Entering Gaussian System, Link 0=g09 Initial command: /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11042.inp" -scrdir="/scratch/" Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID= 11043. 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 11-Mar-2018 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=23GB %chk=IRC0r_Theocat_m062xdef2tzvp_373tol.chk ---------------------------------------------------------------------- #p irc=(lqa,calcfc,maxcyc=500,stepsize=10,maxpoints=4000,reverse,recal c=40) scrf=(solvent=thf,read,smd) geom=connectivity def2tzvp empirical dispersion=gd3 int=grid=ultrafine rm062x scf=xqc nosymm ---------------------------------------------------------------------- 1/6=500,10=4,14=-1,18=10,22=2,26=4,38=1,39=10,40=2,42=4000,44=3,45=2,57=2,71=40/1,23; 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=20,74=-55,75=-5,116=1,124=31,140=1/1,2,3; 4//1; 5/5=2,8=3,13=1,38=5,53=20/2,8; 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=500,10=4,14=-1,18=10,22=2,26=4,39=10,42=4000,44=3,45=2,71=40/23(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=20,74=-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=20/2,8; 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=500,14=-1,18=10,22=2,26=4,39=10,42=4000,44=3,45=2,71=40/23(-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 Sun Mar 11 21:52:32 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 1.85159 -0.12661 0.38264 C 1.7831 1.667 0.51727 C 2.7982 2.46209 -0.01306 C 0.69405 2.25926 1.14808 C 2.72161 3.8418 0.08847 C 0.62071 3.64212 1.2489 C 1.63216 4.43107 0.71994 O 0.61278 -0.76875 0.95763 Si -1.24451 -0.93251 -0.20412 H -0.52553 0.21139 -0.83861 C 3.38925 -0.7493 1.12045 C 2.24351 -0.61048 -1.32962 C -2.97359 -0.23482 -0.56806 C -4.15535 -0.83234 -0.11402 C -3.09453 0.91109 -1.35617 C -5.40021 -0.31441 -0.44338 C -4.33566 1.44075 -1.69139 C -5.49237 0.82537 -1.2345 H -4.08971 -1.71325 0.51302 H -2.19572 1.40401 -1.71495 H -6.30161 -0.79454 -0.08171 H -4.40113 2.33228 -2.30328 H -6.46292 1.23306 -1.48966 H 1.53238 -1.40255 -1.57877 H 2.09412 0.20841 -2.03155 C 3.89331 -1.77355 0.09573 C 3.6854 -1.14162 -1.2842 H 1.57306 5.5092 0.79727 H 3.64911 2.00836 -0.51056 H -0.09093 1.63433 1.55621 H 4.93619 -2.03275 0.27425 H 3.30448 -2.69146 0.17277 H 4.39079 -0.31643 -1.41053 H 4.09695 0.07693 1.21973 H 3.19422 -1.15753 2.11092 H 3.50878 4.45839 -0.32552 H -0.22807 4.10191 1.73824 H 3.8669 -1.85217 -2.08977 O -0.76192 -2.24361 -1.11686 O -1.67548 -1.8304 1.14829 C -0.99923 -3.45676 -0.41461 C -1.06431 -3.10355 1.07571 H -1.94843 -3.88884 -0.74832 H -0.19829 -4.16587 -0.6327 H -1.66565 -3.82595 1.63105 H -0.06152 -3.0642 1.51015 NAtoms= 46 NQM= 46 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 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 1 1 1 1 1 1 0 0 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 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 Atom 41 42 43 44 45 46 IAtWgt= 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 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 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Sun Mar 11 21:52:33 2018, MaxMem= 3087007744 cpu: 2.5 (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 ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path =4000 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 40 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 Sun Mar 11 21:52:33 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.851593 -0.126608 0.382644 2 6 0 1.783102 1.666999 0.517274 3 6 0 2.798199 2.462092 -0.013056 4 6 0 0.694047 2.259261 1.148083 5 6 0 2.721612 3.841798 0.088471 6 6 0 0.620712 3.642122 1.248899 7 6 0 1.632156 4.431068 0.719940 8 8 0 0.612783 -0.768749 0.957634 9 14 0 -1.244511 -0.932514 -0.204118 10 1 0 -0.525529 0.211389 -0.838606 11 6 0 3.389253 -0.749300 1.120450 12 6 0 2.243512 -0.610479 -1.329616 13 6 0 -2.973585 -0.234820 -0.568055 14 6 0 -4.155347 -0.832337 -0.114016 15 6 0 -3.094530 0.911094 -1.356166 16 6 0 -5.400212 -0.314409 -0.443379 17 6 0 -4.335658 1.440745 -1.691394 18 6 0 -5.492373 0.825373 -1.234498 19 1 0 -4.089706 -1.713245 0.513019 20 1 0 -2.195724 1.404009 -1.714950 21 1 0 -6.301608 -0.794543 -0.081706 22 1 0 -4.401132 2.332282 -2.303279 23 1 0 -6.462915 1.233060 -1.489662 24 1 0 1.532382 -1.402553 -1.578771 25 1 0 2.094118 0.208411 -2.031554 26 6 0 3.893314 -1.773547 0.095727 27 6 0 3.685402 -1.141622 -1.284203 28 1 0 1.573063 5.509200 0.797267 29 1 0 3.649106 2.008364 -0.510564 30 1 0 -0.090925 1.634328 1.556212 31 1 0 4.936194 -2.032746 0.274253 32 1 0 3.304476 -2.691455 0.172771 33 1 0 4.390786 -0.316426 -1.410525 34 1 0 4.096953 0.076934 1.219733 35 1 0 3.194222 -1.157530 2.110923 36 1 0 3.508784 4.458386 -0.325524 37 1 0 -0.228068 4.101910 1.738242 38 1 0 3.866898 -1.852173 -2.089775 39 8 0 -0.761922 -2.243614 -1.116857 40 8 0 -1.675478 -1.830402 1.148292 41 6 0 -0.999230 -3.456760 -0.414605 42 6 0 -1.064312 -3.103547 1.075711 43 1 0 -1.948426 -3.888841 -0.748323 44 1 0 -0.198288 -4.165875 -0.632700 45 1 0 -1.665645 -3.825950 1.631048 46 1 0 -0.061524 -3.064200 1.510147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799956 0.000000 3 C 2.784602 1.394218 0.000000 4 C 2.760105 1.390948 2.411813 0.000000 5 C 4.073293 2.407161 1.385555 2.781766 0.000000 6 C 4.058176 2.405730 2.779649 1.388469 2.408370 7 C 4.575405 2.775596 2.402875 2.404184 1.390290 8 O 1.509175 2.737961 4.019529 3.035081 5.143904 9 Si 3.252635 4.055159 5.282363 3.971635 6.213678 10 H 2.693771 3.047456 4.098093 3.102915 4.958151 11 C 1.815627 2.963451 3.456475 4.039349 4.752779 12 C 1.821968 2.968145 3.388466 4.095759 4.697054 13 C 4.919134 5.236499 6.394908 4.755743 7.034565 14 C 6.068612 6.473823 7.695145 5.887911 8.317518 15 C 5.344569 5.279438 6.239695 4.737313 6.671095 16 C 7.301114 7.513244 8.666492 6.804155 9.138979 17 C 6.711207 6.509119 7.399452 5.833569 7.664074 18 C 7.579924 7.530576 8.538405 6.782663 8.849781 19 H 6.150890 6.776130 8.071767 6.250472 8.799591 20 H 4.808686 4.569797 5.381008 4.156825 5.777139 21 H 8.193683 8.472337 9.665240 7.731577 10.146089 22 H 7.235806 6.829559 7.555947 6.154517 7.663719 23 H 8.630485 8.497817 9.458283 7.696291 9.677373 24 H 2.361584 3.725374 4.357664 4.641920 5.630025 25 H 2.449369 2.953089 3.106307 4.034387 4.253205 26 C 2.638817 4.058085 4.376271 5.254170 5.736291 27 C 2.677963 3.840887 3.922971 5.141033 5.258099 28 H 5.657899 3.858111 3.382669 3.384944 2.145177 29 H 2.930355 2.157534 1.085093 3.398004 2.140226 30 H 2.872548 2.142997 3.390403 1.083186 3.864913 31 H 3.627654 4.867151 4.985693 6.097599 6.280856 32 H 2.955225 4.629188 5.181688 5.681123 6.559743 33 H 3.114320 3.801368 3.494197 5.181363 4.724824 34 H 2.404951 2.894074 2.982534 4.043198 4.164795 35 H 2.419174 3.536798 4.215422 4.341935 5.413590 36 H 4.926454 3.388234 2.141905 3.863989 1.082226 37 H 4.903366 3.385906 3.861909 2.143348 3.389692 38 H 3.626553 4.850101 4.905891 6.120016 6.203043 39 O 3.682483 4.943726 6.003041 5.246492 7.114778 40 O 3.991160 4.959009 6.307775 4.726520 7.254755 41 C 4.455638 5.904462 7.043757 6.162960 8.207722 42 C 4.224335 5.583702 6.861541 5.644181 7.971554 43 H 5.465677 6.811270 7.962752 6.955442 9.070406 44 H 4.642048 6.266639 7.300194 6.726799 8.553872 45 H 5.254960 6.580793 7.884697 6.544555 8.967827 46 H 3.682489 5.174233 6.406096 5.388990 7.580225 6 7 8 9 10 6 C 0.000000 7 C 1.387535 0.000000 8 O 4.420484 5.304123 0.000000 9 Si 5.149525 6.156063 2.196822 0.000000 10 H 4.176299 4.989024 2.341560 1.492657 0.000000 11 C 5.192871 5.484889 2.781308 4.822843 4.481779 12 C 5.231332 5.476462 2.813510 3.679233 2.929871 13 C 5.590257 6.681489 3.933808 1.899717 2.503054 14 C 6.684988 7.867281 4.887488 2.913953 3.845773 15 C 5.296027 6.248359 4.681849 2.854588 2.712420 16 C 7.400640 8.563122 6.190749 4.208224 4.918862 17 C 6.169035 7.097279 6.032104 4.171275 4.093366 18 C 7.174339 8.220692 6.679790 4.711282 5.020283 19 H 7.170043 8.398518 4.816966 3.036274 4.270183 20 H 4.661101 5.453846 4.444243 2.940537 2.231563 21 H 8.329047 9.533848 6.992117 5.060460 5.911674 22 H 6.289083 7.067200 6.737157 5.002962 4.654434 23 H 7.967501 8.979965 7.749968 5.794314 6.059723 24 H 5.854537 6.270978 2.771411 3.133966 2.718023 25 H 4.972189 5.061122 3.476268 3.973371 2.878486 26 C 6.431889 6.633229 3.537568 5.214834 4.933470 27 C 6.220381 6.267957 3.821761 5.051173 4.445350 28 H 2.144044 1.082516 6.352991 7.101913 5.928488 29 H 3.864718 3.384039 4.368892 5.717531 4.556787 30 H 2.152233 3.389707 2.574545 3.319367 2.819360 31 H 7.195655 7.272977 4.555939 6.296067 6.008745 32 H 6.962387 7.336647 3.399709 4.891748 4.911041 33 H 6.079153 5.889620 4.481750 5.795822 4.977533 34 H 4.979525 5.028270 3.594901 5.619393 5.061835 35 H 5.513864 5.967186 2.853954 5.011227 4.940669 36 H 3.389108 2.148365 6.111976 7.188209 5.880129 37 H 1.082261 2.146093 5.003968 5.491024 4.675979 38 H 7.202204 7.236552 4.588003 5.525213 5.011699 39 O 6.492331 7.325081 2.892845 1.668822 2.482004 40 O 5.935582 7.094359 2.529742 1.679568 3.072305 41 C 7.468975 8.392212 3.421554 2.544855 3.722833 42 C 6.955095 8.010489 2.877129 2.526622 3.865708 43 H 8.203948 9.175906 4.382357 3.087317 4.341045 44 H 8.073165 8.893120 3.837638 3.425330 4.394306 45 H 7.819563 8.937782 3.871847 3.452124 4.868178 46 H 6.745995 7.724767 2.455414 2.980310 4.057268 11 12 13 14 15 11 C 0.000000 12 C 2.708287 0.000000 13 C 6.603139 5.285754 0.000000 14 C 7.645377 6.517078 1.399907 0.000000 15 C 7.136524 5.550728 1.396018 2.389105 0.000000 16 C 8.938086 7.700623 2.431131 1.387955 2.766082 17 C 8.507468 6.901006 2.434061 2.772640 1.390434 18 C 9.322481 7.868585 2.812907 2.406475 2.402458 19 H 7.565249 6.687380 2.144805 1.083273 3.372148 20 H 6.623307 4.890139 2.146205 3.377034 1.086068 21 H 9.765245 8.637722 3.409628 2.146837 3.849519 22 H 9.050313 7.332064 3.411584 3.855917 2.150350 23 H 10.383046 8.900906 3.896082 3.388678 3.386370 24 H 3.340734 1.093236 4.763285 5.900925 5.177918 25 H 3.539734 1.088860 5.293382 6.619360 5.279392 26 C 1.534020 2.471068 7.068422 8.106221 7.625304 27 C 2.454379 1.537277 6.758496 7.933621 7.084229 28 H 6.524708 6.513340 7.451837 8.594196 6.896831 29 H 3.214411 3.082998 6.992511 8.314825 6.884451 30 H 4.240661 4.337829 4.039301 5.039209 4.245781 31 H 2.180896 3.441769 8.155159 9.178663 8.707295 32 H 2.162695 2.777278 6.782177 7.693343 7.500886 33 H 2.756135 2.168824 7.412852 8.659301 7.585494 34 H 1.092410 3.225982 7.299718 8.408693 7.684303 35 H 1.088910 3.611153 6.787500 7.685849 7.473173 36 H 5.406026 5.320010 8.006629 9.315331 7.566324 37 H 6.082838 6.142237 5.627086 6.572760 5.288976 38 H 3.427830 2.180603 7.191917 8.324668 7.525643 39 O 4.946794 3.427102 3.037744 3.809557 3.930714 40 O 5.178905 4.794447 2.678957 2.956232 3.975150 41 C 5.380104 4.410662 3.781868 4.115705 4.935075 42 C 5.037730 4.789852 3.817969 4.016011 5.114015 43 H 6.468373 5.353308 3.799384 3.822965 4.972163 44 H 5.255185 4.369087 4.812447 5.199983 5.889587 45 H 5.939569 5.863983 4.409419 4.266800 5.779684 46 H 4.173546 4.404338 4.561186 4.937459 5.763492 16 17 18 19 20 16 C 0.000000 17 C 2.402370 0.000000 18 C 1.390491 1.387597 0.000000 19 H 2.142164 3.855850 3.386129 0.000000 20 H 3.852090 2.140379 3.381353 4.274142 0.000000 21 H 1.083444 3.384164 2.146606 2.467837 4.935524 22 H 3.385611 1.083295 2.145664 4.939110 2.464071 23 H 2.149118 2.146870 1.083175 4.280603 4.276552 24 H 7.108729 6.521573 7.377626 6.006662 4.668416 25 H 7.678582 6.555637 7.653155 6.957535 4.464576 26 C 9.422810 9.013404 9.829293 7.994146 7.102943 27 C 9.161858 8.436340 9.386325 8.000566 6.422883 28 H 9.169525 7.593335 8.717034 9.182127 6.112903 29 H 9.342909 8.091539 9.246090 8.647965 5.998152 30 H 5.998706 5.348100 6.133360 5.318341 3.896630 31 H 10.502808 10.094362 10.917884 9.034709 8.162871 32 H 9.044423 8.883796 9.577737 7.466364 7.112560 33 H 9.838649 8.906030 9.950453 8.807376 6.814300 34 H 9.649624 9.024609 9.926660 8.409850 7.069036 35 H 9.005532 8.826536 9.517388 7.477815 7.088745 36 H 10.107605 8.515106 9.749146 9.824929 6.618243 37 H 7.142438 5.976328 6.876466 7.087274 4.803631 38 H 9.537016 8.847821 9.772242 8.372657 6.891923 39 O 5.068445 5.164899 5.640008 3.743252 3.964676 40 O 4.324962 5.083382 5.224894 2.499159 4.350888 41 C 5.407757 6.061971 6.260768 3.667611 5.171999 42 C 5.374659 6.245732 6.354621 3.376769 5.420880 43 H 4.978391 5.915467 5.917748 3.302920 5.386073 44 H 6.475311 7.047897 7.300826 4.740380 6.015366 45 H 5.530023 6.775372 6.670083 3.404348 6.231305 46 H 6.314998 6.986603 7.221909 4.364126 5.909395 21 22 23 24 25 21 H 0.000000 22 H 4.280681 0.000000 23 H 2.473769 2.474108 0.000000 24 H 7.998892 7.048439 8.418977 0.000000 25 H 8.677329 6.839074 8.635182 1.765153 0.000000 26 C 10.243357 9.560905 10.899753 2.918147 3.419150 27 C 10.065129 8.859941 10.424474 2.188687 2.216598 28 H 10.125227 7.442929 9.385753 7.308867 6.030928 29 H 10.346831 8.253792 10.188852 4.154027 2.823337 30 H 6.866933 5.827581 7.073940 4.656811 4.436183 31 H 11.311412 10.624632 11.988185 3.926420 4.291495 32 H 9.794891 9.526025 10.656802 2.805260 3.838390 33 H 10.785251 9.225534 10.964032 3.062426 2.436353 34 H 10.515859 9.471835 10.963041 4.074007 3.820929 35 H 9.752444 9.452691 10.580143 4.054083 4.498460 36 H 11.130881 8.426067 10.544796 6.310895 4.793131 37 H 8.010952 6.072886 7.584391 6.663398 5.896036 38 H 10.418706 9.269065 10.797399 2.431717 2.718850 39 O 5.818889 5.965758 6.687867 2.486881 3.873766 40 O 4.897650 6.055615 6.266032 4.232055 5.336481 41 C 5.942511 6.975173 7.280248 3.461807 5.061305 42 C 5.839553 7.218045 7.384593 4.084419 5.531712 43 H 5.382309 6.865568 6.867610 4.357441 5.897145 44 H 6.994283 7.917119 8.314351 3.395028 5.132864 45 H 5.797854 7.802925 7.638469 5.138401 6.620162 46 H 6.828176 7.905469 8.273035 3.852664 5.282085 26 27 28 29 30 26 C 0.000000 27 C 1.531915 0.000000 28 H 7.675554 7.282028 0.000000 29 H 3.837978 3.243801 4.275071 0.000000 30 H 5.442498 5.480374 4.284797 4.289440 0.000000 31 H 1.089337 2.188005 8.274367 4.313131 6.353171 32 H 1.093262 2.160986 8.404673 4.761724 5.670543 33 H 2.153944 1.092919 6.837531 2.600897 5.717753 34 H 2.174658 2.814951 6.004832 2.631524 4.480738 35 H 2.220185 3.430509 6.985638 4.135456 4.346765 36 H 6.257979 5.684219 2.472223 2.461003 4.947134 37 H 7.362380 7.207291 2.471836 4.946973 2.478085 38 H 2.187075 1.089390 8.233256 4.176732 6.411963 39 O 4.833482 4.584875 8.319985 6.156629 4.757517 40 O 5.667678 5.927097 8.034052 6.770460 3.831653 41 C 5.199099 5.297343 9.406049 7.175222 5.534285 42 C 5.225641 5.654921 9.011808 7.131915 4.860640 43 H 6.269993 6.290819 10.154453 8.134244 6.266306 44 H 4.795315 4.965240 9.939294 7.275891 6.200421 45 H 6.121405 6.658679 9.916121 8.177549 5.683307 46 H 4.393986 5.054122 8.756898 6.601739 4.698846 31 32 33 34 35 31 H 0.000000 32 H 1.762583 0.000000 33 H 2.466111 3.054122 0.000000 34 H 2.459473 3.064005 2.675692 0.000000 35 H 2.678400 2.474170 3.813111 1.770041 0.000000 36 H 6.673232 7.170095 4.975338 4.683042 6.129742 37 H 8.151495 7.815329 7.125324 5.930859 6.285910 38 H 2.600890 2.477867 1.759079 3.837606 4.310555 39 O 5.869257 4.289440 5.509146 5.869690 5.220078 40 O 6.672263 5.147135 6.755681 6.079802 5.009331 41 C 6.142605 4.410509 6.317106 6.413200 5.408307 42 C 6.147766 4.480115 6.611165 6.064228 4.795181 43 H 7.203384 5.465814 7.306591 7.493145 6.487078 44 H 5.633446 3.884849 6.040105 6.315222 5.299692 45 H 6.974292 5.302429 7.632056 6.972031 5.564985 46 H 5.250573 3.641081 5.991966 5.219578 3.820498 36 37 38 39 40 36 H 0.000000 37 H 4.283721 0.000000 38 H 6.562315 8.177626 0.000000 39 O 7.986360 6.978701 4.746132 0.000000 40 O 8.282364 6.134767 6.418994 2.477141 0.000000 41 C 9.109317 7.897021 5.390742 1.421688 2.354782 42 C 8.947597 7.284014 5.991917 2.374506 1.414104 43 H 9.981788 8.543696 6.305989 2.061645 2.812262 44 H 9.392264 8.601077 4.899186 2.060868 3.287622 45 H 9.961582 8.057858 6.953370 3.297193 2.053135 46 H 8.526786 7.171673 5.464517 2.839906 2.063503 41 42 43 44 45 41 C 0.000000 42 C 1.532983 0.000000 43 H 1.095004 2.173809 0.000000 44 H 1.091750 2.190253 1.775697 0.000000 45 H 2.182912 1.091726 2.396941 2.719051 0.000000 46 H 2.176710 1.093557 3.056324 2.413335 1.779911 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3068600 0.1669373 0.1217886 Leave Link 202 at Sun Mar 11 21:52:33 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2310.9658993761 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035218509 Hartrees. Nuclear repulsion after empirical dispersion term = 2310.9623775252 Hartrees. Force inversion solution in PCM. Using the following non-standard input for PCM: 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= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3704 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 259 GePol: Fraction of low-weight points (<1% of avg) = 6.99% GePol: Cavity surface area = 404.362 Ang**2 GePol: Cavity volume = 510.822 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085695574 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2310.9538079677 Hartrees. Leave Link 301 at Sun Mar 11 21:52:34 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= 61075 NPrTT= 188181 LenC2= 51670 LenP2D= 110088. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.99D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Sun Mar 11 21:52:38 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 11 21:52:39 2018, MaxMem= 3087007744 cpu: 4.7 (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= -1555.74979419352 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sun Mar 11 21:52:53 2018, MaxMem= 3087007744 cpu: 166.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2087. Iteration 1 A*A^-1 deviation from orthogonality is 9.29D-15 for 3357 2277. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 1980. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-08 for 2412 2400. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 29. Iteration 2 A*A^-1 deviation from orthogonality is 1.46D-14 for 2935 278. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 237. Iteration 2 A^-1*A deviation from orthogonality is 9.22D-16 for 2121 657. E= -1555.64368050212 DIIS: error= 2.13D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1555.64368050212 IErMin= 1 ErrMin= 2.13D-02 ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-01 BMatP= 9.26D-01 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.319 Goal= None Shift= 0.000 GapD= 0.319 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.26D-03 MaxDP=1.49D-01 OVMax= 1.54D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-03 CP: 9.78D-01 E= -1556.00142144369 Delta-E= -0.357740941576 Rises=F Damp=T DIIS: error= 4.80D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.00142144369 IErMin= 2 ErrMin= 4.80D-03 ErrMax= 4.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-02 BMatP= 9.26D-01 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.80D-02 Coeff-Com: -0.729D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.694D-01 0.107D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.97D-04 MaxDP=8.99D-02 DE=-3.58D-01 OVMax= 8.39D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.75D-04 CP: 9.50D-01 1.11D+00 E= -1556.34809994611 Delta-E= -0.346678502414 Rises=F Damp=F DIIS: error= 3.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.34809994611 IErMin= 3 ErrMin= 3.00D-03 ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 6.65D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: -0.918D-01 0.401D+00 0.691D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.891D-01 0.389D+00 0.700D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=2.15D-02 DE=-3.47D-01 OVMax= 3.35D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.85D-04 CP: 9.51D-01 1.20D+00 9.08D-01 E= -1556.36161312056 Delta-E= -0.013513174456 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36161312056 IErMin= 4 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-03 BMatP= 2.46D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.383D-01 0.108D+00 0.369D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.155D+00 0.845D+00 Coeff: -0.378D-01 0.107D+00 0.366D+00 0.565D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=8.54D-05 MaxDP=7.17D-03 DE=-1.35D-02 OVMax= 1.18D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 5.31D-05 CP: 9.50D-01 1.18D+00 9.32D-01 6.83D-01 E= -1556.36575413592 Delta-E= -0.004141015354 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36575413592 IErMin= 5 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 5.26D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: -0.838D-02 0.159D-01 0.912D-01 0.221D+00 0.681D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.836D-02 0.159D-01 0.910D-01 0.220D+00 0.681D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.26D-03 DE=-4.14D-03 OVMax= 1.97D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 9.50D-01 1.19D+00 9.34D-01 7.19D-01 8.57D-01 E= -1556.36588576602 Delta-E= -0.000131630105 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36588576602 IErMin= 6 ErrMin= 8.12D-05 ErrMax= 8.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.277D-02 0.256D-01 0.783D-01 0.321D+00 0.574D+00 Coeff: -0.222D-02 0.277D-02 0.256D-01 0.783D-01 0.321D+00 0.574D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=3.16D-04 DE=-1.32D-04 OVMax= 4.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.05D-06 CP: 9.50D-01 1.19D+00 9.34D-01 7.19D-01 8.94D-01 CP: 9.41D-01 E= -1556.36589699783 Delta-E= -0.000011231814 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36589699783 IErMin= 7 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-03-0.186D-02-0.802D-02-0.124D-01-0.117D-01 0.164D+00 Coeff-Com: 0.869D+00 Coeff: 0.741D-03-0.186D-02-0.802D-02-0.124D-01-0.117D-01 0.164D+00 Coeff: 0.869D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=1.07D-04 DE=-1.12D-05 OVMax= 1.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 9.50D-01 1.19D+00 9.34D-01 7.22D-01 9.14D-01 CP: 1.02D+00 9.73D-01 E= -1556.36589772681 Delta-E= -0.000000728972 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36589772681 IErMin= 8 ErrMin= 5.15D-06 ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 8.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03-0.777D-03-0.425D-02-0.829D-02-0.196D-01 0.301D-01 Coeff-Com: 0.322D+00 0.680D+00 Coeff: 0.356D-03-0.777D-03-0.425D-02-0.829D-02-0.196D-01 0.301D-01 Coeff: 0.322D+00 0.680D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=2.69D-05 DE=-7.29D-07 OVMax= 4.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 9.50D-01 1.19D+00 9.34D-01 7.22D-01 9.15D-01 CP: 1.03D+00 1.01D+00 9.58D-01 E= -1556.36589779002 Delta-E= -0.000000063210 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36589779002 IErMin= 9 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 7.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-04-0.731D-04-0.694D-03-0.157D-02-0.540D-02-0.573D-02 Coeff-Com: 0.275D-01 0.239D+00 0.746D+00 Coeff: 0.407D-04-0.731D-04-0.694D-03-0.157D-02-0.540D-02-0.573D-02 Coeff: 0.275D-01 0.239D+00 0.746D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=6.99D-06 DE=-6.32D-08 OVMax= 1.71D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.78D-08 CP: 9.50D-01 1.19D+00 9.34D-01 7.22D-01 9.15D-01 CP: 1.04D+00 1.01D+00 9.99D-01 9.94D-01 E= -1556.36589779652 Delta-E= -0.000000006503 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1556.36589779652 IErMin=10 ErrMin= 5.98D-07 ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 6.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.330D-04 0.705D-04 0.862D-04-0.495D-03-0.415D-02 Coeff-Com: -0.141D-01 0.279D-01 0.244D+00 0.747D+00 Coeff: -0.132D-04 0.330D-04 0.705D-04 0.862D-04-0.495D-03-0.415D-02 Coeff: -0.141D-01 0.279D-01 0.244D+00 0.747D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=2.74D-06 DE=-6.50D-09 OVMax= 7.36D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.41D-08 CP: 9.50D-01 1.19D+00 9.34D-01 7.22D-01 9.15D-01 CP: 1.04D+00 1.02D+00 1.02D+00 1.03D+00 1.04D+00 E= -1556.36589779692 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1556.36589779692 IErMin=11 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-11 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-05 0.186D-04 0.774D-04 0.153D-03 0.174D-03-0.122D-02 Coeff-Com: -0.762D-02-0.715D-02 0.427D-01 0.317D+00 0.656D+00 Coeff: -0.815D-05 0.186D-04 0.774D-04 0.153D-03 0.174D-03-0.122D-02 Coeff: -0.762D-02-0.715D-02 0.427D-01 0.317D+00 0.656D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=8.18D-07 DE=-3.97D-10 OVMax= 3.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 9.50D-01 1.19D+00 9.34D-01 7.22D-01 9.15D-01 CP: 1.04D+00 1.02D+00 1.02D+00 1.04D+00 1.09D+00 CP: 9.53D-01 E= -1556.36589779696 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 9.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1556.36589779696 IErMin=12 ErrMin= 9.20D-08 ErrMax= 9.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-12 BMatP= 6.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-06 0.106D-05 0.137D-04 0.366D-04 0.110D-03 0.217D-03 Coeff-Com: -0.427D-03-0.699D-02-0.229D-01 0.133D-02 0.251D+00 0.778D+00 Coeff: -0.521D-06 0.106D-05 0.137D-04 0.366D-04 0.110D-03 0.217D-03 Coeff: -0.427D-03-0.699D-02-0.229D-01 0.133D-02 0.251D+00 0.778D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=5.70D-09 MaxDP=3.11D-07 DE=-4.00D-11 OVMax= 1.56D-06 Error on total polarization charges = 0.01669 SCF Done: E(RM062X) = -1556.36589780 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0036 KE= 1.550708433018D+03 PE=-8.280577044563D+03 EE= 2.862548905780D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.38 (included in total energy above) Leave Link 502 at Sun Mar 11 22:22:49 2018, MaxMem= 3087007744 cpu: 21462.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 11 22:22:50 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.53402433D+02 Leave Link 801 at Sun Mar 11 22:22:50 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 46. Will process 47 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51670 LenP2D= 110088. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 6 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sun Mar 11 22:22:58 2018, MaxMem= 3087007744 cpu: 87.2 (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 Sun Mar 11 22:22:59 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 46. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007272. G2DrvN: will do 47 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= 7.4257, EpsInf= 1.9740) 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 = 287 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 11 23:41:50 2018, MaxMem= 3087007744 cpu: 56603.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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= 3087006417 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= 740000000 NMat= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 7.09D-14 1.00D-09 XBig12= 1.05D-01 8.52D-02. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.09D-14 1.00D-09 XBig12= 3.79D-02 3.36D-02. 135 vectors produced by pass 2 Test12= 7.09D-14 1.00D-09 XBig12= 7.66D-04 3.44D-03. 135 vectors produced by pass 3 Test12= 7.09D-14 1.00D-09 XBig12= 8.49D-06 2.19D-04. 135 vectors produced by pass 4 Test12= 7.09D-14 1.00D-09 XBig12= 7.52D-08 2.57D-05. 135 vectors produced by pass 5 Test12= 7.09D-14 1.00D-09 XBig12= 4.56D-10 1.90D-06. 118 vectors produced by pass 6 Test12= 7.09D-14 1.00D-09 XBig12= 2.12D-12 6.63D-08. 22 vectors produced by pass 7 Test12= 7.09D-14 1.00D-09 XBig12= 9.02D-15 5.78D-09. 17 vectors produced by pass 8 Test12= 7.09D-14 1.00D-09 XBig12= 7.62D-15 7.50D-09. 9 vectors produced by pass 9 Test12= 7.09D-14 1.00D-09 XBig12= 1.12D-14 7.03D-09. 8 vectors produced by pass 10 Test12= 7.09D-14 1.00D-09 XBig12= 9.38D-15 7.89D-09. 5 vectors produced by pass 11 Test12= 7.09D-14 1.00D-09 XBig12= 3.05D-15 3.20D-09. 3 vectors produced by pass 12 Test12= 7.09D-14 1.00D-09 XBig12= 2.02D-15 2.93D-09. 3 vectors produced by pass 13 Test12= 7.09D-14 1.00D-09 XBig12= 6.27D-15 6.25D-09. 3 vectors produced by pass 14 Test12= 7.09D-14 1.00D-09 XBig12= 4.18D-15 3.85D-09. 2 vectors produced by pass 15 Test12= 7.09D-14 1.00D-09 XBig12= 4.33D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 1000 with 141 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 12 06:44:11 2018, MaxMem= 3087007744 cpu: 303742.3 (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 -- -78.09880 -67.02077 -19.59921 -19.59371 -19.58846 Alpha occ. eigenvalues -- -10.57036 -10.56492 -10.56092 -10.55933 -10.55678 Alpha occ. eigenvalues -- -10.55420 -10.55303 -10.55134 -10.54748 -10.54686 Alpha occ. eigenvalues -- -10.54605 -10.54230 -10.53493 -10.53188 -10.53106 Alpha occ. eigenvalues -- -10.53030 -10.52844 -10.50802 -6.90811 -5.55081 Alpha occ. eigenvalues -- -5.02449 -5.02442 -5.02401 -3.86450 -3.86170 Alpha occ. eigenvalues -- -3.86031 -1.14293 -1.10481 -1.08279 -0.97769 Alpha occ. eigenvalues -- -0.94806 -0.93741 -0.86438 -0.85816 -0.83204 Alpha occ. eigenvalues -- -0.83033 -0.82679 -0.80890 -0.77918 -0.70470 Alpha occ. eigenvalues -- -0.70058 -0.68620 -0.67427 -0.67064 -0.66872 Alpha occ. eigenvalues -- -0.63719 -0.61006 -0.59703 -0.57728 -0.56200 Alpha occ. eigenvalues -- -0.56003 -0.55113 -0.54250 -0.53351 -0.52479 Alpha occ. eigenvalues -- -0.51333 -0.50947 -0.50778 -0.50222 -0.49900 Alpha occ. eigenvalues -- -0.48484 -0.47588 -0.47517 -0.46940 -0.45624 Alpha occ. eigenvalues -- -0.45227 -0.44823 -0.43958 -0.43206 -0.42917 Alpha occ. eigenvalues -- -0.42017 -0.41636 -0.41283 -0.40203 -0.39991 Alpha occ. eigenvalues -- -0.39111 -0.38588 -0.37544 -0.36579 -0.35892 Alpha occ. eigenvalues -- -0.34597 -0.32449 -0.32247 -0.32138 -0.30571 Alpha occ. eigenvalues -- -0.30111 -0.29938 Alpha virt. eigenvalues -- -0.01015 0.00675 0.01254 0.02882 0.05301 Alpha virt. eigenvalues -- 0.06126 0.07450 0.07727 0.08574 0.09224 Alpha virt. eigenvalues -- 0.09631 0.10108 0.10833 0.11110 0.11417 Alpha virt. eigenvalues -- 0.12412 0.12466 0.12697 0.12796 0.13250 Alpha virt. eigenvalues -- 0.13722 0.13835 0.14523 0.14822 0.14982 Alpha virt. eigenvalues -- 0.15962 0.16588 0.16766 0.17507 0.17927 Alpha virt. eigenvalues -- 0.18231 0.18906 0.19028 0.19375 0.19717 Alpha virt. eigenvalues -- 0.20129 0.20486 0.21081 0.21991 0.22191 Alpha virt. eigenvalues -- 0.22359 0.22991 0.23009 0.23665 0.23847 Alpha virt. eigenvalues -- 0.24072 0.24431 0.24620 0.25439 0.25753 Alpha virt. eigenvalues -- 0.25987 0.26117 0.26401 0.26547 0.27156 Alpha virt. eigenvalues -- 0.27528 0.27907 0.28482 0.28697 0.29240 Alpha virt. eigenvalues -- 0.29589 0.30172 0.30665 0.30992 0.31470 Alpha virt. eigenvalues -- 0.31671 0.32424 0.32812 0.33655 0.34132 Alpha virt. eigenvalues -- 0.34509 0.35396 0.36019 0.36237 0.36853 Alpha virt. eigenvalues -- 0.37292 0.38011 0.38266 0.38366 0.39309 Alpha virt. eigenvalues -- 0.39484 0.39881 0.40103 0.40376 0.41160 Alpha virt. eigenvalues -- 0.41784 0.41888 0.42616 0.42999 0.43239 Alpha virt. eigenvalues -- 0.43475 0.43947 0.44224 0.44455 0.44553 Alpha virt. eigenvalues -- 0.44755 0.44839 0.45030 0.45485 0.45712 Alpha virt. eigenvalues -- 0.46004 0.46030 0.46487 0.46690 0.46746 Alpha virt. eigenvalues -- 0.47242 0.47867 0.48011 0.48348 0.48907 Alpha virt. eigenvalues -- 0.49307 0.49539 0.49790 0.50389 0.50832 Alpha virt. eigenvalues -- 0.51251 0.51576 0.52027 0.52625 0.53247 Alpha virt. eigenvalues -- 0.53466 0.53668 0.53953 0.54257 0.54421 Alpha virt. eigenvalues -- 0.55138 0.55490 0.55706 0.56759 0.57003 Alpha virt. eigenvalues -- 0.57212 0.57496 0.58221 0.59396 0.60383 Alpha virt. eigenvalues -- 0.60831 0.62574 0.63018 0.63520 0.64151 Alpha virt. eigenvalues -- 0.64400 0.64935 0.65691 0.66327 0.66949 Alpha virt. eigenvalues -- 0.67728 0.68041 0.69269 0.69871 0.70293 Alpha virt. eigenvalues -- 0.70836 0.71621 0.71905 0.71967 0.72872 Alpha virt. eigenvalues -- 0.73311 0.74653 0.75007 0.75599 0.75963 Alpha virt. eigenvalues -- 0.76431 0.76734 0.77206 0.77744 0.78166 Alpha virt. eigenvalues -- 0.78682 0.79124 0.79572 0.79850 0.80146 Alpha virt. eigenvalues -- 0.81363 0.81706 0.82349 0.82774 0.83039 Alpha virt. eigenvalues -- 0.84050 0.84935 0.85255 0.86002 0.86996 Alpha virt. eigenvalues -- 0.87458 0.88010 0.88270 0.89112 0.89505 Alpha virt. eigenvalues -- 0.90259 0.91171 0.91728 0.92475 0.93406 Alpha virt. eigenvalues -- 0.93508 0.94325 0.94712 0.94958 0.95246 Alpha virt. eigenvalues -- 0.95600 0.96486 0.97004 0.97285 0.97754 Alpha virt. eigenvalues -- 0.98325 0.98936 1.00114 1.00729 1.01458 Alpha virt. eigenvalues -- 1.02740 1.03517 1.04320 1.05359 1.05759 Alpha virt. eigenvalues -- 1.06058 1.06776 1.07167 1.07719 1.08219 Alpha virt. eigenvalues -- 1.08274 1.09098 1.09957 1.10621 1.11295 Alpha virt. eigenvalues -- 1.11457 1.12526 1.14105 1.14270 1.14832 Alpha virt. eigenvalues -- 1.15070 1.16276 1.16770 1.16944 1.17294 Alpha virt. eigenvalues -- 1.18755 1.20022 1.20282 1.20787 1.21040 Alpha virt. eigenvalues -- 1.21639 1.22892 1.23701 1.23956 1.24373 Alpha virt. eigenvalues -- 1.24527 1.25198 1.25812 1.26354 1.26479 Alpha virt. eigenvalues -- 1.27264 1.27578 1.28479 1.28888 1.29413 Alpha virt. eigenvalues -- 1.29621 1.30438 1.30882 1.31249 1.32866 Alpha virt. eigenvalues -- 1.33277 1.33618 1.33883 1.34713 1.35860 Alpha virt. eigenvalues -- 1.36817 1.36951 1.38312 1.38880 1.40830 Alpha virt. eigenvalues -- 1.43394 1.43584 1.44786 1.45714 1.46415 Alpha virt. eigenvalues -- 1.46714 1.47971 1.48166 1.48396 1.49508 Alpha virt. eigenvalues -- 1.50018 1.50221 1.51330 1.52250 1.53022 Alpha virt. eigenvalues -- 1.53527 1.53996 1.55388 1.55900 1.56174 Alpha virt. eigenvalues -- 1.56740 1.57150 1.57584 1.58493 1.58940 Alpha virt. eigenvalues -- 1.59284 1.60144 1.60623 1.61024 1.61946 Alpha virt. eigenvalues -- 1.62312 1.63100 1.63405 1.63812 1.64313 Alpha virt. eigenvalues -- 1.64990 1.65134 1.65923 1.66557 1.67463 Alpha virt. eigenvalues -- 1.67948 1.68303 1.68726 1.69121 1.70453 Alpha virt. eigenvalues -- 1.70806 1.71490 1.71781 1.72541 1.73399 Alpha virt. eigenvalues -- 1.73750 1.74441 1.74614 1.75226 1.75351 Alpha virt. eigenvalues -- 1.76117 1.76757 1.76795 1.77316 1.78049 Alpha virt. eigenvalues -- 1.78340 1.79008 1.79573 1.80572 1.81422 Alpha virt. eigenvalues -- 1.82023 1.82712 1.84157 1.85117 1.85442 Alpha virt. eigenvalues -- 1.85868 1.87633 1.88662 1.89082 1.89920 Alpha virt. eigenvalues -- 1.90551 1.91339 1.91839 1.92475 1.93405 Alpha virt. eigenvalues -- 1.93865 1.94757 1.95777 1.96355 1.97882 Alpha virt. eigenvalues -- 1.99007 1.99270 1.99971 2.01572 2.02475 Alpha virt. eigenvalues -- 2.02666 2.03579 2.03845 2.05365 2.06479 Alpha virt. eigenvalues -- 2.07291 2.07855 2.08452 2.08587 2.08596 Alpha virt. eigenvalues -- 2.10393 2.10518 2.11063 2.11772 2.13275 Alpha virt. eigenvalues -- 2.14162 2.15091 2.15332 2.15649 2.16087 Alpha virt. eigenvalues -- 2.17034 2.17938 2.18510 2.19572 2.19971 Alpha virt. eigenvalues -- 2.20985 2.21862 2.22425 2.22836 2.23580 Alpha virt. eigenvalues -- 2.23970 2.25223 2.26183 2.27849 2.28369 Alpha virt. eigenvalues -- 2.28737 2.29656 2.30237 2.30899 2.32284 Alpha virt. eigenvalues -- 2.34472 2.34733 2.36642 2.37700 2.38629 Alpha virt. eigenvalues -- 2.38984 2.39860 2.40661 2.41262 2.42211 Alpha virt. eigenvalues -- 2.42674 2.43283 2.43628 2.44275 2.45444 Alpha virt. eigenvalues -- 2.46061 2.47664 2.47902 2.48803 2.50025 Alpha virt. eigenvalues -- 2.51551 2.52170 2.52808 2.53493 2.54259 Alpha virt. eigenvalues -- 2.54841 2.55811 2.56855 2.57303 2.58311 Alpha virt. eigenvalues -- 2.58637 2.59623 2.60156 2.60567 2.61134 Alpha virt. eigenvalues -- 2.62521 2.62767 2.62833 2.63249 2.64102 Alpha virt. eigenvalues -- 2.64624 2.65090 2.65427 2.65543 2.66211 Alpha virt. eigenvalues -- 2.66486 2.66641 2.67222 2.67457 2.67976 Alpha virt. eigenvalues -- 2.68780 2.69533 2.69624 2.70242 2.70509 Alpha virt. eigenvalues -- 2.70941 2.71099 2.71675 2.71880 2.72266 Alpha virt. eigenvalues -- 2.72969 2.73399 2.73890 2.74487 2.74734 Alpha virt. eigenvalues -- 2.75454 2.75895 2.75986 2.76640 2.77515 Alpha virt. 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22.72222 22.81464 22.82558 22.87742 Alpha virt. eigenvalues -- 22.89349 23.22976 23.24490 44.13938 44.18765 Alpha virt. eigenvalues -- 44.23201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.196715 0.329041 -0.037189 -0.048844 0.003296 0.007506 2 C 0.329041 5.379456 0.409107 0.271982 -0.035187 -0.028747 3 C -0.037189 0.409107 5.115292 -0.040929 0.478397 -0.060731 4 C -0.048844 0.271982 -0.040929 5.207046 -0.061107 0.440399 5 C 0.003296 -0.035187 0.478397 -0.061107 4.946436 -0.027231 6 C 0.007506 -0.028747 -0.060731 0.440399 -0.027231 4.977166 7 C -0.001473 -0.055601 -0.035084 -0.027431 0.493206 0.485483 8 O 0.425152 -0.066449 0.001333 0.028522 -0.000507 0.003138 9 Si 0.007779 0.004017 0.000746 0.000973 0.000121 0.000877 10 H 0.032210 -0.009145 0.000219 -0.009013 0.000456 0.000107 11 C 0.297514 -0.045034 0.006187 0.005457 0.001149 0.000068 12 C 0.309873 -0.048127 -0.009099 0.015317 0.000942 -0.000100 13 C -0.002995 0.000200 0.000035 -0.001057 -0.000009 0.000034 14 C -0.000365 0.000066 0.000006 -0.000089 0.000000 0.000020 15 C -0.000285 -0.000051 -0.000031 -0.000535 -0.000004 0.000057 16 C 0.000011 0.000006 0.000000 0.000039 0.000000 -0.000001 17 C 0.000131 -0.000028 -0.000004 -0.000013 0.000003 -0.000042 18 C -0.000014 -0.000004 0.000000 -0.000028 0.000000 0.000003 19 H -0.000036 0.000005 0.000000 0.000007 0.000000 0.000001 20 H -0.000044 0.000158 -0.000043 -0.000479 0.000035 0.000165 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000001 0.000002 0.000000 0.000001 0.000000 0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.028557 0.004164 0.000459 0.000048 -0.000054 -0.000030 25 H -0.031407 0.005960 -0.003196 -0.000655 -0.000209 0.000049 26 C -0.038460 0.007755 -0.004328 -0.000647 -0.000231 -0.000011 27 C -0.027246 0.001878 -0.000224 -0.000717 0.000428 -0.000001 28 H 0.000030 -0.001044 0.006768 0.006287 -0.037027 -0.036492 29 H -0.000436 -0.060359 0.409818 0.005083 -0.006800 -0.000430 30 H -0.006725 -0.057928 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0.000044 0.000001 0.000008 7 8 9 10 11 12 1 P -0.001473 0.425152 0.007779 0.032210 0.297514 0.309873 2 C -0.055601 -0.066449 0.004017 -0.009145 -0.045034 -0.048127 3 C -0.035084 0.001333 0.000746 0.000219 0.006187 -0.009099 4 C -0.027431 0.028522 0.000973 -0.009013 0.005457 0.015317 5 C 0.493206 -0.000507 0.000121 0.000456 0.001149 0.000942 6 C 0.485483 0.003138 0.000877 0.000107 0.000068 -0.000100 7 C 4.928519 0.000082 -0.000205 -0.000187 0.000082 -0.000231 8 O 0.000082 8.261185 0.100987 -0.059549 -0.030290 -0.036027 9 Si -0.000205 0.100987 11.825076 0.407959 0.000940 -0.003194 10 H -0.000187 -0.059549 0.407959 0.811596 0.001856 0.001653 11 C 0.000082 -0.030290 0.000940 0.001856 5.275373 -0.050590 12 C -0.000231 -0.036027 -0.003194 0.001653 -0.050590 5.396383 13 C 0.000016 0.004514 0.472809 -0.081372 -0.000092 -0.000253 14 C 0.000000 0.001041 -0.053063 0.008495 0.000003 0.000086 15 C 0.000004 -0.001236 -0.079062 0.000734 -0.000004 0.000194 16 C 0.000000 -0.000036 0.009361 -0.000604 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0.000000 0.000000 -0.005611 39 O -0.000342 -0.000029 0.000004 0.000002 0.000000 0.022090 40 O 0.016798 0.000340 -0.000062 0.000003 -0.000001 -0.000068 41 C -0.000353 0.000009 -0.000002 -0.000001 0.000000 -0.002517 42 C -0.003417 -0.000089 0.000004 0.000000 0.000000 0.002446 43 H 0.001867 0.000017 -0.000011 0.000000 0.000000 0.000170 44 H 0.000065 0.000002 0.000000 0.000000 0.000000 -0.002206 45 H -0.000695 0.000003 0.000007 0.000000 0.000000 -0.000048 46 H 0.000580 0.000007 0.000000 0.000000 0.000000 -0.000004 25 26 27 28 29 30 1 P -0.031407 -0.038460 -0.027246 0.000030 -0.000436 -0.006725 2 C 0.005960 0.007755 0.001878 -0.001044 -0.060359 -0.057928 3 C -0.003196 -0.004328 -0.000224 0.006768 0.409818 0.004310 4 C -0.000655 -0.000647 -0.000717 0.006287 0.005083 0.418456 5 C -0.000209 -0.000231 0.000428 -0.037027 -0.006800 -0.001410 6 C 0.000049 -0.000011 -0.000001 -0.036492 -0.000430 -0.021178 7 C -0.000026 -0.000011 0.000026 0.418591 0.002293 0.004261 8 O 0.002249 0.002741 -0.000757 0.000000 0.000169 0.010392 9 Si -0.000178 -0.000982 0.000355 -0.000002 0.000028 -0.002403 10 H -0.000969 -0.000417 0.001975 0.000000 -0.000064 -0.005269 11 C 0.000831 0.202025 -0.041524 -0.000001 0.003321 0.000132 12 C 0.409674 -0.041109 0.197874 -0.000003 0.001261 0.001008 13 C 0.000008 0.000017 -0.000073 0.000000 0.000002 0.000072 14 C 0.000000 -0.000002 0.000001 0.000000 0.000000 -0.000064 15 C -0.000004 -0.000001 0.000004 0.000000 0.000000 -0.000010 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000030 17 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000037 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000016 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000026 20 H 0.000040 0.000000 0.000001 0.000000 -0.000001 -0.000179 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 -0.000003 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.006838 -0.004337 -0.024346 0.000000 0.000079 0.000035 25 H 0.456450 0.009142 -0.036018 0.000000 -0.001037 -0.000069 26 C 0.009142 5.231165 0.213129 0.000000 -0.001711 -0.000019 27 C -0.036018 0.213129 5.199286 0.000000 -0.000667 -0.000043 28 H 0.000000 0.000000 0.000000 0.479561 -0.000193 -0.000147 29 H -0.001037 -0.001711 -0.000667 -0.000193 0.460088 0.000006 30 H -0.000069 -0.000019 -0.000043 -0.000147 0.000006 0.450089 31 H -0.000135 0.424126 -0.035613 0.000000 0.000086 0.000001 32 H -0.000203 0.426972 -0.045613 0.000000 0.000007 -0.000004 33 H -0.004337 -0.056268 0.443851 0.000000 0.000770 0.000000 34 H -0.000251 -0.044639 0.000562 0.000001 -0.000622 0.000033 35 H -0.000057 -0.026480 0.006987 0.000000 -0.000083 0.000043 36 H 0.000008 -0.000001 -0.000014 -0.003603 -0.002380 0.000052 37 H 0.000002 0.000000 -0.000001 -0.003745 0.000055 -0.002535 38 H -0.002409 -0.036228 0.428402 0.000000 0.000102 0.000002 39 O 0.000194 0.000228 -0.000307 0.000000 0.000003 -0.000044 40 O 0.000008 0.000083 -0.000023 0.000000 0.000000 0.001661 41 C 0.000042 -0.000149 0.000226 0.000000 0.000000 -0.000005 42 C 0.000012 -0.000062 0.000188 0.000000 0.000000 0.000071 43 H 0.000002 0.000004 -0.000013 0.000000 0.000000 -0.000005 44 H -0.000015 -0.000165 -0.000030 0.000000 0.000000 -0.000004 45 H 0.000000 -0.000003 -0.000003 0.000000 0.000000 -0.000008 46 H -0.000010 -0.000240 -0.000032 0.000000 0.000000 -0.000161 31 32 33 34 35 36 1 P 0.009543 -0.002845 -0.004169 -0.049185 -0.031898 -0.000114 2 C -0.000426 0.000263 -0.001115 0.004297 -0.000022 0.005783 3 C 0.000186 0.000049 0.000121 -0.003091 -0.000380 -0.033462 4 C 0.000009 -0.000036 0.000018 0.001303 0.000845 -0.000610 5 C 0.000006 0.000007 0.000079 0.000393 0.000013 0.416158 6 C 0.000000 0.000001 -0.000002 -0.000214 -0.000023 0.004284 7 C 0.000000 0.000000 0.000006 0.000036 -0.000001 -0.032890 8 O -0.000049 0.000687 -0.000044 0.001510 0.002747 0.000002 9 Si 0.000013 -0.000220 -0.000081 -0.000054 -0.000138 0.000002 10 H 0.000007 0.000033 -0.000035 0.000047 0.000007 -0.000002 11 C -0.038459 -0.042934 0.005911 0.426829 0.407634 0.000028 12 C 0.005349 0.004454 -0.047732 0.003578 0.003903 0.000068 13 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 -0.000041 0.000747 0.003711 -0.000229 -0.000201 -0.000001 25 H -0.000135 -0.000203 -0.004337 -0.000251 -0.000057 0.000008 26 C 0.424126 0.426972 -0.056268 -0.044639 -0.026480 -0.000001 27 C -0.035613 -0.045613 0.443851 0.000562 0.006987 -0.000014 28 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.003603 29 H 0.000086 0.000007 0.000770 -0.000622 -0.000083 -0.002380 30 H 0.000001 -0.000004 0.000000 0.000033 0.000043 0.000052 31 H 0.499845 -0.013698 -0.003430 -0.004093 -0.002779 0.000000 32 H -0.013698 0.500926 0.005375 0.004141 -0.003161 0.000000 33 H -0.003430 0.005375 0.501335 -0.000058 -0.000147 -0.000002 34 H -0.004093 0.004141 -0.000058 0.463775 -0.006710 0.000005 35 H -0.002779 -0.003161 -0.000147 -0.006710 0.463258 0.000000 36 H 0.000000 0.000000 -0.000002 0.000005 0.000000 0.476597 37 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000151 38 H -0.001977 -0.003881 -0.013556 -0.000004 -0.000020 0.000000 39 O -0.000005 0.000068 -0.000013 -0.000002 0.000026 0.000000 40 O 0.000000 -0.000028 0.000000 0.000001 -0.000012 0.000000 41 C 0.000001 -0.000131 -0.000001 0.000001 0.000001 0.000000 42 C 0.000003 0.000043 -0.000002 -0.000015 -0.000096 0.000000 43 H 0.000000 0.000005 0.000000 0.000000 0.000000 0.000000 44 H -0.000001 0.000265 0.000004 0.000000 -0.000010 0.000000 45 H 0.000000 0.000010 0.000000 0.000000 0.000001 0.000000 46 H -0.000002 0.000421 -0.000001 0.000019 0.000280 0.000000 37 38 39 40 41 42 1 P -0.000338 0.004215 -0.002929 0.005981 0.002552 -0.004573 2 C 0.006002 -0.000349 0.000530 -0.000743 0.000332 -0.000124 3 C -0.000811 0.000017 0.000014 -0.000005 0.000005 0.000003 4 C -0.034664 0.000045 -0.000027 -0.000842 -0.000089 0.000218 5 C 0.004867 0.000002 -0.000001 -0.000001 0.000000 0.000000 6 C 0.419248 -0.000001 0.000003 -0.000055 -0.000004 0.000013 7 C -0.034381 0.000000 0.000000 0.000003 0.000000 0.000000 8 O -0.000013 -0.000248 -0.016395 -0.047285 0.004379 -0.001946 9 Si 0.000042 -0.000093 0.425497 0.422114 -0.033233 -0.068761 10 H 0.000004 -0.000014 -0.020424 -0.004933 0.003310 -0.000264 11 C 0.000015 0.006911 -0.000821 -0.000116 0.000027 0.000587 12 C 0.000003 -0.039058 -0.017369 -0.000242 -0.000644 -0.001838 13 C 0.000010 0.000000 -0.024672 -0.087425 0.010269 -0.003141 14 C 0.000001 0.000000 -0.001246 0.023447 -0.000555 -0.001382 15 C 0.000026 0.000000 -0.001089 0.000535 0.000656 -0.000893 16 C 0.000000 0.000000 0.000149 0.003410 -0.000142 -0.000108 17 C 0.000004 0.000000 0.000237 0.000109 -0.000085 0.000077 18 C -0.000001 0.000000 -0.000027 -0.000135 0.000022 -0.000034 19 H 0.000000 0.000000 -0.000342 0.016798 -0.000353 -0.003417 20 H 0.000010 0.000000 -0.000029 0.000340 0.000009 -0.000089 21 H 0.000000 0.000000 0.000004 -0.000062 -0.000002 0.000004 22 H 0.000000 0.000000 0.000002 0.000003 -0.000001 0.000000 23 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 24 H 0.000000 -0.005611 0.022090 -0.000068 -0.002517 0.002446 25 H 0.000002 -0.002409 0.000194 0.000008 0.000042 0.000012 26 C 0.000000 -0.036228 0.000228 0.000083 -0.000149 -0.000062 27 C -0.000001 0.428402 -0.000307 -0.000023 0.000226 0.000188 28 H -0.003745 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000055 0.000102 0.000003 0.000000 0.000000 0.000000 30 H -0.002535 0.000002 -0.000044 0.001661 -0.000005 0.000071 31 H 0.000000 -0.001977 -0.000005 0.000000 0.000001 0.000003 32 H 0.000000 -0.003881 0.000068 -0.000028 -0.000131 0.000043 33 H 0.000000 -0.013556 -0.000013 0.000000 -0.000001 -0.000002 34 H 0.000000 -0.000004 -0.000002 0.000001 0.000001 -0.000015 35 H -0.000001 -0.000020 0.000026 -0.000012 0.000001 -0.000096 36 H -0.000151 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.474692 0.000000 0.000000 -0.000003 0.000000 0.000000 38 H 0.000000 0.499962 0.000009 0.000000 -0.000001 -0.000013 39 O 0.000000 0.000009 8.001080 -0.021753 0.207605 -0.061571 40 O -0.000003 0.000000 -0.021753 8.007145 -0.051592 0.212793 41 C 0.000000 -0.000001 0.207605 -0.051592 4.949794 0.280031 42 C 0.000000 -0.000013 -0.061571 0.212793 0.280031 5.013407 43 H 0.000000 0.000000 -0.041138 0.002524 0.442911 -0.058497 44 H 0.000000 0.000006 -0.037660 0.006609 0.409472 -0.052196 45 H 0.000000 0.000000 0.004241 -0.031560 -0.038131 0.405483 46 H 0.000000 0.000001 0.003829 -0.039887 -0.062891 0.433111 43 44 45 46 1 P -0.000157 -0.000498 0.000039 -0.002040 2 C 0.000006 -0.000039 0.000012 0.000095 3 C 0.000000 -0.000001 0.000000 -0.000006 4 C 0.000000 0.000007 -0.000003 0.000044 5 C 0.000000 0.000000 0.000000 0.000001 6 C 0.000000 0.000000 0.000000 0.000008 7 C 0.000000 0.000000 0.000000 -0.000001 8 O -0.000225 0.000060 0.000775 0.004433 9 Si -0.019457 0.009229 0.001109 -0.010899 10 H -0.000265 0.000001 -0.000077 0.000694 11 C -0.000010 0.000133 -0.000005 -0.000219 12 C -0.000052 0.001668 0.000026 0.000760 13 C 0.001406 -0.000426 0.002410 -0.001073 14 C 0.001423 0.000099 -0.000258 0.000567 15 C 0.000643 -0.000001 0.000075 0.000070 16 C -0.000062 0.000012 -0.000063 0.000031 17 C -0.000097 0.000001 0.000000 -0.000003 18 C 0.000054 -0.000001 -0.000005 0.000001 19 H 0.001867 0.000065 -0.000695 0.000580 20 H 0.000017 0.000002 0.000003 0.000007 21 H -0.000011 0.000000 0.000007 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000170 -0.002206 -0.000048 -0.000004 25 H 0.000002 -0.000015 0.000000 -0.000010 26 C 0.000004 -0.000165 -0.000003 -0.000240 27 C -0.000013 -0.000030 -0.000003 -0.000032 28 H 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H -0.000005 -0.000004 -0.000008 -0.000161 31 H 0.000000 -0.000001 0.000000 -0.000002 32 H 0.000005 0.000265 0.000010 0.000421 33 H 0.000000 0.000004 0.000000 -0.000001 34 H 0.000000 0.000000 0.000000 0.000019 35 H 0.000000 -0.000010 0.000001 0.000280 36 H 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000006 0.000000 0.000001 39 O -0.041138 -0.037660 0.004241 0.003829 40 O 0.002524 0.006609 -0.031560 -0.039887 41 C 0.442911 0.409472 -0.038131 -0.062891 42 C -0.058497 -0.052196 0.405483 0.433111 43 H 0.572819 -0.035832 -0.007459 0.008377 44 H -0.035832 0.575547 0.006019 -0.004200 45 H -0.007459 0.006019 0.563803 -0.033305 46 H 0.008377 -0.004200 -0.033305 0.574817 Mulliken charges: 1 1 P 0.691228 2 C -0.020594 3 C -0.204457 4 C -0.174291 5 C -0.176214 6 C -0.163339 7 C -0.145065 8 O -0.592441 9 Si 0.603226 10 H -0.087259 11 C -0.397309 12 C -0.446957 13 C -0.100716 14 C -0.180234 15 C -0.187683 16 C -0.179558 17 C -0.188012 18 C -0.149953 19 H 0.164711 20 H 0.159929 21 H 0.156001 22 H 0.156872 23 H 0.159798 24 H 0.212783 25 H 0.203355 26 C -0.260887 27 C -0.281907 28 H 0.171019 29 H 0.191614 30 H 0.207666 31 H 0.161532 32 H 0.168281 33 H 0.169812 34 H 0.202635 35 H 0.186472 36 H 0.170241 37 H 0.171664 38 H 0.163788 39 O -0.417943 40 O -0.416796 41 C -0.121118 42 C -0.089469 43 H 0.131051 44 H 0.124086 45 H 0.127612 46 H 0.126829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.691228 2 C -0.020594 3 C -0.012844 4 C 0.033375 5 C -0.005972 6 C 0.008325 7 C 0.025954 8 O -0.592441 9 Si 0.515967 11 C -0.008202 12 C -0.030820 13 C -0.100716 14 C -0.015522 15 C -0.027754 16 C -0.023558 17 C -0.031140 18 C 0.009845 26 C 0.068926 27 C 0.051693 39 O -0.417943 40 O -0.416796 41 C 0.134019 42 C 0.164972 APT charges: 1 1 P 0.695852 2 C -0.222963 3 C -0.582149 4 C -0.320514 5 C -0.795895 6 C -0.570418 7 C -0.715474 8 O -0.551499 9 Si 0.190492 10 H -0.025035 11 C -1.011336 12 C -0.341970 13 C -0.506609 14 C -0.401160 15 C -0.254803 16 C -0.754493 17 C -0.623455 18 C -0.837316 19 H 0.343031 20 H 0.017980 21 H 1.042981 22 H 0.699638 23 H 1.218845 24 H 0.224922 25 H 0.346804 26 C -1.181836 27 C -1.388722 28 H 1.056563 29 H 0.519557 30 H 0.077713 31 H 0.937856 32 H 0.232655 33 H 0.557817 34 H 0.615442 35 H 0.423725 36 H 1.022338 37 H 0.595091 38 H 0.641984 39 O -0.238381 40 O -0.257119 41 C -1.131384 42 C -0.825497 43 H 0.638558 44 H 0.497844 45 H 0.734412 46 H 0.205931 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.695852 2 C -0.222963 3 C -0.062592 4 C -0.242801 5 C 0.226442 6 C 0.024673 7 C 0.341089 8 O -0.551499 9 Si 0.165457 11 C 0.027831 12 C 0.229756 13 C -0.506609 14 C -0.058129 15 C -0.236822 16 C 0.288488 17 C 0.076183 18 C 0.381528 26 C -0.011325 27 C -0.188921 39 O -0.238381 40 O -0.257119 41 C 0.005017 42 C 0.114847 Electronic spatial extent (au): = 9018.8931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2608 Y= 2.1029 Z= -0.0976 Tot= 8.5248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.7838 YY= -130.8930 ZZ= -156.9211 XY= -1.1293 XZ= -3.1898 YZ= -2.2664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0822 YY= 8.9730 ZZ= -17.0552 XY= -1.1293 XZ= -3.1898 YZ= -2.2664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 121.3266 YYY= 16.0613 ZZZ= 28.4704 XYY= 41.2360 XXY= -0.9967 XXZ= -2.0890 XZZ= 36.6926 YZZ= 1.7567 YYZ= 20.2368 XYZ= 4.8110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6825.1313 YYYY= -3536.6627 ZZZZ= -1033.7115 XXXY= -363.0476 XXXZ= -402.8398 YYYX= -209.2450 YYYZ= -74.6280 ZZZX= -436.9697 ZZZY= -121.8397 XXYY= -1795.6728 XXZZ= -1447.8642 YYZZ= -854.8707 XXYZ= -132.4763 YYXZ= -160.4881 ZZXY= -181.7918 N-N= 2.310953807968D+03 E-N=-8.280577055939D+03 KE= 1.550708433018D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 335.815 -4.765 333.853 -21.716 -22.122 261.506 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 12 06:44:14 2018, MaxMem= 3087007744 cpu: 28.3 (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= 61075 NPrTT= 188181 LenC2= 51670 LenP2D= 110088. 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 = 287 Leave Link 701 at Mon Mar 12 06:47:00 2018, MaxMem= 3087007744 cpu: 1983.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 06:47:00 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 Mon Mar 12 07:52:49 2018, MaxMem= 3087007744 cpu: 47352.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.25003269D+00 8.27349471D-01-3.83894693D-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 -0.000000961 -0.000000930 0.000001489 2 6 -0.000000632 -0.000000781 0.000004332 3 6 -0.000000337 -0.000000373 0.000006587 4 6 -0.000001702 -0.000001618 0.000003599 5 6 0.000000199 -0.000000998 0.000008292 6 6 -0.000001492 -0.000002539 0.000005720 7 6 -0.000000283 -0.000000546 0.000007166 8 8 -0.000001285 -0.000001074 0.000000685 9 14 0.000001688 0.000001447 -0.000004071 10 1 0.000001139 0.000001099 -0.000000117 11 6 -0.000002021 -0.000002285 0.000003943 12 6 0.000000936 -0.000000157 0.000002990 13 6 0.000000265 -0.000000344 -0.000003368 14 6 0.000000384 0.000000750 -0.000006093 15 6 0.000001235 0.000002687 -0.000003197 16 6 -0.000000584 0.000001388 -0.000007612 17 6 0.000002724 0.000002245 -0.000003529 18 6 0.000001702 0.000001613 -0.000005068 19 1 -0.000000911 -0.000000737 -0.000007196 20 1 0.000002125 0.000002092 -0.000000955 21 1 0.000000077 0.000000779 -0.000008945 22 1 0.000003009 0.000003399 -0.000002522 23 1 0.000001463 0.000002658 -0.000006556 24 1 0.000001398 0.000002646 0.000000030 25 1 0.000002487 0.000002453 0.000002481 26 6 -0.000000740 -0.000000106 0.000002122 27 6 0.000001553 0.000000676 0.000002820 28 1 -0.000000367 -0.000001569 0.000008817 29 1 0.000000880 0.000000056 0.000006776 30 1 -0.000001535 -0.000001993 0.000001724 31 1 -0.000000361 -0.000001244 0.000003523 32 1 -0.000000860 -0.000001071 0.000000687 33 1 0.000001350 0.000001071 0.000004984 34 1 -0.000001402 -0.000001896 0.000005092 35 1 -0.000002777 -0.000002908 0.000001984 36 1 0.000000909 0.000000057 0.000009803 37 1 -0.000001727 -0.000002345 0.000004750 38 1 0.000002333 0.000002065 0.000002322 39 8 0.000000871 0.000001416 -0.000005198 40 8 -0.000002036 -0.000000949 -0.000004402 41 6 -0.000000549 0.000000552 -0.000005412 42 6 -0.000001705 -0.000002085 -0.000004829 43 1 0.000000811 0.000001368 -0.000007203 44 1 0.000000575 0.000000498 -0.000005600 45 1 -0.000002944 -0.000002063 -0.000006926 46 1 -0.000002901 -0.000002406 -0.000003917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009803 RMS 0.000003217 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 07:52:49 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 ******** 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 0.2692 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 Mon Mar 12 07:52:49 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 1.981498 -0.125204 0.411323 2 6 0 1.916610 1.667707 0.549048 3 6 0 2.933444 2.461554 0.020090 4 6 0 0.828155 2.260895 1.179969 5 6 0 2.858616 3.841267 0.122532 6 6 0 0.756930 3.643722 1.281972 7 6 0 1.769634 4.431569 0.753859 8 8 0 0.735170 -0.763289 0.979692 9 14 0 -1.096894 -0.931142 -0.168081 10 1 0 -0.386728 0.207317 -0.827552 11 6 0 3.513818 -0.753199 1.156065 12 6 0 2.379180 -0.610075 -1.298736 13 6 0 -2.829809 -0.231390 -0.528402 14 6 0 -4.011847 -0.830216 -0.075803 15 6 0 -2.953035 0.912526 -1.319237 16 6 0 -5.257474 -0.315491 -0.408053 17 6 0 -4.194815 1.439630 -1.656830 18 6 0 -5.351188 0.823127 -1.200686 19 1 0 -3.945673 -1.710294 0.552277 20 1 0 -2.054881 1.405985 -1.678926 21 1 0 -6.158317 -0.797453 -0.047336 22 1 0 -4.260860 2.329989 -2.270421 23 1 0 -6.322179 1.228510 -1.457874 24 1 0 1.669286 -1.402864 -1.549283 25 1 0 2.230897 0.208207 -2.001570 26 6 0 4.024206 -1.774208 0.131056 27 6 0 3.821238 -1.140195 -1.248631 28 1 0 1.711907 5.509730 0.831741 29 1 0 3.783936 2.007017 -0.477332 30 1 0 0.041648 1.637232 1.587016 31 1 0 5.066817 -2.031442 0.313913 32 1 0 3.436970 -2.693465 0.203761 33 1 0 4.526660 -0.314520 -1.371423 34 1 0 4.220357 0.073354 1.261381 35 1 0 3.314201 -1.164070 2.144549 36 1 0 3.646765 4.457057 -0.290765 37 1 0 -0.091418 4.104290 1.771294 38 1 0 4.005767 -1.849573 -2.054525 39 8 0 -0.622679 -2.245340 -1.082643 40 8 0 -1.538359 -1.833213 1.181213 41 6 0 -0.863827 -3.458229 -0.382101 42 6 0 -0.928747 -3.106264 1.108420 43 1 0 -1.814329 -3.887161 -0.716372 44 1 0 -0.065110 -4.169874 -0.600552 45 1 0 -1.530195 -3.828955 1.663415 46 1 0 0.074466 -3.069084 1.542847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799364 0.000000 3 C 2.783987 1.394253 0.000000 4 C 2.759436 1.390924 2.412017 0.000000 5 C 4.072547 2.407001 1.385533 2.781820 0.000000 6 C 4.057389 2.405550 2.779763 1.388412 2.408404 7 C 4.574539 2.775335 2.402879 2.404117 1.390293 8 O 1.511134 2.736968 4.019062 3.032234 5.142537 9 Si 3.234461 4.043451 5.271567 3.963856 6.205353 10 H 2.693302 3.055019 4.101662 3.118216 4.963922 11 C 1.815771 2.963162 3.458600 4.037094 4.754640 12 C 1.821414 2.969270 3.388424 4.097820 4.697266 13 C 4.903369 5.224554 6.384973 4.744546 7.026267 14 C 6.054297 6.463487 7.686483 5.878567 8.310557 15 C 5.331166 5.270126 6.232489 4.728797 6.665697 16 C 7.287681 7.504439 8.659471 6.796651 9.134062 17 C 6.698717 6.501342 7.393813 5.826846 7.660607 18 C 7.567442 7.523016 8.532870 6.776354 8.846523 19 H 6.137078 6.765890 8.062865 6.241295 8.792205 20 H 4.796461 4.561262 5.374409 4.149223 5.772201 21 H 8.180395 8.463873 9.658457 7.724672 10.141581 22 H 7.224040 6.822695 7.551276 6.148824 7.661406 23 H 8.618439 8.491070 9.453641 7.690989 9.675287 24 H 2.360903 3.727274 4.358298 4.645369 5.631198 25 H 2.448554 2.955430 3.107774 4.037748 4.254993 26 C 2.640155 4.057518 4.375358 5.253286 5.735175 27 C 2.677741 3.839736 3.920514 5.140434 5.255635 28 H 5.657023 3.857844 3.382647 3.384850 2.145154 29 H 2.929993 2.157659 1.085066 3.398197 2.140217 30 H 2.872534 2.143312 3.390759 1.083160 3.864944 31 H 3.628006 4.864442 4.982432 6.094298 6.277061 32 H 2.959298 4.631473 5.182808 5.683712 6.560779 33 H 3.113178 3.798657 3.490163 5.178930 4.720683 34 H 2.403022 2.890783 2.983362 4.037202 4.165151 35 H 2.420623 3.538056 4.219413 4.340648 5.417519 36 H 4.925766 3.388096 2.141843 3.864033 1.082215 37 H 4.902563 3.385705 3.862006 2.143218 3.389735 38 H 3.626502 4.849167 4.903032 6.120059 6.200096 39 O 3.675411 4.941897 6.001407 5.246950 7.114679 40 O 3.987407 4.959121 6.307951 4.728859 7.256302 41 C 4.453588 5.905344 7.044491 6.165326 8.209378 42 C 4.224001 5.585674 6.863059 5.647851 7.973975 43 H 5.461896 6.810121 7.961778 6.955388 9.070214 44 H 4.644550 6.271056 7.304270 6.732233 8.558587 45 H 5.255234 6.582976 7.886387 6.548420 8.970412 46 H 3.685585 5.178640 6.409407 5.395220 7.584309 6 7 8 9 10 6 C 0.000000 7 C 1.387507 0.000000 8 O 4.417419 5.301666 0.000000 9 Si 5.144773 6.150254 2.168413 0.000000 10 H 4.191292 4.999507 2.338132 1.495100 0.000000 11 C 5.191262 5.485050 2.784258 4.800385 4.480133 12 C 5.233215 5.477487 2.813801 3.669408 2.922395 13 C 5.581993 6.673998 3.907216 1.903280 2.500119 14 C 6.678391 7.861313 4.863406 2.918159 3.844878 15 C 5.290516 6.243796 4.657927 2.858239 2.706474 16 C 7.396256 8.559490 6.167507 4.212723 4.916652 17 C 6.165579 7.094912 6.009065 4.175410 4.087520 18 C 7.171363 8.218710 6.656915 4.716221 5.016404 19 H 7.163268 8.392130 4.794767 3.039989 4.271679 20 H 4.656250 5.449726 4.422486 2.943222 2.223595 21 H 8.325367 9.530844 6.969657 5.064628 5.910122 22 H 6.286781 7.066099 6.715052 5.006544 4.647204 23 H 7.965789 8.979353 7.727559 5.799247 6.055552 24 H 5.858023 6.273368 2.770802 3.127618 2.709386 25 H 4.975640 5.063787 3.474036 3.966610 2.868846 26 C 6.430681 6.631942 3.543994 5.198645 4.929677 27 C 6.219309 6.266068 3.825088 5.039774 4.438477 28 H 2.143986 1.082510 6.350328 7.097452 5.939117 29 H 3.864805 3.384036 4.369494 5.705340 4.555877 30 H 2.151902 3.389455 2.571442 3.312580 2.838715 31 H 7.191645 7.268803 4.562306 6.279674 6.004676 32 H 6.964560 7.338170 3.409893 4.878521 4.909054 33 H 6.076105 5.885863 4.483808 5.783824 4.970865 34 H 4.974261 5.025700 3.595253 5.596922 5.060319 35 H 5.513487 5.969161 2.858132 4.986008 4.940746 36 H 3.389125 2.148374 6.110929 7.179836 5.883664 37 H 1.082245 2.146113 5.000321 5.488873 4.693359 38 H 7.201628 7.234643 4.591654 5.517186 5.003026 39 O 6.494288 7.326460 2.879836 1.669857 2.477149 40 O 5.939302 7.097389 2.520770 1.682027 3.086284 41 C 7.472195 8.394905 3.416720 2.546820 3.723207 42 C 6.959449 8.014106 2.876582 2.527624 3.875769 43 H 8.204813 9.176472 4.374375 3.090855 4.337643 44 H 8.079104 8.898625 3.839589 3.426514 4.394856 45 H 7.824151 8.941612 3.872682 3.455350 4.878926 46 H 6.752449 7.730193 2.463811 2.978281 4.070171 11 12 13 14 15 11 C 0.000000 12 C 2.708124 0.000000 13 C 6.584171 5.279241 0.000000 14 C 7.626209 6.510703 1.400233 0.000000 15 C 7.121934 5.545381 1.396120 2.388381 0.000000 16 C 8.920405 7.694062 2.432101 1.388135 2.765633 17 C 8.493757 6.895429 2.434934 2.772242 1.390621 18 C 9.307384 7.862714 2.814485 2.406811 2.402745 19 H 7.544839 6.681354 2.144802 1.083236 3.371510 20 H 6.611328 4.885688 2.145976 3.376435 1.086074 21 H 9.746811 8.630758 3.410399 2.146909 3.849104 22 H 9.038389 7.326547 3.412213 3.855548 2.150432 23 H 10.368543 8.894907 3.897676 3.389116 3.386768 24 H 3.338154 1.093270 4.759874 5.896977 5.174920 25 H 3.541307 1.088830 5.289065 6.615040 5.275868 26 C 1.534144 2.470955 7.056394 8.093952 7.616021 27 C 2.454962 1.537228 6.751376 7.926464 7.078801 28 H 6.525056 6.514307 7.445645 8.589523 6.893669 29 H 3.218656 3.081755 6.982456 8.305741 6.877026 30 H 4.237433 4.340738 4.026414 5.028329 4.235520 31 H 2.180581 3.441556 8.142873 9.166076 8.697824 32 H 2.162735 2.777936 6.772768 7.683405 7.493654 33 H 2.757986 2.168942 7.405082 8.651629 7.579855 34 H 1.092465 3.226640 7.280180 8.388902 7.669508 35 H 1.088927 3.610732 6.764866 7.662402 7.455757 36 H 5.409045 5.319643 7.999001 9.308910 7.561667 37 H 6.080414 6.144443 5.620099 6.567411 5.284656 38 H 3.428110 2.180219 7.188370 8.320851 7.522949 39 O 4.934461 3.425193 3.038848 3.808249 3.931749 40 O 5.166387 4.795135 2.675156 2.950294 3.973996 41 C 5.370932 4.412402 3.781399 4.112213 4.934219 42 C 5.027481 4.792467 3.815510 4.011020 5.112918 43 H 6.458861 5.353873 3.798841 3.818943 4.969618 44 H 5.250533 4.374264 4.812527 5.196672 5.889602 45 H 5.929565 5.866749 4.408574 4.263321 5.779475 46 H 4.164380 4.408290 4.558223 4.932597 5.762856 16 17 18 19 20 16 C 0.000000 17 C 2.401903 0.000000 18 C 1.390504 1.387566 0.000000 19 H 2.142086 3.855418 3.386232 0.000000 20 H 3.851649 2.140313 3.381431 4.273705 0.000000 21 H 1.083477 3.383837 2.146615 2.467511 4.935120 22 H 3.385294 1.083326 2.145642 4.938709 2.463735 23 H 2.149339 2.147052 1.083192 4.280777 4.276703 24 H 7.103857 6.517593 7.373167 6.003234 4.666461 25 H 7.673934 6.551719 7.649022 6.953617 4.461688 26 C 9.411062 9.004310 9.819251 7.981258 7.095419 27 C 9.154765 8.430850 9.380316 7.993321 6.418486 28 H 9.167473 7.592632 8.716783 9.176876 6.110062 29 H 9.335199 8.085395 9.239876 8.638596 5.991398 30 H 5.989501 5.339402 6.125090 5.308045 3.887839 31 H 10.490792 10.085138 10.907676 9.021359 8.155115 32 H 9.034513 8.876284 9.569253 7.455971 7.107069 33 H 9.831448 8.900710 9.944610 8.799388 6.809654 34 H 9.631588 9.010982 9.911529 8.388580 7.056906 35 H 8.983846 8.809941 9.498869 7.452480 7.074687 36 H 10.103289 8.512425 9.746618 9.817945 6.613985 37 H 7.139479 5.974138 6.874873 7.081714 4.800006 38 H 9.532676 8.844579 9.768570 8.369003 6.889934 39 O 5.065640 5.164189 5.638103 3.741861 3.967232 40 O 4.319845 5.081609 5.221805 2.491150 4.351964 41 C 5.402001 6.058831 6.255916 3.664166 5.173098 42 C 5.368983 6.243313 6.350595 3.370440 5.421980 43 H 4.970628 5.909812 5.910224 3.300129 5.385330 44 H 6.469464 7.045333 7.296083 4.736804 6.017664 45 H 5.525216 6.773641 6.666702 3.399689 6.233068 46 H 6.310141 6.985213 7.219003 4.357644 5.911022 21 22 23 24 25 21 H 0.000000 22 H 4.280578 0.000000 23 H 2.474065 2.474373 0.000000 24 H 7.993356 7.044207 8.414035 0.000000 25 H 8.672329 6.834994 8.630859 1.765084 0.000000 26 C 10.230819 9.552688 10.889844 2.916691 3.419653 27 C 10.057440 8.854747 10.418419 2.188672 2.216820 28 H 10.123920 7.443662 9.387104 7.311295 6.033502 29 H 10.339165 8.248528 10.183373 4.153084 2.823287 30 H 6.858452 5.819907 7.066591 4.661304 4.439918 31 H 11.298534 10.616328 11.978136 3.925535 4.291845 32 H 9.784040 9.519099 10.648188 2.804197 3.838985 33 H 10.777531 9.220745 10.958364 3.062796 2.437388 34 H 10.497043 9.460289 10.948689 4.072716 3.824002 35 H 9.729716 9.438324 10.562278 4.050576 4.499667 36 H 11.126939 8.424607 10.543505 6.311336 4.794191 37 H 8.008856 6.071891 7.584195 6.667463 5.899755 38 H 10.413663 9.265661 10.793380 2.431864 2.717983 39 O 5.814768 5.964965 6.685262 2.486086 3.873915 40 O 4.891436 6.054588 6.262895 4.234358 5.338988 41 C 5.934932 6.972019 7.274367 3.464607 5.063867 42 C 5.832219 7.216120 7.380057 4.088365 5.535441 43 H 5.372536 6.859558 6.858618 4.359019 5.898104 44 H 6.986161 7.914606 8.308337 3.400671 5.138297 45 H 5.791043 7.801550 7.634363 5.142375 6.623942 46 H 6.821772 7.904812 8.269868 3.857591 5.287128 26 27 28 29 30 26 C 0.000000 27 C 1.531896 0.000000 28 H 7.674206 7.280023 0.000000 29 H 3.837385 3.240561 4.275041 0.000000 30 H 5.442288 5.480903 4.284442 4.289870 0.000000 31 H 1.089331 2.187997 8.269997 4.310569 6.350770 32 H 1.093237 2.160961 8.406105 4.762227 5.674199 33 H 2.154203 1.092904 6.833642 2.596261 5.716383 34 H 2.174763 2.816409 6.002590 2.636786 4.473629 35 H 2.220480 3.430937 6.987876 4.141340 4.343700 36 H 6.256921 5.681301 2.472209 2.460960 4.947155 37 H 7.361079 7.206487 2.471842 4.947044 2.477507 38 H 2.186957 1.089372 8.231140 4.172533 6.413491 39 O 4.825824 4.582281 8.322035 6.153632 4.758442 40 O 5.661134 5.925343 8.037734 6.769413 3.834721 41 C 5.195395 5.298489 9.409150 7.174934 5.537240 42 C 5.221241 5.655393 9.015816 7.132294 4.865333 43 H 6.266673 6.291958 10.155420 8.132591 6.266511 44 H 4.795516 4.970177 9.945048 7.279032 6.206394 45 H 6.117310 6.659375 9.920380 8.178101 5.688209 46 H 4.389795 5.054825 8.762586 6.603641 4.706637 31 32 33 34 35 31 H 0.000000 32 H 1.762614 0.000000 33 H 2.465755 3.054179 0.000000 34 H 2.458528 3.063910 2.678792 0.000000 35 H 2.678661 2.474021 3.814951 1.769836 0.000000 36 H 6.669543 7.170672 4.970914 4.685618 6.135016 37 H 8.147304 7.817682 7.122444 5.924513 6.284360 38 H 2.601614 2.477002 1.759075 3.839131 4.310499 39 O 5.862294 4.282102 5.507010 5.858822 5.204128 40 O 6.664822 5.142892 6.753283 6.066649 4.992305 41 C 6.139437 4.407374 6.318150 6.404845 5.394724 42 C 6.142741 4.477532 6.610970 6.053647 4.779989 43 H 7.201065 5.463304 7.307599 7.484291 6.473169 44 H 5.634342 3.884747 6.045027 6.311656 5.290575 45 H 6.969417 5.300250 7.631972 6.961213 5.549890 46 H 5.245049 3.638773 5.991880 5.209851 3.806180 36 37 38 39 40 36 H 0.000000 37 H 4.283754 0.000000 38 H 6.558454 8.177549 0.000000 39 O 7.986072 6.981762 4.745914 0.000000 40 O 8.283702 6.139688 6.419314 2.476562 0.000000 41 C 9.110737 7.900976 5.394231 1.421271 2.353640 42 C 8.949685 7.289212 5.994408 2.373947 1.413359 43 H 9.981516 8.545186 6.309987 2.061495 2.809927 44 H 9.396697 8.607446 4.906106 2.060856 3.287116 45 H 9.963821 8.063380 6.956142 3.297311 2.053186 46 H 8.530313 7.178927 5.466573 2.838621 2.063822 41 42 43 44 45 41 C 0.000000 42 C 1.532888 0.000000 43 H 1.095068 2.173458 0.000000 44 H 1.091837 2.190370 1.775699 0.000000 45 H 2.183030 1.091806 2.397395 2.718133 0.000000 46 H 2.176523 1.093868 3.056283 2.413582 1.779573 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069059 0.1673717 0.1220044 Leave Link 202 at Mon Mar 12 07:52:50 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2312.3439442725 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035218195 Hartrees. Nuclear repulsion after empirical dispersion term = 2312.3404224530 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3699 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-09 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 257 GePol: Fraction of low-weight points (<1% of avg) = 6.95% GePol: Cavity surface area = 404.150 Ang**2 GePol: Cavity volume = 510.461 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085650324 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2312.3318574206 Hartrees. Leave Link 301 at Mon Mar 12 07:52:50 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= 61075 NPrTT= 188181 LenC2= 51684 LenP2D= 110125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.98D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 07:52:54 2018, MaxMem= 3087007744 cpu: 39.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 07:52:54 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.257963 0.000191 0.062891 Rot= 1.000000 0.000001 0.000025 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= -1555.74602655812 Leave Link 401 at Mon Mar 12 07:53:04 2018, MaxMem= 3087007744 cpu: 115.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 6.30D-15 for 2095 1535. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 8.19D-10 for 3124 2232. Iteration 2 A*A^-1 deviation from unit magnitude is 1.10D-14 for 1878. Iteration 2 A*A^-1 deviation from orthogonality is 1.09D-14 for 2422 385. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2337. Iteration 2 A^-1*A deviation from orthogonality is 8.54D-16 for 1879 26. E= -1556.36568140798 DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36568140798 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.58D-04 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= 0.711 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=2.55D-03 OVMax= 4.80D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.79D-05 CP: 1.00D+00 E= -1556.36590510656 Delta-E= -0.000223698578 Rises=F Damp=F DIIS: error= 9.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36590510656 IErMin= 2 ErrMin= 9.24D-05 ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.100D+01 Coeff: -0.221D-03 0.100D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=6.36D-04 DE=-2.24D-04 OVMax= 1.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.90D-06 CP: 1.00D+00 1.10D+00 E= -1556.36591318436 Delta-E= -0.000008077804 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36591318436 IErMin= 3 ErrMin= 6.87D-05 ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-01 0.567D+00 0.504D+00 Coeff: -0.710D-01 0.567D+00 0.504D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=5.13D-04 DE=-8.08D-06 OVMax= 6.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.36D-06 CP: 1.00D+00 1.17D+00 7.92D-01 E= -1556.36592402968 Delta-E= -0.000010845319 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36592402968 IErMin= 4 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.933D-02 0.116D+00 0.888D+00 Coeff: -0.138D-01 0.933D-02 0.116D+00 0.888D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.10D-04 DE=-1.08D-05 OVMax= 3.43D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.37D-07 CP: 1.00D+00 1.18D+00 9.09D-01 1.12D+00 E= -1556.36592446709 Delta-E= -0.000000437409 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36592446709 IErMin= 5 ErrMin= 4.80D-06 ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 3.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-03-0.451D-01-0.129D-03 0.332D+00 0.712D+00 Coeff: 0.486D-03-0.451D-01-0.129D-03 0.332D+00 0.712D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=5.40D-07 MaxDP=3.44D-05 DE=-4.37D-07 OVMax= 9.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.19D+00 9.28D-01 1.20D+00 9.87D-01 E= -1556.36592452609 Delta-E= -0.000000058996 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36592452609 IErMin= 6 ErrMin= 3.46D-06 ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 5.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.210D-01-0.169D-01 0.161D-01 0.337D+00 0.682D+00 Coeff: 0.202D-02-0.210D-01-0.169D-01 0.161D-01 0.337D+00 0.682D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.38D-05 DE=-5.90D-08 OVMax= 4.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.19D+00 9.38D-01 1.22D+00 1.09D+00 CP: 9.42D-01 E= -1556.36592453847 Delta-E= -0.000000012381 Rises=F Damp=F DIIS: error= 9.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36592453847 IErMin= 7 ErrMin= 9.18D-07 ErrMax= 9.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.191D-02-0.528D-02-0.284D-01 0.435D-01 0.231D+00 Coeff-Com: 0.761D+00 Coeff: 0.548D-03-0.191D-02-0.528D-02-0.284D-01 0.435D-01 0.231D+00 Coeff: 0.761D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=6.08D-06 DE=-1.24D-08 OVMax= 1.48D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.19D+00 9.39D-01 1.22D+00 1.12D+00 CP: 1.01D+00 1.03D+00 E= -1556.36592453938 Delta-E= -0.000000000912 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36592453938 IErMin= 8 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 6.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-04 0.220D-02 0.706D-04-0.155D-01-0.279D-01 0.662D-02 Coeff-Com: 0.314D+00 0.720D+00 Coeff: -0.322D-04 0.220D-02 0.706D-04-0.155D-01-0.279D-01 0.662D-02 Coeff: 0.314D+00 0.720D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.75D-06 DE=-9.12D-10 OVMax= 5.35D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.19D+00 9.40D-01 1.23D+00 1.13D+00 CP: 1.03D+00 1.13D+00 1.05D+00 E= -1556.36592453941 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36592453941 IErMin= 9 ErrMin= 8.13D-08 ErrMax= 8.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-04 0.100D-02 0.461D-03-0.380D-02-0.147D-01-0.162D-01 Coeff-Com: 0.570D-01 0.266D+00 0.711D+00 Coeff: -0.537D-04 0.100D-02 0.461D-03-0.380D-02-0.147D-01-0.162D-01 Coeff: 0.570D-01 0.266D+00 0.711D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=4.53D-07 DE=-3.00D-11 OVMax= 1.41D-06 Error on total polarization charges = 0.01670 SCF Done: E(RM062X) = -1556.36592454 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0037 KE= 1.550697265251D+03 PE=-8.283294701931D+03 EE= 2.863899654720D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.37 (included in total energy above) Leave Link 502 at Mon Mar 12 08:14:46 2018, MaxMem= 3087007744 cpu: 15560.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 08:14:47 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.51320994D+02 Leave Link 801 at Mon Mar 12 08:14:47 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 08:14:47 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 Mon Mar 12 08:14:48 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 08:14:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 08:14:48 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= 61075 NPrTT= 188181 LenC2= 51684 LenP2D= 110125. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 285 Leave Link 701 at Mon Mar 12 08:15:14 2018, MaxMem= 3087007744 cpu: 306.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 08:15:14 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 Mon Mar 12 08:20:51 2018, MaxMem= 3087007744 cpu: 4041.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.34599694D+00 8.48227266D-01-4.89142743D-03 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000270709 0.000054663 -0.000205965 2 6 -0.000057845 0.000006081 -0.000016746 3 6 -0.000023602 -0.000015275 0.000004980 4 6 -0.000042362 0.000024664 -0.000018796 5 6 0.000008246 -0.000013540 0.000022188 6 6 -0.000006624 0.000020926 0.000001998 7 6 0.000014396 0.000003665 0.000018908 8 8 -0.000292250 0.000134191 -0.000239736 9 14 0.000430298 0.000078695 0.000061383 10 1 -0.000019781 -0.000062065 0.000001737 11 6 -0.000205608 -0.000072902 0.000046377 12 6 -0.000008834 0.000002853 -0.000032143 13 6 0.000122153 0.000072153 0.000097017 14 6 0.000116873 0.000032352 0.000076724 15 6 0.000078683 0.000025367 0.000057673 16 6 0.000106424 -0.000017965 0.000025481 17 6 0.000077430 -0.000020427 0.000019986 18 6 0.000077416 -0.000040191 0.000004500 19 1 0.000009127 0.000004335 0.000000922 20 1 0.000006384 0.000004344 0.000002242 21 1 0.000011522 -0.000003536 -0.000007555 22 1 0.000009234 -0.000001437 -0.000001964 23 1 0.000010564 -0.000005711 -0.000007753 24 1 0.000002046 0.000001780 -0.000005335 25 1 0.000001505 0.000001473 -0.000000007 26 6 -0.000094027 -0.000015671 0.000037840 27 6 -0.000010555 0.000023768 0.000046187 28 1 0.000002859 -0.000001820 0.000010623 29 1 -0.000001838 -0.000002488 0.000006908 30 1 -0.000006290 0.000003748 -0.000001915 31 1 -0.000016660 0.000001211 0.000011352 32 1 -0.000002750 0.000001076 -0.000001437 33 1 -0.000002545 0.000000917 0.000013337 34 1 -0.000030447 -0.000011987 0.000013447 35 1 -0.000022660 -0.000009347 -0.000009022 36 1 0.000002263 -0.000003090 0.000012195 37 1 -0.000001424 0.000000645 0.000004459 38 1 0.000004894 0.000006893 0.000008658 39 8 0.000060130 -0.000042954 0.000018188 40 8 0.000020231 -0.000072236 -0.000016955 41 6 -0.000018462 -0.000026775 -0.000017941 42 6 -0.000023894 -0.000048366 -0.000014169 43 1 0.000000457 0.000005600 -0.000008508 44 1 -0.000006735 -0.000003499 -0.000007574 45 1 -0.000003955 -0.000008632 -0.000007747 46 1 -0.000003277 -0.000011487 -0.000004046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430298 RMS 0.000069143 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 08:20:51 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 500 Point Number: 1 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.981498 -0.125204 0.411323 2 6 1.916610 1.667707 0.549048 3 6 2.933444 2.461554 0.020090 4 6 0.828155 2.260895 1.179969 5 6 2.858616 3.841267 0.122532 6 6 0.756930 3.643722 1.281972 7 6 1.769634 4.431569 0.753859 8 8 0.735170 -0.763289 0.979692 9 14 -1.096894 -0.931142 -0.168081 10 1 -0.386728 0.207317 -0.827552 11 6 3.513818 -0.753199 1.156065 12 6 2.379180 -0.610075 -1.298736 13 6 -2.829809 -0.231390 -0.528402 14 6 -4.011847 -0.830216 -0.075803 15 6 -2.953035 0.912526 -1.319237 16 6 -5.257474 -0.315491 -0.408053 17 6 -4.194815 1.439630 -1.656830 18 6 -5.351188 0.823127 -1.200686 19 1 -3.945673 -1.710294 0.552277 20 1 -2.054881 1.405985 -1.678926 21 1 -6.158317 -0.797453 -0.047336 22 1 -4.260860 2.329989 -2.270421 23 1 -6.322179 1.228510 -1.457874 24 1 1.669286 -1.402864 -1.549283 25 1 2.230897 0.208207 -2.001570 26 6 4.024206 -1.774208 0.131056 27 6 3.821238 -1.140195 -1.248631 28 1 1.711907 5.509730 0.831741 29 1 3.783936 2.007017 -0.477332 30 1 0.041648 1.637232 1.587016 31 1 5.066817 -2.031442 0.313913 32 1 3.436970 -2.693465 0.203761 33 1 4.526660 -0.314520 -1.371423 34 1 4.220357 0.073354 1.261381 35 1 3.314201 -1.164070 2.144549 36 1 3.646765 4.457057 -0.290765 37 1 -0.091418 4.104290 1.771294 38 1 4.005767 -1.849573 -2.054525 39 8 -0.622679 -2.245340 -1.082643 40 8 -1.538359 -1.833213 1.181213 41 6 -0.863827 -3.458229 -0.382101 42 6 -0.928747 -3.106264 1.108420 43 1 -1.814329 -3.887161 -0.716372 44 1 -0.065110 -4.169874 -0.600552 45 1 -1.530195 -3.828955 1.663415 46 1 0.074466 -3.069084 1.542847 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 Mon Mar 12 08:20:51 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 1.974924 -0.123945 0.406840 2 6 0 1.913495 1.668238 0.547679 3 6 0 2.932188 2.460902 0.020452 4 6 0 0.825534 2.262250 1.178623 5 6 0 2.859166 3.840601 0.124107 6 6 0 0.756446 3.645014 1.282088 7 6 0 1.770554 4.431834 0.755210 8 8 0 0.721218 -0.757904 0.968788 9 14 0 -1.086043 -0.930096 -0.165593 10 1 0 -0.384312 0.202449 -0.849401 11 6 0 3.501618 -0.757487 1.158738 12 6 0 2.378555 -0.609683 -1.300983 13 6 0 -2.822541 -0.227919 -0.522180 14 6 0 -4.004892 -0.828194 -0.071332 15 6 0 -2.947882 0.914113 -1.315573 16 6 0 -5.251222 -0.316687 -0.406665 17 6 0 -4.190255 1.438661 -1.655675 18 6 0 -5.346349 0.820881 -1.200649 19 1 0 -3.938277 -1.707665 0.557468 20 1 0 -2.050330 1.408160 -1.675988 21 1 0 -6.151598 -0.800699 -0.047453 22 1 0 -4.256733 2.327909 -2.270895 23 1 0 -6.317711 1.223898 -1.460222 24 1 0 1.669936 -1.403123 -1.553203 25 1 0 2.231563 0.208152 -2.004561 26 6 0 4.018399 -1.775152 0.133415 27 6 0 3.820767 -1.138760 -1.245923 28 1 0 1.714333 5.509986 0.834213 29 1 0 3.782479 2.005590 -0.476535 30 1 0 0.037463 1.639785 1.584428 31 1 0 5.060613 -2.030675 0.320833 32 1 0 3.432577 -2.695644 0.201521 33 1 0 4.526226 -0.312537 -1.364685 34 1 0 4.207074 0.069202 1.270592 35 1 0 3.296928 -1.171242 2.145005 36 1 0 3.648565 4.455661 -0.287844 37 1 0 -0.091475 4.106242 1.771508 38 1 0 4.008651 -1.846729 -2.052249 39 8 0 -0.619966 -2.247232 -1.082013 40 8 0 -1.537761 -1.836453 1.180539 41 6 0 -0.865101 -3.459970 -0.383478 42 6 0 -0.930037 -3.109544 1.107313 43 1 0 -1.816855 -3.885614 -0.718615 44 1 0 -0.068630 -4.174122 -0.602403 45 1 0 -1.531900 -3.832555 1.661603 46 1 0 0.073542 -3.074928 1.541892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798758 0.000000 3 C 2.783358 1.394280 0.000000 4 C 2.758745 1.390899 2.412222 0.000000 5 C 4.071787 2.406838 1.385513 2.781881 0.000000 6 C 4.056575 2.405361 2.779874 1.388350 2.408445 7 C 4.573647 2.775060 2.402881 2.404046 1.390296 8 O 1.513099 2.735877 4.018512 3.029231 5.141066 9 Si 3.216687 4.032038 5.261146 3.956275 6.197431 10 H 2.692706 3.062726 4.105657 3.133590 4.970314 11 C 1.815908 2.963051 3.460921 4.034926 4.756640 12 C 1.820856 2.970313 3.388390 4.099795 4.697541 13 C 4.887694 5.212490 6.375038 4.733087 7.018001 14 C 6.040100 6.453112 7.677868 5.869092 8.303683 15 C 5.317733 5.260552 6.225170 4.719868 6.660242 16 C 7.274347 7.495591 8.652493 6.789036 9.129248 17 C 6.686190 6.493323 7.388069 5.819766 7.657106 18 C 7.554982 7.515318 8.527305 6.769832 8.843313 19 H 6.123463 6.755743 8.054106 6.232170 8.785004 20 H 4.784160 4.552389 5.367649 4.141119 5.767171 21 H 8.167297 8.455505 9.651830 7.717855 10.137306 22 H 7.212170 6.815515 7.546425 6.142713 7.659001 23 H 8.606416 8.484213 9.448979 7.685547 9.673279 24 H 2.360314 3.729114 4.358940 4.648747 5.632431 25 H 2.447653 2.957525 3.109089 4.040903 4.256736 26 C 2.641408 4.056991 4.374559 5.252377 5.734160 27 C 2.677427 3.838481 3.918016 5.139720 5.253161 28 H 5.656123 3.857563 3.382646 3.384727 2.145167 29 H 2.929594 2.157758 1.085035 3.398374 2.140220 30 H 2.872492 2.143631 3.391118 1.083141 3.864989 31 H 3.628291 4.861869 4.979426 6.091051 6.273512 32 H 2.963198 4.633671 5.183931 5.686133 6.561806 33 H 3.111753 3.795651 3.485904 5.176202 4.716370 34 H 2.401223 2.887910 2.984696 4.031468 4.165901 35 H 2.421930 3.539489 4.223651 4.339418 5.421645 36 H 4.925083 3.387962 2.141800 3.864076 1.082198 37 H 4.901715 3.385487 3.862108 2.143064 3.389805 38 H 3.626451 4.848123 4.900055 6.120006 6.197061 39 O 3.668581 4.940165 5.999979 5.247416 7.114830 40 O 3.983748 4.959289 6.308209 4.731229 7.257959 41 C 4.451900 5.906452 7.045515 6.167836 8.211343 42 C 4.224129 5.588029 6.864977 5.651839 7.976796 43 H 5.458424 6.809133 7.961023 6.955427 9.070268 44 H 4.647431 6.275722 7.308652 6.737838 8.563620 45 H 5.256048 6.585614 7.888540 6.552664 8.973444 46 H 3.689431 5.183775 6.413427 5.402122 7.589095 6 7 8 9 10 6 C 0.000000 7 C 1.387480 0.000000 8 O 4.414191 5.299066 0.000000 9 Si 5.140251 6.144780 2.140715 0.000000 10 H 4.206640 5.010580 2.334585 1.497558 0.000000 11 C 5.189720 5.485295 2.786881 4.778104 4.478230 12 C 5.235068 5.478548 2.814356 3.659948 2.914948 13 C 5.573521 6.666449 3.880992 1.906733 2.497448 14 C 6.671707 7.855370 4.839722 2.922148 3.843984 15 C 5.284668 6.239082 4.634247 2.861819 2.701050 16 C 7.391822 8.555919 6.144639 4.217002 4.914502 17 C 6.161841 7.092439 5.986257 4.179412 4.082095 18 C 7.168251 8.216732 6.634334 4.720961 5.012748 19 H 7.156582 8.385899 4.773062 3.043463 4.272995 20 H 4.650991 5.445409 4.400927 2.945944 2.216439 21 H 8.321846 9.528073 6.947674 5.068584 5.908554 22 H 6.284140 7.064843 6.693115 5.010007 4.640460 23 H 7.964030 8.978810 7.705463 5.803973 6.051586 24 H 5.861487 6.275796 2.770706 3.121640 2.700581 25 H 4.978961 5.066395 3.472062 3.960293 2.859586 26 C 6.429462 6.630695 3.550217 5.182553 4.925515 27 C 6.218151 6.264138 3.828473 5.028662 4.431565 28 H 2.143889 1.082504 6.347506 7.093404 5.950530 29 H 3.864886 3.384036 4.370032 5.693632 4.555490 30 H 2.151578 3.389210 2.568160 3.305923 2.857857 31 H 7.187719 7.264791 4.568385 6.263327 6.000292 32 H 6.966581 7.339607 3.419796 4.865168 4.906325 33 H 6.072796 5.881899 4.485704 5.772068 4.964284 34 H 4.969245 5.023425 3.595328 5.574793 5.058948 35 H 5.513165 5.971248 2.861575 4.960589 4.940143 36 H 3.389128 2.148361 6.109807 7.172018 5.888060 37 H 1.082235 2.146165 4.996473 5.486914 4.711105 38 H 7.200964 7.232652 4.595587 5.509591 4.994406 39 O 6.496310 7.328021 2.867518 1.670899 2.471959 40 O 5.943078 7.100512 2.512189 1.684519 3.099713 41 C 7.475582 8.397849 3.412652 2.548834 3.723112 42 C 6.964110 8.018077 2.876811 2.528759 3.885337 43 H 8.205794 9.177233 4.367117 3.094351 4.333768 44 H 8.085230 8.904391 3.842271 3.427774 4.394888 45 H 7.829087 8.945830 3.874276 3.458569 4.889106 46 H 6.759547 7.736291 2.473163 2.976650 4.082783 11 12 13 14 15 11 C 0.000000 12 C 2.708015 0.000000 13 C 6.565128 5.272919 0.000000 14 C 7.606954 6.504474 1.400553 0.000000 15 C 7.107215 5.540136 1.396216 2.387685 0.000000 16 C 8.902640 7.687598 2.433047 1.388318 2.765205 17 C 8.479911 6.889905 2.435763 2.771847 1.390795 18 C 9.292172 7.856891 2.816009 2.407138 2.403028 19 H 7.524387 6.675461 2.144798 1.083188 3.370888 20 H 6.599229 4.881326 2.145772 3.375873 1.086086 21 H 9.728378 8.623882 3.411168 2.147015 3.848701 22 H 9.026298 7.321012 3.412794 3.855190 2.150477 23 H 10.353939 8.888894 3.899219 3.389577 3.387128 24 H 3.335645 1.093300 4.756728 5.893229 5.172069 25 H 3.542875 1.088799 5.285033 6.610957 5.272546 26 C 1.534273 2.470810 7.044302 8.081574 7.606627 27 C 2.455529 1.537182 6.744404 7.919410 7.073454 28 H 6.525406 6.515412 7.439528 8.584991 6.890564 29 H 3.222979 3.080644 6.972584 8.296847 6.869721 30 H 4.234205 4.343548 4.013195 5.017280 4.224795 31 H 2.180266 3.441357 8.130481 9.153313 8.688245 32 H 2.162749 2.778438 6.763129 7.673184 7.486132 33 H 2.759614 2.169065 7.397388 8.643994 7.574258 34 H 1.092518 3.227595 7.260703 8.369138 7.654772 35 H 1.088950 3.610206 6.741782 7.638481 7.437873 36 H 5.412126 5.319500 7.991623 9.302763 7.557242 37 H 6.077965 6.146641 5.612903 6.561978 5.280040 38 H 3.428407 2.179884 7.185181 8.317350 7.520524 39 O 4.922170 3.423543 3.040128 3.806950 3.932918 40 O 5.153638 4.795879 2.671572 2.944571 3.972987 41 C 5.361910 4.414438 3.781133 4.108767 4.933496 42 C 5.017408 4.795412 3.813212 4.006057 5.111936 43 H 6.449479 5.354656 3.798517 3.815010 4.967189 44 H 5.246111 4.379721 4.812793 5.193402 5.889723 45 H 5.919900 5.869879 4.407728 4.259687 5.779225 46 H 4.155604 4.412761 4.555563 4.927872 5.762513 16 17 18 19 20 16 C 0.000000 17 C 2.401443 0.000000 18 C 1.390511 1.387536 0.000000 19 H 2.142008 3.854979 3.386324 0.000000 20 H 3.851233 2.140238 3.381507 4.273294 0.000000 21 H 1.083502 3.383486 2.146581 2.467247 4.934733 22 H 3.385004 1.083364 2.145653 4.938311 2.463344 23 H 2.149601 2.147184 1.083211 4.280986 4.276804 24 H 7.099107 6.513684 7.368768 5.999977 4.664630 25 H 7.669472 6.547947 7.645029 6.949912 4.458989 26 C 9.399185 8.995078 9.809058 7.968253 7.087798 27 C 9.147741 8.425406 9.374341 7.986153 6.414167 28 H 9.165635 7.592060 8.716743 9.171863 6.107272 29 H 9.327680 8.079373 9.233817 8.629455 5.984753 30 H 5.980169 5.330320 6.116592 5.297790 3.878510 31 H 10.478595 10.075784 10.897300 9.007794 8.147294 32 H 9.024284 8.868439 9.560417 7.445286 7.101304 33 H 9.824272 8.895415 9.938777 8.791409 6.805057 34 H 9.613609 8.997421 9.896462 8.367350 7.044874 35 H 8.961705 8.792875 9.479883 7.426722 7.060203 36 H 10.099289 8.510014 9.744400 9.811285 6.609963 37 H 7.136507 5.971731 6.873211 7.076249 4.796039 38 H 9.528600 8.841555 9.765110 8.365621 6.888187 39 O 5.062770 5.163512 5.636141 3.740350 3.969968 40 O 4.314939 5.079981 5.218891 2.483401 4.353159 41 C 5.396186 6.055718 6.251003 3.660651 5.174364 42 C 5.363285 6.240937 6.346554 3.364090 5.423235 43 H 4.962805 5.904153 5.902608 3.297315 5.384712 44 H 6.463542 7.042762 7.291246 4.733168 6.020099 45 H 5.520183 6.771773 6.663106 3.394837 6.234852 46 H 6.305385 6.984045 7.216237 4.351228 5.913008 21 22 23 24 25 21 H 0.000000 22 H 4.280467 0.000000 23 H 2.474369 2.474604 0.000000 24 H 7.987903 7.039963 8.409066 0.000000 25 H 8.667493 6.830980 8.626595 1.765037 0.000000 26 C 10.218175 9.544298 10.879759 2.915195 3.420120 27 C 10.049810 8.849541 10.412340 2.188695 2.217042 28 H 10.122991 7.444524 9.388755 7.313877 6.036192 29 H 10.331760 8.243333 10.178042 4.152274 2.823294 30 H 6.850071 5.811811 7.059114 4.665724 4.443477 31 H 11.285484 10.607886 11.967902 3.924604 4.292240 32 H 9.772881 9.511804 10.639188 2.802957 3.839435 33 H 10.769834 9.215939 10.952659 3.063219 2.438450 34 H 10.478362 9.448805 10.934431 4.071687 3.827347 35 H 9.706637 9.423482 10.543986 4.046926 4.500736 36 H 11.123413 8.423393 10.542553 6.312009 4.795451 37 H 8.006984 6.070656 7.584063 6.671535 5.903415 38 H 10.408844 9.262395 10.789485 2.432163 2.717140 39 O 5.810484 5.964179 6.682521 2.485597 3.874432 40 O 4.885513 6.053686 6.259975 4.236796 5.341636 41 C 5.927199 6.968863 7.268353 3.467750 5.066790 42 C 5.824856 7.214228 7.375499 4.092685 5.539547 43 H 5.362570 6.853499 6.849439 4.360849 5.899344 44 H 6.977854 7.912046 8.302137 3.406621 5.144051 45 H 5.783998 7.800037 7.630039 5.146734 6.628101 46 H 6.815460 7.904383 8.266844 3.863032 5.292731 26 27 28 29 30 26 C 0.000000 27 C 1.531870 0.000000 28 H 7.672879 7.278039 0.000000 29 H 3.836888 3.237339 4.275053 0.000000 30 H 5.441974 5.481295 4.284060 4.290282 0.000000 31 H 1.089325 2.188025 8.265756 4.308231 6.348305 32 H 1.093220 2.160943 8.407439 4.762751 5.677603 33 H 2.154399 1.092896 6.829617 2.591463 5.714702 34 H 2.174952 2.818024 6.000526 2.642410 4.466641 35 H 2.220748 3.431305 6.990106 4.147347 4.340533 36 H 6.255978 5.678478 2.472219 2.460972 4.947182 37 H 7.359702 7.205594 2.471834 4.947116 2.476900 38 H 2.186858 1.089349 8.229022 4.168260 6.414945 39 O 4.818148 4.579922 8.324380 6.150985 4.759309 40 O 5.654303 5.923540 8.041531 6.768467 3.837797 41 C 5.191759 5.299924 9.412564 7.175027 5.540287 42 C 5.216905 5.656134 9.020176 7.133090 4.870300 43 H 6.263400 6.293333 10.156666 8.131262 6.266780 44 H 4.795861 4.975435 9.951119 7.282563 6.212487 45 H 6.113435 6.660427 9.925003 8.179132 5.693449 46 H 4.385786 5.055923 8.768909 6.606204 4.715043 31 32 33 34 35 31 H 0.000000 32 H 1.762646 0.000000 33 H 2.465469 3.054222 0.000000 34 H 2.457653 3.063843 2.681840 0.000000 35 H 2.678958 2.473728 3.816604 1.769651 0.000000 36 H 6.666102 7.171282 4.966446 4.688462 6.140394 37 H 8.143109 7.819812 7.119303 5.918288 6.282723 38 H 2.602303 2.476288 1.759084 3.840761 4.310426 39 O 5.855241 4.274534 5.505111 5.848157 5.187818 40 O 6.656978 5.138185 6.750735 6.053327 4.974627 41 C 6.136206 4.404141 6.319455 6.396716 5.380891 42 C 6.137622 4.474838 6.610963 6.043261 4.764562 43 H 7.198668 5.460697 7.308828 7.475643 6.459017 44 H 5.635234 3.884667 6.050258 6.308372 5.281336 45 H 6.964601 5.298154 7.632158 6.950715 5.534785 46 H 5.239497 3.636422 5.992111 5.200505 3.791831 36 37 38 39 40 36 H 0.000000 37 H 4.283798 0.000000 38 H 6.554609 8.177409 0.000000 39 O 7.986228 6.984878 4.746141 0.000000 40 O 8.285217 6.144641 6.419791 2.475931 0.000000 41 C 9.112604 7.905064 5.398222 1.420837 2.352537 42 C 8.952228 7.294650 5.997347 2.373368 1.412605 43 H 9.981645 8.546778 6.314440 2.061285 2.807800 44 H 9.401576 8.613965 4.913556 2.060801 3.286628 45 H 9.966549 8.069164 6.959447 3.297317 2.053261 46 H 8.534547 7.186735 5.469132 2.837413 2.064145 41 42 43 44 45 41 C 0.000000 42 C 1.532799 0.000000 43 H 1.095137 2.173187 0.000000 44 H 1.091928 2.190542 1.775677 0.000000 45 H 2.183070 1.091889 2.397801 2.717268 0.000000 46 H 2.176317 1.094179 3.056256 2.413802 1.779262 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069421 0.1678052 0.1222168 Leave Link 202 at Mon Mar 12 08:20:52 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2313.7029902495 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035223332 Hartrees. Nuclear repulsion after empirical dispersion term = 2313.6994679163 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3700 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.44D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 262 GePol: Fraction of low-weight points (<1% of avg) = 7.08% GePol: Cavity surface area = 403.948 Ang**2 GePol: Cavity volume = 510.108 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085607116 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2313.6909072047 Hartrees. Leave Link 301 at Mon Mar 12 08:20:53 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= 61075 NPrTT= 188181 LenC2= 51708 LenP2D= 110181. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.97D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 08:20:56 2018, MaxMem= 3087007744 cpu: 39.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 08:20:56 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000060 -0.000152 0.000000 Rot= 1.000000 -0.000058 0.000081 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= -1555.74578759589 Leave Link 401 at Mon Mar 12 08:21:06 2018, MaxMem= 3087007744 cpu: 115.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 1.23D-14 for 2562 1827. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 5.31D-12 for 2543 2541. E= -1556.36575778682 DIIS: error= 2.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36575778682 IErMin= 1 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 1.57D-04 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= 0.710 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=2.49D-03 OVMax= 4.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 E= -1556.36598168103 Delta-E= -0.000223894210 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36598168103 IErMin= 2 ErrMin= 8.26D-05 ErrMax= 8.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.57D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02 0.998D+00 Coeff: 0.243D-02 0.998D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=8.63D-06 MaxDP=6.36D-04 DE=-2.24D-04 OVMax= 1.74D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.86D-06 CP: 1.00D+00 1.09D+00 E= -1556.36598954231 Delta-E= -0.000007861282 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36598954231 IErMin= 3 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-01 0.566D+00 0.505D+00 Coeff: -0.705D-01 0.566D+00 0.505D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=4.99D-04 DE=-7.86D-06 OVMax= 5.88D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.35D-06 CP: 1.00D+00 1.16D+00 7.84D-01 E= -1556.36600038249 Delta-E= -0.000010840176 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36600038249 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.136D-01 0.118D+00 0.882D+00 Coeff: -0.141D-01 0.136D-01 0.118D+00 0.882D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.11D-04 DE=-1.08D-05 OVMax= 3.42D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.07D-07 CP: 1.00D+00 1.17D+00 8.96D-01 1.12D+00 E= -1556.36600080990 Delta-E= -0.000000427415 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36600080990 IErMin= 5 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03-0.435D-01 0.238D-03 0.324D+00 0.719D+00 Coeff: 0.411D-03-0.435D-01 0.238D-03 0.324D+00 0.719D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=3.31D-05 DE=-4.27D-07 OVMax= 9.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.18D+00 9.15D-01 1.19D+00 9.98D-01 E= -1556.36600086674 Delta-E= -0.000000056842 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36600086674 IErMin= 6 ErrMin= 3.46D-06 ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 5.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.209D-01-0.168D-01 0.163D-01 0.340D+00 0.679D+00 Coeff: 0.200D-02-0.209D-01-0.168D-01 0.163D-01 0.340D+00 0.679D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=2.33D-05 DE=-5.68D-08 OVMax= 4.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.18D+00 9.25D-01 1.21D+00 1.10D+00 CP: 9.48D-01 E= -1556.36600087862 Delta-E= -0.000000011880 Rises=F Damp=F DIIS: error= 9.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36600087862 IErMin= 7 ErrMin= 9.32D-07 ErrMax= 9.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-03-0.211D-02-0.536D-02-0.278D-01 0.442D-01 0.233D+00 Coeff-Com: 0.758D+00 Coeff: 0.560D-03-0.211D-02-0.536D-02-0.278D-01 0.442D-01 0.233D+00 Coeff: 0.758D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=6.13D-06 DE=-1.19D-08 OVMax= 1.55D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.18D+00 9.26D-01 1.22D+00 1.14D+00 CP: 1.02D+00 1.03D+00 E= -1556.36600087959 Delta-E= -0.000000000968 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36600087959 IErMin= 8 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-11 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-04 0.219D-02 0.978D-04-0.152D-01-0.294D-01 0.428D-02 Coeff-Com: 0.309D+00 0.729D+00 Coeff: -0.351D-04 0.219D-02 0.978D-04-0.152D-01-0.294D-01 0.428D-02 Coeff: 0.309D+00 0.729D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.90D-06 DE=-9.68D-10 OVMax= 5.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.18D+00 9.26D-01 1.22D+00 1.15D+00 CP: 1.04D+00 1.12D+00 1.05D+00 E= -1556.36600087965 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 7.97D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36600087965 IErMin= 9 ErrMin= 7.97D-08 ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-12 BMatP= 9.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-04 0.100D-02 0.472D-03-0.369D-02-0.152D-01-0.169D-01 Coeff-Com: 0.561D-01 0.268D+00 0.710D+00 Coeff: -0.550D-04 0.100D-02 0.472D-03-0.369D-02-0.152D-01-0.169D-01 Coeff: 0.561D-01 0.268D+00 0.710D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=4.53D-07 DE=-5.50D-11 OVMax= 1.47D-06 Error on total polarization charges = 0.01671 SCF Done: E(RM062X) = -1556.36600088 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0037 KE= 1.550686988623D+03 PE=-8.285975117697D+03 EE= 2.865231220990D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.37 (included in total energy above) Leave Link 502 at Mon Mar 12 08:42:49 2018, MaxMem= 3087007744 cpu: 15567.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 08:42:50 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.50084183D+02 Leave Link 801 at Mon Mar 12 08:42:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 08:42:50 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 Mon Mar 12 08:42:50 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 08:42:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 08:42:50 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= 61075 NPrTT= 188181 LenC2= 51708 LenP2D= 110181. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 285 Leave Link 701 at Mon Mar 12 08:43:16 2018, MaxMem= 3087007744 cpu: 305.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 08:43:16 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 Mon Mar 12 08:48:53 2018, MaxMem= 3087007744 cpu: 4042.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.43964584D+00 8.69349433D-01 2.80128270D-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 -0.000534213 0.000107901 -0.000379126 2 6 -0.000109274 0.000014051 -0.000035827 3 6 -0.000039936 -0.000025884 0.000014937 4 6 -0.000088203 0.000044869 -0.000039769 5 6 0.000016908 -0.000025693 0.000054770 6 6 -0.000014264 0.000040115 0.000005561 7 6 0.000028531 0.000008126 0.000047189 8 8 -0.000535371 0.000264142 -0.000443592 9 14 0.000811734 0.000134180 0.000089670 10 1 -0.000040873 -0.000116835 0.000007588 11 6 -0.000405638 -0.000131444 0.000086981 12 6 -0.000016710 0.000005669 -0.000065887 13 6 0.000233067 0.000145428 0.000189808 14 6 0.000224897 0.000061631 0.000144549 15 6 0.000160488 0.000055394 0.000116609 16 6 0.000209886 -0.000037098 0.000042233 17 6 0.000156686 -0.000032263 0.000039897 18 6 0.000154811 -0.000074709 0.000002072 19 1 0.000020333 0.000009281 0.000020946 20 1 0.000007400 0.000002948 0.000008672 21 1 0.000023243 -0.000008659 0.000007547 22 1 0.000010136 -0.000010597 0.000002932 23 1 0.000016740 -0.000017547 0.000001499 24 1 0.000001404 -0.000000998 -0.000010229 25 1 -0.000003686 -0.000002424 -0.000006131 26 6 -0.000188358 -0.000035596 0.000080948 27 6 -0.000018308 0.000051136 0.000099606 28 1 0.000006613 -0.000000229 -0.000001674 29 1 -0.000005503 -0.000004825 -0.000003888 30 1 -0.000008279 0.000012367 -0.000009821 31 1 -0.000030630 0.000004001 0.000013329 32 1 -0.000002124 0.000006895 -0.000005276 33 1 -0.000009699 -0.000002799 0.000013435 34 1 -0.000052903 -0.000024964 0.000014450 35 1 -0.000039744 -0.000009412 -0.000024208 36 1 0.000002478 -0.000005808 -0.000000630 37 1 0.000001694 0.000006939 -0.000004219 38 1 0.000003511 0.000009308 0.000012094 39 8 0.000116099 -0.000081708 0.000031793 40 8 0.000041628 -0.000152437 -0.000040881 41 6 -0.000037176 -0.000053255 -0.000046446 42 6 -0.000052525 -0.000099463 -0.000038361 43 1 -0.000001414 0.000006844 0.000002956 44 1 -0.000014068 -0.000008214 -0.000000594 45 1 -0.000000408 -0.000011732 0.000002395 46 1 0.000001018 -0.000016633 0.000002094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811734 RMS 0.000131704 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 08:48:53 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 2 Step number 1 out of a maximum of 500 Point Number: 2 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.974924 -0.123945 0.406840 2 6 1.913495 1.668238 0.547679 3 6 2.932188 2.460902 0.020452 4 6 0.825534 2.262250 1.178623 5 6 2.859166 3.840601 0.124107 6 6 0.756446 3.645014 1.282088 7 6 1.770554 4.431834 0.755210 8 8 0.721218 -0.757904 0.968788 9 14 -1.086043 -0.930096 -0.165593 10 1 -0.384312 0.202449 -0.849401 11 6 3.501618 -0.757487 1.158738 12 6 2.378555 -0.609683 -1.300983 13 6 -2.822541 -0.227919 -0.522180 14 6 -4.004892 -0.828194 -0.071332 15 6 -2.947882 0.914113 -1.315573 16 6 -5.251222 -0.316687 -0.406665 17 6 -4.190255 1.438661 -1.655675 18 6 -5.346349 0.820881 -1.200649 19 1 -3.938277 -1.707665 0.557468 20 1 -2.050330 1.408160 -1.675988 21 1 -6.151598 -0.800699 -0.047453 22 1 -4.256733 2.327909 -2.270895 23 1 -6.317711 1.223898 -1.460222 24 1 1.669936 -1.403123 -1.553203 25 1 2.231563 0.208152 -2.004561 26 6 4.018399 -1.775152 0.133415 27 6 3.820767 -1.138760 -1.245923 28 1 1.714333 5.509986 0.834213 29 1 3.782479 2.005590 -0.476535 30 1 0.037463 1.639785 1.584428 31 1 5.060613 -2.030675 0.320833 32 1 3.432577 -2.695644 0.201521 33 1 4.526226 -0.312537 -1.364685 34 1 4.207074 0.069202 1.270592 35 1 3.296928 -1.171242 2.145005 36 1 3.648565 4.455661 -0.287844 37 1 -0.091475 4.106242 1.771508 38 1 4.008651 -1.846729 -2.052249 39 8 -0.619966 -2.247232 -1.082013 40 8 -1.537761 -1.836453 1.180539 41 6 -0.865101 -3.459970 -0.383478 42 6 -0.930037 -3.109544 1.107313 43 1 -1.816855 -3.885614 -0.718615 44 1 -0.068630 -4.174122 -0.602403 45 1 -1.531900 -3.832555 1.661603 46 1 0.073542 -3.074928 1.541892 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 0.53820 # 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 Mon Mar 12 08:48:54 2018, MaxMem= 3087007744 cpu: 2.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.968272 -0.122532 0.402316 2 6 0 1.910274 1.668865 0.546266 3 6 0 2.930837 2.460220 0.020653 4 6 0 0.822854 2.263778 1.177249 5 6 0 2.859712 3.839902 0.125438 6 6 0 0.756007 3.646490 1.282094 7 6 0 1.771549 4.432172 0.756346 8 8 0 0.707531 -0.752228 0.958419 9 14 0 -1.075380 -0.929323 -0.163441 10 1 0 -0.381615 0.196553 -0.870961 11 6 0 3.489313 -0.761500 1.161172 12 6 0 2.377597 -0.609450 -1.303237 13 6 0 -2.815096 -0.224236 -0.515908 14 6 0 -3.997585 -0.825999 -0.066482 15 6 0 -2.942604 0.915836 -1.311907 16 6 0 -5.244657 -0.317869 -0.404836 17 6 0 -4.185637 1.437676 -1.654406 18 6 0 -5.341341 0.818502 -1.200346 19 1 0 -3.930322 -1.704571 0.563436 20 1 0 -2.045705 1.410430 -1.673188 21 1 0 -6.144425 -0.803798 -0.046602 22 1 0 -4.252772 2.325767 -2.271260 23 1 0 -6.313168 1.219045 -1.462038 24 1 0 1.670272 -1.403667 -1.556806 25 1 0 2.231671 0.207695 -2.007789 26 6 0 4.012318 -1.776060 0.135769 27 6 0 3.819940 -1.137487 -1.243267 28 1 0 1.716769 5.510348 0.835949 29 1 0 3.780667 2.004049 -0.476287 30 1 0 0.033155 1.642589 1.581754 31 1 0 5.054115 -2.029911 0.327620 32 1 0 3.427894 -2.697713 0.199456 33 1 0 4.525441 -0.310814 -1.358359 34 1 0 4.193755 0.065259 1.279086 35 1 0 3.279721 -1.177789 2.145321 36 1 0 3.650140 4.454138 -0.285743 37 1 0 -0.091526 4.108547 1.771361 38 1 0 4.010968 -1.844238 -2.049894 39 8 0 -0.617262 -2.249503 -1.081414 40 8 0 -1.537040 -1.839796 1.179694 41 6 0 -0.866358 -3.461978 -0.384673 42 6 0 -0.931098 -3.112841 1.106309 43 1 0 -1.819467 -3.884326 -0.720322 44 1 0 -0.072229 -4.178727 -0.604019 45 1 0 -1.533118 -3.836101 1.660286 46 1 0 0.072918 -3.080527 1.540906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798106 0.000000 3 C 2.782589 1.394296 0.000000 4 C 2.758075 1.390878 2.412446 0.000000 5 C 4.070897 2.406643 1.385482 2.781953 0.000000 6 C 4.055751 2.405156 2.779992 1.388291 2.408493 7 C 4.572675 2.774752 2.402871 2.403979 1.390298 8 O 1.515004 2.734620 4.017750 3.026132 5.139396 9 Si 3.199190 4.020994 5.250968 3.949258 6.189823 10 H 2.691658 3.070665 4.109927 3.149497 4.977248 11 C 1.815959 2.962794 3.462969 4.032688 4.758365 12 C 1.820315 2.971492 3.388455 4.101887 4.697901 13 C 4.871765 5.200112 6.364742 4.721406 7.009421 14 C 6.025454 6.442251 7.668758 5.859200 8.296384 15 C 5.304100 5.250741 6.217567 4.710788 6.654547 16 C 7.260578 7.486303 8.645086 6.781046 9.124091 17 C 6.673451 6.485100 7.382114 5.812546 7.653462 18 C 7.542182 7.507308 8.521443 6.763067 8.839900 19 H 6.109192 6.744844 8.044601 6.222319 8.777106 20 H 4.771761 4.543405 5.360702 4.133017 5.761988 21 H 8.153619 8.446521 9.644620 7.710435 10.132523 22 H 7.200248 6.808311 7.541563 6.136614 7.656644 23 H 8.594061 8.477064 9.444072 7.679851 9.671127 24 H 2.359718 3.731080 4.359704 4.652238 5.633802 25 H 2.446842 2.959985 3.110832 4.044343 4.258875 26 C 2.642599 4.056428 4.373662 5.251443 5.733030 27 C 2.677079 3.837298 3.915544 5.139068 5.250694 28 H 5.655141 3.857247 3.382595 3.384639 2.145119 29 H 2.929004 2.157854 1.085013 3.398573 2.140230 30 H 2.872526 2.143946 3.391477 1.083109 3.865032 31 H 3.628512 4.859268 4.976325 6.087791 6.269847 32 H 2.967020 4.635779 5.184911 5.688471 6.562675 33 H 3.110392 3.792865 3.481819 5.173682 4.712191 34 H 2.399325 2.884937 2.985708 4.025770 4.166353 35 H 2.423124 3.540593 4.227416 4.337942 5.425270 36 H 4.924226 3.387790 2.141725 3.864138 1.082188 37 H 4.900926 3.385279 3.862207 2.142950 3.389844 38 H 3.626323 4.847149 4.897163 6.119993 6.194102 39 O 3.662028 4.938763 5.998753 5.248352 7.115244 40 O 3.980016 4.959425 6.308362 4.733754 7.259604 41 C 4.450436 5.907781 7.046659 6.170682 8.213480 42 C 4.224205 5.590327 6.866746 5.655919 7.979536 43 H 5.455124 6.808313 7.960382 6.955704 9.070486 44 H 4.650708 6.280748 7.313292 6.743883 8.568944 45 H 5.256693 6.588067 7.890433 6.556863 8.976287 46 H 3.693033 5.188632 6.417066 5.408904 7.593557 6 7 8 9 10 6 C 0.000000 7 C 1.387455 0.000000 8 O 4.410877 5.296317 0.000000 9 Si 5.136304 6.139760 2.113932 0.000000 10 H 4.222783 5.022421 2.330892 1.499831 0.000000 11 C 5.188059 5.485328 2.789177 4.755964 4.475658 12 C 5.237033 5.479701 2.815066 3.650275 2.906846 13 C 5.564899 6.658684 3.855038 1.909972 2.494986 14 C 6.664717 7.849097 4.816013 2.925638 3.842921 15 C 5.278734 6.234223 4.610890 2.865329 2.696380 16 C 7.387140 8.552098 6.121738 4.220783 4.912339 17 C 6.158062 7.089908 5.963692 4.183223 4.077346 18 C 7.165031 8.214649 6.611831 4.725303 5.009411 19 H 7.149266 8.379032 4.751069 3.046318 4.273768 20 H 4.645777 5.441047 4.379812 2.948781 2.210489 21 H 8.317839 9.524849 6.925462 5.071944 5.906797 22 H 6.281600 7.063695 6.671543 5.013415 4.634678 23 H 7.962159 8.978199 7.683407 5.808292 6.047989 24 H 5.865093 6.278371 2.770848 3.115297 2.690971 25 H 4.982592 5.069355 3.470280 3.953608 2.849871 26 C 6.428194 6.629352 3.556206 5.166349 4.920504 27 C 6.217038 6.262225 3.831831 5.017321 4.423950 28 H 2.143846 1.082497 6.344558 7.089728 5.962648 29 H 3.864982 3.384039 4.370310 5.681879 4.554932 30 H 2.151262 3.388965 2.564855 3.299893 2.877302 31 H 7.183751 7.260686 4.574185 6.246851 5.995073 32 H 6.968500 7.340903 3.429477 4.851636 4.902543 33 H 6.069669 5.878079 4.487621 5.760172 4.957235 34 H 4.964205 5.020982 3.595117 5.552825 5.057069 35 H 5.512527 5.972897 2.864611 4.935486 4.938842 36 H 3.389161 2.148380 6.108447 7.164297 5.892754 37 H 1.082216 2.146168 4.992644 5.485578 4.729663 38 H 7.200348 7.230719 4.599471 5.501519 4.984927 39 O 6.498828 7.329977 2.856191 1.671952 2.466376 40 O 5.947090 7.103771 2.503970 1.687039 3.112380 41 C 7.479338 8.401076 3.409365 2.550877 3.722405 42 C 6.968916 8.022095 2.877408 2.529987 3.894050 43 H 8.207065 9.178239 4.360496 3.097712 4.329397 44 H 8.091812 8.910538 3.845795 3.429147 4.394321 45 H 7.834047 8.949987 3.876003 3.461915 4.898517 46 H 6.766561 7.742191 2.482539 2.975074 4.094259 11 12 13 14 15 11 C 0.000000 12 C 2.707830 0.000000 13 C 6.545749 5.266150 0.000000 14 C 7.587156 6.497646 1.400851 0.000000 15 C 7.092188 5.534538 1.396293 2.387060 0.000000 16 C 8.884335 7.680553 2.433900 1.388476 2.764824 17 C 8.465737 6.884045 2.436495 2.771478 1.390954 18 C 9.276509 7.850582 2.817387 2.407428 2.403301 19 H 7.503177 6.668854 2.144786 1.083149 3.370316 20 H 6.586904 4.876718 2.145551 3.375345 1.086082 21 H 9.709244 8.616366 3.411828 2.147046 3.848349 22 H 9.014027 7.315351 3.413310 3.854840 2.150536 23 H 10.338879 8.882455 3.900606 3.389941 3.387503 24 H 3.332970 1.093337 4.753215 5.888920 5.169013 25 H 3.544476 1.088767 5.280353 6.606120 5.268665 26 C 1.534378 2.470634 7.031815 8.068586 7.596908 27 C 2.456014 1.537131 6.736971 7.911735 7.067732 28 H 6.525623 6.516497 7.433086 8.580064 6.887131 29 H 3.227138 3.079420 6.962106 8.287239 6.861840 30 H 4.231025 4.346408 3.999719 5.005744 4.213856 31 H 2.179972 3.441097 8.117665 9.139912 8.678305 32 H 2.162773 2.778858 6.753130 7.662361 7.478315 33 H 2.761288 2.169206 7.389229 8.635760 7.568258 34 H 1.092553 3.228320 7.240843 8.348829 7.639656 35 H 1.088934 3.609625 6.718497 7.614132 7.419772 36 H 5.415007 5.319265 7.983697 9.296000 7.552275 37 H 6.075533 6.148920 5.605572 6.556272 5.275281 38 H 3.428613 2.179472 7.181412 8.313102 7.517632 39 O 4.909919 3.421719 3.041707 3.805659 3.934427 40 O 5.140748 4.796152 2.668057 2.938541 3.972051 41 C 5.352951 4.416324 3.781240 4.105389 4.933134 42 C 5.007180 4.797952 3.811178 4.001054 5.111180 43 H 6.440125 5.355366 3.798595 3.811177 4.965175 44 H 5.241939 4.385236 4.813428 5.190198 5.890223 45 H 5.909915 5.872600 4.407364 4.256294 5.779402 46 H 4.146546 4.416664 4.552967 4.922966 5.762190 16 17 18 19 20 16 C 0.000000 17 C 2.401018 0.000000 18 C 1.390512 1.387515 0.000000 19 H 2.141955 3.854572 3.386414 0.000000 20 H 3.850847 2.140187 3.381593 4.272880 0.000000 21 H 1.083532 3.383207 2.146608 2.466940 4.934378 22 H 3.384699 1.083385 2.145620 4.937925 2.463062 23 H 2.149766 2.147369 1.083219 4.281125 4.276967 24 H 7.093816 6.509564 7.363954 5.996051 4.662743 25 H 7.664277 6.543666 7.640389 6.945367 4.455836 26 C 9.386701 8.985504 9.798362 7.954467 7.079950 27 C 9.140112 8.419605 9.367860 7.978241 6.409563 28 H 9.163465 7.591239 8.716468 9.166185 6.104204 29 H 9.319489 8.072840 9.227178 8.619411 5.977589 30 H 5.970362 5.320989 6.107733 5.286739 3.869135 31 H 10.465767 10.066061 10.886397 8.993418 8.139203 32 H 9.013432 8.860253 9.551057 7.433852 7.095345 33 H 9.816520 8.889755 9.932458 8.782699 6.800130 34 H 9.595102 8.983491 9.880942 8.345363 7.032515 35 H 8.939115 8.775542 9.460516 7.400309 7.045570 36 H 10.094733 8.507154 9.741718 9.803785 6.605438 37 H 7.133284 5.969185 6.871389 7.070204 4.792032 38 H 9.523792 8.838082 9.761024 8.361405 6.886077 39 O 5.059818 5.163033 5.634157 3.738830 3.973130 40 O 4.309689 5.078288 5.215731 2.475048 4.354497 41 C 5.390299 6.052804 6.246063 3.657221 5.176049 42 C 5.357445 6.238652 6.342425 3.357570 5.424752 43 H 4.954904 5.898726 5.894965 3.294704 5.384568 44 H 6.457547 7.040413 7.286388 4.729618 6.022990 45 H 5.515270 6.770211 6.659663 3.390146 6.237057 46 H 6.300380 6.982798 7.213258 4.344495 5.915037 21 22 23 24 25 21 H 0.000000 22 H 4.280378 0.000000 23 H 2.474636 2.474855 0.000000 24 H 7.981857 7.035735 8.403743 0.000000 25 H 8.661891 6.826686 8.621771 1.764947 0.000000 26 C 10.204802 9.535748 10.869190 2.913532 3.420648 27 C 10.041510 8.844183 10.405814 2.188659 2.217342 28 H 10.121546 7.445247 9.390202 7.316490 6.039048 29 H 10.323570 8.237814 10.172190 4.151363 2.823434 30 H 6.840968 5.803586 7.051232 4.670159 4.447158 31 H 11.271676 10.599257 11.957161 3.923472 4.292692 32 H 9.760981 9.504336 10.629667 2.801472 3.839827 33 H 10.761496 9.210970 10.946536 3.063609 2.439671 34 H 10.458999 9.437090 10.919725 4.070380 3.830614 35 H 9.682919 9.408482 10.525272 4.043154 4.501811 36 H 11.119198 8.421891 10.541204 6.312634 4.796850 37 H 8.004605 6.069353 7.583727 6.675712 5.907272 38 H 10.403254 9.258906 10.785038 2.432303 2.716265 39 O 5.806069 5.963704 6.679749 2.484803 3.874585 40 O 4.879046 6.052784 6.256728 4.238571 5.343729 41 C 5.919308 6.965989 7.262260 3.470595 5.069396 42 C 5.817187 7.212486 7.370774 4.096411 5.543164 43 H 5.352459 6.847747 6.840166 4.362528 5.900332 44 H 6.969392 7.909809 8.295869 3.412488 5.149681 45 H 5.776892 7.798858 7.625764 5.150546 6.631793 46 H 6.808747 7.903937 8.263539 3.867715 5.297721 26 27 28 29 30 26 C 0.000000 27 C 1.531837 0.000000 28 H 7.671476 7.275999 0.000000 29 H 3.836340 3.234046 4.275017 0.000000 30 H 5.441671 5.481725 4.283729 4.290692 0.000000 31 H 1.089306 2.187988 8.261463 4.305899 6.345877 32 H 1.093184 2.160891 8.408646 4.763155 5.680953 33 H 2.154684 1.092871 6.825654 2.586761 5.713203 34 H 2.174983 2.819326 5.998401 2.647807 4.459840 35 H 2.221019 3.431616 6.992028 4.153056 4.337319 36 H 6.254935 5.675557 2.472184 2.460951 4.947215 37 H 7.358349 7.204750 2.471836 4.947193 2.476377 38 H 2.186727 1.089329 8.226868 4.163964 6.416372 39 O 4.810269 4.577284 8.327020 6.148225 4.760661 40 O 5.647053 5.921250 8.045498 6.767232 3.841116 41 C 5.187934 5.301116 9.416214 7.175005 5.543696 42 C 5.212130 5.656403 9.024616 7.133577 4.875444 43 H 6.259983 6.294561 10.158092 8.129823 6.267260 44 H 4.796209 4.980638 9.957519 7.286141 6.219038 45 H 6.108991 6.660958 9.929622 8.179768 5.698721 46 H 4.381200 5.056401 8.775097 6.608282 4.723460 31 32 33 34 35 31 H 0.000000 32 H 1.762663 0.000000 33 H 2.465220 3.054289 0.000000 34 H 2.456673 3.063684 2.684690 0.000000 35 H 2.679296 2.473564 3.818277 1.769461 0.000000 36 H 6.662600 7.171734 4.961998 4.691105 6.145396 37 H 8.138960 7.821916 7.116340 5.912203 6.280963 38 H 2.602922 2.475474 1.759060 3.842095 4.310303 39 O 5.847915 4.266709 5.502964 5.837462 5.171737 40 O 6.648721 5.132977 6.747827 6.039960 4.957002 41 C 6.132714 4.400671 6.320553 6.388602 5.367342 42 C 6.132037 4.471636 6.610580 6.032769 4.749208 43 H 7.196052 5.457915 7.309920 7.466973 6.445073 44 H 5.636024 3.884564 6.055440 6.305246 5.272577 45 H 6.959163 5.295431 7.631907 6.939956 5.519537 46 H 5.233372 3.633442 5.991829 5.190936 3.777474 36 37 38 39 40 36 H 0.000000 37 H 4.283827 0.000000 38 H 6.550722 8.177292 0.000000 39 O 7.986402 6.988528 4.745809 0.000000 40 O 8.286612 6.149989 6.419552 2.475168 0.000000 41 C 9.114462 7.909595 5.401699 1.420419 2.351283 42 C 8.954592 7.300385 5.999583 2.372757 1.411806 43 H 9.981755 8.548700 6.318520 2.061147 2.805339 44 H 9.406577 8.621004 4.920660 2.060793 3.286016 45 H 9.969014 8.075144 6.962028 3.297423 2.053343 46 H 8.538403 7.194646 5.470877 2.836108 2.064425 41 42 43 44 45 41 C 0.000000 42 C 1.532682 0.000000 43 H 1.095196 2.172778 0.000000 44 H 1.092009 2.190660 1.775680 0.000000 45 H 2.183207 1.091981 2.398252 2.716370 0.000000 46 H 2.176143 1.094517 3.056201 2.414087 1.778902 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069647 0.1682526 0.1224344 Leave Link 202 at Mon Mar 12 08:48:54 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2315.0883751739 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035235170 Hartrees. Nuclear repulsion after empirical dispersion term = 2315.0848516569 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3696 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-08 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 259 GePol: Fraction of low-weight points (<1% of avg) = 7.01% GePol: Cavity surface area = 403.748 Ang**2 GePol: Cavity volume = 509.762 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085557643 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2315.0762958926 Hartrees. Leave Link 301 at Mon Mar 12 08:48:55 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= 61075 NPrTT= 188181 LenC2= 51730 LenP2D= 110239. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.96D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 08:48:58 2018, MaxMem= 3087007744 cpu: 39.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 08:48:58 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000064 -0.000156 0.000003 Rot= 1.000000 -0.000032 0.000059 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= -1555.74564292117 Leave Link 401 at Mon Mar 12 08:49:08 2018, MaxMem= 3087007744 cpu: 115.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2831. Iteration 1 A*A^-1 deviation from orthogonality is 1.17D-14 for 1965 19. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2068. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-11 for 3432 2206. E= -1556.36588491696 DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36588491696 IErMin= 1 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.53D-04 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= 0.708 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=2.39D-03 OVMax= 4.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.67D-05 CP: 1.00D+00 E= -1556.36610243960 Delta-E= -0.000217522645 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36610243960 IErMin= 2 ErrMin= 6.98D-05 ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.53D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-02 0.993D+00 Coeff: 0.693D-02 0.993D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=8.44D-06 MaxDP=6.33D-04 DE=-2.18D-04 OVMax= 1.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.81D-06 CP: 1.00D+00 1.09D+00 E= -1556.36610990708 Delta-E= -0.000007467474 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36610990708 IErMin= 2 ErrMin= 6.98D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.564D+00 0.506D+00 Coeff: -0.696D-01 0.564D+00 0.506D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=4.83D-04 DE=-7.47D-06 OVMax= 5.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 1.00D+00 1.15D+00 7.77D-01 E= -1556.36612057620 Delta-E= -0.000010669125 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36612057620 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.166D-01 0.120D+00 0.878D+00 Coeff: -0.144D-01 0.166D-01 0.120D+00 0.878D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.11D-04 DE=-1.07D-05 OVMax= 3.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.77D-07 CP: 1.00D+00 1.16D+00 8.84D-01 1.12D+00 E= -1556.36612099017 Delta-E= -0.000000413970 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36612099017 IErMin= 5 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 3.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.426D-01-0.411D-03 0.315D+00 0.727D+00 Coeff: 0.390D-03-0.426D-01-0.411D-03 0.315D+00 0.727D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=3.13D-05 DE=-4.14D-07 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.54D-07 CP: 1.00D+00 1.17D+00 9.03D-01 1.19D+00 1.01D+00 E= -1556.36612104402 Delta-E= -0.000000053848 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36612104402 IErMin= 6 ErrMin= 3.49D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.210D-01-0.169D-01 0.164D-01 0.345D+00 0.675D+00 Coeff: 0.199D-02-0.210D-01-0.169D-01 0.164D-01 0.345D+00 0.675D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=2.28D-05 DE=-5.38D-08 OVMax= 4.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.17D+00 9.12D-01 1.21D+00 1.12D+00 CP: 9.55D-01 E= -1556.36612105543 Delta-E= -0.000000011410 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36612105543 IErMin= 7 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.218D-02-0.541D-02-0.275D-01 0.440D-01 0.233D+00 Coeff-Com: 0.758D+00 Coeff: 0.565D-03-0.218D-02-0.541D-02-0.275D-01 0.440D-01 0.233D+00 Coeff: 0.758D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=6.06D-06 DE=-1.14D-08 OVMax= 1.60D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.17D+00 9.13D-01 1.22D+00 1.15D+00 CP: 1.03D+00 1.02D+00 E= -1556.36612105628 Delta-E= -0.000000000856 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36612105628 IErMin= 8 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-11 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-04 0.220D-02 0.137D-03-0.149D-01-0.309D-01 0.290D-02 Coeff-Com: 0.306D+00 0.735D+00 Coeff: -0.372D-04 0.220D-02 0.137D-03-0.149D-01-0.309D-01 0.290D-02 Coeff: 0.306D+00 0.735D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.03D-06 DE=-8.56D-10 OVMax= 5.90D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.17D+00 9.14D-01 1.22D+00 1.16D+00 CP: 1.06D+00 1.12D+00 1.06D+00 E= -1556.36612105644 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 7.67D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36612105644 IErMin= 9 ErrMin= 7.67D-08 ErrMax= 7.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 9.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-04 0.101D-02 0.489D-03-0.361D-02-0.156D-01-0.173D-01 Coeff-Com: 0.556D-01 0.271D+00 0.709D+00 Coeff: -0.559D-04 0.101D-02 0.489D-03-0.361D-02-0.156D-01-0.173D-01 Coeff: 0.556D-01 0.271D+00 0.709D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=4.76D-07 DE=-1.57D-10 OVMax= 1.50D-06 Error on total polarization charges = 0.01671 SCF Done: E(RM062X) = -1556.36612106 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0037 KE= 1.550678776637D+03 PE=-8.288710158627D+03 EE= 2.866588965042D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.37 (included in total energy above) Leave Link 502 at Mon Mar 12 09:10:50 2018, MaxMem= 3087007744 cpu: 15557.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 09:10:51 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.49593320D+02 Leave Link 801 at Mon Mar 12 09:10:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 09:10:51 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 Mon Mar 12 09:10:51 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 09:10:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 09:10:52 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= 61075 NPrTT= 188181 LenC2= 51730 LenP2D= 110239. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 287 Leave Link 701 at Mon Mar 12 09:11:17 2018, MaxMem= 3087007744 cpu: 307.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 09:11:18 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 Mon Mar 12 09:16:56 2018, MaxMem= 3087007744 cpu: 4053.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.52928687D+00 8.91243050D-01 5.90992268D-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 -0.000755894 0.000168744 -0.000533774 2 6 -0.000154312 0.000027242 -0.000062185 3 6 -0.000061714 -0.000032305 0.000004922 4 6 -0.000123523 0.000072905 -0.000062478 5 6 0.000023038 -0.000033204 0.000057503 6 6 -0.000017874 0.000067054 -0.000002873 7 6 0.000043344 0.000015561 0.000049422 8 8 -0.000742751 0.000373297 -0.000586911 9 14 0.001090663 0.000132275 0.000125597 10 1 -0.000041167 -0.000123416 -0.000019764 11 6 -0.000563478 -0.000174018 0.000108567 12 6 -0.000040032 0.000003529 -0.000097191 13 6 0.000339397 0.000195449 0.000273916 14 6 0.000329000 0.000096494 0.000222716 15 6 0.000230729 0.000078232 0.000165557 16 6 0.000304144 -0.000048333 0.000084570 17 6 0.000216910 -0.000047630 0.000061911 18 6 0.000223989 -0.000109705 0.000019684 19 1 0.000029540 0.000014160 0.000022071 20 1 0.000014468 0.000007466 0.000010291 21 1 0.000030294 -0.000011223 0.000003397 22 1 0.000016633 -0.000010798 0.000000660 23 1 0.000022949 -0.000020899 -0.000004929 24 1 0.000001405 -0.000001174 -0.000013132 25 1 -0.000002267 -0.000002128 -0.000007770 26 6 -0.000275448 -0.000046045 0.000108952 27 6 -0.000043058 0.000060179 0.000129545 28 1 0.000009076 0.000000118 0.000006574 29 1 -0.000006914 -0.000005921 0.000000876 30 1 -0.000013963 0.000014796 -0.000011389 31 1 -0.000038315 0.000003600 0.000022853 32 1 -0.000009394 0.000003190 -0.000006277 33 1 -0.000008648 0.000001190 0.000023169 34 1 -0.000065076 -0.000027461 0.000027943 35 1 -0.000061374 -0.000018927 -0.000019070 36 1 0.000005590 -0.000006716 0.000008150 37 1 0.000000645 0.000008196 -0.000000763 38 1 0.000006507 0.000011746 0.000015179 39 8 0.000161274 -0.000141162 0.000046178 40 8 0.000060759 -0.000212604 -0.000054003 41 6 -0.000051192 -0.000092035 -0.000053713 42 6 -0.000057963 -0.000146189 -0.000045952 43 1 -0.000003675 0.000008075 -0.000004193 44 1 -0.000018330 -0.000012664 -0.000006081 45 1 -0.000003233 -0.000016996 -0.000003776 46 1 -0.000000757 -0.000021945 -0.000003975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090663 RMS 0.000182107 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 09:16:56 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 500 Point Number: 3 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.968272 -0.122532 0.402316 2 6 1.910274 1.668865 0.546266 3 6 2.930837 2.460220 0.020653 4 6 0.822854 2.263778 1.177249 5 6 2.859712 3.839902 0.125438 6 6 0.756007 3.646490 1.282094 7 6 1.771549 4.432172 0.756346 8 8 0.707531 -0.752228 0.958419 9 14 -1.075380 -0.929323 -0.163441 10 1 -0.381615 0.196553 -0.870961 11 6 3.489313 -0.761500 1.161172 12 6 2.377597 -0.609450 -1.303237 13 6 -2.815096 -0.224236 -0.515908 14 6 -3.997585 -0.825999 -0.066482 15 6 -2.942604 0.915836 -1.311907 16 6 -5.244657 -0.317869 -0.404836 17 6 -4.185637 1.437676 -1.654406 18 6 -5.341341 0.818502 -1.200346 19 1 -3.930322 -1.704571 0.563436 20 1 -2.045705 1.410430 -1.673188 21 1 -6.144425 -0.803798 -0.046602 22 1 -4.252772 2.325767 -2.271260 23 1 -6.313168 1.219045 -1.462038 24 1 1.670272 -1.403667 -1.556806 25 1 2.231671 0.207695 -2.007789 26 6 4.012318 -1.776060 0.135769 27 6 3.819940 -1.137487 -1.243267 28 1 1.716769 5.510348 0.835949 29 1 3.780667 2.004049 -0.476287 30 1 0.033155 1.642589 1.581754 31 1 5.054115 -2.029911 0.327620 32 1 3.427894 -2.697713 0.199456 33 1 4.525441 -0.310814 -1.358359 34 1 4.193755 0.065259 1.279086 35 1 3.279721 -1.177789 2.145321 36 1 3.650140 4.454138 -0.285743 37 1 -0.091526 4.108547 1.771361 38 1 4.010968 -1.844238 -2.049894 39 8 -0.617262 -2.249503 -1.081414 40 8 -1.537040 -1.839796 1.179694 41 6 -0.866358 -3.461978 -0.384673 42 6 -0.931098 -3.112841 1.106309 43 1 -1.819467 -3.884326 -0.720322 44 1 -0.072229 -4.178727 -0.604019 45 1 -1.533118 -3.836101 1.660286 46 1 0.072918 -3.080527 1.540906 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 0.80721 # 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 Mon Mar 12 09:16:56 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 1.961620 -0.120956 0.397756 2 6 0 1.906942 1.669628 0.544634 3 6 0 2.929416 2.459623 0.020676 4 6 0 0.820090 2.265456 1.175697 5 6 0 2.860279 3.839279 0.126671 6 6 0 0.755567 3.648108 1.281987 7 6 0 1.772597 4.432611 0.757417 8 8 0 0.694214 -0.746284 0.948638 9 14 0 -1.065037 -0.928856 -0.161591 10 1 0 -0.378780 0.189743 -0.892398 11 6 0 3.476874 -0.765404 1.163562 12 6 0 2.376454 -0.609272 -1.305510 13 6 0 -2.807547 -0.220398 -0.509543 14 6 0 -3.990071 -0.823651 -0.061359 15 6 0 -2.937167 0.917676 -1.308168 16 6 0 -5.237881 -0.318972 -0.402734 17 6 0 -4.180873 1.436729 -1.653025 18 6 0 -5.336141 0.816108 -1.199882 19 1 0 -3.922063 -1.701319 0.569653 20 1 0 -2.040930 1.412758 -1.670416 21 1 0 -6.137034 -0.806859 -0.045540 22 1 0 -4.248708 2.323601 -2.271596 23 1 0 -6.308427 1.214073 -1.463837 24 1 0 1.670408 -1.404267 -1.560353 25 1 0 2.231618 0.207151 -2.011072 26 6 0 4.005945 -1.776996 0.138182 27 6 0 3.818906 -1.136276 -1.240556 28 1 0 1.719375 5.510799 0.837835 29 1 0 3.778825 2.002540 -0.476094 30 1 0 0.028774 1.645551 1.578931 31 1 0 5.047248 -2.029374 0.334491 32 1 0 3.422764 -2.699686 0.197509 33 1 0 4.524454 -0.309153 -1.351912 34 1 0 4.180476 0.061204 1.287743 35 1 0 3.262032 -1.184252 2.145494 36 1 0 3.651854 4.452675 -0.283530 37 1 0 -0.091510 4.111006 1.771216 38 1 0 4.013150 -1.841807 -2.047458 39 8 0 -0.614566 -2.252094 -1.080847 40 8 0 -1.536165 -1.843298 1.178742 41 6 0 -0.867610 -3.464271 -0.385877 42 6 0 -0.932082 -3.116324 1.105260 43 1 0 -1.822075 -3.883306 -0.722028 44 1 0 -0.075850 -4.183610 -0.605698 45 1 0 -1.534248 -3.839802 1.658975 46 1 0 0.072409 -3.086289 1.539779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.797430 0.000000 3 C 2.781763 1.394302 0.000000 4 C 2.757398 1.390862 2.412681 0.000000 5 C 4.069955 2.406435 1.385448 2.782040 0.000000 6 C 4.054907 2.404940 2.780112 1.388232 2.408550 7 C 4.571657 2.774418 2.402852 2.403911 1.390300 8 O 1.516847 2.733232 4.016849 3.022908 5.137592 9 Si 3.182172 4.010427 5.241246 3.942800 6.182743 10 H 2.690446 3.078903 4.114635 3.165895 4.984889 11 C 1.815976 2.962624 3.465068 4.030479 4.760088 12 C 1.819795 2.972686 3.388606 4.103988 4.698387 13 C 4.855722 5.187475 6.354242 4.709486 7.000715 14 C 6.010590 6.431052 7.659368 5.848978 8.288882 15 C 5.290278 5.240581 6.209687 4.701391 6.648677 16 C 7.246572 7.476665 8.637395 6.772719 9.118745 17 C 6.660503 6.476530 7.375893 5.805006 7.649666 18 C 7.529133 7.498938 8.515299 6.755972 8.836323 19 H 6.094656 6.733588 8.034773 6.212134 8.768958 20 H 4.759204 4.534106 5.353509 4.124668 5.756681 21 H 8.139728 8.437230 9.637158 7.702735 10.127581 22 H 7.188148 6.800798 7.536476 6.130246 7.654192 23 H 8.581463 8.469579 9.438904 7.673871 9.668846 24 H 2.359211 3.733061 4.360550 4.655735 5.635301 25 H 2.446018 2.962413 3.112644 4.047780 4.261163 26 C 2.643693 4.055890 4.372833 5.250479 5.731949 27 C 2.676649 3.836093 3.913105 5.138380 5.248279 28 H 5.654115 3.856909 3.382547 3.384541 2.145086 29 H 2.928324 2.157931 1.084989 3.398772 2.140249 30 H 2.872562 2.144263 3.391842 1.083080 3.865090 31 H 3.628659 4.856779 4.973408 6.084575 6.266348 32 H 2.970672 4.637792 5.185859 5.690641 6.563496 33 H 3.108837 3.789964 3.477680 5.171046 4.707990 34 H 2.397620 2.882394 2.987143 4.020382 4.167116 35 H 2.424100 3.541702 4.231230 4.336366 5.428896 36 H 4.923326 3.387613 2.141662 3.864215 1.082178 37 H 4.900126 3.385060 3.862311 2.142828 3.389900 38 H 3.626179 4.846157 4.894278 6.119965 6.191178 39 O 3.655783 4.937621 5.997786 5.249618 7.116002 40 O 3.976293 4.959610 6.308539 4.736434 7.261354 41 C 4.449312 5.909391 7.048064 6.173865 8.215942 42 C 4.224488 5.592825 6.868673 5.660267 7.982484 43 H 5.452114 6.807722 7.959964 6.956269 9.071001 44 H 4.654392 6.286106 7.318232 6.750299 8.574612 45 H 5.257526 6.590703 7.892469 6.561299 8.979316 46 H 3.696828 5.193705 6.420848 5.415972 7.598196 6 7 8 9 10 6 C 0.000000 7 C 1.387432 0.000000 8 O 4.407444 5.293432 0.000000 9 Si 5.132944 6.135313 2.088278 0.000000 10 H 4.239692 5.035101 2.327418 1.502095 0.000000 11 C 5.186389 5.485332 2.791013 4.734100 4.472734 12 C 5.239055 5.480957 2.816006 3.640679 2.898344 13 C 5.556142 6.650819 3.829514 1.912936 2.492730 14 C 6.657499 7.842641 4.792557 2.928641 3.841746 15 C 5.272613 6.229228 4.587904 2.868656 2.692229 16 C 7.382237 8.548115 6.099061 4.224066 4.910134 17 C 6.154099 7.087266 5.941437 4.186741 4.073014 18 C 7.161620 8.212445 6.589566 4.729194 5.006227 19 H 7.141710 8.371947 4.729243 3.048610 4.274174 20 H 4.640460 5.436623 4.359119 2.951622 2.205407 21 H 8.313665 9.521505 6.903479 5.074792 5.904903 22 H 6.278936 7.062503 6.650306 5.016608 4.629458 23 H 7.960156 8.977521 7.661593 5.812154 6.044544 24 H 5.868758 6.281054 2.771449 3.108891 2.680709 25 H 4.986296 5.072449 3.468794 3.947027 2.840055 26 C 6.426897 6.628010 3.561849 5.150151 4.914872 27 C 6.215915 6.260334 3.835149 5.006005 4.415893 28 H 2.143785 1.082493 6.341476 7.086675 5.975751 29 H 3.865078 3.384043 4.370437 5.670537 4.554692 30 H 2.150963 3.388732 2.561436 3.294451 2.897057 31 H 7.179838 7.256683 4.579564 6.230350 5.989283 32 H 6.970260 7.342084 3.438744 4.837887 4.897799 33 H 6.066452 5.874206 4.489360 5.748330 4.949924 34 H 4.959427 5.018797 3.594586 5.531382 5.055329 35 H 5.511779 5.974472 2.866700 4.910335 4.936817 36 H 3.389196 2.148390 6.106967 7.157150 5.898247 37 H 1.082201 2.146185 4.988713 5.484861 4.749070 38 H 7.199737 7.228812 4.603488 5.493446 4.974978 39 O 6.501742 7.332328 2.845906 1.672996 2.460422 40 O 5.951322 7.107211 2.496193 1.689574 3.124486 41 C 7.483476 8.404674 3.407004 2.552961 3.721200 42 C 6.974018 8.026375 2.878621 2.531325 3.902160 43 H 8.208686 9.179591 4.354739 3.100963 4.324564 44 H 8.098792 8.917068 3.850218 3.430619 4.393197 45 H 7.839271 8.954375 3.878205 3.465289 4.907325 46 H 6.773866 7.748327 2.492331 2.973712 4.105050 11 12 13 14 15 11 C 0.000000 12 C 2.707696 0.000000 13 C 6.526122 5.259149 0.000000 14 C 7.566974 6.490494 1.401123 0.000000 15 C 7.076873 5.528665 1.396358 2.386495 0.000000 16 C 8.865638 7.673159 2.434676 1.388621 2.764487 17 C 8.451251 6.877894 2.437139 2.771124 1.391096 18 C 9.260469 7.843913 2.818634 2.407685 2.403563 19 H 7.481507 6.661841 2.144747 1.083099 3.369773 20 H 6.574343 4.871862 2.145350 3.374869 1.086080 21 H 9.689731 8.608487 3.412436 2.147088 3.848039 22 H 9.001493 7.309434 3.413753 3.854509 2.150572 23 H 10.323453 8.875630 3.901864 3.390286 3.387843 24 H 3.330342 1.093372 4.749508 5.884311 5.165729 25 H 3.546100 1.088734 5.275469 6.601011 5.264528 26 C 1.534483 2.470439 7.018990 8.055120 7.586830 27 C 2.456484 1.537082 6.729271 7.903693 7.061714 28 H 6.525767 6.517741 7.426647 8.575056 6.883712 29 H 3.231278 3.078333 6.951466 8.277385 6.853745 30 H 4.227840 4.349233 3.986001 4.993858 4.202611 31 H 2.179691 3.440848 8.104480 9.125985 8.668005 32 H 2.162783 2.779148 6.742668 7.650924 7.470013 33 H 2.762824 2.169361 7.380765 8.627129 7.561931 34 H 1.092592 3.229395 7.220942 8.328318 7.624508 35 H 1.088936 3.608916 6.694627 7.589020 7.401077 36 H 5.417845 5.319247 7.975748 9.289133 7.547270 37 H 6.073054 6.151269 5.598195 6.550416 5.270458 38 H 3.428831 2.179083 7.177469 8.308597 7.514533 39 O 4.897704 3.419874 3.043574 3.804450 3.936190 40 O 5.127636 4.796136 2.664681 2.932436 3.971209 41 C 5.344080 4.418223 3.781713 4.102187 4.933066 42 C 4.996911 4.800368 3.809376 3.996078 5.110592 43 H 6.430834 5.356062 3.799105 3.807647 4.963509 44 H 5.237964 4.390834 4.814402 5.187172 5.890986 45 H 5.899890 5.875209 4.407249 4.252973 5.779768 46 H 4.137442 4.420396 4.550516 4.918020 5.761951 16 17 18 19 20 16 C 0.000000 17 C 2.400620 0.000000 18 C 1.390506 1.387499 0.000000 19 H 2.141915 3.854171 3.386490 0.000000 20 H 3.850506 2.140148 3.381687 4.272476 0.000000 21 H 1.083559 3.382937 2.146616 2.466702 4.934064 22 H 3.384420 1.083408 2.145604 4.937548 2.462790 23 H 2.149938 2.147523 1.083231 4.281276 4.277111 24 H 7.088187 6.505177 7.358786 5.991736 4.660662 25 H 7.658783 6.539121 7.635432 6.940475 4.452438 26 C 9.373726 8.975547 9.787194 7.940101 7.071793 27 C 9.132104 8.413498 9.361001 7.969864 6.404689 28 H 9.161258 7.590478 8.716233 9.160371 6.101242 29 H 9.311057 8.066108 9.220308 8.609056 5.970243 30 H 5.960200 5.311334 6.098531 5.275348 3.859549 31 H 10.452409 10.055959 10.875010 8.978389 8.130818 32 H 9.001936 8.851537 9.541065 7.421706 7.088956 33 H 9.808374 8.883776 9.925757 8.773493 6.794902 34 H 9.576413 8.969523 9.865300 8.323057 7.020206 35 H 8.915755 8.757575 9.440421 7.373049 7.030436 36 H 10.090104 8.504296 9.739012 9.796111 6.600934 37 H 7.129929 5.966580 6.869493 7.063994 4.788070 38 H 9.518703 8.834387 9.756646 8.356831 6.883767 39 O 5.056861 5.162689 5.632167 3.737251 3.976588 40 O 4.304339 5.076609 5.212495 2.466507 4.355960 41 C 5.384464 6.050056 6.241155 3.653863 5.178043 42 C 5.351554 6.236431 6.338252 3.350985 5.426463 43 H 4.947136 5.893510 5.887401 3.292333 5.384760 44 H 6.451604 7.038205 7.281545 4.726159 6.026152 45 H 5.510335 6.768733 6.656196 3.385468 6.239468 46 H 6.295282 6.981554 7.210191 4.337637 5.917176 21 22 23 24 25 21 H 0.000000 22 H 4.280290 0.000000 23 H 2.474896 2.475070 0.000000 24 H 7.975444 7.031273 8.398025 0.000000 25 H 8.655973 6.822159 8.616596 1.764872 0.000000 26 C 10.190925 9.526868 10.858141 2.911818 3.421165 27 C 10.032813 8.838562 10.398888 2.188637 2.217651 28 H 10.120095 7.446126 9.391760 7.319278 6.042131 29 H 10.315152 8.232144 10.166118 4.150587 2.823726 30 H 6.831574 5.795097 7.043061 4.674553 4.450802 31 H 11.257315 10.590320 11.945932 3.922275 4.293190 32 H 9.748416 9.496387 10.619494 2.799811 3.840099 33 H 10.752751 9.205736 10.940020 3.064033 2.440934 34 H 10.439454 9.425416 10.904924 4.069360 3.834257 35 H 9.658442 9.392919 10.505851 4.039180 4.502754 36 H 11.114930 8.420465 10.539870 6.313491 4.798535 37 H 8.002148 6.068067 7.583393 6.679965 5.911236 38 H 10.397357 9.255223 10.780258 2.432520 2.715402 39 O 5.801571 5.963377 6.676905 2.483916 3.874786 40 O 4.872481 6.051923 6.253417 4.239988 5.345600 41 C 5.911387 6.963276 7.256127 3.473405 5.072062 42 C 5.809432 7.210821 7.365981 4.099949 5.546711 43 H 5.342381 6.842179 6.830879 4.364157 5.901348 44 H 6.960904 7.907703 8.289536 3.418411 5.155412 45 H 5.769728 7.797770 7.621443 5.154194 6.635421 46 H 6.801928 7.903514 8.260139 3.872159 5.302591 26 27 28 29 30 26 C 0.000000 27 C 1.531804 0.000000 28 H 7.670064 7.274019 0.000000 29 H 3.835859 3.230817 4.275000 0.000000 30 H 5.441275 5.482077 4.283398 4.291090 0.000000 31 H 1.089286 2.187972 8.257258 4.303751 6.343405 32 H 1.093149 2.160835 8.409734 4.763554 5.684064 33 H 2.154947 1.092855 6.821678 2.582042 5.711553 34 H 2.175071 2.820813 5.996459 2.653531 4.453266 35 H 2.221273 3.431872 6.993817 4.158778 4.333906 36 H 6.253961 5.672758 2.472157 2.460968 4.947263 37 H 7.356936 7.203894 2.471826 4.947274 2.475865 38 H 2.186613 1.089310 8.224788 4.159699 6.417758 39 O 4.802173 4.574519 8.330134 6.145691 4.762346 40 O 5.639339 5.918587 8.049690 6.765950 3.844639 41 C 5.183924 5.302214 9.420289 7.175202 5.547454 42 C 5.207029 5.656441 9.029341 7.134150 4.880887 43 H 6.256382 6.295690 10.159934 8.128576 6.268039 44 H 4.796478 4.985821 9.964346 7.289978 6.225967 45 H 6.104237 6.661275 9.934489 8.180478 5.704256 46 H 4.376234 5.056585 8.781523 6.610404 4.732203 31 32 33 34 35 31 H 0.000000 32 H 1.762678 0.000000 33 H 2.465041 3.054353 0.000000 34 H 2.455708 3.063535 2.687613 0.000000 35 H 2.679731 2.473261 3.819863 1.769303 0.000000 36 H 6.659282 7.172179 4.957607 4.693970 6.150371 37 H 8.134819 7.823822 7.113286 5.906310 6.279019 38 H 2.603501 2.474751 1.759047 3.843568 4.310151 39 O 5.840285 4.258470 5.500729 5.827005 5.155344 40 O 6.639934 5.127104 6.744547 6.026524 4.938790 41 C 6.128900 4.396844 6.321578 6.380685 5.353529 42 C 6.126005 4.467917 6.609968 6.022311 4.733453 43 H 7.193115 5.454800 7.310934 7.458482 6.430842 44 H 5.636561 3.884260 6.060615 6.302370 5.263712 45 H 6.953273 5.292231 7.631434 6.929194 5.503903 46 H 5.226740 3.629880 5.991248 5.181355 3.762756 36 37 38 39 40 36 H 0.000000 37 H 4.283864 0.000000 38 H 6.546944 8.177193 0.000000 39 O 7.986988 6.992632 4.745358 0.000000 40 O 8.288127 6.155631 6.418977 2.474309 0.000000 41 C 9.116691 7.914556 5.405096 1.419995 2.350011 42 C 8.957173 7.306459 6.001612 2.372082 1.410996 43 H 9.982222 8.551032 6.322527 2.060991 2.802910 44 H 9.411960 8.628478 4.927742 2.060761 3.285393 45 H 9.971667 8.081425 6.964428 3.297462 2.053450 46 H 8.542415 7.202880 5.472334 2.834695 2.064676 41 42 43 44 45 41 C 0.000000 42 C 1.532551 0.000000 43 H 1.095259 2.172402 0.000000 44 H 1.092088 2.190802 1.775674 0.000000 45 H 2.183311 1.092074 2.398731 2.715487 0.000000 46 H 2.175927 1.094857 3.056154 2.414367 1.778577 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069680 0.1687095 0.1226535 Leave Link 202 at Mon Mar 12 09:16:57 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2316.4712787411 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035252056 Hartrees. Nuclear repulsion after empirical dispersion term = 2316.4677535355 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3699 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.57D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 267 GePol: Fraction of low-weight points (<1% of avg) = 7.22% GePol: Cavity surface area = 403.555 Ang**2 GePol: Cavity volume = 509.429 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085504097 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2316.4592031258 Hartrees. Leave Link 301 at Mon Mar 12 09:16:57 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= 61075 NPrTT= 188181 LenC2= 51753 LenP2D= 110304. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.95D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 09:17:01 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 09:17:01 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000066 -0.000165 0.000008 Rot= 1.000000 -0.000024 0.000052 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= -1555.74557853281 Leave Link 401 at Mon Mar 12 09:17:11 2018, MaxMem= 3087007744 cpu: 116.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3268. Iteration 1 A*A^-1 deviation from orthogonality is 7.38D-15 for 2450 1969. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-11 for 2546 2544. E= -1556.36604876086 DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36604876086 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.49D-04 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= 0.707 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=2.25D-03 OVMax= 4.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.59D-05 CP: 1.00D+00 E= -1556.36626046441 Delta-E= -0.000211703547 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36626046441 IErMin= 2 ErrMin= 7.37D-05 ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-02 0.991D+00 Coeff: 0.948D-02 0.991D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=6.26D-04 DE=-2.12D-04 OVMax= 1.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.72D-06 CP: 1.00D+00 1.08D+00 E= -1556.36626765676 Delta-E= -0.000007192354 Rises=F Damp=F DIIS: error= 7.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36626765676 IErMin= 2 ErrMin= 7.37D-05 ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-01 0.563D+00 0.506D+00 Coeff: -0.690D-01 0.563D+00 0.506D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=4.64D-04 DE=-7.19D-06 OVMax= 5.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.29D-06 CP: 1.00D+00 1.14D+00 7.72D-01 E= -1556.36627805343 Delta-E= -0.000010396668 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36627805343 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.177D-01 0.120D+00 0.877D+00 Coeff: -0.144D-01 0.177D-01 0.120D+00 0.877D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.13D-04 DE=-1.04D-05 OVMax= 3.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.52D-07 CP: 1.00D+00 1.15D+00 8.75D-01 1.12D+00 E= -1556.36627845482 Delta-E= -0.000000401388 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36627845482 IErMin= 5 ErrMin= 4.88D-06 ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 3.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.423D-01-0.114D-02 0.308D+00 0.735D+00 Coeff: 0.429D-03-0.423D-01-0.114D-02 0.308D+00 0.735D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=3.17D-05 DE=-4.01D-07 OVMax= 1.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 1.15D+00 8.93D-01 1.19D+00 1.02D+00 E= -1556.36627850602 Delta-E= -0.000000051207 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36627850602 IErMin= 6 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-09 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.210D-01-0.169D-01 0.164D-01 0.348D+00 0.672D+00 Coeff: 0.198D-02-0.210D-01-0.169D-01 0.164D-01 0.348D+00 0.672D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=2.22D-05 DE=-5.12D-08 OVMax= 4.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.15D+00 9.03D-01 1.21D+00 1.12D+00 CP: 9.61D-01 E= -1556.36627851699 Delta-E= -0.000000010971 Rises=F Damp=F DIIS: error= 9.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36627851699 IErMin= 7 ErrMin= 9.57D-07 ErrMax= 9.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 9.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-03-0.223D-02-0.547D-02-0.274D-01 0.440D-01 0.235D+00 Coeff-Com: 0.756D+00 Coeff: 0.568D-03-0.223D-02-0.547D-02-0.274D-01 0.440D-01 0.235D+00 Coeff: 0.756D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=5.95D-06 DE=-1.10D-08 OVMax= 1.63D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.15D+00 9.04D-01 1.22D+00 1.16D+00 CP: 1.04D+00 1.01D+00 E= -1556.36627851796 Delta-E= -0.000000000966 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36627851796 IErMin= 8 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-11 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-04 0.221D-02 0.161D-03-0.147D-01-0.320D-01 0.206D-02 Coeff-Com: 0.302D+00 0.740D+00 Coeff: -0.400D-04 0.221D-02 0.161D-03-0.147D-01-0.320D-01 0.206D-02 Coeff: 0.302D+00 0.740D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=2.15D-06 DE=-9.66D-10 OVMax= 5.93D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.15D+00 9.04D-01 1.22D+00 1.17D+00 CP: 1.07D+00 1.11D+00 1.06D+00 E= -1556.36627851790 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36627851796 IErMin= 9 ErrMin= 7.29D-08 ErrMax= 7.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-12 BMatP= 8.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-04 0.101D-02 0.498D-03-0.353D-02-0.158D-01-0.174D-01 Coeff-Com: 0.548D-01 0.271D+00 0.710D+00 Coeff: -0.565D-04 0.101D-02 0.498D-03-0.353D-02-0.158D-01-0.174D-01 Coeff: 0.548D-01 0.271D+00 0.710D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=4.94D-07 DE= 6.50D-11 OVMax= 1.50D-06 Error on total polarization charges = 0.01672 SCF Done: E(RM062X) = -1556.36627852 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0037 KE= 1.550671991095D+03 PE=-8.291442071914D+03 EE= 2.867944599175D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.37 (included in total energy above) Leave Link 502 at Mon Mar 12 09:38:58 2018, MaxMem= 3087007744 cpu: 15615.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 09:38:58 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.49804303D+02 Leave Link 801 at Mon Mar 12 09:38:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 09:38:58 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 Mon Mar 12 09:38:59 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 09:38:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 09:38:59 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= 61075 NPrTT= 188181 LenC2= 51753 LenP2D= 110304. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 287 Leave Link 701 at Mon Mar 12 09:39:25 2018, MaxMem= 3087007744 cpu: 306.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 09:39:25 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 Mon Mar 12 09:45:04 2018, MaxMem= 3087007744 cpu: 4066.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.61427057D+00 9.13319865D-01 8.84762094D-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 -0.000936928 0.000231630 -0.000658018 2 6 -0.000192714 0.000044039 -0.000090338 3 6 -0.000079279 -0.000032452 -0.000002294 4 6 -0.000157001 0.000100009 -0.000086865 5 6 0.000031831 -0.000035017 0.000067477 6 6 -0.000022782 0.000091552 -0.000009349 7 6 0.000057375 0.000026404 0.000059972 8 8 -0.000907656 0.000468535 -0.000686715 9 14 0.001298655 0.000106910 0.000134839 10 1 -0.000038671 -0.000125086 -0.000041697 11 6 -0.000701868 -0.000207664 0.000138141 12 6 -0.000060068 0.000003286 -0.000121907 13 6 0.000431906 0.000239133 0.000345802 14 6 0.000417519 0.000129783 0.000288693 15 6 0.000296455 0.000104093 0.000208925 16 6 0.000385366 -0.000055501 0.000119044 17 6 0.000275111 -0.000053963 0.000081293 18 6 0.000288163 -0.000134972 0.000030687 19 1 0.000038029 0.000016470 0.000028913 20 1 0.000019410 0.000009741 0.000013156 21 1 0.000037868 -0.000013051 0.000005197 22 1 0.000020487 -0.000012822 0.000000819 23 1 0.000028891 -0.000025827 -0.000005848 24 1 0.000000965 -0.000001832 -0.000015605 25 1 -0.000002437 -0.000003109 -0.000011052 26 6 -0.000357822 -0.000057405 0.000137812 27 6 -0.000062808 0.000070142 0.000161646 28 1 0.000011804 -0.000000141 0.000008525 29 1 -0.000008825 -0.000006431 0.000000293 30 1 -0.000018276 0.000018241 -0.000014724 31 1 -0.000044963 0.000002762 0.000028525 32 1 -0.000016377 0.000000667 -0.000007764 33 1 -0.000010603 0.000001727 0.000028704 34 1 -0.000078538 -0.000034229 0.000036111 35 1 -0.000075829 -0.000021422 -0.000023837 36 1 0.000006424 -0.000008409 0.000010619 37 1 0.000000658 0.000010862 -0.000001150 38 1 0.000007618 0.000014000 0.000018220 39 8 0.000200134 -0.000201449 0.000050350 40 8 0.000079117 -0.000274926 -0.000073732 41 6 -0.000065662 -0.000133113 -0.000068002 42 6 -0.000061910 -0.000194994 -0.000060207 43 1 -0.000005869 0.000007792 -0.000005774 44 1 -0.000021236 -0.000017808 -0.000007491 45 1 -0.000004068 -0.000019923 -0.000005004 46 1 -0.000001596 -0.000026236 -0.000006390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298655 RMS 0.000223611 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 09:45:04 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 Pt 4 Step number 1 out of a maximum of 500 Point Number: 4 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.961620 -0.120956 0.397756 2 6 1.906942 1.669628 0.544634 3 6 2.929416 2.459623 0.020676 4 6 0.820090 2.265456 1.175697 5 6 2.860279 3.839279 0.126671 6 6 0.755567 3.648108 1.281987 7 6 1.772597 4.432611 0.757417 8 8 0.694214 -0.746284 0.948638 9 14 -1.065037 -0.928856 -0.161591 10 1 -0.378780 0.189743 -0.892398 11 6 3.476874 -0.765404 1.163562 12 6 2.376454 -0.609272 -1.305510 13 6 -2.807547 -0.220398 -0.509543 14 6 -3.990071 -0.823651 -0.061359 15 6 -2.937167 0.917676 -1.308168 16 6 -5.237881 -0.318972 -0.402734 17 6 -4.180873 1.436729 -1.653025 18 6 -5.336141 0.816108 -1.199882 19 1 -3.922063 -1.701319 0.569653 20 1 -2.040930 1.412758 -1.670416 21 1 -6.137034 -0.806859 -0.045540 22 1 -4.248708 2.323601 -2.271596 23 1 -6.308427 1.214073 -1.463837 24 1 1.670408 -1.404267 -1.560353 25 1 2.231618 0.207151 -2.011072 26 6 4.005945 -1.776996 0.138182 27 6 3.818906 -1.136276 -1.240556 28 1 1.719375 5.510799 0.837835 29 1 3.778825 2.002540 -0.476094 30 1 0.028774 1.645551 1.578931 31 1 5.047248 -2.029374 0.334491 32 1 3.422764 -2.699686 0.197509 33 1 4.524454 -0.309153 -1.351912 34 1 4.180476 0.061204 1.287743 35 1 3.262032 -1.184252 2.145494 36 1 3.651854 4.452675 -0.283530 37 1 -0.091510 4.111006 1.771216 38 1 4.013150 -1.841807 -2.047458 39 8 -0.614566 -2.252094 -1.080847 40 8 -1.536165 -1.843298 1.178742 41 6 -0.867610 -3.464271 -0.385877 42 6 -0.932082 -3.116324 1.105260 43 1 -1.822075 -3.883306 -0.722028 44 1 -0.075850 -4.183610 -0.605698 45 1 -1.534248 -3.839802 1.658975 46 1 0.072409 -3.086289 1.539779 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 1.07627 # 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 Mon Mar 12 09:45:05 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 1.954974 -0.119217 0.393192 2 6 0 1.903518 1.670545 0.542822 3 6 0 2.927943 2.459136 0.020566 4 6 0 0.817242 2.267300 1.173975 5 6 0 2.860882 3.838756 0.127871 6 6 0 0.755120 3.649885 1.281786 7 6 0 1.773709 4.433169 0.758482 8 8 0 0.681276 -0.740121 0.939436 9 14 0 -1.055058 -0.928716 -0.160078 10 1 0 -0.375853 0.182101 -0.913635 11 6 0 3.464312 -0.769182 1.165927 12 6 0 2.375156 -0.609124 -1.307775 13 6 0 -2.799905 -0.216436 -0.503127 14 6 0 -3.982370 -0.821165 -0.056010 15 6 0 -2.931554 0.919643 -1.304350 16 6 0 -5.230901 -0.319976 -0.400401 17 6 0 -4.175935 1.435856 -1.651535 18 6 0 -5.330730 0.813728 -1.199289 19 1 0 -3.913531 -1.697890 0.576137 20 1 0 -2.035971 1.415156 -1.667609 21 1 0 -6.129425 -0.809803 -0.044207 22 1 0 -4.244516 2.321475 -2.271853 23 1 0 -6.303475 1.209042 -1.465566 24 1 0 1.670377 -1.404907 -1.563806 25 1 0 2.231427 0.206520 -2.014413 26 6 0 3.999268 -1.777970 0.140682 27 6 0 3.817685 -1.135128 -1.237760 28 1 0 1.722126 5.511364 0.839810 29 1 0 3.776913 2.001107 -0.476034 30 1 0 0.024288 1.648689 1.575898 31 1 0 5.040001 -2.029098 0.341454 32 1 0 3.417151 -2.701561 0.195689 33 1 0 4.523300 -0.307585 -1.345361 34 1 0 4.167239 0.057058 1.296448 35 1 0 3.243987 -1.190531 2.145565 36 1 0 3.653653 4.451289 -0.281276 37 1 0 -0.091477 4.113649 1.770991 38 1 0 4.015171 -1.839457 -2.044899 39 8 0 -0.611878 -2.255021 -1.080352 40 8 0 -1.535181 -1.847003 1.177637 41 6 0 -0.868863 -3.466872 -0.387121 42 6 0 -0.932976 -3.120012 1.104132 43 1 0 -1.824699 -3.882580 -0.723717 44 1 0 -0.079497 -4.188801 -0.607445 45 1 0 -1.535234 -3.843671 1.657695 46 1 0 0.072027 -3.092169 1.538474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796743 0.000000 3 C 2.780904 1.394300 0.000000 4 C 2.756722 1.390851 2.412926 0.000000 5 C 4.068982 2.406215 1.385411 2.782134 0.000000 6 C 4.054057 2.404719 2.780237 1.388172 2.408615 7 C 4.570614 2.774068 2.402828 2.403841 1.390303 8 O 1.518621 2.731756 4.015854 3.019615 5.135702 9 Si 3.165705 4.000425 5.232062 3.936969 6.176269 10 H 2.689116 3.087436 4.119792 3.182710 4.993227 11 C 1.815950 2.962533 3.467215 4.028308 4.761804 12 C 1.819300 2.973893 3.388847 4.106092 4.699005 13 C 4.839598 5.174639 6.343593 4.697378 6.991941 14 C 5.995545 6.419571 7.649749 5.838472 8.281230 15 C 5.276270 5.230088 6.201544 4.691668 6.642650 16 C 7.232350 7.466712 8.629451 6.764074 9.113236 17 C 6.647345 6.467614 7.369403 5.797121 7.645718 18 C 7.515841 7.490223 8.508883 6.748542 8.832591 19 H 6.079887 6.722018 8.024668 6.201641 8.760597 20 H 4.746456 4.524467 5.346052 4.116014 5.751240 21 H 8.125622 8.427627 9.629438 7.694720 10.122467 22 H 7.175870 6.792969 7.531155 6.123566 7.651634 23 H 8.568618 8.461758 9.433472 7.667574 9.666430 24 H 2.358778 3.735055 4.361483 4.659226 5.636938 25 H 2.445219 2.964851 3.114571 4.051241 4.263653 26 C 2.644686 4.055384 4.372097 5.249494 5.730942 27 C 2.676149 3.834880 3.910724 5.137669 5.245946 28 H 5.653063 3.856552 3.382492 3.384439 2.145050 29 H 2.927591 2.157996 1.084966 3.398976 2.140273 30 H 2.872600 2.144582 3.392211 1.083050 3.865157 31 H 3.628734 4.854424 4.970714 6.081432 6.263057 32 H 2.974134 4.639708 5.186789 5.692640 6.564280 33 H 3.107145 3.787015 3.473566 5.168360 4.703848 34 H 2.396052 2.880230 2.988931 4.015302 4.168138 35 H 2.424888 3.542795 4.235042 4.334706 5.432457 36 H 4.922393 3.387425 2.141597 3.864297 1.082167 37 H 4.899331 3.384843 3.862422 2.142709 3.389961 38 H 3.626007 4.845151 4.891433 6.119915 6.188329 39 O 3.649893 4.936798 5.997135 5.251263 7.117161 40 O 3.972628 4.959917 6.308813 4.739345 7.263279 41 C 4.448566 5.911340 7.049789 6.177435 8.218784 42 C 4.224980 5.595552 6.870786 5.664916 7.985668 43 H 5.449432 6.807416 7.959832 6.957162 9.071874 44 H 4.658525 6.291851 7.323535 6.757132 8.580687 45 H 5.258524 6.593522 7.894651 6.565980 8.982532 46 H 3.700757 5.198955 6.424741 5.423294 7.602976 6 7 8 9 10 6 C 0.000000 7 C 1.387409 0.000000 8 O 4.403954 5.290471 0.000000 9 Si 5.130234 6.131516 2.063821 0.000000 10 H 4.257287 5.048581 2.324196 1.504355 0.000000 11 C 5.184717 5.485308 2.792388 4.712584 4.469495 12 C 5.241135 5.482324 2.817153 3.631215 2.889539 13 C 5.547301 6.642923 3.804452 1.915597 2.490657 14 C 6.650097 7.836062 4.769389 2.931134 3.840446 15 C 5.266297 6.224118 4.565296 2.871763 2.688537 16 C 7.377127 8.544002 6.076637 4.226817 4.907849 17 C 6.149926 7.084513 5.919502 4.189930 4.069031 18 C 7.158009 8.210133 6.567557 4.732593 5.003135 19 H 7.133928 8.364678 4.707606 3.050329 4.274220 20 H 4.634990 5.432125 4.338817 2.954416 2.201112 21 H 8.309274 9.518014 6.881719 5.077082 5.902827 22 H 6.276096 7.061248 6.629417 5.019559 4.624741 23 H 7.957978 8.976764 7.640027 5.815512 6.041186 24 H 5.872479 6.283855 2.772450 3.102452 2.669902 25 H 4.990108 5.075729 3.467611 3.940597 2.830233 26 C 6.425591 6.626691 3.567101 5.133995 4.908681 27 C 6.214802 6.258495 3.838395 4.994761 4.407484 28 H 2.143723 1.082487 6.338324 7.084289 5.989751 29 H 3.865182 3.384048 4.370453 5.659650 4.554750 30 H 2.150675 3.388506 2.557954 3.289623 2.916978 31 H 7.176021 7.252825 4.584487 6.213865 5.982986 32 H 6.971863 7.343161 3.447524 4.823921 4.892136 33 H 6.063220 5.870362 4.490939 5.736617 4.942457 34 H 4.954914 5.016845 3.593730 5.510500 5.053691 35 H 5.510916 5.975928 2.867944 4.885318 4.934173 36 H 3.389234 2.148398 6.105400 7.150602 5.904470 37 H 1.082186 2.146203 4.984748 5.484794 4.769188 38 H 7.199142 7.226959 4.607565 5.485365 4.964630 39 O 6.505097 7.335136 2.836673 1.674036 2.454194 40 O 5.955845 7.110907 2.488896 1.692114 3.136036 41 C 7.488044 8.408701 3.405562 2.555084 3.719581 42 C 6.979450 8.030950 2.880419 2.532767 3.909696 43 H 8.210696 9.181347 4.349831 3.104085 4.319358 44 H 8.106218 8.924040 3.855517 3.432202 4.391625 45 H 7.844769 8.959005 3.880829 3.468693 4.915562 46 H 6.781430 7.754665 2.502431 2.972529 4.115129 11 12 13 14 15 11 C 0.000000 12 C 2.707597 0.000000 13 C 6.506279 5.251944 0.000000 14 C 7.546449 6.483056 1.401369 0.000000 15 C 7.061267 5.522528 1.396411 2.385996 0.000000 16 C 8.846575 7.665445 2.435368 1.388750 2.764195 17 C 8.436447 6.871456 2.437697 2.770796 1.391221 18 C 9.244058 7.836897 2.819744 2.407911 2.403810 19 H 7.459418 6.654481 2.144686 1.083049 3.369271 20 H 6.561507 4.866748 2.145158 3.374441 1.086075 21 H 9.669843 8.600278 3.412975 2.147118 3.847768 22 H 8.988688 7.303281 3.414130 3.854201 2.150596 23 H 10.307656 8.868442 3.902983 3.390592 3.388155 24 H 3.327730 1.093405 4.745621 5.879434 5.162230 25 H 3.547754 1.088701 5.270405 6.595661 5.260143 26 C 1.534587 2.470216 7.005828 8.041188 7.576379 27 C 2.456929 1.537034 6.721323 7.895313 7.055406 28 H 6.525858 6.519121 7.420237 8.569988 6.880266 29 H 3.235468 3.077340 6.940660 8.267292 6.845378 30 H 4.224682 4.351996 3.972039 4.981627 4.190982 31 H 2.179436 3.440593 8.090932 9.111545 8.657334 32 H 2.162793 2.779289 6.731714 7.638858 7.461186 33 H 2.764253 2.169530 7.372041 8.618155 7.555303 34 H 1.092619 3.230687 7.200997 8.307620 7.609275 35 H 1.088931 3.608110 6.670311 7.563306 7.381873 36 H 5.420661 5.319402 7.967765 9.282153 7.542158 37 H 6.070566 6.153671 5.590780 6.544415 5.265494 38 H 3.429043 2.178697 7.173320 8.303810 7.511194 39 O 4.885571 3.418050 3.045731 3.803345 3.938218 40 O 5.114368 4.795868 2.661436 2.926254 3.970446 41 C 5.335344 4.420180 3.782554 4.099185 4.933307 42 C 4.986618 4.802665 3.807815 3.991169 5.110177 43 H 6.421653 5.356810 3.800039 3.804423 4.962218 44 H 5.234235 4.396575 4.815723 5.184348 5.892038 45 H 5.889802 5.877708 4.407423 4.249800 5.780362 46 H 4.128275 4.423918 4.548183 4.913041 5.761751 16 17 18 19 20 16 C 0.000000 17 C 2.400258 0.000000 18 C 1.390494 1.387488 0.000000 19 H 2.141900 3.853795 3.386564 0.000000 20 H 3.850205 2.140124 3.381786 4.272081 0.000000 21 H 1.083582 3.382693 2.146621 2.466518 4.933785 22 H 3.384162 1.083429 2.145590 4.937195 2.462558 23 H 2.150090 2.147663 1.083240 4.281429 4.277253 24 H 7.082247 6.500538 7.353279 5.987088 4.658385 25 H 7.653011 6.534312 7.630160 6.935289 4.448794 26 C 9.360264 8.965191 9.775545 7.925177 7.063291 27 C 9.123736 8.407088 9.353771 7.961070 6.399533 28 H 9.158997 7.589708 8.715990 9.154424 6.098308 29 H 9.302358 8.059101 9.213150 8.598405 5.962618 30 H 5.949656 5.301272 6.088927 5.263604 3.849615 31 H 10.438528 10.045465 10.863130 8.962729 8.122106 32 H 8.989776 8.842251 9.530407 7.408846 7.082075 33 H 9.799874 8.877500 9.918699 8.763859 6.789383 34 H 9.557536 8.955459 9.849501 8.300454 7.007845 35 H 8.891768 8.739057 9.419707 7.345106 7.014831 36 H 10.085359 8.501346 9.736207 9.788250 6.596351 37 H 7.126405 5.963811 6.867446 7.057602 4.784024 38 H 9.513309 8.830437 9.751939 8.351898 6.881220 39 O 5.053920 5.162492 5.630180 3.735675 3.980341 40 O 4.298879 5.074934 5.209171 2.457761 4.357510 41 C 5.378708 6.047496 6.236298 3.650639 5.180346 42 C 5.345651 6.234294 6.334059 3.344387 5.428342 43 H 4.939523 5.888541 5.879943 3.290245 5.385311 44 H 6.445746 7.036171 7.276746 4.722851 6.029600 45 H 5.505465 6.767401 6.652783 3.380894 6.242087 46 H 6.290098 6.980283 7.207022 4.330679 5.919342 21 22 23 24 25 21 H 0.000000 22 H 4.280209 0.000000 23 H 2.475134 2.475261 0.000000 24 H 7.968704 7.026607 8.391942 0.000000 25 H 8.649767 6.817415 8.611088 1.764800 0.000000 26 C 10.176539 9.517654 10.846602 2.910015 3.421680 27 C 10.023742 8.832698 10.391579 2.188611 2.217978 28 H 10.118571 7.447056 9.393348 7.322216 6.045440 29 H 10.306465 8.226234 10.159762 4.149900 2.824125 30 H 6.821811 5.786235 7.034513 4.678867 4.454396 31 H 11.242397 10.581073 11.934207 3.920968 4.293738 32 H 9.735164 9.487929 10.608636 2.797919 3.840238 33 H 10.743638 9.200268 10.933144 3.064474 2.442256 34 H 10.419698 9.413713 10.889979 4.068503 3.838165 35 H 9.633322 9.376857 10.485811 4.035051 4.503604 36 H 11.110531 8.419001 10.538458 6.314531 4.800475 37 H 7.999508 6.066647 7.582938 6.684269 5.915305 38 H 10.391140 9.251340 10.775130 2.432765 2.714534 39 O 5.797032 5.963224 6.674009 2.482963 3.875052 40 O 4.865775 6.051089 6.250005 4.241056 5.347286 41 C 5.903483 6.960762 7.249980 3.476209 5.074809 42 C 5.801623 7.209255 7.361135 4.103282 5.550187 43 H 5.332388 6.836851 6.821612 4.365795 5.902439 44 H 6.952445 7.905779 8.283175 3.424435 5.161276 45 H 5.762588 7.796832 7.617138 5.157672 6.638988 46 H 6.795004 7.903080 8.256615 3.876302 5.307293 26 27 28 29 30 26 C 0.000000 27 C 1.531770 0.000000 28 H 7.668673 7.272106 0.000000 29 H 3.835518 3.227671 4.274985 0.000000 30 H 5.440800 5.482351 4.283075 4.291482 0.000000 31 H 1.089265 2.187956 8.253194 4.301886 6.340926 32 H 1.093117 2.160766 8.410715 4.764003 5.686930 33 H 2.155218 1.092840 6.817749 2.577378 5.709804 34 H 2.175164 2.822358 5.994710 2.659581 4.446957 35 H 2.221507 3.432068 6.995459 4.164534 4.330375 36 H 6.253093 5.670082 2.472122 2.461000 4.947318 37 H 7.355493 7.203041 2.471813 4.947363 2.475377 38 H 2.186504 1.089291 8.222784 4.155483 6.419072 39 O 4.793868 4.571648 8.333746 6.143396 4.764380 40 O 5.631178 5.915580 8.054174 6.764681 3.848430 41 C 5.179736 5.303240 9.424824 7.175649 5.551588 42 C 5.201571 5.656236 9.034383 7.134833 4.886658 43 H 6.252612 6.296763 10.162222 8.127556 6.269124 44 H 4.796678 4.991016 9.971639 7.294116 6.233301 45 H 6.099111 6.661352 9.939618 8.181267 5.710063 46 H 4.370831 5.056426 8.788159 6.612555 4.741246 31 32 33 34 35 31 H 0.000000 32 H 1.762695 0.000000 33 H 2.464941 3.054426 0.000000 34 H 2.454745 3.063378 2.690520 0.000000 35 H 2.680239 2.472896 3.821362 1.769145 0.000000 36 H 6.656213 7.172635 4.953327 4.697047 6.155284 37 H 8.130743 7.825544 7.110213 5.900660 6.276938 38 H 2.604020 2.474083 1.759029 3.845062 4.309968 39 O 5.832350 4.249795 5.498435 5.816773 5.138810 40 O 6.630639 5.120555 6.740958 6.013082 4.920191 41 C 6.124760 4.392641 6.322558 6.372976 5.339641 42 C 6.119495 4.463628 6.609138 6.011901 4.717467 43 H 7.189859 5.451340 7.311916 7.450177 6.416500 44 H 5.636841 3.883742 6.065814 6.299754 5.254924 45 H 6.946861 5.288478 7.630733 6.918409 5.487997 46 H 5.219554 3.625673 5.990346 5.171748 3.747815 36 37 38 39 40 36 H 0.000000 37 H 4.283900 0.000000 38 H 6.543283 8.177105 0.000000 39 O 7.987983 6.997208 4.744747 0.000000 40 O 8.289807 6.161632 6.418037 2.473354 0.000000 41 C 9.119300 7.919979 5.408373 1.419575 2.348707 42 C 8.959973 7.312911 6.003364 2.371347 1.410180 43 H 9.983059 8.553788 6.326449 2.060843 2.800454 44 H 9.417747 8.636421 4.934774 2.060723 3.284745 45 H 9.974494 8.088029 6.966568 3.297469 2.053568 46 H 8.546538 7.211422 5.473412 2.833159 2.064887 41 42 43 44 45 41 C 0.000000 42 C 1.532403 0.000000 43 H 1.095322 2.172029 0.000000 44 H 1.092165 2.190943 1.775675 0.000000 45 H 2.183415 1.092167 2.399255 2.714617 0.000000 46 H 2.175682 1.095198 3.056112 2.414648 1.778273 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069492 0.1691753 0.1228729 Leave Link 202 at Mon Mar 12 09:45:05 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2317.8447236125 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035272535 Hartrees. Nuclear repulsion after empirical dispersion term = 2317.8411963590 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3701 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-09 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 262 GePol: Fraction of low-weight points (<1% of avg) = 7.08% GePol: Cavity surface area = 403.367 Ang**2 GePol: Cavity volume = 509.105 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085446382 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2317.8326517208 Hartrees. Leave Link 301 at Mon Mar 12 09:45:06 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= 61075 NPrTT= 188181 LenC2= 51765 LenP2D= 110348. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.94D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 09:45:09 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 09:45:09 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000068 -0.000171 0.000012 Rot= 1.000000 -0.000018 0.000047 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= -1555.74558965876 Leave Link 401 at Mon Mar 12 09:45:19 2018, MaxMem= 3087007744 cpu: 119.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 9.76D-15 for 3087 2491. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-09 for 2487 1856. Iteration 2 A*A^-1 deviation from unit magnitude is 1.35D-14 for 1855. Iteration 2 A*A^-1 deviation from orthogonality is 1.32D-14 for 2595 850. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 2641. Iteration 2 A^-1*A deviation from orthogonality is 8.54D-16 for 2001 128. E= -1556.36624454659 DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36624454659 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04 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= 0.706 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=2.07D-03 OVMax= 4.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.51D-05 CP: 1.00D+00 E= -1556.36644930593 Delta-E= -0.000204759340 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36644930593 IErMin= 2 ErrMin= 7.31D-05 ErrMax= 7.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01 0.989D+00 Coeff: 0.115D-01 0.989D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=8.06D-06 MaxDP=6.17D-04 DE=-2.05D-04 OVMax= 1.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.61D-06 CP: 1.00D+00 1.07D+00 E= -1556.36645623590 Delta-E= -0.000006929971 Rises=F Damp=F DIIS: error= 8.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36645623590 IErMin= 2 ErrMin= 7.31D-05 ErrMax= 8.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-01 0.561D+00 0.507D+00 Coeff: -0.685D-01 0.561D+00 0.507D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=4.44D-04 DE=-6.93D-06 OVMax= 5.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.23D-06 CP: 1.00D+00 1.13D+00 7.68D-01 E= -1556.36646628585 Delta-E= -0.000010049952 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36646628585 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.179D-01 0.120D+00 0.876D+00 Coeff: -0.144D-01 0.179D-01 0.120D+00 0.876D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.15D-04 DE=-1.00D-05 OVMax= 3.22D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.30D-07 CP: 1.00D+00 1.14D+00 8.68D-01 1.12D+00 E= -1556.36646667468 Delta-E= -0.000000388824 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36646667468 IErMin= 5 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 3.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-03-0.422D-01-0.207D-02 0.301D+00 0.742D+00 Coeff: 0.495D-03-0.422D-01-0.207D-02 0.301D+00 0.742D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=3.43D-05 DE=-3.89D-07 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.14D+00 8.87D-01 1.19D+00 1.03D+00 E= -1556.36646672318 Delta-E= -0.000000048504 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36646672318 IErMin= 6 ErrMin= 3.51D-06 ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.210D-01-0.170D-01 0.163D-01 0.351D+00 0.668D+00 Coeff: 0.198D-02-0.210D-01-0.170D-01 0.163D-01 0.351D+00 0.668D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=2.15D-05 DE=-4.85D-08 OVMax= 4.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.14D+00 8.96D-01 1.21D+00 1.13D+00 CP: 9.68D-01 E= -1556.36646673347 Delta-E= -0.000000010288 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36646673347 IErMin= 7 ErrMin= 9.68D-07 ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-10 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-03-0.222D-02-0.550D-02-0.273D-01 0.439D-01 0.237D+00 Coeff-Com: 0.754D+00 Coeff: 0.568D-03-0.222D-02-0.550D-02-0.273D-01 0.439D-01 0.237D+00 Coeff: 0.754D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=5.81D-06 DE=-1.03D-08 OVMax= 1.62D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.73D-08 CP: 1.00D+00 1.14D+00 8.97D-01 1.22D+00 1.16D+00 CP: 1.05D+00 1.01D+00 E= -1556.36646673448 Delta-E= -0.000000001013 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36646673448 IErMin= 8 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-11 BMatP= 6.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-04 0.223D-02 0.184D-03-0.146D-01-0.329D-01 0.169D-02 Coeff-Com: 0.299D+00 0.744D+00 Coeff: -0.427D-04 0.223D-02 0.184D-03-0.146D-01-0.329D-01 0.169D-02 Coeff: 0.299D+00 0.744D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=2.26D-06 DE=-1.01D-09 OVMax= 5.74D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.14D+00 8.98D-01 1.22D+00 1.17D+00 CP: 1.07D+00 1.11D+00 1.06D+00 E= -1556.36646673450 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36646673450 IErMin= 9 ErrMin= 6.85D-08 ErrMax= 6.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-12 BMatP= 8.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04 0.100D-02 0.504D-03-0.346D-02-0.160D-01-0.173D-01 Coeff-Com: 0.541D-01 0.271D+00 0.711D+00 Coeff: -0.567D-04 0.100D-02 0.504D-03-0.346D-02-0.160D-01-0.173D-01 Coeff: 0.541D-01 0.271D+00 0.711D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=5.09D-07 DE=-1.55D-11 OVMax= 1.46D-06 Error on total polarization charges = 0.01673 SCF Done: E(RM062X) = -1556.36646673 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0037 KE= 1.550666638328D+03 PE=-8.294157014911D+03 EE= 2.869291258127D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.36 (included in total energy above) Leave Link 502 at Mon Mar 12 10:07:08 2018, MaxMem= 3087007744 cpu: 15632.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 10:07:08 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.50532386D+02 Leave Link 801 at Mon Mar 12 10:07:08 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 10:07:09 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 Mon Mar 12 10:07:09 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 10:07:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 10:07:09 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= 61075 NPrTT= 188181 LenC2= 51765 LenP2D= 110348. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 287 Leave Link 701 at Mon Mar 12 10:07:35 2018, MaxMem= 3087007744 cpu: 307.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 10:07:35 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 Mon Mar 12 10:13:14 2018, MaxMem= 3087007744 cpu: 4063.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.69424365D+00 9.35583110D-01 1.16088103D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001079794 0.000295856 -0.000756845 2 6 -0.000226073 0.000062489 -0.000117291 3 6 -0.000094716 -0.000029012 -0.000010421 4 6 -0.000186997 0.000126465 -0.000111558 5 6 0.000039532 -0.000033573 0.000076464 6 6 -0.000026919 0.000116382 -0.000016824 7 6 0.000070637 0.000038410 0.000069529 8 8 -0.001032813 0.000550738 -0.000748836 9 14 0.001444535 0.000061423 0.000123502 10 1 -0.000034747 -0.000126428 -0.000059085 11 6 -0.000816325 -0.000231385 0.000159566 12 6 -0.000080458 0.000003172 -0.000140215 13 6 0.000508975 0.000275806 0.000403689 14 6 0.000493087 0.000160186 0.000347176 15 6 0.000354565 0.000128821 0.000245780 16 6 0.000456363 -0.000057140 0.000152149 17 6 0.000327678 -0.000055637 0.000100431 18 6 0.000346897 -0.000153689 0.000043235 19 1 0.000045539 0.000019784 0.000034421 20 1 0.000024494 0.000011457 0.000016422 21 1 0.000043425 -0.000014416 0.000007514 22 1 0.000023847 -0.000014010 0.000001060 23 1 0.000033455 -0.000029468 -0.000006632 24 1 0.000000104 -0.000002376 -0.000017317 25 1 -0.000002659 -0.000004284 -0.000013518 26 6 -0.000433505 -0.000067938 0.000164097 27 6 -0.000084018 0.000075663 0.000191017 28 1 0.000014348 0.000000645 0.000010379 29 1 -0.000010543 -0.000006334 -0.000000445 30 1 -0.000021394 0.000021273 -0.000017868 31 1 -0.000050977 0.000001307 0.000033439 32 1 -0.000023230 -0.000000881 -0.000008668 33 1 -0.000012077 0.000002386 0.000033890 34 1 -0.000086674 -0.000037020 0.000042975 35 1 -0.000088899 -0.000024094 -0.000025106 36 1 0.000008105 -0.000008879 0.000012421 37 1 0.000000787 0.000013583 -0.000001738 38 1 0.000008272 0.000015015 0.000020351 39 8 0.000228989 -0.000263759 0.000048066 40 8 0.000096047 -0.000334563 -0.000097730 41 6 -0.000077127 -0.000176447 -0.000082022 42 6 -0.000062728 -0.000241033 -0.000075288 43 1 -0.000007600 0.000006735 -0.000006936 44 1 -0.000023800 -0.000022542 -0.000008803 45 1 -0.000004329 -0.000022931 -0.000005792 46 1 -0.000001277 -0.000029757 -0.000008631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444535 RMS 0.000256782 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 10:13:14 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 5 Step number 1 out of a maximum of 500 Point Number: 5 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.954974 -0.119217 0.393192 2 6 1.903518 1.670545 0.542822 3 6 2.927943 2.459136 0.020566 4 6 0.817242 2.267300 1.173975 5 6 2.860882 3.838756 0.127871 6 6 0.755120 3.649885 1.281786 7 6 1.773709 4.433169 0.758482 8 8 0.681276 -0.740121 0.939436 9 14 -1.055058 -0.928716 -0.160078 10 1 -0.375853 0.182101 -0.913635 11 6 3.464312 -0.769182 1.165927 12 6 2.375156 -0.609124 -1.307775 13 6 -2.799905 -0.216436 -0.503127 14 6 -3.982370 -0.821165 -0.056010 15 6 -2.931554 0.919643 -1.304350 16 6 -5.230901 -0.319976 -0.400401 17 6 -4.175935 1.435856 -1.651535 18 6 -5.330730 0.813728 -1.199289 19 1 -3.913531 -1.697890 0.576137 20 1 -2.035971 1.415156 -1.667609 21 1 -6.129425 -0.809803 -0.044207 22 1 -4.244516 2.321475 -2.271853 23 1 -6.303475 1.209042 -1.465566 24 1 1.670377 -1.404907 -1.563806 25 1 2.231427 0.206520 -2.014413 26 6 3.999268 -1.777970 0.140682 27 6 3.817685 -1.135128 -1.237760 28 1 1.722126 5.511364 0.839810 29 1 3.776913 2.001107 -0.476034 30 1 0.024288 1.648689 1.575898 31 1 5.040001 -2.029098 0.341454 32 1 3.417151 -2.701561 0.195689 33 1 4.523300 -0.307585 -1.345361 34 1 4.167239 0.057058 1.296448 35 1 3.243987 -1.190531 2.145565 36 1 3.653653 4.451289 -0.281276 37 1 -0.091477 4.113649 1.770991 38 1 4.015171 -1.839457 -2.044899 39 8 -0.611878 -2.255021 -1.080352 40 8 -1.535181 -1.847003 1.177637 41 6 -0.868863 -3.466872 -0.387121 42 6 -0.932976 -3.120012 1.104132 43 1 -1.824699 -3.882580 -0.723717 44 1 -0.079497 -4.188801 -0.607445 45 1 -1.535234 -3.843671 1.657695 46 1 0.072027 -3.092169 1.538474 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 1.34535 # 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 Mon Mar 12 10:13:15 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 1.948350 -0.117313 0.388649 2 6 0 1.900013 1.671624 0.540840 3 6 0 2.926426 2.458775 0.020338 4 6 0 0.814313 2.269318 1.172086 5 6 0 2.861525 3.838347 0.129058 6 6 0 0.754663 3.651827 1.281494 7 6 0 1.774886 4.433859 0.759557 8 8 0 0.668724 -0.733773 0.930797 9 14 0 -1.045469 -0.928921 -0.158907 10 1 0 -0.372858 0.173674 -0.934631 11 6 0 3.451663 -0.772809 1.168276 12 6 0 2.373714 -0.608998 -1.310011 13 6 0 -2.792181 -0.212377 -0.496689 14 6 0 -3.974508 -0.818545 -0.050466 15 6 0 -2.925762 0.921732 -1.300453 16 6 0 -5.223737 -0.320858 -0.397852 17 6 0 -4.170809 1.435081 -1.649927 18 6 0 -5.325108 0.811397 -1.198569 19 1 0 -3.904761 -1.694290 0.582850 20 1 0 -2.030808 1.417619 -1.664725 21 1 0 -6.121625 -0.812586 -0.042612 22 1 0 -4.240172 2.319425 -2.272007 23 1 0 -6.298304 1.204007 -1.467220 24 1 0 1.670175 -1.405565 -1.567146 25 1 0 2.231122 0.205813 -2.017788 26 6 0 3.992290 -1.778982 0.143282 27 6 0 3.816281 -1.134055 -1.234867 28 1 0 1.725017 5.512053 0.841890 29 1 0 3.774943 1.999776 -0.476093 30 1 0 0.019706 1.652004 1.572659 31 1 0 5.032371 -2.029111 0.348514 32 1 0 3.411034 -2.703322 0.194023 33 1 0 4.521992 -0.306129 -1.338698 34 1 0 4.154090 0.052857 1.305173 35 1 0 3.225651 -1.196583 2.145565 36 1 0 3.655542 4.450000 -0.278960 37 1 0 -0.091437 4.116482 1.770682 38 1 0 4.017021 -1.837207 -2.042206 39 8 0 -0.609226 -2.258293 -1.079954 40 8 0 -1.534109 -1.850935 1.176363 41 6 0 -0.870112 -3.469799 -0.388424 42 6 0 -0.933767 -3.123920 1.102906 43 1 0 -1.827325 -3.882186 -0.725397 44 1 0 -0.083149 -4.194297 -0.609280 45 1 0 -1.536039 -3.847731 1.656443 46 1 0 0.071787 -3.098144 1.536958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796049 0.000000 3 C 2.780021 1.394293 0.000000 4 C 2.756051 1.390847 2.413181 0.000000 5 C 4.067987 2.405984 1.385370 2.782236 0.000000 6 C 4.053205 2.404495 2.780368 1.388113 2.408686 7 C 4.569554 2.773704 2.402800 2.403772 1.390305 8 O 1.520326 2.730215 4.014788 3.016285 5.133755 9 Si 3.149838 3.991033 5.223463 3.931802 6.170443 10 H 2.687704 3.096258 4.125400 3.199899 5.002249 11 C 1.815886 2.962523 3.469405 4.026185 4.763507 12 C 1.818828 2.975110 3.389181 4.108191 4.699761 13 C 4.823432 5.161648 6.332838 4.685127 6.983145 14 C 5.980368 6.407853 7.639943 5.827722 8.273465 15 C 5.262096 5.219273 6.193150 4.681624 6.636478 16 C 7.217953 7.456470 8.621276 6.755129 9.107583 17 C 6.633991 6.458351 7.362641 5.788882 7.641610 18 C 7.502330 7.481170 8.502200 6.740774 8.828702 19 H 6.064939 6.710182 8.014330 6.190884 8.752064 20 H 4.733504 4.514464 5.338315 4.107019 5.745650 21 H 8.111344 8.417743 9.621486 7.686408 10.117195 22 H 7.163420 6.784809 7.525582 6.116544 7.648943 23 H 8.555550 8.453601 9.427774 7.660950 9.663867 24 H 2.358413 3.737047 4.362499 4.662688 5.638708 25 H 2.444446 2.967291 3.116607 4.054713 4.266340 26 C 2.645569 4.054917 4.371472 5.248495 5.730027 27 C 2.675581 3.833674 3.908428 5.136943 5.243723 28 H 5.651996 3.856183 3.382431 3.384338 2.145011 29 H 2.926822 2.158055 1.084944 3.399188 2.140300 30 H 2.872634 2.144898 3.392580 1.083021 3.865231 31 H 3.628742 4.852226 4.968282 6.078386 6.260016 32 H 2.977376 4.641511 5.187703 5.694446 6.565030 33 H 3.105320 3.784038 3.469511 5.165641 4.699802 34 H 2.394632 2.878450 2.991054 4.010552 4.169402 35 H 2.425505 3.543878 4.238841 4.332976 5.435937 36 H 4.921438 3.387230 2.141533 3.864388 1.082156 37 H 4.898547 3.384629 3.862538 2.142596 3.390026 38 H 3.625810 4.844146 4.888655 6.119850 6.185586 39 O 3.644419 4.936345 5.996850 5.253324 7.118767 40 O 3.969063 4.960394 6.309229 4.742530 7.265423 41 C 4.448229 5.913659 7.051864 6.181420 8.222038 42 C 4.225690 5.598524 6.873102 5.669884 7.989104 43 H 5.447118 6.807438 7.960029 6.958426 9.073149 44 H 4.663116 6.297995 7.329211 6.764393 8.587177 45 H 5.259685 6.596537 7.896990 6.570924 8.985948 46 H 3.704788 5.204358 6.428721 5.430849 7.607872 6 7 8 9 10 6 C 0.000000 7 C 1.387388 0.000000 8 O 4.400439 5.287470 0.000000 9 Si 5.128204 6.128408 2.040587 0.000000 10 H 4.275518 5.062830 2.321245 1.506609 0.000000 11 C 5.183052 5.485255 2.793325 4.691479 4.465983 12 C 5.243267 5.483804 2.818471 3.621906 2.880476 13 C 5.538420 6.635040 3.779873 1.917951 2.488765 14 C 6.642545 7.829394 4.746543 2.933123 3.839027 15 C 5.259790 6.218904 4.543073 2.874639 2.685282 16 C 7.371817 8.539768 6.054495 4.229038 4.905479 17 C 6.145524 7.081636 5.897894 4.192780 4.065370 18 C 7.154185 8.207704 6.545821 4.735495 5.000113 19 H 7.125960 8.357262 4.686196 3.051483 4.273918 20 H 4.629334 5.427536 4.318877 2.957133 2.197552 21 H 8.304672 9.514386 6.860218 5.078821 5.900571 22 H 6.273040 7.059896 6.608876 5.022258 4.620491 23 H 7.955601 8.975905 7.618725 5.818363 6.037893 24 H 5.876234 6.286762 2.773793 3.095973 2.658582 25 H 4.994017 5.079190 3.466709 3.934350 2.820457 26 C 6.424285 6.625410 3.571936 5.117903 4.901966 27 C 6.213714 6.256731 3.841541 4.983611 4.398770 28 H 2.143660 1.082483 6.335140 7.082608 6.004614 29 H 3.865291 3.384054 4.370380 5.649270 4.555124 30 H 2.150402 3.388289 2.554436 3.285436 2.937017 31 H 7.172328 7.249148 4.588939 6.197421 5.976221 32 H 6.973293 7.344124 3.455752 4.809727 4.885571 33 H 6.059999 5.866579 4.492345 5.725068 4.934880 34 H 4.950682 5.015126 3.592592 5.490249 5.052185 35 H 5.509944 5.977258 2.868401 4.860524 4.930971 36 H 3.389277 2.148405 6.103777 7.144698 5.911419 37 H 1.082171 2.146221 4.980786 5.485398 4.789953 38 H 7.198573 7.225186 4.611660 5.477281 4.953928 39 O 6.508928 7.338439 2.828505 1.675071 2.447745 40 O 5.960698 7.114900 2.482102 1.694645 3.147037 41 C 7.493069 8.413185 3.405026 2.557242 3.717594 42 C 6.985230 8.035839 2.882777 2.534298 3.916670 43 H 8.213137 9.183551 4.345773 3.107086 4.313845 44 H 8.114099 8.931465 3.861654 3.433886 4.389642 45 H 7.850558 8.963891 3.883848 3.472118 4.923246 46 H 6.789233 7.761183 2.512770 2.971489 4.124470 11 12 13 14 15 11 C 0.000000 12 C 2.707529 0.000000 13 C 6.486276 5.244547 0.000000 14 C 7.525652 6.475360 1.401589 0.000000 15 C 7.045399 5.516129 1.396454 2.385561 0.000000 16 C 8.827206 7.657436 2.435980 1.388864 2.763948 17 C 8.421349 6.864735 2.438174 2.770495 1.391330 18 C 9.227316 7.829546 2.820721 2.408105 2.404041 19 H 7.436990 6.646806 2.144599 1.082997 3.368804 20 H 6.548386 4.861359 2.144967 3.374053 1.086067 21 H 9.649646 8.591772 3.413449 2.147140 3.847540 22 H 8.975621 7.296889 3.414448 3.853918 2.150613 23 H 10.291525 8.860903 3.903969 3.390861 3.388440 24 H 3.325149 1.093437 4.741540 5.874297 5.158496 25 H 3.549427 1.088668 5.265188 6.590107 5.255527 26 C 1.534690 2.469962 6.992343 8.026820 7.565558 27 C 2.457345 1.536987 6.713134 7.886618 7.048809 28 H 6.525896 6.520640 7.413903 8.564891 6.876803 29 H 3.239705 3.076453 6.929730 8.257002 6.836754 30 H 4.221560 4.354683 3.957881 4.969094 4.178978 31 H 2.179207 3.440331 8.077035 9.096621 8.646297 32 H 2.162800 2.779270 6.720250 7.626164 7.451809 33 H 2.765559 2.169712 7.363077 8.608869 7.548388 34 H 1.092643 3.232178 7.181068 8.286809 7.593981 35 H 1.088926 3.607223 6.645635 7.537092 7.362214 36 H 5.423448 5.319737 7.959792 9.275098 7.536955 37 H 6.068082 6.156119 5.583369 6.538296 5.260390 38 H 3.429252 2.178318 7.168956 8.298749 7.507609 39 O 4.873605 3.416290 3.048157 3.802346 3.940498 40 O 5.101014 4.795367 2.658331 2.920014 3.969761 41 C 5.326801 4.422208 3.783764 4.096417 4.933867 42 C 4.976344 4.804835 3.806507 3.986367 5.109940 43 H 6.412639 5.357636 3.801415 3.801555 4.961339 44 H 5.230792 4.402451 4.817387 5.181760 5.893380 45 H 5.879678 5.880086 4.407910 4.246838 5.781206 46 H 4.119061 4.427183 4.545953 4.908054 5.761564 16 17 18 19 20 16 C 0.000000 17 C 2.399931 0.000000 18 C 1.390477 1.387483 0.000000 19 H 2.141912 3.853444 3.386636 0.000000 20 H 3.849944 2.140124 3.381896 4.271683 0.000000 21 H 1.083603 3.382477 2.146624 2.466392 4.933544 22 H 3.383926 1.083448 2.145578 4.936863 2.462384 23 H 2.150223 2.147792 1.083249 4.281584 4.277401 24 H 7.076006 6.495631 7.347432 5.982120 4.655874 25 H 7.646993 6.529253 7.624596 6.929847 4.444904 26 C 9.346341 8.954439 9.763428 7.909729 7.054421 27 C 9.115032 8.400378 9.346180 7.951883 6.394080 28 H 9.156691 7.588914 8.715727 9.148381 6.095386 29 H 9.293423 8.051817 9.205712 8.587511 5.954704 30 H 5.938753 5.290797 6.078928 5.251557 3.839296 31 H 10.424151 10.034586 10.850774 8.946471 8.113049 32 H 8.976954 8.832376 9.519072 7.395282 7.074655 33 H 9.791049 8.870934 9.911300 8.753828 6.783568 34 H 9.538532 8.941315 9.833580 8.277642 6.995415 35 H 8.867244 8.720037 9.398441 7.316596 6.998766 36 H 10.080516 8.498297 9.733302 9.780245 6.591680 37 H 7.122712 5.960852 6.865228 7.051061 4.779858 38 H 9.507619 8.826229 9.746907 8.346615 6.878417 39 O 5.051002 5.162437 5.628197 3.734108 3.984367 40 O 4.293325 5.073264 5.205764 2.448834 4.359121 41 C 5.373078 6.045150 6.231529 3.647589 5.182955 42 C 5.339782 6.232257 6.329880 3.337830 5.430365 43 H 4.932135 5.883876 5.872656 3.288486 5.386249 44 H 6.440021 7.034330 7.272025 4.719738 6.033319 45 H 5.500734 6.766254 6.649482 3.376501 6.244907 46 H 6.284853 6.978968 7.203756 4.323664 5.921469 21 22 23 24 25 21 H 0.000000 22 H 4.280136 0.000000 23 H 2.475352 2.475429 0.000000 24 H 7.961657 7.021723 8.385494 0.000000 25 H 8.643312 6.812461 8.605267 1.764732 0.000000 26 C 10.161681 9.508101 10.834586 2.908130 3.422185 27 C 10.014329 8.826586 10.383899 2.188583 2.218319 28 H 10.116975 7.448000 9.394942 7.325292 6.048974 29 H 10.297541 8.220070 10.153122 4.149312 2.824626 30 H 6.811700 5.776977 7.025583 4.683070 4.457930 31 H 11.226956 10.571516 11.922002 3.919556 4.294330 32 H 9.721238 9.478937 10.597084 2.795796 3.840230 33 H 10.734194 9.194570 10.925925 3.064932 2.443631 34 H 10.399800 9.401978 10.874919 4.067806 3.842301 35 H 9.607661 9.360329 10.465217 4.030806 4.504366 36 H 11.106019 8.417474 10.536958 6.315753 4.802667 37 H 7.996682 6.065043 7.582330 6.688601 5.919470 38 H 10.384622 9.247251 10.769658 2.433040 2.713663 39 O 5.792468 5.963243 6.671064 2.481970 3.875427 40 O 4.858948 6.050284 6.246500 4.241773 5.348811 41 C 5.895656 6.958470 7.243862 3.479010 5.077658 42 C 5.793820 7.207799 7.356273 4.106390 5.553592 43 H 5.322561 6.831824 6.812438 4.367460 5.903644 44 H 6.944082 7.904054 8.276829 3.430551 5.167274 45 H 5.755562 7.796080 7.612916 5.160960 6.642492 46 H 6.788017 7.902611 8.252979 3.880094 5.311787 26 27 28 29 30 26 C 0.000000 27 C 1.531733 0.000000 28 H 7.667318 7.270286 0.000000 29 H 3.835346 3.224646 4.274970 0.000000 30 H 5.440239 5.482545 4.282766 4.291868 0.000000 31 H 1.089244 2.187943 8.249313 4.300353 6.338450 32 H 1.093087 2.160683 8.411586 4.764517 5.689517 33 H 2.155492 1.092827 6.813904 2.572813 5.707965 34 H 2.175271 2.823948 5.993150 2.665925 4.440940 35 H 2.221724 3.432211 6.996947 4.170314 4.326748 36 H 6.252352 5.667563 2.472082 2.461040 4.947380 37 H 7.354030 7.202203 2.471796 4.947458 2.474918 38 H 2.186404 1.089273 8.220883 4.151356 6.420309 39 O 4.785394 4.568700 8.337893 6.141396 4.766795 40 O 5.622590 5.912243 8.058993 6.763477 3.852529 41 C 5.175377 5.304191 9.429848 7.176383 5.556122 42 C 5.195746 5.655767 9.039762 7.135647 4.892773 43 H 6.248679 6.297783 10.165001 8.126810 6.270554 44 H 4.796801 4.996198 9.979408 7.298572 6.241047 45 H 6.093586 6.661158 9.945025 8.182150 5.716157 46 H 4.364958 5.055877 8.794986 6.614720 4.750568 31 32 33 34 35 31 H 0.000000 32 H 1.762714 0.000000 33 H 2.464921 3.054504 0.000000 34 H 2.453806 3.063219 2.693377 0.000000 35 H 2.680808 2.472478 3.822760 1.768999 0.000000 36 H 6.653440 7.173111 4.949196 4.700308 6.160116 37 H 8.126764 7.827061 7.107142 5.895274 6.274733 38 H 2.604477 2.473478 1.759011 3.846567 4.309767 39 O 5.824145 4.240703 5.496117 5.806843 5.122254 40 O 6.620856 5.113315 6.737085 5.999719 4.901311 41 C 6.120291 4.388045 6.323498 6.365531 5.325776 42 C 6.112489 4.458729 6.608078 6.001593 4.701332 43 H 7.186278 5.447518 7.312876 7.442117 6.402144 44 H 5.636838 3.882990 6.071015 6.297431 5.246295 45 H 6.939889 5.284115 7.629780 6.907644 5.471884 46 H 5.211777 3.620763 5.989079 5.162143 3.732719 36 37 38 39 40 36 H 0.000000 37 H 4.283937 0.000000 38 H 6.539777 8.177039 0.000000 39 O 7.989433 7.002285 4.743987 0.000000 40 O 8.291696 6.168030 6.416730 2.472309 0.000000 41 C 9.122321 7.925891 5.411509 1.419162 2.347375 42 C 8.963012 7.319759 6.004804 2.370551 1.409360 43 H 9.984310 8.557009 6.330269 2.060704 2.797971 44 H 9.423948 8.644844 4.941715 2.060680 3.284074 45 H 9.977506 8.094975 6.968406 3.297447 2.053697 46 H 8.550750 7.220256 5.474052 2.831494 2.065057 41 42 43 44 45 41 C 0.000000 42 C 1.532237 0.000000 43 H 1.095386 2.171659 0.000000 44 H 1.092238 2.191081 1.775681 0.000000 45 H 2.183522 1.092261 2.399832 2.713760 0.000000 46 H 2.175408 1.095539 3.056076 2.414931 1.777994 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069067 0.1696491 0.1230917 Leave Link 202 at Mon Mar 12 10:13:15 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2319.2022272435 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035295400 Hartrees. Nuclear repulsion after empirical dispersion term = 2319.1986977035 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3701 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.91D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 261 GePol: Fraction of low-weight points (<1% of avg) = 7.05% GePol: Cavity surface area = 403.181 Ang**2 GePol: Cavity volume = 508.786 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085387053 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2319.1901589982 Hartrees. Leave Link 301 at Mon Mar 12 10:13:16 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= 61075 NPrTT= 188181 LenC2= 51777 LenP2D= 110401. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.93D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 10:13:19 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 10:13:20 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000069 -0.000176 0.000017 Rot= 1.000000 -0.000014 0.000044 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= -1555.74566627031 Leave Link 401 at Mon Mar 12 10:13:30 2018, MaxMem= 3087007744 cpu: 117.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 7.93D-15 for 2145 661. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1973. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-08 for 2108 2097. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1940. Iteration 2 A*A^-1 deviation from orthogonality is 1.27D-14 for 2265 613. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 1844. Iteration 2 A^-1*A deviation from orthogonality is 7.85D-16 for 1805 1767. E= -1556.36646583448 DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36646583448 IErMin= 1 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.40D-04 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= 0.705 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=2.20D-03 OVMax= 4.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.45D-05 CP: 1.00D+00 E= -1556.36666311852 Delta-E= -0.000197284042 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36666311852 IErMin= 2 ErrMin= 6.93D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-01 0.987D+00 Coeff: 0.128D-01 0.987D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=7.89D-06 MaxDP=6.05D-04 DE=-1.97D-04 OVMax= 1.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.49D-06 CP: 1.00D+00 1.07D+00 E= -1556.36666980565 Delta-E= -0.000006687125 Rises=F Damp=F DIIS: error= 8.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36666980565 IErMin= 2 ErrMin= 6.93D-05 ErrMax= 8.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-01 0.560D+00 0.508D+00 Coeff: -0.679D-01 0.560D+00 0.508D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=4.24D-04 DE=-6.69D-06 OVMax= 5.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.16D-06 CP: 1.00D+00 1.12D+00 7.65D-01 E= -1556.36667945209 Delta-E= -0.000009646439 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36667945209 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.177D-01 0.120D+00 0.877D+00 Coeff: -0.143D-01 0.177D-01 0.120D+00 0.877D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.17D-04 DE=-9.65D-06 OVMax= 2.96D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.09D-07 CP: 1.00D+00 1.13D+00 8.64D-01 1.12D+00 E= -1556.36667982798 Delta-E= -0.000000375891 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36667982798 IErMin= 5 ErrMin= 4.82D-06 ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-03-0.423D-01-0.302D-02 0.295D+00 0.750D+00 Coeff: 0.571D-03-0.423D-01-0.302D-02 0.295D+00 0.750D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=3.69D-05 DE=-3.76D-07 OVMax= 9.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.13D+00 8.82D-01 1.19D+00 1.04D+00 E= -1556.36667987391 Delta-E= -0.000000045930 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36667987391 IErMin= 6 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.209D-01-0.170D-01 0.162D-01 0.354D+00 0.666D+00 Coeff: 0.196D-02-0.209D-01-0.170D-01 0.162D-01 0.354D+00 0.666D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=2.06D-05 DE=-4.59D-08 OVMax= 3.80D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.13D+00 8.92D-01 1.21D+00 1.13D+00 CP: 9.76D-01 E= -1556.36667988379 Delta-E= -0.000000009886 Rises=F Damp=F DIIS: error= 9.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36667988379 IErMin= 7 ErrMin= 9.78D-07 ErrMax= 9.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 8.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.219D-02-0.554D-02-0.272D-01 0.438D-01 0.239D+00 Coeff-Com: 0.752D+00 Coeff: 0.565D-03-0.219D-02-0.554D-02-0.272D-01 0.438D-01 0.239D+00 Coeff: 0.752D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=5.64D-06 DE=-9.89D-09 OVMax= 1.54D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 1.13D+00 8.92D-01 1.22D+00 1.16D+00 CP: 1.06D+00 9.99D-01 E= -1556.36667988456 Delta-E= -0.000000000769 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36667988456 IErMin= 8 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 6.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-04 0.225D-02 0.201D-03-0.145D-01-0.337D-01 0.168D-02 Coeff-Com: 0.296D+00 0.748D+00 Coeff: -0.449D-04 0.225D-02 0.201D-03-0.145D-01-0.337D-01 0.168D-02 Coeff: 0.296D+00 0.748D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.37D-06 DE=-7.69D-10 OVMax= 5.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.13D+00 8.93D-01 1.22D+00 1.18D+00 CP: 1.09D+00 1.11D+00 1.06D+00 E= -1556.36667988451 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36667988456 IErMin= 9 ErrMin= 6.38D-08 ErrMax= 6.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-12 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-04 0.999D-03 0.507D-03-0.340D-02-0.161D-01-0.172D-01 Coeff-Com: 0.534D-01 0.269D+00 0.712D+00 Coeff: -0.566D-04 0.999D-03 0.507D-03-0.340D-02-0.161D-01-0.172D-01 Coeff: 0.534D-01 0.269D+00 0.712D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=5.62D-09 MaxDP=5.22D-07 DE= 4.96D-11 OVMax= 1.36D-06 Error on total polarization charges = 0.01674 SCF Done: E(RM062X) = -1556.36667988 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0037 KE= 1.550662605828D+03 PE=-8.296841989769D+03 EE= 2.870622545058D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.36 (included in total energy above) Leave Link 502 at Mon Mar 12 10:35:21 2018, MaxMem= 3087007744 cpu: 15664.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 10:35:22 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.51617364D+02 Leave Link 801 at Mon Mar 12 10:35:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 10:35:22 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 Mon Mar 12 10:35:22 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 10:35:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 10:35:23 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= 61075 NPrTT= 188181 LenC2= 51777 LenP2D= 110401. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 289 Leave Link 701 at Mon Mar 12 10:35:48 2018, MaxMem= 3087007744 cpu: 308.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 10:35:49 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 Mon Mar 12 10:41:29 2018, MaxMem= 3087007744 cpu: 4082.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.76919370D+00 9.57991424D-01 1.42024230D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001189756 0.000358363 -0.000831404 2 6 -0.000254028 0.000082158 -0.000142574 3 6 -0.000107947 -0.000022187 -0.000019098 4 6 -0.000212652 0.000152437 -0.000136155 5 6 0.000047126 -0.000028468 0.000083801 6 6 -0.000030444 0.000141120 -0.000025144 7 6 0.000082922 0.000052356 0.000077936 8 8 -0.001124135 0.000623056 -0.000782529 9 14 0.001531622 0.000000396 0.000093724 10 1 -0.000029421 -0.000127251 -0.000070793 11 6 -0.000907129 -0.000245788 0.000177673 12 6 -0.000100442 0.000003137 -0.000152710 13 6 0.000571670 0.000305413 0.000449086 14 6 0.000556302 0.000187806 0.000397910 15 6 0.000405891 0.000151655 0.000277225 16 6 0.000516710 -0.000053850 0.000183993 17 6 0.000374945 -0.000052865 0.000119256 18 6 0.000399556 -0.000165321 0.000056855 19 1 0.000051261 0.000023009 0.000038809 20 1 0.000028946 0.000012500 0.000018749 21 1 0.000048131 -0.000014920 0.000009884 22 1 0.000026942 -0.000014573 0.000001565 23 1 0.000037721 -0.000032126 -0.000006978 24 1 -0.000000908 -0.000002887 -0.000018419 25 1 -0.000002675 -0.000005424 -0.000015519 26 6 -0.000501528 -0.000077401 0.000188023 27 6 -0.000105659 0.000077211 0.000217041 28 1 0.000016652 0.000001345 0.000012135 29 1 -0.000012267 -0.000005757 -0.000001353 30 1 -0.000023953 0.000023764 -0.000020764 31 1 -0.000056394 -0.000000479 0.000037633 32 1 -0.000029992 -0.000002612 -0.000009159 33 1 -0.000013826 0.000002316 0.000038619 34 1 -0.000092304 -0.000038875 0.000047940 35 1 -0.000099866 -0.000024964 -0.000026664 36 1 0.000009451 -0.000009137 0.000014160 37 1 0.000000872 0.000016158 -0.000002415 38 1 0.000008314 0.000015535 0.000022478 39 8 0.000252061 -0.000325913 0.000042767 40 8 0.000112841 -0.000390986 -0.000123881 41 6 -0.000086072 -0.000220769 -0.000095471 42 6 -0.000059994 -0.000284909 -0.000090701 43 1 -0.000009097 0.000004937 -0.000007924 44 1 -0.000025674 -0.000027194 -0.000010143 45 1 -0.000004056 -0.000025738 -0.000006443 46 1 0.000000284 -0.000034280 -0.000011022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531622 RMS 0.000282620 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 10:41:29 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 6 Step number 1 out of a maximum of 500 Point Number: 6 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.948350 -0.117313 0.388649 2 6 1.900013 1.671624 0.540840 3 6 2.926426 2.458775 0.020338 4 6 0.814313 2.269318 1.172086 5 6 2.861525 3.838347 0.129058 6 6 0.754663 3.651827 1.281494 7 6 1.774886 4.433859 0.759557 8 8 0.668724 -0.733773 0.930797 9 14 -1.045469 -0.928921 -0.158907 10 1 -0.372858 0.173674 -0.934631 11 6 3.451663 -0.772809 1.168276 12 6 2.373714 -0.608998 -1.310011 13 6 -2.792181 -0.212377 -0.496689 14 6 -3.974508 -0.818545 -0.050466 15 6 -2.925762 0.921732 -1.300453 16 6 -5.223737 -0.320858 -0.397852 17 6 -4.170809 1.435081 -1.649927 18 6 -5.325108 0.811397 -1.198569 19 1 -3.904761 -1.694290 0.582850 20 1 -2.030808 1.417619 -1.664725 21 1 -6.121625 -0.812586 -0.042612 22 1 -4.240172 2.319425 -2.272007 23 1 -6.298304 1.204007 -1.467220 24 1 1.670175 -1.405565 -1.567146 25 1 2.231122 0.205813 -2.017788 26 6 3.992290 -1.778982 0.143282 27 6 3.816281 -1.134055 -1.234867 28 1 1.725017 5.512053 0.841890 29 1 3.774943 1.999776 -0.476093 30 1 0.019706 1.652004 1.572659 31 1 5.032371 -2.029111 0.348514 32 1 3.411034 -2.703322 0.194023 33 1 4.521992 -0.306129 -1.338698 34 1 4.154090 0.052857 1.305173 35 1 3.225651 -1.196583 2.145565 36 1 3.655542 4.450000 -0.278960 37 1 -0.091437 4.116482 1.770682 38 1 4.017021 -1.837207 -2.042206 39 8 -0.609226 -2.258293 -1.079954 40 8 -1.534109 -1.850935 1.176363 41 6 -0.870112 -3.469799 -0.388424 42 6 -0.933767 -3.123920 1.102906 43 1 -1.827325 -3.882186 -0.725397 44 1 -0.083149 -4.194297 -0.609280 45 1 -1.536039 -3.847731 1.656443 46 1 0.071787 -3.098144 1.536958 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 1.61445 # 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 Mon Mar 12 10:41:30 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 1.941763 -0.115244 0.384148 2 6 0 1.896442 1.672873 0.538701 3 6 0 2.924874 2.458555 0.020000 4 6 0 0.811312 2.271514 1.170031 5 6 0 2.862209 3.838067 0.130237 6 6 0 0.754195 3.653939 1.281110 7 6 0 1.776124 4.434690 0.760647 8 8 0 0.656549 -0.727245 0.922696 9 14 0 -1.036298 -0.929484 -0.158075 10 1 0 -0.369827 0.164544 -0.955277 11 6 0 3.438967 -0.776265 1.170613 12 6 0 2.372137 -0.608887 -1.312198 13 6 0 -2.784399 -0.208259 -0.490260 14 6 0 -3.966520 -0.815799 -0.044753 15 6 0 -2.919795 0.923927 -1.296489 16 6 0 -5.216413 -0.321588 -0.395092 17 6 0 -4.165490 1.434423 -1.648195 18 6 0 -5.319276 0.809154 -1.197715 19 1 0 -3.895814 -1.690537 0.589754 20 1 0 -2.025430 1.420108 -1.661773 21 1 0 -6.113670 -0.815158 -0.040757 22 1 0 -4.235652 2.317484 -2.272035 23 1 0 -6.292910 1.199036 -1.468777 24 1 0 1.669799 -1.406224 -1.570358 25 1 0 2.230733 0.205041 -2.021178 26 6 0 3.985019 -1.780041 0.145993 27 6 0 3.814692 -1.133075 -1.231872 28 1 0 1.728040 5.512876 0.844083 29 1 0 3.772922 1.998574 -0.476274 30 1 0 0.015045 1.655492 1.569212 31 1 0 5.024370 -2.029428 0.355667 32 1 0 3.404412 -2.704977 0.192535 33 1 0 4.520540 -0.304814 -1.331921 34 1 0 4.141067 0.048630 1.313856 35 1 0 3.207107 -1.202348 2.145517 36 1 0 3.657519 4.448824 -0.276575 37 1 0 -0.091395 4.119504 1.770284 38 1 0 4.018685 -1.835083 -2.039369 39 8 0 -0.606599 -2.261909 -1.079654 40 8 0 -1.532950 -1.855118 1.174919 41 6 0 -0.871351 -3.473063 -0.389802 42 6 0 -0.934445 -3.128071 1.101568 43 1 0 -1.829948 -3.882130 -0.727091 44 1 0 -0.086800 -4.200104 -0.611226 45 1 0 -1.536651 -3.852005 1.655200 46 1 0 0.071711 -3.104249 1.535207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.795356 0.000000 3 C 2.779129 1.394281 0.000000 4 C 2.755385 1.390847 2.413442 0.000000 5 C 4.066985 2.405746 1.385328 2.782344 0.000000 6 C 4.052357 2.404271 2.780501 1.388056 2.408762 7 C 4.568489 2.773332 2.402768 2.403703 1.390308 8 O 1.521958 2.728618 4.013662 3.012919 5.131765 9 Si 3.134620 3.982301 5.215497 3.927330 6.165308 10 H 2.686222 3.105319 4.131430 3.217351 5.011903 11 C 1.815791 2.962596 3.471637 4.024119 4.765197 12 C 1.818377 2.976330 3.389613 4.110274 4.700659 13 C 4.807271 5.148562 6.322030 4.672792 6.974379 14 C 5.965111 6.395955 7.630001 5.816776 8.265630 15 C 5.247777 5.208165 6.184528 4.671282 6.630184 16 C 7.203421 7.445975 8.612900 6.745906 9.101804 17 C 6.620455 6.448751 7.355609 5.780284 7.637335 18 C 7.488624 7.471796 8.495256 6.732669 8.824651 19 H 6.049886 6.698161 8.003835 6.179935 8.743426 20 H 4.720352 4.504116 5.330314 4.097696 5.739934 21 H 8.096940 8.407614 9.613333 7.677821 10.111783 22 H 7.150799 6.776307 7.519738 6.109155 7.646091 23 H 8.542277 8.445115 9.421804 7.653985 9.661135 24 H 2.358111 3.739028 4.363596 4.666100 5.640608 25 H 2.443702 2.969724 3.118745 4.058187 4.269219 26 C 2.646349 4.054502 4.370982 5.247492 5.729231 27 C 2.674950 3.832486 3.906247 5.136210 5.241643 28 H 5.650926 3.855806 3.382366 3.384237 2.144971 29 H 2.926037 2.158108 1.084922 3.399404 2.140325 30 H 2.872652 2.145207 3.392945 1.082991 3.865311 31 H 3.628687 4.850202 4.966140 6.075454 6.257256 32 H 2.980398 4.643207 5.188621 5.696062 6.565767 33 H 3.103372 3.781053 3.465552 5.162906 4.695895 34 H 2.393356 2.877043 2.993481 4.006142 4.170884 35 H 2.425966 3.544940 4.242604 4.331180 5.439310 36 H 4.920477 3.387030 2.141470 3.864485 1.082145 37 H 4.897775 3.384420 3.862658 2.142487 3.390094 38 H 3.625587 4.843151 4.885975 6.119774 6.182981 39 O 3.639373 4.936274 5.996943 5.255805 7.120827 40 O 3.965616 4.961071 6.309819 4.746017 7.267816 41 C 4.448320 5.916371 7.054314 6.185838 8.225724 42 C 4.226629 5.601768 6.875648 5.675198 7.992819 43 H 5.445189 6.807809 7.960576 6.960076 9.074844 44 H 4.668182 6.304557 7.335283 6.772099 8.594104 45 H 5.261019 6.599771 7.899510 6.576154 8.989588 46 H 3.708933 5.209948 6.432821 5.438675 7.612921 6 7 8 9 10 6 C 0.000000 7 C 1.387369 0.000000 8 O 4.396905 5.284438 0.000000 9 Si 5.126879 6.126021 2.018588 0.000000 10 H 4.294267 5.077761 2.318516 1.508844 0.000000 11 C 5.181401 5.485178 2.793872 4.670856 4.462224 12 C 5.245443 5.485398 2.819930 3.612784 2.871229 13 C 5.529555 6.627226 3.755784 1.919992 2.487043 14 C 6.634880 7.822677 4.724041 2.934615 3.837490 15 C 5.253112 6.213608 4.521215 2.877269 2.682429 16 C 7.366317 8.535426 6.032645 4.230729 4.903012 17 C 6.140878 7.078623 5.876593 4.195277 4.061993 18 C 7.150135 8.205145 6.524350 4.737891 4.997133 19 H 7.117864 8.349760 4.665060 3.052094 4.273292 20 H 4.623514 5.422882 4.299258 2.959741 2.194675 21 H 8.299864 9.510626 6.838994 5.080014 5.898126 22 H 6.269731 7.058411 6.588650 5.024688 4.616666 23 H 7.952994 8.974915 7.597676 5.820696 6.034630 24 H 5.880004 6.289767 2.775429 3.089464 2.646830 25 H 4.998016 5.082829 3.466065 3.928332 2.810818 26 C 6.422994 6.624190 3.576362 5.101915 4.894782 27 C 6.212666 6.255070 3.844571 4.972584 4.389820 28 H 2.143599 1.082478 6.331934 7.081659 6.020250 29 H 3.865403 3.384056 4.370239 5.639448 4.555818 30 H 2.150148 3.388085 2.550872 3.281912 2.957042 31 H 7.168786 7.245683 4.592936 6.181060 5.969040 32 H 6.974558 7.344993 3.463425 4.795333 4.878166 33 H 6.056815 5.862896 4.493570 5.713718 4.927255 34 H 4.946739 5.013634 3.591220 5.470686 5.050799 35 H 5.508856 5.978443 2.868163 4.836061 4.927248 36 H 3.389323 2.148412 6.102112 7.139479 5.919055 37 H 1.082158 2.146238 4.976827 5.486684 4.811229 38 H 7.198044 7.223519 4.615744 5.469208 4.942955 39 O 6.513235 7.342243 2.821372 1.676098 2.441148 40 O 5.965905 7.119219 2.475806 1.697155 3.157471 41 C 7.498566 8.418148 3.405384 2.559433 3.715302 42 C 6.991380 8.041068 2.885692 2.535914 3.923100 43 H 8.216021 9.186219 4.342552 3.109948 4.308084 44 H 8.122451 8.939362 3.868622 3.435673 4.387326 45 H 7.856661 8.969059 3.887262 3.475551 4.930388 46 H 6.797312 7.767919 2.523361 2.970604 4.133094 11 12 13 14 15 11 C 0.000000 12 C 2.707489 0.000000 13 C 6.466175 5.236979 0.000000 14 C 7.504660 6.467442 1.401782 0.000000 15 C 7.029303 5.509474 1.396488 2.385188 0.000000 16 C 8.807597 7.649164 2.436512 1.388961 2.763743 17 C 8.405985 6.857738 2.438570 2.770219 1.391423 18 C 9.210285 7.821878 2.821564 2.408266 2.404254 19 H 7.414331 6.638869 2.144486 1.082942 3.368374 20 H 6.534991 4.855679 2.144774 3.373702 1.086056 21 H 9.629217 8.583008 3.413858 2.147154 3.847352 22 H 8.962304 7.290254 3.414708 3.853658 2.150621 23 H 10.275097 8.853029 3.904820 3.391090 3.388697 24 H 3.322609 1.093467 4.737258 5.868915 5.154510 25 H 3.551102 1.088635 5.259855 6.584399 5.250706 26 C 1.534792 2.469679 6.978563 8.012061 7.554380 27 C 2.457726 1.536942 6.704720 7.877638 7.041927 28 H 6.525886 6.522300 7.407697 8.559801 6.873346 29 H 3.243993 3.075683 6.918726 8.246567 6.827890 30 H 4.218480 4.357272 3.943587 4.956311 4.166619 31 H 2.179003 3.440065 8.062824 9.081263 8.634910 32 H 2.162813 2.779102 6.708293 7.612880 7.441890 33 H 2.766721 2.169904 7.353900 8.599308 7.541196 34 H 1.092664 3.233822 7.161209 8.265956 7.578642 35 H 1.088918 3.606268 6.620701 7.510501 7.342164 36 H 5.426203 5.320260 7.951880 9.268008 7.531679 37 H 6.065610 6.158602 5.576008 6.532088 5.255156 38 H 3.429454 2.177947 7.164374 8.293427 7.503766 39 O 4.861836 3.414590 3.050849 3.801490 3.943025 40 O 5.087622 4.794637 2.655390 2.913769 3.969167 41 C 5.318501 4.424311 3.785339 4.093920 4.934746 42 C 4.966135 4.806874 3.805463 3.981724 5.109890 43 H 6.403838 5.358543 3.803209 3.799067 4.960863 44 H 5.227682 4.408466 4.819389 5.179444 5.895010 45 H 5.869563 5.882337 4.408715 4.244131 5.782307 46 H 4.109848 4.430181 4.543857 4.903119 5.761406 16 17 18 19 20 16 C 0.000000 17 C 2.399642 0.000000 18 C 1.390454 1.387485 0.000000 19 H 2.141944 3.853117 3.386701 0.000000 20 H 3.849721 2.140150 3.382016 4.271278 0.000000 21 H 1.083622 3.382289 2.146626 2.466317 4.933337 22 H 3.383712 1.083465 2.145568 4.936553 2.462272 23 H 2.150335 2.147909 1.083257 4.281735 4.277558 24 H 7.069483 6.490449 7.341248 5.976869 4.653088 25 H 7.640777 6.523968 7.618771 6.924215 4.440775 26 C 9.331999 8.943304 9.750866 7.893824 7.045174 27 C 9.106018 8.393370 9.338243 7.942353 6.388316 28 H 9.154341 7.588078 8.715424 9.142296 6.092505 29 H 9.284281 8.044256 9.198003 8.576448 5.946505 30 H 5.927519 5.279910 6.068538 5.239281 3.828604 31 H 10.409322 10.023335 10.837968 8.929687 8.103644 32 H 8.963508 8.821924 9.507084 7.381068 7.066680 33 H 9.781931 8.864089 9.903580 8.743458 6.777454 34 H 9.519454 8.927097 9.817560 8.254725 6.982909 35 H 8.842291 8.700574 9.376703 7.287675 6.982276 36 H 10.075591 8.495141 9.730290 9.772160 6.586942 37 H 7.118846 5.957677 6.862812 7.044419 4.775589 38 H 9.501650 8.821757 9.741554 8.341011 6.875331 39 O 5.048154 5.162539 5.626250 3.732602 3.988633 40 O 4.287721 5.071619 5.202308 2.439801 4.360787 41 C 5.367624 6.043039 6.226889 3.644764 5.185839 42 C 5.334002 6.230345 6.325756 3.331390 5.432516 43 H 4.925021 5.879534 5.865581 3.287090 5.387538 44 H 6.434480 7.032703 7.267423 4.716870 6.037278 45 H 5.496198 6.765318 6.646336 3.372353 6.247911 46 H 6.279610 6.977639 7.200439 4.316678 5.923553 21 22 23 24 25 21 H 0.000000 22 H 4.280070 0.000000 23 H 2.475550 2.475573 0.000000 24 H 7.954334 7.016601 8.378689 0.000000 25 H 8.636662 6.807310 8.599166 1.764669 0.000000 26 C 10.146398 9.498210 10.822116 2.906174 3.422674 27 C 10.004609 8.820222 10.375860 2.188549 2.218667 28 H 10.115305 7.448916 9.396498 7.328497 6.052730 29 H 10.288414 8.213630 10.146196 4.148830 2.825214 30 H 6.801269 5.767307 7.016268 4.687133 4.461388 31 H 11.211045 10.561650 11.909340 3.918048 4.294956 32 H 9.706685 9.469414 10.584863 2.793463 3.840085 33 H 10.724457 9.188642 10.918378 3.065400 2.445044 34 H 10.379824 9.390193 10.859759 4.067242 3.846595 35 H 9.581576 9.343374 10.444141 4.026489 4.505041 36 H 11.101408 8.415855 10.535345 6.317158 4.805107 37 H 7.993658 6.063207 7.581520 6.692934 5.923722 38 H 10.377828 9.242944 10.763848 2.433343 2.712786 39 O 5.787938 5.963442 6.668110 2.480923 3.875921 40 O 4.852050 6.049520 6.242932 4.242128 5.350196 41 C 5.887971 6.956418 7.237817 3.481807 5.080625 42 C 5.786090 7.206471 7.351440 4.109263 5.556935 43 H 5.312970 6.827113 6.803409 4.369146 5.904977 44 H 6.935882 7.902545 8.270544 3.436764 5.173415 45 H 5.748723 7.795535 7.608827 5.164048 6.645943 46 H 6.781042 7.902129 8.249277 3.883518 5.316074 26 27 28 29 30 26 C 0.000000 27 C 1.531694 0.000000 28 H 7.666024 7.268588 0.000000 29 H 3.835378 3.221784 4.274951 0.000000 30 H 5.439590 5.482654 4.282474 4.292244 0.000000 31 H 1.089223 2.187933 8.245646 4.299191 6.335981 32 H 1.093059 2.160588 8.412363 4.765133 5.691813 33 H 2.155761 1.092816 6.810181 2.568396 5.706037 34 H 2.175383 2.825540 5.991776 2.672522 4.435231 35 H 2.221930 3.432304 6.998257 4.176102 4.323036 36 H 6.251766 5.665235 2.472037 2.461082 4.947449 37 H 7.352558 7.201392 2.471776 4.947556 2.474493 38 H 2.186314 1.089257 8.219115 4.147359 6.421457 39 O 4.776753 4.565660 8.342578 6.139706 4.769588 40 O 5.613582 5.908575 8.064171 6.762370 3.856960 41 C 5.170854 5.305056 9.435380 7.177433 5.561070 42 C 5.189551 5.655020 9.045501 7.136622 4.899254 43 H 6.244589 6.298735 10.168285 8.126360 6.272341 44 H 4.796853 5.001351 9.987671 7.303374 6.249215 45 H 6.087658 6.660678 9.950735 8.183154 5.722559 46 H 4.358604 5.054914 8.802041 6.616934 4.760199 31 32 33 34 35 31 H 0.000000 32 H 1.762737 0.000000 33 H 2.464973 3.054585 0.000000 34 H 2.452890 3.063065 2.696119 0.000000 35 H 2.681430 2.472036 3.824036 1.768866 0.000000 36 H 6.650997 7.173632 4.945264 4.703722 6.164832 37 H 8.122903 7.828378 7.104098 5.890168 6.272402 38 H 2.604875 2.472942 1.758995 3.848047 4.309558 39 O 5.815669 4.231192 5.493761 5.797225 5.105757 40 O 6.610597 5.105378 6.732936 5.986487 4.882244 41 C 6.115499 4.383061 6.324387 6.358388 5.312043 42 C 6.104987 4.453205 6.606778 5.991437 4.685157 43 H 7.182377 5.443338 7.313802 7.434336 6.387882 44 H 5.636557 3.882010 6.076205 6.295438 5.237938 45 H 6.932357 5.279126 7.628566 6.896952 5.455670 46 H 5.203402 3.615119 5.987432 5.152602 3.717582 36 37 38 39 40 36 H 0.000000 37 H 4.283974 0.000000 38 H 6.536464 8.177000 0.000000 39 O 7.991344 7.007855 4.743046 0.000000 40 O 8.293822 6.174841 6.415037 2.471174 0.000000 41 C 9.125775 7.932300 5.414471 1.418761 2.346019 42 C 8.966312 7.327023 6.005898 2.369694 1.408544 43 H 9.985993 8.560701 6.333955 2.060582 2.795465 44 H 9.430582 8.653757 4.948528 2.060635 3.283385 45 H 9.980727 8.102282 6.969905 3.297397 2.053835 46 H 8.555085 7.229417 5.474211 2.829688 2.065204 41 42 43 44 45 41 C 0.000000 42 C 1.532053 0.000000 43 H 1.095449 2.171296 0.000000 44 H 1.092309 2.191215 1.775696 0.000000 45 H 2.183633 1.092355 2.400467 2.712919 0.000000 46 H 2.175097 1.095883 3.056043 2.415202 1.777741 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3068388 0.1701302 0.1233090 Leave Link 202 at Mon Mar 12 10:41:30 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2320.5379537486 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035319743 Hartrees. Nuclear repulsion after empirical dispersion term = 2320.5344217743 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3701 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 255 GePol: Fraction of low-weight points (<1% of avg) = 6.89% GePol: Cavity surface area = 402.997 Ang**2 GePol: Cavity volume = 508.472 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085330570 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2320.5258887173 Hartrees. Leave Link 301 at Mon Mar 12 10:41:31 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= 61075 NPrTT= 188181 LenC2= 51802 LenP2D= 110443. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.92D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 10:41:34 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 10:41:34 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000070 -0.000180 0.000023 Rot= 1.000000 -0.000011 0.000042 0.000012 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= -1555.74579957727 Leave Link 401 at Mon Mar 12 10:41:44 2018, MaxMem= 3087007744 cpu: 116.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 3353. Iteration 1 A*A^-1 deviation from orthogonality is 9.91D-15 for 1345 745. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 3353. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-10 for 1855 1854. Iteration 2 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2414. Iteration 2 A*A^-1 deviation from orthogonality is 1.47D-14 for 1655 79. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 59. Iteration 2 A^-1*A deviation from orthogonality is 7.95D-16 for 2526 466. E= -1556.36670741184 DIIS: error= 2.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36670741184 IErMin= 1 ErrMin= 2.38D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.34D-04 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= 0.704 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=2.29D-03 OVMax= 3.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.39D-05 CP: 1.00D+00 E= -1556.36689650617 Delta-E= -0.000189094321 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36689650617 IErMin= 2 ErrMin= 6.47D-05 ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.34D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01 0.987D+00 Coeff: 0.135D-01 0.987D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=5.90D-04 DE=-1.89D-04 OVMax= 1.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.35D-06 CP: 1.00D+00 1.07D+00 E= -1556.36690294033 Delta-E= -0.000006434162 Rises=F Damp=F DIIS: error= 8.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36690294033 IErMin= 2 ErrMin= 6.47D-05 ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-01 0.559D+00 0.508D+00 Coeff: -0.673D-01 0.559D+00 0.508D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=4.02D-04 DE=-6.43D-06 OVMax= 5.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 1.00D+00 1.11D+00 7.63D-01 E= -1556.36691212073 Delta-E= -0.000009180404 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36691212073 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.170D-01 0.120D+00 0.878D+00 Coeff: -0.142D-01 0.170D-01 0.120D+00 0.878D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.18D-04 DE=-9.18D-06 OVMax= 2.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.88D-07 CP: 1.00D+00 1.12D+00 8.59D-01 1.13D+00 E= -1556.36691248225 Delta-E= -0.000000361517 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36691248225 IErMin= 5 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-03-0.424D-01-0.389D-02 0.289D+00 0.756D+00 Coeff: 0.647D-03-0.424D-01-0.389D-02 0.289D+00 0.756D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=3.91D-05 DE=-3.62D-07 OVMax= 8.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.12D+00 8.79D-01 1.19D+00 1.04D+00 E= -1556.36691252539 Delta-E= -0.000000043146 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36691252539 IErMin= 6 ErrMin= 3.47D-06 ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-09 BMatP= 3.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.208D-01-0.170D-01 0.162D-01 0.356D+00 0.664D+00 Coeff: 0.194D-02-0.208D-01-0.170D-01 0.162D-01 0.356D+00 0.664D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=1.96D-05 DE=-4.31D-08 OVMax= 3.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.12D+00 8.88D-01 1.22D+00 1.13D+00 CP: 9.85D-01 E= -1556.36691253433 Delta-E= -0.000000008939 Rises=F Damp=F DIIS: error= 9.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36691253433 IErMin= 7 ErrMin= 9.84D-07 ErrMax= 9.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 8.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-03-0.215D-02-0.555D-02-0.272D-01 0.437D-01 0.241D+00 Coeff-Com: 0.750D+00 Coeff: 0.559D-03-0.215D-02-0.555D-02-0.272D-01 0.437D-01 0.241D+00 Coeff: 0.750D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=5.53D-06 DE=-8.94D-09 OVMax= 1.39D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 1.12D+00 8.89D-01 1.22D+00 1.17D+00 CP: 1.07D+00 9.93D-01 E= -1556.36691253498 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36691253498 IErMin= 8 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-11 BMatP= 5.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-04 0.227D-02 0.214D-03-0.144D-01-0.344D-01 0.184D-02 Coeff-Com: 0.294D+00 0.751D+00 Coeff: -0.468D-04 0.227D-02 0.214D-03-0.144D-01-0.344D-01 0.184D-02 Coeff: 0.294D+00 0.751D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=2.45D-06 DE=-6.43D-10 OVMax= 4.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.12D+00 8.89D-01 1.22D+00 1.18D+00 CP: 1.10D+00 1.10D+00 1.06D+00 E= -1556.36691253526 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36691253526 IErMin= 9 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 7.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-04 0.991D-03 0.507D-03-0.335D-02-0.161D-01-0.170D-01 Coeff-Com: 0.527D-01 0.268D+00 0.715D+00 Coeff: -0.561D-04 0.991D-03 0.507D-03-0.335D-02-0.161D-01-0.170D-01 Coeff: 0.527D-01 0.268D+00 0.715D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=5.32D-07 DE=-2.81D-10 OVMax= 1.20D-06 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.36691254 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0037 KE= 1.550659840637D+03 PE=-8.299485448094D+03 EE= 2.871932806205D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 11:03:44 2018, MaxMem= 3087007744 cpu: 15763.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 11:03:44 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52885949D+02 Leave Link 801 at Mon Mar 12 11:03:44 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 11:03:45 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 Mon Mar 12 11:03:45 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 11:03:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 11:03:45 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= 61075 NPrTT= 188181 LenC2= 51802 LenP2D= 110443. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 294 Leave Link 701 at Mon Mar 12 11:04:11 2018, MaxMem= 3087007744 cpu: 307.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 11:04:11 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 Mon Mar 12 11:09:52 2018, MaxMem= 3087007744 cpu: 4082.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.83897156D+00 9.80403597D-01 1.66284723D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001274062 0.000416771 -0.000882348 2 6 -0.000276029 0.000102748 -0.000166035 3 6 -0.000118919 -0.000012440 -0.000027898 4 6 -0.000233869 0.000177846 -0.000159895 5 6 0.000054222 -0.000020218 0.000089603 6 6 -0.000033378 0.000165214 -0.000034224 7 6 0.000093893 0.000067554 0.000085126 8 8 -0.001173355 0.000686323 -0.000787052 9 14 0.001558503 -0.000072754 0.000044862 10 1 -0.000025570 -0.000128190 -0.000075064 11 6 -0.000977252 -0.000251088 0.000190607 12 6 -0.000116821 0.000003244 -0.000162933 13 6 0.000621216 0.000326530 0.000482831 14 6 0.000607007 0.000212215 0.000440376 15 6 0.000450648 0.000170908 0.000302921 16 6 0.000565845 -0.000045436 0.000214261 17 6 0.000417077 -0.000046364 0.000137524 18 6 0.000446057 -0.000169393 0.000071721 19 1 0.000054731 0.000025949 0.000042003 20 1 0.000032673 0.000013453 0.000019716 21 1 0.000051768 -0.000014629 0.000012348 22 1 0.000029823 -0.000014575 0.000002290 23 1 0.000041375 -0.000033625 -0.000006938 24 1 -0.000001940 -0.000003341 -0.000018949 25 1 -0.000002543 -0.000006502 -0.000017130 26 6 -0.000561832 -0.000086429 0.000209813 27 6 -0.000127411 0.000074727 0.000240039 28 1 0.000018704 0.000002139 0.000013778 29 1 -0.000013569 -0.000004576 -0.000002693 30 1 -0.000025653 0.000026244 -0.000023404 31 1 -0.000061353 -0.000002557 0.000041078 32 1 -0.000036467 -0.000003828 -0.000009048 33 1 -0.000015384 0.000001890 0.000042497 34 1 -0.000095967 -0.000039718 0.000051858 35 1 -0.000108701 -0.000024899 -0.000027300 36 1 0.000010639 -0.000009049 0.000015719 37 1 0.000000916 0.000018594 -0.000003161 38 1 0.000007898 0.000015475 0.000024405 39 8 0.000270429 -0.000386527 0.000034841 40 8 0.000130662 -0.000444480 -0.000149906 41 6 -0.000092181 -0.000264669 -0.000109110 42 6 -0.000053160 -0.000326919 -0.000106600 43 1 -0.000009870 0.000003007 -0.000008780 44 1 -0.000027172 -0.000031324 -0.000011543 45 1 -0.000003364 -0.000028306 -0.000007090 46 1 0.000001737 -0.000038995 -0.000013112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558503 RMS 0.000301332 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 11:09:52 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 7 Step number 1 out of a maximum of 500 Point Number: 7 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.941763 -0.115244 0.384148 2 6 1.896442 1.672873 0.538701 3 6 2.924874 2.458555 0.020000 4 6 0.811312 2.271514 1.170031 5 6 2.862209 3.838067 0.130237 6 6 0.754195 3.653939 1.281110 7 6 1.776124 4.434690 0.760647 8 8 0.656549 -0.727245 0.922696 9 14 -1.036298 -0.929484 -0.158075 10 1 -0.369827 0.164544 -0.955277 11 6 3.438967 -0.776265 1.170613 12 6 2.372137 -0.608887 -1.312198 13 6 -2.784399 -0.208259 -0.490260 14 6 -3.966520 -0.815799 -0.044753 15 6 -2.919795 0.923927 -1.296489 16 6 -5.216413 -0.321588 -0.395092 17 6 -4.165490 1.434423 -1.648195 18 6 -5.319276 0.809154 -1.197715 19 1 -3.895814 -1.690537 0.589754 20 1 -2.025430 1.420108 -1.661773 21 1 -6.113670 -0.815158 -0.040757 22 1 -4.235652 2.317484 -2.272035 23 1 -6.292910 1.199036 -1.468777 24 1 1.669799 -1.406224 -1.570358 25 1 2.230733 0.205041 -2.021178 26 6 3.985019 -1.780041 0.145993 27 6 3.814692 -1.133075 -1.231872 28 1 1.728040 5.512876 0.844083 29 1 3.772922 1.998574 -0.476274 30 1 0.015045 1.655492 1.569212 31 1 5.024370 -2.029428 0.355667 32 1 3.404412 -2.704977 0.192535 33 1 4.520540 -0.304814 -1.331921 34 1 4.141067 0.048630 1.313856 35 1 3.207107 -1.202348 2.145517 36 1 3.657519 4.448824 -0.276575 37 1 -0.091395 4.119504 1.770284 38 1 4.018685 -1.835083 -2.039369 39 8 -0.606599 -2.261909 -1.079654 40 8 -1.532950 -1.855118 1.174919 41 6 -0.871351 -3.473063 -0.389802 42 6 -0.934445 -3.128071 1.101568 43 1 -1.829948 -3.882130 -0.727091 44 1 -0.086800 -4.200104 -0.611226 45 1 -1.536651 -3.852005 1.655200 46 1 0.071711 -3.104249 1.535207 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 1.88355 # 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 Mon Mar 12 11:09:52 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 1.935216 -0.113005 0.379694 2 6 0 1.892812 1.674307 0.536396 3 6 0 2.923291 2.458497 0.019551 4 6 0 0.808244 2.273904 1.167800 5 6 0 2.862939 3.837936 0.131417 6 6 0 0.753718 3.656237 1.280629 7 6 0 1.777428 4.435681 0.761758 8 8 0 0.644794 -0.720545 0.915171 9 14 0 -1.027619 -0.930433 -0.157598 10 1 0 -0.366809 0.154803 -0.975346 11 6 0 3.426232 -0.779533 1.172941 12 6 0 2.370439 -0.608784 -1.314346 13 6 0 -2.776580 -0.204123 -0.483868 14 6 0 -3.958435 -0.812930 -0.038880 15 6 0 -2.913641 0.926206 -1.292462 16 6 0 -5.208945 -0.322130 -0.392112 17 6 0 -4.159953 1.433899 -1.646327 18 6 0 -5.313224 0.807041 -1.196711 19 1 0 -3.886747 -1.686642 0.596829 20 1 0 -2.019821 1.422580 -1.658773 21 1 0 -6.105585 -0.817461 -0.038622 22 1 0 -4.230916 2.315673 -2.271920 23 1 0 -6.287271 1.194195 -1.470212 24 1 0 1.669255 -1.406862 -1.573462 25 1 0 2.230304 0.204216 -2.024591 26 6 0 3.977439 -1.781155 0.148828 27 6 0 3.812922 -1.132202 -1.228764 28 1 0 1.731203 5.513850 0.846402 29 1 0 3.770852 1.997531 -0.476593 30 1 0 0.010313 1.659163 1.565547 31 1 0 5.015974 -2.030082 0.362934 32 1 0 3.397243 -2.706517 0.191246 33 1 0 4.518959 -0.303662 -1.325012 34 1 0 4.128193 0.044385 1.322501 35 1 0 3.188339 -1.207793 2.145429 36 1 0 3.659591 4.447782 -0.274108 37 1 0 -0.091353 4.122729 1.769789 38 1 0 4.020166 -1.833103 -2.036376 39 8 0 -0.603977 -2.265869 -1.079462 40 8 0 -1.531684 -1.859581 1.173306 41 6 0 -0.872566 -3.476676 -0.391279 42 6 0 -0.934993 -3.132499 1.100098 43 1 0 -1.832557 -3.882412 -0.728833 44 1 0 -0.090440 -4.206236 -0.613323 45 1 0 -1.537069 -3.856527 1.653932 46 1 0 0.071810 -3.110543 1.533207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794669 0.000000 3 C 2.778240 1.394262 0.000000 4 C 2.754725 1.390854 2.413705 0.000000 5 C 4.065986 2.405503 1.385283 2.782455 0.000000 6 C 4.051518 2.404051 2.780637 1.388001 2.408841 7 C 4.567429 2.772956 2.402734 2.403636 1.390310 8 O 1.523493 2.726965 4.012480 3.009529 5.129736 9 Si 3.120139 3.974320 5.208255 3.923627 6.160951 10 H 2.684619 3.114506 4.137824 3.234874 5.022118 11 C 1.815662 2.962752 3.473917 4.022110 4.766875 12 C 1.817963 2.977562 3.390153 4.112346 4.701713 13 C 4.791145 5.135432 6.311221 4.660428 6.965701 14 C 5.949808 6.383916 7.619960 5.805673 8.257766 15 C 5.233305 5.196766 6.175684 4.660645 6.623782 16 C 7.188773 7.435243 8.604337 6.736414 9.095908 17 C 6.606721 6.438792 7.348286 5.771300 7.632875 18 C 7.474719 7.462088 8.488037 6.724207 8.820424 19 H 6.034794 6.686026 7.993250 6.168864 8.734749 20 H 4.706983 4.493421 5.322054 4.088058 5.734115 21 H 8.082433 8.397256 9.604992 7.668964 10.106238 22 H 7.137977 6.767424 7.513582 6.101356 7.643042 23 H 8.528788 8.436276 9.415536 7.646647 9.658205 24 H 2.357886 3.741001 4.364780 4.669465 5.642642 25 H 2.443009 2.972157 3.120982 4.061676 4.272296 26 C 2.647017 4.054146 4.370651 5.246485 5.728578 27 C 2.674263 3.831332 3.904210 5.135481 5.239736 28 H 5.649861 3.855426 3.382298 3.384140 2.144929 29 H 2.925260 2.158159 1.084899 3.399625 2.140344 30 H 2.872643 2.145504 3.393299 1.082960 3.865392 31 H 3.628572 4.848373 4.964330 6.072651 6.254822 32 H 2.983177 4.644789 5.189555 5.697471 6.566501 33 H 3.101306 3.778075 3.461723 5.160171 4.692167 34 H 2.392238 2.876028 2.996232 4.002093 4.172599 35 H 2.426252 3.545967 4.246326 4.329299 5.442565 36 H 4.919522 3.386825 2.141408 3.864585 1.082135 37 H 4.897018 3.384219 3.862781 2.142386 3.390164 38 H 3.625348 4.842181 4.883421 6.119697 6.180549 39 O 3.634757 4.936592 5.997423 5.258716 7.123354 40 O 3.962290 4.961975 6.310606 4.749841 7.270485 41 C 4.448857 5.919504 7.057166 6.190720 8.229870 42 C 4.227816 5.605322 6.878457 5.680903 7.996850 43 H 5.443655 6.808547 7.961488 6.962132 9.076976 44 H 4.673746 6.311571 7.341782 6.780283 8.601499 45 H 5.262547 6.603264 7.902249 6.581717 8.993491 46 H 3.713235 5.215791 6.437104 5.446846 7.618188 6 7 8 9 10 6 C 0.000000 7 C 1.387351 0.000000 8 O 4.393364 5.281389 0.000000 9 Si 5.126324 6.124434 1.997962 0.000000 10 H 4.313356 5.093251 2.315951 1.510999 0.000000 11 C 5.179766 5.485078 2.793979 4.650795 4.458170 12 C 5.247673 5.487121 2.821540 3.603932 2.861908 13 C 5.520763 6.619543 3.732266 1.921678 2.485432 14 C 6.627136 7.815949 4.701964 2.935572 3.835785 15 C 5.246274 6.208250 4.499766 2.879602 2.679921 16 C 7.360626 8.530978 6.011155 4.231845 4.900398 17 C 6.135961 7.075455 5.855639 4.197368 4.058847 18 C 7.145832 8.202437 6.503195 4.739724 4.994140 19 H 7.109702 8.342238 4.644303 3.052151 4.272308 20 H 4.617556 5.418196 4.279994 2.962206 2.192437 21 H 8.294843 9.506734 6.818118 5.080615 5.895446 22 H 6.266122 7.056758 6.568768 5.026796 4.613218 23 H 7.950114 8.973756 7.576926 5.822452 6.031343 24 H 5.883793 6.292874 2.777381 3.082984 2.634787 25 H 5.002122 5.086662 3.465721 3.922646 2.801491 26 C 6.421727 6.623049 3.580320 5.086082 4.887146 27 C 6.211677 6.253538 3.847461 4.961748 4.380726 28 H 2.143539 1.082474 6.328721 7.081519 6.036540 29 H 3.865517 3.384054 4.370032 5.630280 4.556823 30 H 2.149914 3.387894 2.547267 3.279107 2.976820 31 H 7.165417 7.242467 4.596418 6.164835 5.961465 32 H 6.975644 7.345766 3.470465 4.780750 4.869926 33 H 6.053693 5.859349 4.494592 5.702651 4.919674 34 H 4.943107 5.012386 3.589582 5.451914 5.049489 35 H 5.507635 5.979466 2.867153 4.811981 4.922904 36 H 3.389372 2.148418 6.100409 7.135034 5.927335 37 H 1.082145 2.146254 4.972886 5.488703 4.832812 38 H 7.197572 7.221986 4.619800 5.461205 4.931847 39 O 6.518028 7.346560 2.815317 1.677109 2.434490 40 O 5.971501 7.123898 2.470039 1.699618 3.167235 41 C 7.504566 8.423619 3.406677 2.561640 3.712757 42 C 6.997948 8.046680 2.889195 2.537612 3.928951 43 H 8.219366 9.189371 4.340210 3.112622 4.302126 44 H 8.131305 8.947765 3.876454 3.437568 4.384758 45 H 7.863121 8.974552 3.891102 3.478966 4.936940 46 H 6.805741 7.774945 2.534240 2.969923 4.140979 11 12 13 14 15 11 C 0.000000 12 C 2.707480 0.000000 13 C 6.446006 5.229269 0.000000 14 C 7.483510 6.459345 1.401942 0.000000 15 C 7.012970 5.502561 1.396514 2.384881 0.000000 16 C 8.787769 7.640664 2.436953 1.389040 2.763583 17 C 8.390337 6.850459 2.438882 2.769971 1.391498 18 C 9.192962 7.813903 2.822261 2.408388 2.404447 19 H 7.391509 6.630743 2.144351 1.082884 3.367987 20 H 6.521303 4.849686 2.144586 3.373394 1.086041 21 H 9.608582 8.574030 3.414191 2.147155 3.847205 22 H 8.948702 7.283356 3.414907 3.853423 2.150620 23 H 10.258362 8.844828 3.905524 3.391274 3.388922 24 H 3.320127 1.093494 4.732785 5.863326 5.150253 25 H 3.552776 1.088602 5.254470 6.578610 5.245708 26 C 1.534889 2.469369 6.964489 7.996924 7.542818 27 C 2.458068 1.536896 6.696099 7.868402 7.034753 28 H 6.525828 6.524117 7.401685 8.554756 6.869920 29 H 3.248355 3.075039 6.907691 8.236028 6.818785 30 H 4.215434 4.359766 3.929213 4.943317 4.153908 31 H 2.178822 3.439798 8.048298 9.065479 8.623153 32 H 2.162830 2.778780 6.695808 7.598988 7.431374 33 H 2.767720 2.170104 7.344544 8.589510 7.533736 34 H 1.092684 3.235628 7.141472 8.245113 7.563271 35 H 1.088913 3.605248 6.595515 7.483549 7.321695 36 H 5.428925 5.320983 7.944087 9.260925 7.526349 37 H 6.063151 6.161130 5.568758 6.525820 5.249805 38 H 3.429648 2.177587 7.159582 8.287872 7.499659 39 O 4.850267 3.412953 3.053807 3.800820 3.945790 40 O 5.074193 4.793691 2.652647 2.907575 3.968680 41 C 5.310464 4.426504 3.787274 4.091737 4.935938 42 C 4.956010 4.808800 3.804705 3.977295 5.110037 43 H 6.395268 5.359538 3.805391 3.796988 4.960769 44 H 5.224941 4.414637 4.821724 5.177441 5.896919 45 H 5.859487 5.884482 4.409834 4.241711 5.783660 46 H 4.100676 4.432951 4.541938 4.898301 5.761308 16 17 18 19 20 16 C 0.000000 17 C 2.399391 0.000000 18 C 1.390425 1.387494 0.000000 19 H 2.141986 3.852813 3.386750 0.000000 20 H 3.849540 2.140198 3.382143 4.270881 0.000000 21 H 1.083638 3.382132 2.146627 2.466276 4.933167 22 H 3.383522 1.083479 2.145562 4.936264 2.462215 23 H 2.150425 2.148012 1.083263 4.281868 4.277715 24 H 7.062710 6.484976 7.334734 5.971399 4.649979 25 H 7.634425 6.518480 7.612725 6.918489 4.436416 26 C 9.317243 8.931758 9.737846 7.877503 7.035515 27 C 9.096718 8.386058 9.329964 7.932534 6.382218 28 H 9.151952 7.587188 8.715062 9.136233 6.089711 29 H 9.274950 8.036394 9.190009 8.565290 5.938014 30 H 5.915961 5.268586 6.057741 5.226845 3.817546 31 H 10.394044 10.011689 10.824697 8.912412 8.093861 32 H 8.949417 8.810842 9.494406 7.366217 7.058087 33 H 9.772551 8.856968 9.895551 8.732812 6.771038 34 H 9.500335 8.912803 9.801450 8.231787 6.970330 35 H 8.816909 8.680631 9.354466 7.258396 6.965325 36 H 10.070596 8.491863 9.727157 9.764062 6.582162 37 H 7.114797 5.954256 6.860163 7.037731 4.771250 38 H 9.495427 8.817017 9.735891 8.335136 6.871936 39 O 5.045424 5.162808 5.624369 3.731224 3.993103 40 O 4.282118 5.070024 5.198836 2.430752 4.362514 41 C 5.362401 6.041176 6.222410 3.642234 5.188973 42 C 5.328370 6.228581 6.321726 3.325152 5.434793 43 H 4.918230 5.875520 5.858748 3.286105 5.389138 44 H 6.429176 7.031299 7.262972 4.714315 6.041444 45 H 5.491897 6.764602 6.643371 3.368509 6.251083 46 H 6.274430 6.976332 7.197117 4.309811 5.925611 21 22 23 24 25 21 H 0.000000 22 H 4.280015 0.000000 23 H 2.475725 2.475691 0.000000 24 H 7.946777 7.011215 8.371528 0.000000 25 H 8.629885 6.801968 8.592815 1.764615 0.000000 26 C 10.130706 9.487945 10.809175 2.904151 3.423146 27 C 9.994612 8.813588 10.367465 2.188507 2.219017 28 H 10.113555 7.449774 9.397981 7.331838 6.056725 29 H 10.279104 8.206869 10.138958 4.148461 2.825874 30 H 6.790525 5.757185 7.006539 4.691054 4.464786 31 H 11.194675 10.551445 11.896206 3.916447 4.295616 32 H 9.691496 9.459301 10.571935 2.790921 3.839798 33 H 10.714463 9.182475 10.910512 3.065875 2.446486 34 H 10.359809 9.378343 10.844501 4.066829 3.851046 35 H 9.555075 9.325938 10.422552 4.022113 4.505626 36 H 11.096706 8.414109 10.533592 6.318751 4.807796 37 H 7.990420 6.061092 7.580456 6.697272 5.928081 38 H 10.370795 9.238408 10.757711 2.433671 2.711903 39 O 5.783504 5.963822 6.665176 2.479821 3.876562 40 O 4.845137 6.048816 6.239338 4.242134 5.351481 41 C 5.880500 6.954612 7.231885 3.484615 5.083746 42 C 5.778504 7.205289 7.346677 4.111916 5.560256 43 H 5.303686 6.822720 6.794561 4.370862 5.906467 44 H 6.927918 7.901252 8.264359 3.443092 5.179731 45 H 5.742125 7.795202 7.604899 5.166957 6.649380 46 H 6.774148 7.901662 8.245557 3.886612 5.320211 26 27 28 29 30 26 C 0.000000 27 C 1.531655 0.000000 28 H 7.664809 7.267041 0.000000 29 H 3.835662 3.219125 4.274925 0.000000 30 H 5.438839 5.482676 4.282201 4.292607 0.000000 31 H 1.089201 2.187927 8.242231 4.298465 6.333518 32 H 1.093034 2.160483 8.413047 4.765886 5.693783 33 H 2.156022 1.092808 6.806620 2.564171 5.704025 34 H 2.175507 2.827138 5.990600 2.679405 4.429844 35 H 2.222124 3.432346 6.999372 4.181916 4.319208 36 H 6.251364 5.663135 2.471988 2.461119 4.947520 37 H 7.351083 7.200624 2.471754 4.947658 2.474107 38 H 2.186239 1.089242 8.217511 4.143530 6.422515 39 O 4.767915 4.562509 8.347817 6.138335 4.772767 40 O 5.604118 5.904561 8.069745 6.761388 3.861757 41 C 5.166145 5.305821 9.441453 7.178826 5.566461 42 C 5.182956 5.653980 9.051648 7.137796 4.906147 43 H 6.240322 6.299605 10.172094 8.126226 6.274505 44 H 4.796825 5.006464 9.996462 7.308556 6.257838 45 H 6.081308 6.659902 9.956790 8.184323 5.729314 46 H 4.351749 5.053538 8.809396 6.619262 4.770213 31 32 33 34 35 31 H 0.000000 32 H 1.762762 0.000000 33 H 2.465098 3.054668 0.000000 34 H 2.452006 3.062922 2.698733 0.000000 35 H 2.682106 2.471568 3.825175 1.768752 0.000000 36 H 6.648933 7.174216 4.941572 4.707298 6.169422 37 H 8.119181 7.829477 7.101106 5.885365 6.269925 38 H 2.605210 2.472485 1.758983 3.849504 4.309343 39 O 5.806887 4.221211 5.491358 5.787929 5.089313 40 O 6.599818 5.096672 6.728503 5.973404 4.862969 41 C 6.110349 4.377642 6.325220 6.351575 5.298459 42 C 6.096945 4.446992 6.605230 5.981463 4.668948 43 H 7.178123 5.438757 7.314686 7.426860 6.373725 44 H 5.635972 3.880775 6.081376 6.293810 5.229891 45 H 6.924229 5.273462 7.627085 6.886374 5.439379 46 H 5.194391 3.608684 5.985410 5.143172 3.702436 36 37 38 39 40 36 H 0.000000 37 H 4.284011 0.000000 38 H 6.533385 8.177005 0.000000 39 O 7.993729 7.013929 4.741906 0.000000 40 O 8.296214 6.182102 6.412940 2.469954 0.000000 41 C 9.129688 7.939236 5.417241 1.418375 2.344645 42 C 8.969911 7.334750 6.006621 2.368776 1.407736 43 H 9.988123 8.564881 6.337484 2.060476 2.792938 44 H 9.437681 8.663191 4.955191 2.060590 3.282684 45 H 9.984195 8.109997 6.971046 3.297317 2.053978 46 H 8.559605 7.238980 5.473874 2.827755 2.065340 41 42 43 44 45 41 C 0.000000 42 C 1.531849 0.000000 43 H 1.095512 2.170940 0.000000 44 H 1.092375 2.191344 1.775718 0.000000 45 H 2.183745 1.092449 2.401157 2.712098 0.000000 46 H 2.174752 1.096228 3.056013 2.415462 1.777514 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3067428 0.1706180 0.1235240 Leave Link 202 at Mon Mar 12 11:09:53 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2321.8453564760 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035344950 Hartrees. Nuclear repulsion after empirical dispersion term = 2321.8418219810 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3699 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.70% GePol: Cavity surface area = 402.817 Ang**2 GePol: Cavity volume = 508.164 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085280922 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2321.8332938888 Hartrees. Leave Link 301 at Mon Mar 12 11:09:53 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= 61075 NPrTT= 188181 LenC2= 51823 LenP2D= 110491. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.91D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 11:09:57 2018, MaxMem= 3087007744 cpu: 39.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 11:09:57 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000071 -0.000184 0.000029 Rot= 1.000000 -0.000009 0.000039 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= -1555.74598107321 Leave Link 401 at Mon Mar 12 11:10:07 2018, MaxMem= 3087007744 cpu: 116.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1816. Iteration 1 A*A^-1 deviation from orthogonality is 8.70D-15 for 1973 19. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-10 for 1857 1856. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 537. Iteration 2 A*A^-1 deviation from orthogonality is 1.08D-14 for 1726 367. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 68. Iteration 2 A^-1*A deviation from orthogonality is 9.16D-16 for 1250 503. E= -1556.36696496599 DIIS: error= 2.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36696496599 IErMin= 1 ErrMin= 2.38D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.28D-04 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= 0.703 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=2.34D-03 OVMax= 3.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.33D-05 CP: 1.00D+00 E= -1556.36714394666 Delta-E= -0.000178980670 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36714394666 IErMin= 2 ErrMin= 6.27D-05 ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01 0.987D+00 Coeff: 0.131D-01 0.987D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.49D-06 MaxDP=5.71D-04 DE=-1.79D-04 OVMax= 1.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.16D-06 CP: 1.00D+00 1.07D+00 E= -1556.36715006298 Delta-E= -0.000006116321 Rises=F Damp=F DIIS: error= 8.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36715006298 IErMin= 2 ErrMin= 6.27D-05 ErrMax= 8.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-01 0.558D+00 0.508D+00 Coeff: -0.667D-01 0.558D+00 0.508D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=3.79D-04 DE=-6.12D-06 OVMax= 4.88D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.93D-06 CP: 1.00D+00 1.11D+00 7.60D-01 E= -1556.36715865239 Delta-E= -0.000008589411 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36715865239 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.155D-01 0.119D+00 0.880D+00 Coeff: -0.140D-01 0.155D-01 0.119D+00 0.880D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.18D-04 DE=-8.59D-06 OVMax= 2.43D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.61D-07 CP: 1.00D+00 1.11D+00 8.54D-01 1.13D+00 E= -1556.36715899378 Delta-E= -0.000000341392 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36715899378 IErMin= 5 ErrMin= 4.63D-06 ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-03-0.427D-01-0.471D-02 0.285D+00 0.761D+00 Coeff: 0.736D-03-0.427D-01-0.471D-02 0.285D+00 0.761D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=4.06D-05 DE=-3.41D-07 OVMax= 7.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 8.74D-01 1.20D+00 1.04D+00 E= -1556.36715903392 Delta-E= -0.000000040145 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36715903392 IErMin= 6 ErrMin= 3.40D-06 ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-09 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.206D-01-0.169D-01 0.166D-01 0.357D+00 0.662D+00 Coeff: 0.191D-02-0.206D-01-0.169D-01 0.166D-01 0.357D+00 0.662D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.89D-05 DE=-4.01D-08 OVMax= 3.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.11D+00 8.83D-01 1.22D+00 1.13D+00 CP: 9.93D-01 E= -1556.36715904248 Delta-E= -0.000000008552 Rises=F Damp=F DIIS: error= 9.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36715904248 IErMin= 7 ErrMin= 9.78D-07 ErrMax= 9.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-10 BMatP= 7.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-03-0.205D-02-0.552D-02-0.272D-01 0.432D-01 0.243D+00 Coeff-Com: 0.748D+00 Coeff: 0.547D-03-0.205D-02-0.552D-02-0.272D-01 0.432D-01 0.243D+00 Coeff: 0.748D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=5.59D-06 DE=-8.55D-09 OVMax= 1.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 1.11D+00 8.84D-01 1.22D+00 1.16D+00 CP: 1.08D+00 9.87D-01 E= -1556.36715904302 Delta-E= -0.000000000541 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36715904302 IErMin= 8 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-11 BMatP= 5.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-04 0.230D-02 0.224D-03-0.144D-01-0.350D-01 0.212D-02 Coeff-Com: 0.293D+00 0.752D+00 Coeff: -0.490D-04 0.230D-02 0.224D-03-0.144D-01-0.350D-01 0.212D-02 Coeff: 0.293D+00 0.752D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.50D-06 DE=-5.41D-10 OVMax= 4.99D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.11D+00 8.84D-01 1.22D+00 1.17D+00 CP: 1.11D+00 1.10D+00 1.05D+00 E= -1556.36715904322 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36715904322 IErMin= 9 ErrMin= 5.48D-08 ErrMax= 5.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 7.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-04 0.980D-03 0.501D-03-0.332D-02-0.161D-01-0.167D-01 Coeff-Com: 0.520D-01 0.265D+00 0.718D+00 Coeff: -0.551D-04 0.980D-03 0.501D-03-0.332D-02-0.161D-01-0.167D-01 Coeff: 0.520D-01 0.265D+00 0.718D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=5.34D-07 DE=-1.98D-10 OVMax= 1.02D-06 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.36715904 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0037 KE= 1.550658429462D+03 PE=-8.302074773483D+03 EE= 2.873215891089D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 11:31:58 2018, MaxMem= 3087007744 cpu: 15661.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 11:31:58 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.54145970D+02 Leave Link 801 at Mon Mar 12 11:31:58 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 11:31:58 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 Mon Mar 12 11:31:59 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 11:31:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 11:31:59 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= 61075 NPrTT= 188181 LenC2= 51823 LenP2D= 110491. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Mon Mar 12 11:32:25 2018, MaxMem= 3087007744 cpu: 307.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 11:32:25 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 Mon Mar 12 11:38:06 2018, MaxMem= 3087007744 cpu: 4092.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.90277008D+00 1.00253198D+00 1.88576529D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001327633 0.000470362 -0.000908754 2 6 -0.000291431 0.000124066 -0.000188284 3 6 -0.000127621 0.000000802 -0.000037427 4 6 -0.000249646 0.000202678 -0.000181737 5 6 0.000061029 -0.000008670 0.000093815 6 6 -0.000035388 0.000188345 -0.000044021 7 6 0.000103640 0.000084152 0.000091089 8 8 -0.001179089 0.000734587 -0.000758264 9 14 0.001521387 -0.000158655 -0.000018453 10 1 -0.000021763 -0.000125735 -0.000077942 11 6 -0.001024342 -0.000246480 0.000201291 12 6 -0.000130372 0.000004295 -0.000168721 13 6 0.000655650 0.000336042 0.000503836 14 6 0.000642045 0.000232791 0.000473518 15 6 0.000487811 0.000184863 0.000321671 16 6 0.000601950 -0.000031341 0.000242700 17 6 0.000453389 -0.000036163 0.000154607 18 6 0.000485005 -0.000164999 0.000087601 19 1 0.000055771 0.000028257 0.000043839 20 1 0.000035691 0.000013689 0.000019879 21 1 0.000053704 -0.000013272 0.000014861 22 1 0.000032285 -0.000013967 0.000003223 23 1 0.000044290 -0.000033645 -0.000006364 24 1 -0.000002521 -0.000003707 -0.000019206 25 1 -0.000002180 -0.000007397 -0.000018113 26 6 -0.000613061 -0.000094632 0.000229049 27 6 -0.000147846 0.000068464 0.000259859 28 1 0.000020374 0.000002886 0.000015234 29 1 -0.000014211 -0.000002577 -0.000004276 30 1 -0.000026871 0.000028302 -0.000025893 31 1 -0.000065574 -0.000005114 0.000043353 32 1 -0.000042347 -0.000004468 -0.000008339 33 1 -0.000016920 0.000000730 0.000045248 34 1 -0.000098413 -0.000041448 0.000054609 35 1 -0.000114000 -0.000022871 -0.000028879 36 1 0.000011548 -0.000008566 0.000017035 37 1 0.000000956 0.000020753 -0.000003960 38 1 0.000007092 0.000014878 0.000026225 39 8 0.000283623 -0.000442945 0.000023352 40 8 0.000148916 -0.000493685 -0.000175035 41 6 -0.000094914 -0.000306947 -0.000123577 42 6 -0.000042019 -0.000367018 -0.000123122 43 1 -0.000009663 0.000001067 -0.000009507 44 1 -0.000028039 -0.000034626 -0.000012993 45 1 -0.000002390 -0.000030387 -0.000007795 46 1 0.000002100 -0.000042694 -0.000015228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521387 RMS 0.000312391 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 11:38:06 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 8 Step number 1 out of a maximum of 500 Point Number: 8 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.935216 -0.113005 0.379694 2 6 1.892812 1.674307 0.536396 3 6 2.923291 2.458497 0.019551 4 6 0.808244 2.273904 1.167800 5 6 2.862939 3.837936 0.131417 6 6 0.753718 3.656237 1.280629 7 6 1.777428 4.435681 0.761758 8 8 0.644794 -0.720545 0.915171 9 14 -1.027619 -0.930433 -0.157598 10 1 -0.366809 0.154803 -0.975346 11 6 3.426232 -0.779533 1.172941 12 6 2.370439 -0.608784 -1.314346 13 6 -2.776580 -0.204123 -0.483868 14 6 -3.958435 -0.812930 -0.038880 15 6 -2.913641 0.926206 -1.292462 16 6 -5.208945 -0.322130 -0.392112 17 6 -4.159953 1.433899 -1.646327 18 6 -5.313224 0.807041 -1.196711 19 1 -3.886747 -1.686642 0.596829 20 1 -2.019821 1.422580 -1.658773 21 1 -6.105585 -0.817461 -0.038622 22 1 -4.230916 2.315673 -2.271920 23 1 -6.287271 1.194195 -1.470212 24 1 1.669255 -1.406862 -1.573462 25 1 2.230304 0.204216 -2.024591 26 6 3.977439 -1.781155 0.148828 27 6 3.812922 -1.132202 -1.228764 28 1 1.731203 5.513850 0.846402 29 1 3.770852 1.997531 -0.476593 30 1 0.010313 1.659163 1.565547 31 1 5.015974 -2.030082 0.362934 32 1 3.397243 -2.706517 0.191246 33 1 4.518959 -0.303662 -1.325012 34 1 4.128193 0.044385 1.322501 35 1 3.188339 -1.207793 2.145429 36 1 3.659591 4.447782 -0.274108 37 1 -0.091353 4.122729 1.769789 38 1 4.020166 -1.833103 -2.036376 39 8 -0.603977 -2.265869 -1.079462 40 8 -1.531684 -1.859581 1.173306 41 6 -0.872566 -3.476676 -0.391279 42 6 -0.934993 -3.132499 1.100098 43 1 -1.832557 -3.882412 -0.728833 44 1 -0.090440 -4.206236 -0.613323 45 1 -1.537069 -3.856527 1.653932 46 1 0.071810 -3.110543 1.533207 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 2.15265 # 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 Mon Mar 12 11:38:06 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 1.928718 -0.110582 0.375308 2 6 0 1.889130 1.675951 0.533906 3 6 0 2.921680 2.458630 0.018979 4 6 0 0.805115 2.276513 1.165374 5 6 0 2.863722 3.837983 0.132601 6 6 0 0.753233 3.658743 1.280041 7 6 0 1.778805 4.436858 0.762896 8 8 0 0.633533 -0.713687 0.908302 9 14 0 -1.019520 -0.931817 -0.157514 10 1 0 -0.363836 0.144487 -0.994740 11 6 0 3.413472 -0.782586 1.175272 12 6 0 2.368631 -0.608673 -1.316448 13 6 0 -2.768752 -0.200017 -0.477536 14 6 0 -3.950290 -0.809938 -0.032847 15 6 0 -2.907286 0.928540 -1.288381 16 6 0 -5.201353 -0.322434 -0.388888 17 6 0 -4.154168 1.433530 -1.644309 18 6 0 -5.306934 0.805112 -1.195530 19 1 0 -3.877643 -1.682619 0.604061 20 1 0 -2.013951 1.424970 -1.655748 21 1 0 -6.097406 -0.819407 -0.036178 22 1 0 -4.225911 2.314018 -2.271641 23 1 0 -6.281361 1.189574 -1.471487 24 1 0 1.668551 -1.407458 -1.576473 25 1 0 2.229875 0.203360 -2.028020 26 6 0 3.969526 -1.782333 0.151810 27 6 0 3.810968 -1.131455 -1.225529 28 1 0 1.734515 5.515000 0.848867 29 1 0 3.768738 1.996695 -0.477073 30 1 0 0.005517 1.663035 1.561638 31 1 0 5.007151 -2.031121 0.370330 32 1 0 3.389467 -2.707932 0.190187 33 1 0 4.517263 -0.302709 -1.317956 34 1 0 4.115508 0.040122 1.331116 35 1 0 3.169355 -1.212871 2.145314 36 1 0 3.661768 4.446903 -0.271543 37 1 0 -0.091312 4.126176 1.769185 38 1 0 4.021454 -1.831298 -2.033201 39 8 0 -0.601349 -2.270189 -1.079400 40 8 0 -1.530293 -1.864355 1.171508 41 6 0 -0.873738 -3.480668 -0.392889 42 6 0 -0.935390 -3.137246 1.098465 43 1 0 -1.835126 -3.883065 -0.730659 44 1 0 -0.094041 -4.212707 -0.615610 45 1 0 -1.537287 -3.861331 1.652599 46 1 0 0.072094 -3.117073 1.530939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793996 0.000000 3 C 2.777372 1.394237 0.000000 4 C 2.754072 1.390869 2.413967 0.000000 5 C 4.065009 2.405256 1.385238 2.782565 0.000000 6 C 4.050693 2.403839 2.780775 1.387948 2.408922 7 C 4.566389 2.772583 2.402699 2.403570 1.390312 8 O 1.524901 2.725264 4.011248 3.006131 5.127685 9 Si 3.106515 3.967211 5.201859 3.920804 6.157493 10 H 2.682890 3.123779 4.144575 3.252395 5.032886 11 C 1.815496 2.963001 3.476256 4.020163 4.768547 12 C 1.817597 2.978799 3.390808 4.114405 4.702936 13 C 4.775099 5.122318 6.300472 4.648105 6.957189 14 C 5.934512 6.371788 7.609875 5.794461 8.249927 15 C 5.218675 5.185071 6.166621 4.649716 6.617294 16 C 7.174037 7.424288 8.595600 6.726657 9.089910 17 C 6.592772 6.428440 7.340640 5.761894 7.628210 18 C 7.460609 7.452023 8.480521 6.715357 8.816000 19 H 6.019756 6.673873 7.982672 6.157760 8.726128 20 H 4.693373 4.482367 5.313531 4.078110 5.728221 21 H 8.067864 8.386690 9.596483 7.659846 10.100573 22 H 7.124921 6.758103 7.507058 6.093086 7.639748 23 H 8.515073 8.427045 9.408930 7.638888 9.655035 24 H 2.357759 3.742962 4.366055 4.672782 5.644822 25 H 2.442384 2.974575 3.123306 4.065178 4.275574 26 C 2.647565 4.053859 4.370514 5.245478 5.728099 27 C 2.673523 3.830223 3.902351 5.134766 5.238045 28 H 5.648818 3.855049 3.382229 3.384045 2.144885 29 H 2.924524 2.158213 1.084877 3.399852 2.140350 30 H 2.872594 2.145786 3.393637 1.082929 3.865472 31 H 3.628394 4.846772 4.962913 6.070001 6.252774 32 H 2.985680 4.646244 5.190520 5.698645 6.567246 33 H 3.099132 3.775126 3.458074 5.157457 4.688672 34 H 2.391303 2.875455 2.999351 3.998452 4.174584 35 H 2.426343 3.546957 4.250008 4.327322 5.445691 36 H 4.918592 3.386617 2.141346 3.864686 1.082125 37 H 4.896277 3.384031 3.862907 2.142293 3.390233 38 H 3.625096 4.841244 4.881027 6.119627 6.178332 39 O 3.630608 4.937333 5.998324 5.262095 7.126389 40 O 3.959093 4.963140 6.311623 4.754046 7.273469 41 C 4.449873 5.923099 7.060460 6.196116 8.234524 42 C 4.229276 5.609234 6.881578 5.687058 8.001248 43 H 5.442547 6.809689 7.962805 6.964640 9.079591 44 H 4.679840 6.319070 7.348742 6.788988 8.609401 45 H 5.264294 6.607064 7.905252 6.587668 8.997706 46 H 3.717732 5.221952 6.441633 5.455431 7.623735 6 7 8 9 10 6 C 0.000000 7 C 1.387335 0.000000 8 O 4.389836 5.278343 0.000000 9 Si 5.126642 6.123761 1.978921 0.000000 10 H 4.332720 5.109270 2.313607 1.513043 0.000000 11 C 5.178151 5.484960 2.793579 4.631415 4.453816 12 C 5.249962 5.488984 2.823315 3.595430 2.852565 13 C 5.512122 6.612077 3.709440 1.922956 2.483909 14 C 6.619359 7.809264 4.680434 2.935951 3.833903 15 C 5.239294 6.202860 4.478808 2.881571 2.677704 16 C 7.354740 8.526434 5.990132 4.232330 4.897616 17 C 6.130741 7.072113 5.835105 4.198982 4.055883 18 C 7.141238 8.199555 6.482439 4.740920 4.991088 19 H 7.101557 8.334784 4.624078 3.051650 4.270985 20 H 4.611497 5.413530 4.261148 2.964464 2.190764 21 H 8.289603 9.502712 6.797703 5.080579 5.892517 22 H 6.262157 7.054891 6.549293 5.028512 4.610094 23 H 7.946900 8.972380 7.556557 5.823555 6.027984 24 H 5.887603 6.296096 2.779692 3.076590 2.622507 25 H 5.006337 5.090696 3.465728 3.917396 2.792575 26 C 6.420494 6.622010 3.583732 5.070467 4.879062 27 C 6.210767 6.252170 3.850177 4.951174 4.371531 28 H 2.143482 1.082471 6.325522 7.082299 6.053459 29 H 3.865633 3.384043 4.369776 5.621896 4.558160 30 H 2.149704 3.387718 2.543631 3.277109 2.996244 31 H 7.162258 7.239549 4.599302 6.148809 5.953503 32 H 6.976536 7.346444 3.476762 4.765988 4.860826 33 H 6.050670 5.855988 4.495385 5.691956 4.912187 34 H 4.939830 5.011421 3.587639 5.434077 5.048269 35 H 5.506266 5.980313 2.865270 4.788390 4.917906 36 H 3.389423 2.148422 6.098683 7.131486 5.936269 37 H 1.082133 2.146270 4.968983 5.491542 4.854626 38 H 7.197179 7.220624 4.623798 5.453319 4.920660 39 O 6.523349 7.351439 2.810443 1.678088 2.427806 40 O 5.977532 7.128982 2.464844 1.702003 3.176271 41 C 7.511119 8.429652 3.408981 2.563843 3.709983 42 C 7.004990 8.052734 2.893324 2.539386 3.934203 43 H 8.223222 9.193058 4.338828 3.115056 4.295999 44 H 8.140705 8.956718 3.885204 3.439564 4.381971 45 H 7.869993 8.980422 3.895395 3.482333 4.942870 46 H 6.814586 7.782328 2.545419 2.969485 4.148116 11 12 13 14 15 11 C 0.000000 12 C 2.707510 0.000000 13 C 6.425812 5.221444 0.000000 14 C 7.462258 6.451116 1.402064 0.000000 15 C 6.996393 5.495372 1.396532 2.384644 0.000000 16 C 8.767757 7.631970 2.437292 1.389095 2.763470 17 C 8.374389 6.842879 2.439101 2.769751 1.391552 18 C 9.175346 7.805620 2.822795 2.408465 2.404614 19 H 7.368629 6.622511 2.144201 1.082821 3.367652 20 H 6.507296 4.843331 2.144410 3.373133 1.086024 21 H 9.587793 8.564887 3.414437 2.147140 3.847103 22 H 8.934783 7.276160 3.415040 3.853215 2.150610 23 H 10.241315 8.836294 3.906063 3.391404 3.389108 24 H 3.317728 1.093519 4.728132 5.857575 5.145693 25 H 3.554443 1.088570 5.249094 6.572817 5.240551 26 C 1.534980 2.469033 6.950122 7.981424 7.530838 27 C 2.458365 1.536849 6.687286 7.858943 7.027266 28 H 6.525721 6.526107 7.395957 8.549810 6.866568 29 H 3.252823 3.074540 6.896689 8.225443 6.809440 30 H 4.212422 4.362149 3.914814 4.930151 4.140835 31 H 2.178666 3.439530 8.033461 9.049287 8.610995 32 H 2.162851 2.778298 6.682750 7.584468 7.420188 33 H 2.768541 2.170307 7.335044 8.579524 7.526006 34 H 1.092699 3.237609 7.121933 8.224360 7.547893 35 H 1.088908 3.604166 6.570109 7.456278 7.300785 36 H 5.431619 5.321925 7.936492 9.253906 7.520991 37 H 6.060708 6.163704 5.561690 6.519528 5.244359 38 H 3.429831 2.177239 7.154584 8.282107 7.495258 39 O 4.838935 3.411394 3.057039 3.800397 3.948783 40 O 5.060736 4.792523 2.650122 2.901492 3.968303 41 C 5.302730 4.428800 3.789579 4.089939 4.937442 42 C 4.946001 4.810618 3.804249 3.973142 5.110384 43 H 6.386966 5.360631 3.807961 3.795388 4.961061 44 H 5.222608 4.420971 4.824398 5.175820 5.899100 45 H 5.849490 5.886529 4.411258 4.239612 5.785250 46 H 4.091594 4.435512 4.540220 4.893657 5.761272 16 17 18 19 20 16 C 0.000000 17 C 2.399184 0.000000 18 C 1.390388 1.387509 0.000000 19 H 2.142023 3.852534 3.386769 0.000000 20 H 3.849401 2.140265 3.382271 4.270502 0.000000 21 H 1.083650 3.382009 2.146627 2.466250 4.933036 22 H 3.383360 1.083491 2.145558 4.935996 2.462214 23 H 2.150489 2.148100 1.083269 4.281968 4.277868 24 H 7.055722 6.479187 7.327890 5.965795 4.646477 25 H 7.627999 6.512800 7.606487 6.912781 4.431815 26 C 9.302080 8.919766 9.724346 7.860823 7.025386 27 C 9.087157 8.378420 9.321338 7.922494 6.375742 28 H 9.149532 7.586232 8.714620 9.130277 6.087071 29 H 9.265456 8.028203 9.181714 8.554142 5.929219 30 H 5.904078 5.256782 6.046499 5.214335 3.806113 31 H 10.378323 9.999618 10.810943 8.894698 8.083652 32 H 8.934659 8.799063 9.480985 7.350745 7.048779 33 H 9.762943 8.849562 9.887219 8.721969 6.764299 34 H 9.481233 8.898443 9.785273 8.208953 6.957688 35 H 8.791121 8.660177 9.331718 7.228852 6.947873 36 H 10.065549 8.488449 9.723889 9.756047 6.577377 37 H 7.110551 5.950554 6.857238 7.031068 4.766888 38 H 9.488973 8.811988 9.729911 8.329045 6.868178 39 O 5.042876 5.163253 5.622588 3.730064 3.997727 40 O 4.276569 5.068490 5.195377 2.421792 4.364283 41 C 5.357491 6.039587 6.218148 3.640101 5.192319 42 C 5.322954 6.226985 6.317832 3.319221 5.437169 43 H 4.911862 5.871873 5.852227 3.285622 5.391012 44 H 6.424194 7.030138 7.258724 4.712174 6.045771 45 H 5.487882 6.764113 6.640615 3.365038 6.254386 46 H 6.269370 6.975062 7.193825 4.303160 5.927623 21 22 23 24 25 21 H 0.000000 22 H 4.279969 0.000000 23 H 2.475874 2.475782 0.000000 24 H 7.939043 7.005521 8.364012 0.000000 25 H 8.623056 6.796427 8.586239 1.764572 0.000000 26 C 10.114628 9.477257 10.795740 2.902065 3.423597 27 C 9.984378 8.806649 10.358706 2.188445 2.219364 28 H 10.111726 7.450539 9.399341 7.335329 6.060972 29 H 10.269645 8.199731 10.131377 4.148220 2.826586 30 H 6.779469 5.746546 6.996346 4.694821 4.468116 31 H 11.177866 10.540858 11.882579 3.914748 4.296306 32 H 9.675667 9.448522 10.558249 2.788167 3.839363 33 H 10.704257 9.176049 10.902328 3.066343 2.447946 34 H 10.339821 9.366416 10.829160 4.066591 3.855652 35 H 9.528199 9.307975 10.400434 4.017708 4.506112 36 H 11.091930 8.412198 10.531661 6.320546 4.810737 37 H 7.986945 6.058639 7.579070 6.701615 5.932551 38 H 10.363559 9.233609 10.751241 2.434008 2.711017 39 O 5.779250 5.964382 6.662299 2.478675 3.877390 40 O 4.838279 6.048177 6.235748 4.241787 5.352690 41 C 5.873352 6.953068 7.226127 3.487449 5.087055 42 C 5.771153 7.204265 7.342032 4.114362 5.563584 43 H 5.294841 6.818674 6.785978 4.372618 5.908151 44 H 6.920305 7.900186 8.258335 3.449552 5.186244 45 H 5.735848 7.795082 7.601170 5.169700 6.652833 46 H 6.767412 7.901217 8.241855 3.889405 5.324236 26 27 28 29 30 26 C 0.000000 27 C 1.531615 0.000000 28 H 7.663696 7.265683 0.000000 29 H 3.836256 3.216722 4.274886 0.000000 30 H 5.437972 5.482603 4.281952 4.292959 0.000000 31 H 1.089180 2.187926 8.239120 4.298263 6.331062 32 H 1.093012 2.160368 8.413640 4.766822 5.695379 33 H 2.156273 1.092801 6.803275 2.560202 5.701935 34 H 2.175641 2.828740 5.989656 2.686629 4.424818 35 H 2.222300 3.432329 7.000271 4.187779 4.315250 36 H 6.251186 5.661311 2.471934 2.461139 4.947590 37 H 7.349611 7.199916 2.471732 4.947762 2.473765 38 H 2.186177 1.089228 8.216112 4.139919 6.423471 39 O 4.758863 4.559233 8.353660 6.137325 4.776360 40 O 5.594150 5.900169 8.075763 6.760566 3.866962 41 C 5.161225 5.306464 9.448120 7.180611 5.572337 42 C 5.175920 5.652615 9.058259 7.139222 4.913506 43 H 6.235849 6.300368 10.176486 8.126450 6.277087 44 H 4.796689 5.011507 10.005828 7.314159 6.266950 45 H 6.074504 6.658805 9.963245 8.185712 5.736475 46 H 4.344365 5.051730 8.817117 6.621776 4.780671 31 32 33 34 35 31 H 0.000000 32 H 1.762789 0.000000 33 H 2.465301 3.054752 0.000000 34 H 2.451160 3.062785 2.701207 0.000000 35 H 2.682834 2.471069 3.826159 1.768649 0.000000 36 H 6.647320 7.174887 4.938185 4.711063 6.173874 37 H 8.115628 7.830331 7.098199 5.880908 6.267283 38 H 2.605474 2.472114 1.758973 3.850933 4.309120 39 O 5.797770 4.210710 5.488904 5.779002 5.072958 40 O 6.588465 5.087106 6.723771 5.960501 4.843492 41 C 6.104797 4.371729 6.325983 6.345135 5.285071 42 C 6.088308 4.440008 6.603417 5.971714 4.652746 43 H 7.173467 5.433716 7.315512 7.419728 6.359716 44 H 5.635029 3.879237 6.086500 6.292583 5.222209 45 H 6.915458 5.267057 7.625324 6.875957 5.423061 46 H 5.184698 3.601385 5.983007 5.133908 3.687339 36 37 38 39 40 36 H 0.000000 37 H 4.284045 0.000000 38 H 6.530591 8.177070 0.000000 39 O 7.996632 7.020545 4.740534 0.000000 40 O 8.298908 6.189859 6.410393 2.468648 0.000000 41 C 9.134108 7.946750 5.419774 1.418010 2.343260 42 C 8.973857 7.343000 6.006924 2.367798 1.406946 43 H 9.990746 8.569601 6.340812 2.060388 2.790403 44 H 9.445281 8.673190 4.961650 2.060543 3.281976 45 H 9.987956 8.118171 6.971783 3.297201 2.054120 46 H 8.564371 7.249009 5.473003 2.825705 2.065463 41 42 43 44 45 41 C 0.000000 42 C 1.531625 0.000000 43 H 1.095573 2.170591 0.000000 44 H 1.092435 2.191469 1.775748 0.000000 45 H 2.183855 1.092540 2.401895 2.711309 0.000000 46 H 2.174377 1.096570 3.055988 2.415717 1.777310 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3066148 0.1711121 0.1237355 Leave Link 202 at Mon Mar 12 11:38:07 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2323.1145076378 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035370563 Hartrees. Nuclear repulsion after empirical dispersion term = 2323.1109705815 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3706 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.47D-09 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 257 GePol: Fraction of low-weight points (<1% of avg) = 6.93% GePol: Cavity surface area = 402.643 Ang**2 GePol: Cavity volume = 507.868 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085240384 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2323.1024465431 Hartrees. Leave Link 301 at Mon Mar 12 11:38:08 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= 61075 NPrTT= 188181 LenC2= 51845 LenP2D= 110527. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.90D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 11:38:11 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 11:38:11 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000071 -0.000186 0.000035 Rot= 1.000000 -0.000007 0.000037 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= -1555.74620254365 Leave Link 401 at Mon Mar 12 11:38:21 2018, MaxMem= 3087007744 cpu: 115.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 6.62D-15 for 2390 1143. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-08 for 2718 2611. Iteration 2 A*A^-1 deviation from unit magnitude is 1.01D-14 for 2314. Iteration 2 A*A^-1 deviation from orthogonality is 1.19D-14 for 2119 668. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 555. Iteration 2 A^-1*A deviation from orthogonality is 1.20D-15 for 2193 681. E= -1556.36723278876 DIIS: error= 2.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36723278876 IErMin= 1 ErrMin= 2.56D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=2.34D-03 OVMax= 3.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.27D-05 CP: 1.00D+00 E= -1556.36739960485 Delta-E= -0.000166816092 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36739960485 IErMin= 2 ErrMin= 5.94D-05 ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-06 BMatP= 1.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01 0.989D+00 Coeff: 0.109D-01 0.989D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.22D-06 MaxDP=5.70D-04 DE=-1.67D-04 OVMax= 1.22D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.89D-06 CP: 1.00D+00 1.06D+00 E= -1556.36740534461 Delta-E= -0.000005739757 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36740534461 IErMin= 2 ErrMin= 5.94D-05 ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 9.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-01 0.559D+00 0.508D+00 Coeff: -0.660D-01 0.559D+00 0.508D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=3.65D-04 DE=-5.74D-06 OVMax= 4.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 1.00D+00 1.10D+00 7.56D-01 E= -1556.36741319705 Delta-E= -0.000007852442 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36741319705 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 9.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.122D-01 0.116D+00 0.885D+00 Coeff: -0.135D-01 0.122D-01 0.116D+00 0.885D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.17D-04 DE=-7.85D-06 OVMax= 2.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.27D-07 CP: 1.00D+00 1.11D+00 8.49D-01 1.13D+00 E= -1556.36741351289 Delta-E= -0.000000315843 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36741351289 IErMin= 5 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 2.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-03-0.433D-01-0.549D-02 0.283D+00 0.765D+00 Coeff: 0.853D-03-0.433D-01-0.549D-02 0.283D+00 0.765D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=4.12D-05 DE=-3.16D-07 OVMax= 7.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.84D-07 CP: 1.00D+00 1.11D+00 8.70D-01 1.20D+00 1.04D+00 E= -1556.36741354915 Delta-E= -0.000000036252 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36741354915 IErMin= 6 ErrMin= 3.28D-06 ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.204D-01-0.167D-01 0.176D-01 0.357D+00 0.661D+00 Coeff: 0.186D-02-0.204D-01-0.167D-01 0.176D-01 0.357D+00 0.661D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.82D-05 DE=-3.63D-08 OVMax= 3.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.11D+00 8.79D-01 1.22D+00 1.13D+00 CP: 9.99D-01 E= -1556.36741355685 Delta-E= -0.000000007707 Rises=F Damp=F DIIS: error= 9.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36741355685 IErMin= 7 ErrMin= 9.51D-07 ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-03-0.187D-02-0.541D-02-0.272D-01 0.422D-01 0.244D+00 Coeff-Com: 0.748D+00 Coeff: 0.524D-03-0.187D-02-0.541D-02-0.272D-01 0.422D-01 0.244D+00 Coeff: 0.748D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=5.59D-06 DE=-7.71D-09 OVMax= 1.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.11D+00 8.79D-01 1.22D+00 1.16D+00 CP: 1.08D+00 9.83D-01 E= -1556.36741355744 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36741355744 IErMin= 8 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 5.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-04 0.234D-02 0.228D-03-0.146D-01-0.355D-01 0.263D-02 Coeff-Com: 0.293D+00 0.752D+00 Coeff: -0.518D-04 0.234D-02 0.228D-03-0.146D-01-0.355D-01 0.263D-02 Coeff: 0.293D+00 0.752D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.50D-06 DE=-5.86D-10 OVMax= 5.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.11D+00 8.80D-01 1.23D+00 1.17D+00 CP: 1.11D+00 1.10D+00 1.05D+00 E= -1556.36741355733 Delta-E= 0.000000000111 Rises=F Damp=F DIIS: error= 5.11D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36741355744 IErMin= 9 ErrMin= 5.11D-08 ErrMax= 5.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-12 BMatP= 6.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-04 0.966D-03 0.487D-03-0.333D-02-0.159D-01-0.162D-01 Coeff-Com: 0.516D-01 0.260D+00 0.723D+00 Coeff: -0.536D-04 0.966D-03 0.487D-03-0.333D-02-0.159D-01-0.162D-01 Coeff: 0.516D-01 0.260D+00 0.723D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=5.27D-07 DE= 1.11D-10 OVMax= 9.98D-07 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.36741356 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0037 KE= 1.550658428396D+03 PE=-8.304590602535D+03 EE= 2.874462314038D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 12:00:18 2018, MaxMem= 3087007744 cpu: 15729.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 12:00:18 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.55222483D+02 Leave Link 801 at Mon Mar 12 12:00:18 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 12:00:18 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 Mon Mar 12 12:00:19 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 12:00:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 12:00:19 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= 61075 NPrTT= 188181 LenC2= 51845 LenP2D= 110527. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 297 Leave Link 701 at Mon Mar 12 12:00:45 2018, MaxMem= 3087007744 cpu: 309.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 12:00:45 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 Mon Mar 12 12:06:27 2018, MaxMem= 3087007744 cpu: 4094.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.95954843D+00 1.02407575D+00 2.08553071D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001345017 0.000517912 -0.000907609 2 6 -0.000299051 0.000146017 -0.000208606 3 6 -0.000133166 0.000018401 -0.000048039 4 6 -0.000259513 0.000226082 -0.000201960 5 6 0.000067407 0.000006550 0.000096060 6 6 -0.000036220 0.000210252 -0.000054297 7 6 0.000111835 0.000102072 0.000095748 8 8 -0.001149069 0.000764858 -0.000702754 9 14 0.001426749 -0.000255769 -0.000091570 10 1 -0.000015900 -0.000119861 -0.000077947 11 6 -0.001044784 -0.000232243 0.000208871 12 6 -0.000142481 0.000006405 -0.000167130 13 6 0.000672933 0.000332930 0.000509818 14 6 0.000658799 0.000248376 0.000496425 15 6 0.000515667 0.000192098 0.000332265 16 6 0.000621898 -0.000010432 0.000268475 17 6 0.000482457 -0.000022276 0.000169843 18 6 0.000514947 -0.000150787 0.000104605 19 1 0.000054994 0.000029638 0.000044656 20 1 0.000037448 0.000013020 0.000019078 21 1 0.000053699 -0.000010808 0.000017435 22 1 0.000034327 -0.000012701 0.000004288 23 1 0.000046078 -0.000031922 -0.000005300 24 1 -0.000002709 -0.000003909 -0.000019112 25 1 -0.000001576 -0.000008028 -0.000018329 26 6 -0.000653831 -0.000101730 0.000245295 27 6 -0.000165922 0.000058590 0.000275596 28 1 0.000021627 0.000003615 0.000016493 29 1 -0.000014576 -0.000000891 -0.000005538 30 1 -0.000027252 0.000029841 -0.000027992 31 1 -0.000068655 -0.000008010 0.000044512 32 1 -0.000047813 -0.000004741 -0.000007114 33 1 -0.000018212 -0.000000627 0.000047281 34 1 -0.000097999 -0.000042260 0.000055734 35 1 -0.000116585 -0.000019734 -0.000029604 36 1 0.000012161 -0.000007662 0.000018076 37 1 0.000000964 0.000022584 -0.000004789 38 1 0.000005904 0.000013526 0.000027592 39 8 0.000290682 -0.000493602 0.000007528 40 8 0.000166136 -0.000537501 -0.000199527 41 6 -0.000093137 -0.000346765 -0.000138502 42 6 -0.000027097 -0.000403715 -0.000140009 43 1 -0.000009090 -0.000001463 -0.000010302 44 1 -0.000027894 -0.000037259 -0.000014428 45 1 -0.000001147 -0.000031968 -0.000008642 46 1 0.000001988 -0.000046108 -0.000016574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426749 RMS 0.000316054 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 12:06:27 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 9 Step number 1 out of a maximum of 500 Point Number: 9 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.928718 -0.110582 0.375308 2 6 1.889130 1.675951 0.533906 3 6 2.921680 2.458630 0.018979 4 6 0.805115 2.276513 1.165374 5 6 2.863722 3.837983 0.132601 6 6 0.753233 3.658743 1.280041 7 6 1.778805 4.436858 0.762896 8 8 0.633533 -0.713687 0.908302 9 14 -1.019520 -0.931817 -0.157514 10 1 -0.363836 0.144487 -0.994740 11 6 3.413472 -0.782586 1.175272 12 6 2.368631 -0.608673 -1.316448 13 6 -2.768752 -0.200017 -0.477536 14 6 -3.950290 -0.809938 -0.032847 15 6 -2.907286 0.928540 -1.288381 16 6 -5.201353 -0.322434 -0.388888 17 6 -4.154168 1.433530 -1.644309 18 6 -5.306934 0.805112 -1.195530 19 1 -3.877643 -1.682619 0.604061 20 1 -2.013951 1.424970 -1.655748 21 1 -6.097406 -0.819407 -0.036178 22 1 -4.225911 2.314018 -2.271641 23 1 -6.281361 1.189574 -1.471487 24 1 1.668551 -1.407458 -1.576473 25 1 2.229875 0.203360 -2.028020 26 6 3.969526 -1.782333 0.151810 27 6 3.810968 -1.131455 -1.225529 28 1 1.734515 5.515000 0.848867 29 1 3.768738 1.996695 -0.477073 30 1 0.005517 1.663035 1.561638 31 1 5.007151 -2.031121 0.370330 32 1 3.389467 -2.707932 0.190187 33 1 4.517263 -0.302709 -1.317956 34 1 4.115508 0.040122 1.331116 35 1 3.169355 -1.212871 2.145314 36 1 3.661768 4.446903 -0.271543 37 1 -0.091312 4.126176 1.769185 38 1 4.021454 -1.831298 -2.033201 39 8 -0.601349 -2.270189 -1.079400 40 8 -1.530293 -1.864355 1.171508 41 6 -0.873738 -3.480668 -0.392889 42 6 -0.935390 -3.137246 1.098465 43 1 -1.835126 -3.883065 -0.730659 44 1 -0.094041 -4.212707 -0.615610 45 1 -1.537287 -3.861331 1.652599 46 1 0.072094 -3.117073 1.530939 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 2.42175 # 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 Mon Mar 12 12:06:27 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 1.922292 -0.107963 0.371027 2 6 0 1.885410 1.677834 0.531219 3 6 0 2.920050 2.458992 0.018270 4 6 0 0.801934 2.279369 1.162734 5 6 0 2.864566 3.838244 0.133790 6 6 0 0.752745 3.661486 1.279332 7 6 0 1.780262 4.438253 0.764065 8 8 0 0.622827 -0.706693 0.902146 9 14 0 -1.012081 -0.933688 -0.157859 10 1 0 -0.360914 0.133639 -1.013343 11 6 0 3.400738 -0.785384 1.177621 12 6 0 2.366713 -0.608542 -1.318477 13 6 0 -2.760955 -0.196008 -0.471306 14 6 0 -3.942143 -0.806825 -0.026662 15 6 0 -2.900726 0.930886 -1.284267 16 6 0 -5.193678 -0.322432 -0.385394 17 6 0 -4.148113 1.433341 -1.642126 18 6 0 -5.300403 0.803445 -1.194137 19 1 0 -3.868599 -1.678480 0.611429 20 1 0 -2.007808 1.427192 -1.652748 21 1 0 -6.089195 -0.820879 -0.033374 22 1 0 -4.220591 2.312556 -2.271172 23 1 0 -6.275163 1.185302 -1.472538 24 1 0 1.667683 -1.407988 -1.579375 25 1 0 2.229471 0.202490 -2.031434 26 6 0 3.961262 -1.783582 0.154962 27 6 0 3.808821 -1.130853 -1.222148 28 1 0 1.737984 5.516356 0.851492 29 1 0 3.766594 1.996104 -0.477721 30 1 0 0.000674 1.667125 1.557461 31 1 0 4.997876 -2.032605 0.377862 32 1 0 3.381019 -2.709199 0.189401 33 1 0 4.515457 -0.301984 -1.310735 34 1 0 4.103091 0.035863 1.339669 35 1 0 3.150215 -1.217507 2.145208 36 1 0 3.664061 4.446229 -0.268874 37 1 0 -0.091271 4.129868 1.768458 38 1 0 4.022523 -1.829693 -2.029826 39 8 0 -0.598715 -2.274894 -1.079499 40 8 0 -1.528763 -1.869483 1.169505 41 6 0 -0.874832 -3.485076 -0.394664 42 6 0 -0.935619 -3.142360 1.096640 43 1 0 -1.837605 -3.884154 -0.732609 44 1 0 -0.097542 -4.219525 -0.618121 45 1 0 -1.537314 -3.866458 1.651150 46 1 0 0.072564 -3.123899 1.528412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793347 0.000000 3 C 2.776548 1.394205 0.000000 4 C 2.753426 1.390890 2.414225 0.000000 5 C 4.064076 2.405009 1.385193 2.782673 0.000000 6 C 4.049889 2.403639 2.780914 1.387898 2.409004 7 C 4.565384 2.772217 2.402665 2.403507 1.390313 8 O 1.526164 2.723540 4.009992 3.002757 5.125643 9 Si 3.093878 3.961102 5.196437 3.918972 6.155062 10 H 2.681023 3.133079 4.151653 3.269814 5.044178 11 C 1.815295 2.963359 3.478668 4.018298 4.770220 12 C 1.817282 2.980024 3.391584 4.116427 4.704343 13 C 4.759210 5.109310 6.289876 4.635920 6.948944 14 C 5.919304 6.359649 7.599821 5.783210 8.242190 15 C 5.203913 5.173105 6.157365 4.638524 6.610764 16 C 7.159274 7.413146 8.586726 6.716653 9.083836 17 C 6.578619 6.417680 7.332654 5.752040 7.623326 18 C 7.446323 7.441594 8.472699 6.706095 8.811363 19 H 6.004892 6.661824 7.972219 6.146737 8.717677 20 H 4.679536 4.470983 5.304781 4.067898 5.722317 21 H 8.053304 8.375957 9.587842 7.650481 10.094810 22 H 7.111620 6.748297 7.500116 6.084288 7.636164 23 H 8.501149 8.417398 9.401955 7.630658 9.651582 24 H 2.357744 3.744904 4.367429 4.676032 5.647160 25 H 2.441835 2.976947 3.125699 4.068661 4.279048 26 C 2.647977 4.053656 4.370611 5.244476 5.727837 27 C 2.672732 3.829167 3.900710 5.134066 5.236612 28 H 5.647813 3.854681 3.382161 3.383955 2.144841 29 H 2.923854 2.158265 1.084854 3.400080 2.140346 30 H 2.872487 2.146047 3.393953 1.082898 3.865549 31 H 3.628155 4.845443 4.961966 6.067542 6.251196 32 H 2.987859 4.647552 5.191530 5.699550 6.568016 33 H 3.096848 3.772217 3.454644 5.154773 4.685465 34 H 2.390573 2.875372 3.002871 3.995280 4.176864 35 H 2.426232 3.547913 4.253644 4.325253 5.448671 36 H 4.917713 3.386408 2.141288 3.864784 1.082117 37 H 4.895556 3.383859 3.863035 2.142210 3.390303 38 H 3.624833 4.840346 4.878828 6.119560 6.176375 39 O 3.626995 4.938558 5.999708 5.265998 7.129996 40 O 3.956045 4.964619 6.312921 4.758693 7.276825 41 C 4.451413 5.927211 7.064248 6.202085 8.239744 42 C 4.231044 5.613570 6.885072 5.693733 8.006080 43 H 5.441917 6.811301 7.964585 6.967675 9.082758 44 H 4.686479 6.327079 7.356185 6.798244 8.617836 45 H 5.266295 6.611237 7.908585 6.594074 9.002297 46 H 3.722486 5.228522 6.446502 5.464522 7.629658 6 7 8 9 10 6 C 0.000000 7 C 1.387321 0.000000 8 O 4.386357 5.275338 0.000000 9 Si 5.127938 6.124122 1.961647 0.000000 10 H 4.352276 5.125770 2.311494 1.514945 0.000000 11 C 5.176569 5.484829 2.792646 4.612860 4.449152 12 C 5.252299 5.490997 2.825233 3.587340 2.843219 13 C 5.503733 6.604935 3.687431 1.923793 2.482472 14 C 6.611610 7.802692 4.659577 2.935740 3.831868 15 C 5.232214 6.197494 4.458418 2.883125 2.675752 16 C 7.348664 8.521809 5.969686 4.232158 4.894684 17 C 6.125190 7.068584 5.815061 4.200068 4.053082 18 C 7.136319 8.196475 6.462165 4.741436 4.987974 19 H 7.093528 8.327506 4.604540 3.050609 4.269369 20 H 4.605412 5.408969 4.242781 2.966467 2.189607 21 H 8.284137 9.498565 6.777866 5.079893 5.889367 22 H 6.257776 7.052764 6.530276 5.029784 4.607268 23 H 7.943284 8.970728 7.536646 5.823962 6.024550 24 H 5.891425 6.299438 2.782352 3.070309 2.610021 25 H 5.010644 5.094928 3.466095 3.912652 2.784124 26 C 6.419311 6.621102 3.586520 5.055128 4.870511 27 C 6.209952 6.251002 3.852674 4.940919 4.362250 28 H 2.143429 1.082469 6.322380 7.084117 6.070967 29 H 3.865750 3.384027 4.369487 5.614421 4.559824 30 H 2.149521 3.387559 2.539985 3.276007 3.015188 31 H 7.159361 7.237001 4.601519 6.133041 5.945141 32 H 6.977206 7.347022 3.482192 4.751037 4.850813 33 H 6.047772 5.852856 4.495909 5.681712 4.904814 34 H 4.936962 5.010777 3.585394 5.417342 5.047135 35 H 5.504741 5.980965 2.862486 4.765435 4.912236 36 H 3.389473 2.148423 6.096966 7.128964 5.945847 37 H 1.082122 2.146286 4.965154 5.495288 4.876574 38 H 7.196876 7.219467 4.627691 5.445578 4.909422 39 O 6.529252 7.356942 2.806838 1.679025 2.421148 40 O 5.984058 7.134533 2.460264 1.704279 3.184524 41 C 7.518285 8.436309 3.412347 2.566027 3.707017 42 C 7.012579 8.059299 2.898112 2.541229 3.938843 43 H 8.227667 9.197361 4.338480 3.117223 4.289766 44 H 8.150684 8.966254 3.894886 3.441649 4.378996 45 H 7.877344 8.986737 3.900170 3.485616 4.948152 46 H 6.823938 7.790160 2.556928 2.969341 4.154513 11 12 13 14 15 11 C 0.000000 12 C 2.707580 0.000000 13 C 6.405684 5.213527 0.000000 14 C 7.441012 6.442808 1.402145 0.000000 15 C 6.979608 5.487889 1.396543 2.384482 0.000000 16 C 8.747648 7.623125 2.437521 1.389124 2.763405 17 C 8.358162 6.834984 2.439223 2.769565 1.391582 18 C 9.157482 7.797041 2.823153 2.408493 2.404749 19 H 7.345846 6.614259 2.144041 1.082752 3.367377 20 H 6.492985 4.836568 2.144252 3.372927 1.086002 21 H 9.566954 8.555639 3.414590 2.147108 3.847044 22 H 8.920542 7.268633 3.415106 3.853037 2.150590 23 H 10.223992 8.827437 3.906423 3.391476 3.389248 24 H 3.315440 1.093538 4.723298 5.851706 5.140796 25 H 3.556093 1.088539 5.243773 6.567089 5.235241 26 C 1.535063 2.468669 6.935474 7.965604 7.518417 27 C 2.458612 1.536802 6.678297 7.849307 7.019447 28 H 6.525568 6.528281 7.390626 8.545035 6.863355 29 H 3.257404 3.074202 6.885804 8.214895 6.799880 30 H 4.209455 4.364381 3.900482 4.916877 4.127419 31 H 2.178537 3.439264 8.018331 9.032725 8.598422 32 H 2.162876 2.777638 6.669071 7.569307 7.408254 33 H 2.769149 2.170515 7.325438 8.569405 7.518008 34 H 1.092705 3.239754 7.102712 8.203827 7.532566 35 H 1.088906 3.603030 6.544580 7.428810 7.279476 36 H 5.434286 5.323109 7.929198 9.247031 7.515656 37 H 6.058293 6.166311 5.554904 6.513264 5.238860 38 H 3.430002 2.176909 7.149369 8.276160 7.490529 39 O 4.827925 3.409928 3.060546 3.800290 3.951988 40 O 5.047308 4.791112 2.647843 2.895594 3.968040 41 C 5.295368 4.431196 3.792268 4.088625 4.939267 42 C 4.936181 4.812320 3.804115 3.969348 5.110939 43 H 6.378997 5.361825 3.810941 3.794390 4.961770 44 H 5.220726 4.427443 4.827423 5.174680 5.901553 45 H 5.839658 5.888474 4.412971 4.237879 5.787061 46 H 4.082702 4.437896 4.538749 4.889270 5.761327 16 17 18 19 20 16 C 0.000000 17 C 2.399025 0.000000 18 C 1.390343 1.387529 0.000000 19 H 2.142045 3.852281 3.386752 0.000000 20 H 3.849304 2.140340 3.382391 4.270157 0.000000 21 H 1.083659 3.381921 2.146623 2.466232 4.932942 22 H 3.383226 1.083499 2.145557 4.935753 2.462260 23 H 2.150524 2.148168 1.083272 4.282023 4.278002 24 H 7.048567 6.473065 7.320729 5.960134 4.642506 25 H 7.621558 6.506930 7.600081 6.907187 4.426945 26 C 9.286543 8.907305 9.710367 7.843859 7.014748 27 C 9.077373 8.370440 9.312371 7.912311 6.368845 28 H 9.147091 7.585202 8.714071 9.124531 6.084689 29 H 9.255842 8.019672 9.173120 8.543125 5.920141 30 H 5.891886 5.244468 6.034787 5.201858 3.794339 31 H 10.362193 9.987104 10.796709 8.876617 8.072991 32 H 8.919220 8.786521 9.466781 7.334674 7.038658 33 H 9.753152 8.841868 9.878597 8.711019 6.757219 34 H 9.462248 8.884054 9.769087 8.186400 6.945030 35 H 8.765025 8.639241 9.308513 7.199217 6.929943 36 H 10.060480 8.484891 9.720473 9.748228 6.572655 37 H 7.106097 5.946538 6.853985 7.024516 4.762586 38 H 9.482318 8.806645 9.723618 8.322794 6.863992 39 O 5.040593 5.163892 5.620960 3.729220 4.002449 40 O 4.271146 5.067042 5.191977 2.413040 4.366081 41 C 5.353022 6.038324 6.214198 3.638496 5.195844 42 C 5.317846 6.225592 6.314142 3.313721 5.439626 43 H 4.906083 5.868682 5.846158 3.285783 5.393147 44 H 6.419666 7.029268 7.254778 4.710581 6.050206 45 H 5.484217 6.763860 6.638109 3.362017 6.257782 46 H 6.264517 6.973870 7.190625 4.296843 5.929600 21 22 23 24 25 21 H 0.000000 22 H 4.279934 0.000000 23 H 2.475993 2.475840 0.000000 24 H 7.931202 6.999485 8.356157 0.000000 25 H 8.616248 6.790667 8.579458 1.764541 0.000000 26 C 10.098215 9.466107 10.781810 2.899914 3.424019 27 C 9.973965 8.799373 10.349589 2.188353 2.219705 28 H 10.109811 7.451173 9.400515 7.338978 6.065476 29 H 10.260088 8.192175 10.123436 4.148122 2.827335 30 H 6.768118 5.735337 6.985641 4.698402 4.471338 31 H 11.160669 10.529859 11.868459 3.912941 4.297025 32 H 9.659210 9.436997 10.543767 2.785182 3.838763 33 H 10.693902 9.169339 10.893837 3.066795 2.449414 34 H 10.319978 9.354420 10.813782 4.066539 3.860383 35 H 9.501064 9.289485 10.377829 4.013315 4.506495 36 H 11.087104 8.410082 10.529512 6.322563 4.813937 37 H 7.983206 6.055784 7.577272 6.705949 5.937115 38 H 10.356175 9.228510 10.744445 2.434341 2.710130 39 O 5.775284 5.965129 6.659542 2.477491 3.878434 40 O 4.831566 6.047615 6.232208 4.241058 5.353822 41 C 5.866690 6.951829 7.220652 3.490303 5.090566 42 C 5.764161 7.203423 7.337579 4.116586 5.566926 43 H 5.286643 6.815058 6.777817 4.374409 5.910052 44 H 6.913222 7.899380 8.252587 3.456120 5.192944 45 H 5.729991 7.795178 7.597692 5.172268 6.656307 46 H 6.760943 7.900826 8.238237 3.891926 5.328191 26 27 28 29 30 26 C 0.000000 27 C 1.531576 0.000000 28 H 7.662716 7.264553 0.000000 29 H 3.837214 3.214625 4.274838 0.000000 30 H 5.436970 5.482416 4.281731 4.293291 0.000000 31 H 1.089158 2.187931 8.236384 4.298670 6.328624 32 H 1.092994 2.160246 8.414136 4.767976 5.696537 33 H 2.156509 1.092797 6.800196 2.556544 5.699754 34 H 2.175782 2.830323 5.988977 2.694194 4.420212 35 H 2.222458 3.432252 7.000929 4.193682 4.311166 36 H 6.251281 5.659817 2.471875 2.461147 4.947658 37 H 7.348148 7.199279 2.471710 4.947868 2.473474 38 H 2.186133 1.089216 8.214959 4.136575 6.424300 39 O 4.749597 4.555826 8.360172 6.136733 4.780412 40 O 5.583641 5.895369 8.082288 6.759949 3.872633 41 C 5.156062 5.306948 9.455448 7.182832 5.578753 42 C 5.168411 5.650898 9.065407 7.140954 4.921397 43 H 6.231135 6.300988 10.181543 8.127082 6.280159 44 H 4.796391 5.016415 10.015803 7.320199 6.276580 45 H 6.067230 6.657366 9.970167 8.187378 5.744104 46 H 4.336449 5.049498 8.825296 6.624565 4.791651 31 32 33 34 35 31 H 0.000000 32 H 1.762817 0.000000 33 H 2.465590 3.054839 0.000000 34 H 2.450362 3.062658 2.703485 0.000000 35 H 2.683607 2.470546 3.826958 1.768559 0.000000 36 H 6.646248 7.175673 4.935167 4.715028 6.178166 37 H 8.112290 7.830904 7.095399 5.876853 6.264470 38 H 2.605657 2.471847 1.758969 3.852310 4.308898 39 O 5.788302 4.199644 5.486402 5.770525 5.056805 40 O 6.576498 5.076582 6.718722 5.947863 4.823888 41 C 6.098784 4.365247 6.326648 6.339136 5.271985 42 C 6.079026 4.432163 6.601319 5.962278 4.636657 43 H 7.168346 5.428136 7.316254 7.413012 6.345958 44 H 5.633639 3.877314 6.091519 6.291787 5.214981 45 H 6.906011 5.259843 7.623271 6.865806 5.406844 46 H 5.174301 3.593161 5.980239 5.124926 3.672425 36 37 38 39 40 36 H 0.000000 37 H 4.284078 0.000000 38 H 6.528142 8.177202 0.000000 39 O 8.000117 7.027755 4.738899 0.000000 40 O 8.301962 6.198172 6.407345 2.467259 0.000000 41 C 9.139090 7.954900 5.422004 1.417667 2.341878 42 C 8.978216 7.351840 6.006751 2.366766 1.406181 43 H 9.993931 8.574938 6.343870 2.060315 2.787888 44 H 9.453408 8.683788 4.967811 2.060494 3.281265 45 H 9.992074 8.126871 6.972071 3.297042 2.054255 46 H 8.569476 7.259586 5.471582 2.823584 2.065580 41 42 43 44 45 41 C 0.000000 42 C 1.531384 0.000000 43 H 1.095629 2.170251 0.000000 44 H 1.092487 2.191589 1.775782 0.000000 45 H 2.183961 1.092628 2.402663 2.710569 0.000000 46 H 2.173990 1.096905 3.055970 2.415975 1.777122 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3064499 0.1716110 0.1239419 Leave Link 202 at Mon Mar 12 12:06:28 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2324.3323335452 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035396156 Hartrees. Nuclear repulsion after empirical dispersion term = 2324.3287939297 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3710 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 258 GePol: Fraction of low-weight points (<1% of avg) = 6.95% GePol: Cavity surface area = 402.477 Ang**2 GePol: Cavity volume = 507.587 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085209916 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2324.3202729381 Hartrees. Leave Link 301 at Mon Mar 12 12:06:28 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= 61075 NPrTT= 188181 LenC2= 51859 LenP2D= 110578. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.89D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 12:06:31 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 12:06:32 2018, MaxMem= 3087007744 cpu: 4.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000071 -0.000188 0.000042 Rot= 1.000000 -0.000007 0.000036 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= -1555.74645346391 Leave Link 401 at Mon Mar 12 12:06:42 2018, MaxMem= 3087007744 cpu: 119.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 1.29D-14 for 1307 760. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3569. Iteration 1 A^-1*A deviation from orthogonality is 4.76D-09 for 3380 2219. Iteration 2 A*A^-1 deviation from unit magnitude is 9.55D-15 for 329. Iteration 2 A*A^-1 deviation from orthogonality is 1.08D-14 for 2574 1838. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 587. Iteration 2 A^-1*A deviation from orthogonality is 8.61D-16 for 1823 1133. E= -1556.36750487937 DIIS: error= 2.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36750487937 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 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= 0.701 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=2.30D-03 OVMax= 3.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 1.00D+00 E= -1556.36765795839 Delta-E= -0.000153079015 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36765795839 IErMin= 2 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-06 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-02 0.993D+00 Coeff: 0.676D-02 0.993D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=5.66D-04 DE=-1.53D-04 OVMax= 1.18D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.56D-06 CP: 1.00D+00 1.07D+00 E= -1556.36766328472 Delta-E= -0.000005326334 Rises=F Damp=F DIIS: error= 7.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36766328472 IErMin= 2 ErrMin= 5.47D-05 ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-06 BMatP= 8.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-01 0.559D+00 0.506D+00 Coeff: -0.653D-01 0.559D+00 0.506D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=3.46D-04 DE=-5.33D-06 OVMax= 4.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 1.10D+00 7.53D-01 E= -1556.36767026730 Delta-E= -0.000006982581 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36767026730 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 8.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.682D-02 0.113D+00 0.893D+00 Coeff: -0.127D-01 0.682D-02 0.113D+00 0.893D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.15D-04 DE=-6.98D-06 OVMax= 2.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.85D-07 CP: 1.00D+00 1.10D+00 8.47D-01 1.13D+00 E= -1556.36767055447 Delta-E= -0.000000287168 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36767055447 IErMin= 5 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-03-0.443D-01-0.606D-02 0.284D+00 0.765D+00 Coeff: 0.995D-03-0.443D-01-0.606D-02 0.284D+00 0.765D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=4.08D-05 DE=-2.87D-07 OVMax= 6.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.00D+00 1.10D+00 8.68D-01 1.20D+00 1.04D+00 E= -1556.36767058643 Delta-E= -0.000000031955 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36767058643 IErMin= 6 ErrMin= 3.11D-06 ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-09 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.201D-01-0.162D-01 0.193D-01 0.356D+00 0.659D+00 Coeff: 0.180D-02-0.201D-01-0.162D-01 0.193D-01 0.356D+00 0.659D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.71D-05 DE=-3.20D-08 OVMax= 2.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.95D-08 CP: 1.00D+00 1.10D+00 8.76D-01 1.22D+00 1.12D+00 CP: 1.00D+00 E= -1556.36767059309 Delta-E= -0.000000006668 Rises=F Damp=F DIIS: error= 9.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36767059309 IErMin= 7 ErrMin= 9.05D-07 ErrMax= 9.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 5.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-03-0.159D-02-0.524D-02-0.274D-01 0.404D-01 0.244D+00 Coeff-Com: 0.750D+00 Coeff: 0.490D-03-0.159D-02-0.524D-02-0.274D-01 0.404D-01 0.244D+00 Coeff: 0.750D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=5.51D-06 DE=-6.67D-09 OVMax= 9.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.00D+00 1.10D+00 8.77D-01 1.23D+00 1.16D+00 CP: 1.09D+00 9.80D-01 E= -1556.36767059355 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36767059355 IErMin= 8 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.240D-02 0.216D-03-0.149D-01-0.358D-01 0.353D-02 Coeff-Com: 0.296D+00 0.749D+00 Coeff: -0.552D-04 0.240D-02 0.216D-03-0.149D-01-0.358D-01 0.353D-02 Coeff: 0.296D+00 0.749D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.44D-06 DE=-4.55D-10 OVMax= 4.12D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.85D-09 CP: 1.00D+00 1.10D+00 8.78D-01 1.23D+00 1.17D+00 CP: 1.12D+00 1.10D+00 1.04D+00 E= -1556.36767059380 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 4.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36767059380 IErMin= 9 ErrMin= 4.58D-08 ErrMax= 4.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 5.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-04 0.948D-03 0.464D-03-0.337D-02-0.155D-01-0.156D-01 Coeff-Com: 0.513D-01 0.253D+00 0.729D+00 Coeff: -0.515D-04 0.948D-03 0.464D-03-0.337D-02-0.155D-01-0.156D-01 Coeff: 0.513D-01 0.253D+00 0.729D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=5.13D-07 DE=-2.51D-10 OVMax= 8.59D-07 Error on total polarization charges = 0.01677 SCF Done: E(RM062X) = -1556.36767059 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0037 KE= 1.550659765157D+03 PE=-8.307007112280D+03 EE= 2.875659403591D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 12:28:38 2018, MaxMem= 3087007744 cpu: 15712.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 12:28:38 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56001065D+02 Leave Link 801 at Mon Mar 12 12:28:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 12:28:38 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 Mon Mar 12 12:28:38 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 12:28:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 12:28:39 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= 61075 NPrTT= 188181 LenC2= 51859 LenP2D= 110578. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 298 Leave Link 701 at Mon Mar 12 12:29:04 2018, MaxMem= 3087007744 cpu: 308.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 12:29:05 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 Mon Mar 12 12:34:46 2018, MaxMem= 3087007744 cpu: 4092.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.00850627D+00 1.04475279D+00 2.25997440D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001328372 0.000557804 -0.000877704 2 6 -0.000298758 0.000167598 -0.000225474 3 6 -0.000134888 0.000039376 -0.000058757 4 6 -0.000263042 0.000247539 -0.000219985 5 6 0.000073116 0.000024808 0.000096025 6 6 -0.000035773 0.000230398 -0.000065000 7 6 0.000118239 0.000120804 0.000098450 8 8 -0.001095507 0.000774077 -0.000631379 9 14 0.001295629 -0.000358902 -0.000161513 10 1 -0.000009563 -0.000111195 -0.000079159 11 6 -0.001038063 -0.000208662 0.000214004 12 6 -0.000151453 0.000009491 -0.000159017 13 6 0.000671563 0.000317009 0.000500806 14 6 0.000656653 0.000258613 0.000507853 15 6 0.000533286 0.000190968 0.000333425 16 6 0.000624349 0.000017627 0.000291106 17 6 0.000502839 -0.000005174 0.000182502 18 6 0.000533922 -0.000125875 0.000123011 19 1 0.000053286 0.000029994 0.000044763 20 1 0.000038973 0.000011584 0.000017995 21 1 0.000051721 -0.000007268 0.000020097 22 1 0.000035930 -0.000010852 0.000005407 23 1 0.000046513 -0.000028324 -0.000003682 24 1 -0.000003593 -0.000003037 -0.000017322 25 1 -0.000000825 -0.000008472 -0.000017678 26 6 -0.000681854 -0.000107432 0.000257946 27 6 -0.000181565 0.000045230 0.000287847 28 1 0.000022463 0.000004295 0.000017489 29 1 -0.000014894 0.000000296 -0.000005842 30 1 -0.000027235 0.000030721 -0.000029813 31 1 -0.000070558 -0.000011072 0.000044706 32 1 -0.000052559 -0.000004733 -0.000005421 33 1 -0.000019197 -0.000002489 0.000048367 34 1 -0.000094503 -0.000041113 0.000054352 35 1 -0.000116148 -0.000015467 -0.000030064 36 1 0.000012485 -0.000006427 0.000018809 37 1 0.000000958 0.000024116 -0.000005663 38 1 0.000004387 0.000011650 0.000028580 39 8 0.000290776 -0.000536899 -0.000012885 40 8 0.000180102 -0.000575613 -0.000223012 41 6 -0.000085884 -0.000382464 -0.000153173 42 6 -0.000010047 -0.000436097 -0.000156466 43 1 -0.000008298 -0.000004688 -0.000011242 44 1 -0.000026398 -0.000039431 -0.000015803 45 1 0.000000092 -0.000033265 -0.000009673 46 1 0.000001696 -0.000049047 -0.000017813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328372 RMS 0.000313578 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 12:34:46 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 10 Step number 1 out of a maximum of 500 Point Number: 10 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.922292 -0.107963 0.371027 2 6 1.885410 1.677834 0.531219 3 6 2.920050 2.458992 0.018270 4 6 0.801934 2.279369 1.162734 5 6 2.864566 3.838244 0.133790 6 6 0.752745 3.661486 1.279332 7 6 1.780262 4.438253 0.764065 8 8 0.622827 -0.706693 0.902146 9 14 -1.012081 -0.933688 -0.157859 10 1 -0.360914 0.133639 -1.013343 11 6 3.400738 -0.785384 1.177621 12 6 2.366713 -0.608542 -1.318477 13 6 -2.760955 -0.196008 -0.471306 14 6 -3.942143 -0.806825 -0.026662 15 6 -2.900726 0.930886 -1.284267 16 6 -5.193678 -0.322432 -0.385394 17 6 -4.148113 1.433341 -1.642126 18 6 -5.300403 0.803445 -1.194137 19 1 -3.868599 -1.678480 0.611429 20 1 -2.007808 1.427192 -1.652748 21 1 -6.089195 -0.820879 -0.033374 22 1 -4.220591 2.312556 -2.271172 23 1 -6.275163 1.185302 -1.472538 24 1 1.667683 -1.407988 -1.579375 25 1 2.229471 0.202490 -2.031434 26 6 3.961262 -1.783582 0.154962 27 6 3.808821 -1.130853 -1.222148 28 1 1.737984 5.516356 0.851492 29 1 3.766594 1.996104 -0.477721 30 1 0.000674 1.667125 1.557461 31 1 4.997876 -2.032605 0.377862 32 1 3.381019 -2.709199 0.189401 33 1 4.515457 -0.301984 -1.310735 34 1 4.103091 0.035863 1.339669 35 1 3.150215 -1.217507 2.145208 36 1 3.664061 4.446229 -0.268874 37 1 -0.091271 4.129868 1.768458 38 1 4.022523 -1.829693 -2.029826 39 8 -0.598715 -2.274894 -1.079499 40 8 -1.528763 -1.869483 1.169505 41 6 -0.874832 -3.485076 -0.394664 42 6 -0.935619 -3.142360 1.096640 43 1 -1.837605 -3.884154 -0.732609 44 1 -0.097542 -4.219525 -0.618121 45 1 -1.537314 -3.866458 1.651150 46 1 0.072564 -3.123899 1.528412 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 2.69085 # 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 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 12 12:34:46 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 1.915963 -0.105145 0.366902 2 6 0 1.881676 1.679976 0.528347 3 6 0 2.918419 2.459613 0.017431 4 6 0 0.798714 2.282493 1.159867 5 6 0 2.865477 3.838750 0.134976 6 6 0 0.752256 3.664487 1.278487 7 6 0 1.781803 4.439893 0.765255 8 8 0 0.612682 -0.699610 0.896681 9 14 0 -1.005326 -0.936084 -0.158634 10 1 0 -0.358070 0.122294 -1.031189 11 6 0 3.388122 -0.787863 1.179994 12 6 0 2.364692 -0.608376 -1.320385 13 6 0 -2.753241 -0.192175 -0.465230 14 6 0 -3.934078 -0.803600 -0.020356 15 6 0 -2.893979 0.933183 -1.280159 16 6 0 -5.185988 -0.322043 -0.381607 17 6 0 -4.141785 1.433360 -1.639772 18 6 0 -5.293655 0.802141 -1.192489 19 1 0 -3.859740 -1.674251 0.618888 20 1 0 -2.001393 1.429146 -1.649830 21 1 0 -6.081044 -0.821737 -0.030165 22 1 0 -4.214915 2.311328 -2.270492 23 1 0 -6.268686 1.181556 -1.473274 24 1 0 1.666618 -1.408408 -1.582100 25 1 0 2.229115 0.201629 -2.034781 26 6 0 3.952663 -1.784903 0.158302 27 6 0 3.806467 -1.130429 -1.218611 28 1 0 1.741608 5.517944 0.854270 29 1 0 3.764448 1.995776 -0.478501 30 1 0 -0.004204 1.671449 1.552998 31 1 0 4.988167 -2.034557 0.385513 32 1 0 3.371887 -2.710301 0.188962 33 1 0 4.513551 -0.301547 -1.303382 34 1 0 4.091032 0.031698 1.348011 35 1 0 3.131125 -1.221558 2.145169 36 1 0 3.666472 4.445790 -0.266108 37 1 0 -0.091235 4.133822 1.767584 38 1 0 4.023314 -1.828351 -2.026229 39 8 0 -0.596090 -2.280003 -1.079791 40 8 0 -1.527099 -1.875006 1.167281 41 6 0 -0.875801 -3.489932 -0.396633 42 6 0 -0.935666 -3.147880 1.094600 43 1 0 -1.839920 -3.885766 -0.734722 44 1 0 -0.100851 -4.226679 -0.620871 45 1 0 -1.537153 -3.871951 1.649535 46 1 0 0.073211 -3.131064 1.525638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.792734 0.000000 3 C 2.775793 1.394168 0.000000 4 C 2.752790 1.390918 2.414473 0.000000 5 C 4.063209 2.404768 1.385149 2.782777 0.000000 6 C 4.049114 2.403453 2.781051 1.387853 2.409085 7 C 4.564433 2.771866 2.402633 2.403446 1.390315 8 O 1.527283 2.721845 4.008764 2.999469 5.123669 9 Si 3.082301 3.956071 5.192065 3.918194 6.153728 10 H 2.679106 3.142449 4.159092 3.287147 5.056011 11 C 1.815069 2.963824 3.481131 4.016531 4.771873 12 C 1.817013 2.981219 3.392480 4.118381 4.705931 13 C 4.743573 5.096528 6.279544 4.623993 6.941081 14 C 5.904302 6.347615 7.589908 5.772020 8.234652 15 C 5.189072 5.160937 6.147983 4.627131 6.604261 16 C 7.144580 7.401890 8.577777 6.706446 9.077729 17 C 6.564301 6.406531 7.324343 5.741737 7.618226 18 C 7.431922 7.430831 8.464590 6.696416 8.806509 19 H 5.990353 6.650029 7.962036 6.135933 8.709529 20 H 4.665504 4.459327 5.295864 4.057487 5.716480 21 H 8.038861 8.365131 9.579136 7.640909 10.088987 22 H 7.098087 6.737991 7.492732 6.074921 7.632251 23 H 8.487068 8.407337 9.394601 7.621918 9.647802 24 H 2.357811 3.746778 4.368877 4.679144 5.649626 25 H 2.441363 2.979236 3.128132 4.072078 4.282692 26 C 2.648254 4.053554 4.370975 5.243495 5.727826 27 C 2.671903 3.828193 3.899337 5.133398 5.235494 28 H 5.646862 3.854328 3.382096 3.383871 2.144798 29 H 2.923265 2.158311 1.084831 3.400300 2.140340 30 H 2.872308 2.146282 3.394244 1.082868 3.865624 31 H 3.627867 4.844424 4.961543 6.065316 6.250145 32 H 2.989685 4.648703 5.192597 5.700164 6.568823 33 H 3.094493 3.769407 3.451521 5.152172 4.682636 34 H 2.390026 2.875747 3.006697 3.992597 4.179363 35 H 2.425950 3.548822 4.257174 4.323116 5.451436 36 H 4.916909 3.386205 2.141233 3.864880 1.082109 37 H 4.894854 3.383704 3.863163 2.142136 3.390372 38 H 3.624561 4.839507 4.876882 6.119501 6.174741 39 O 3.623994 4.940330 6.001635 5.270475 7.134230 40 O 3.953187 4.966475 6.314563 4.763849 7.280617 41 C 4.453506 5.931881 7.068567 6.208670 8.245565 42 C 4.233151 5.618385 6.888994 5.700990 8.011402 43 H 5.441812 6.813449 7.966891 6.971318 9.086543 44 H 4.693642 6.335588 7.364096 6.808051 8.626792 45 H 5.268585 6.615841 7.912306 6.601002 9.007328 46 H 3.727545 5.235574 6.451787 5.474189 7.636033 6 7 8 9 10 6 C 0.000000 7 C 1.387309 0.000000 8 O 4.382990 5.272438 0.000000 9 Si 5.130270 6.125585 1.946166 0.000000 10 H 4.372020 5.142754 2.309668 1.516725 0.000000 11 C 5.175028 5.484679 2.791257 4.595245 4.444285 12 C 5.254659 5.493147 2.827232 3.579676 2.833892 13 C 5.495717 6.598240 3.666297 1.924216 2.481138 14 C 6.603978 7.796325 4.639483 2.935006 3.829739 15 C 5.225104 6.192226 4.438617 2.884266 2.674016 16 C 7.342417 8.517126 5.949887 4.231394 4.891645 17 C 6.119298 7.064863 5.795525 4.200644 4.050404 18 C 7.131044 8.193174 6.442415 4.741313 4.984798 19 H 7.085739 8.320527 4.585810 3.049116 4.267554 20 H 4.599388 5.404609 4.224892 2.968186 2.188856 21 H 8.278452 9.494303 6.758693 5.078631 5.886058 22 H 6.252925 7.050331 6.511714 5.030615 4.604671 23 H 7.939192 8.968731 7.517227 5.823713 6.021035 24 H 5.895191 6.302853 2.785234 3.064087 2.597289 25 H 5.015002 5.099330 3.466778 3.908443 2.776151 26 C 6.418199 6.620356 3.588667 5.040099 4.861554 27 C 6.209262 6.250078 3.854910 4.930992 4.352909 28 H 2.143380 1.082467 6.319355 7.087038 6.089059 29 H 3.865864 3.384009 4.369195 5.607930 4.561859 30 H 2.149369 3.387423 2.536380 3.275845 3.033665 31 H 7.156777 7.234879 4.603069 6.117573 5.936438 32 H 6.977640 7.347500 3.486683 4.735891 4.839932 33 H 6.045066 5.850039 4.496166 5.671957 4.897594 34 H 4.934513 5.010421 3.582935 5.401800 5.046118 35 H 5.503053 5.981376 2.858970 4.743336 4.906085 36 H 3.389523 2.148423 6.095314 7.127540 5.956082 37 H 1.082113 2.146302 4.961455 5.499985 4.898642 38 H 7.196683 7.218562 4.631400 5.437947 4.898126 39 O 6.535784 7.363121 2.804498 1.679917 2.414548 40 O 5.991144 7.140616 2.456307 1.706421 3.192038 41 C 7.526108 8.443634 3.416744 2.568182 3.703900 42 C 7.020773 8.066437 2.903547 2.543126 3.942922 43 H 8.232782 9.202358 4.339161 3.119141 4.283493 44 H 8.161241 8.976368 3.905420 3.443798 4.375852 45 H 7.885238 8.993562 3.905423 3.488786 4.952828 46 H 6.833864 7.798516 2.568771 2.969503 4.160252 11 12 13 14 15 11 C 0.000000 12 C 2.707678 0.000000 13 C 6.385761 5.205551 0.000000 14 C 7.419953 6.434493 1.402187 0.000000 15 C 6.962696 5.480114 1.396549 2.384392 0.000000 16 C 8.727597 7.614202 2.437646 1.389128 2.763385 17 C 8.341727 6.826781 2.439256 2.769411 1.391589 18 C 9.139477 7.788209 2.823345 2.408474 2.404850 19 H 7.323388 6.606090 2.143875 1.082679 3.367163 20 H 6.478418 4.829361 2.144117 3.372775 1.085977 21 H 9.546242 8.546382 3.414660 2.147065 3.847026 22 H 8.906009 7.260758 3.415112 3.852889 2.150561 23 H 10.206487 8.818302 3.906616 3.391491 3.389341 24 H 3.313278 1.093551 4.718239 5.845737 5.135491 25 H 3.557692 1.088509 5.238554 6.561505 5.229791 26 C 1.535138 2.468275 6.920601 7.949563 7.505576 27 C 2.458795 1.536754 6.669159 7.839559 7.011296 28 H 6.525359 6.530632 7.385811 8.540509 6.860355 29 H 3.262036 3.074036 6.875143 8.204494 6.790170 30 H 4.206569 4.366417 3.886328 4.903592 4.113710 31 H 2.178438 3.438997 8.002970 9.015900 8.585463 32 H 2.162909 2.776807 6.654782 7.553572 7.395564 33 H 2.769522 2.170721 7.315787 8.559244 7.509767 34 H 1.092700 3.241956 7.083928 8.183675 7.517335 35 H 1.088899 3.601871 6.519170 7.401438 7.257938 36 H 5.436894 5.324540 7.922316 9.240392 7.510408 37 H 6.055920 6.168920 5.548512 6.507097 5.233374 38 H 3.430153 2.176599 7.143913 8.270050 7.485428 39 O 4.817369 3.408585 3.064313 3.800571 3.955377 40 O 5.034028 4.789454 2.645833 2.889972 3.967902 41 C 5.288474 4.433675 3.795351 4.087912 4.941418 42 C 4.926673 4.813896 3.804319 3.966013 5.111707 43 H 6.371464 5.363119 3.814367 3.794149 4.962944 44 H 5.219339 4.433998 4.830798 5.174139 5.904269 45 H 5.830128 5.890309 4.414958 4.236575 5.789076 46 H 4.074149 4.440122 4.537560 4.885239 5.761494 16 17 18 19 20 16 C 0.000000 17 C 2.398912 0.000000 18 C 1.390292 1.387553 0.000000 19 H 2.142053 3.852057 3.386697 0.000000 20 H 3.849247 2.140420 3.382497 4.269849 0.000000 21 H 1.083665 3.381866 2.146616 2.466220 4.932884 22 H 3.383122 1.083505 2.145557 4.935535 2.462345 23 H 2.150531 2.148216 1.083273 4.282032 4.278114 24 H 7.041277 6.466569 7.313257 5.954465 4.637953 25 H 7.615181 6.500889 7.593559 6.901814 4.421785 26 C 9.270728 8.894401 9.695970 7.826750 7.003587 27 C 9.067432 8.362124 9.303104 7.902081 6.361495 28 H 9.144639 7.584087 8.713377 9.119110 6.082667 29 H 9.246188 8.010830 9.164267 8.532386 5.910838 30 H 5.879421 5.231638 6.022598 5.189550 3.782272 31 H 10.345753 9.974179 10.782060 8.858314 8.061874 32 H 8.903177 8.773224 9.451840 7.318105 7.027682 33 H 9.743262 8.833907 9.869738 8.700083 6.749802 34 H 9.443506 8.869655 9.752952 8.164352 6.932355 35 H 8.738885 8.617981 9.285055 7.169844 6.911656 36 H 10.055428 8.481189 9.716905 9.740739 6.568068 37 H 7.101428 5.942182 6.850351 7.018180 4.758434 38 H 9.475494 8.800963 9.717022 8.316425 6.859304 39 O 5.038674 5.164746 5.619558 3.728788 4.007194 40 O 4.265937 5.065709 5.188697 2.404631 4.367893 41 C 5.349155 6.037454 6.210694 3.637564 5.199499 42 C 5.313171 6.224448 6.310746 3.308790 5.442136 43 H 4.901121 5.866072 5.840746 3.286751 5.395534 44 H 6.415765 7.028751 7.251275 4.709685 6.054681 45 H 5.481002 6.763873 6.635929 3.359543 6.261227 46 H 6.259981 6.972803 7.187598 4.290991 5.931534 21 22 23 24 25 21 H 0.000000 22 H 4.279906 0.000000 23 H 2.476077 2.475867 0.000000 24 H 7.923317 6.993050 8.347982 0.000000 25 H 8.609559 6.784682 8.572524 1.764523 0.000000 26 C 10.081591 9.454495 10.767446 2.897714 3.424404 27 C 9.963462 8.791741 10.340157 2.188230 2.220034 28 H 10.107802 7.451623 9.401411 7.342743 6.070213 29 H 10.250517 8.184195 10.115153 4.148167 2.828113 30 H 6.756505 5.723513 6.974385 4.701702 4.474399 31 H 11.143211 10.518450 11.853911 3.911042 4.297757 32 H 9.642230 9.424714 10.528544 2.782000 3.838006 33 H 10.683498 9.162344 10.885086 3.067223 2.450873 34 H 10.300429 9.342324 10.798406 4.066600 3.865086 35 H 9.473964 9.270580 10.354929 4.009018 4.506780 36 H 11.082264 8.407719 10.527100 6.324783 4.817375 37 H 7.979178 6.052461 7.574955 6.710197 5.941729 38 H 10.348700 9.223070 10.737344 2.434670 2.709251 39 O 5.771740 5.966069 6.656994 2.476255 3.879727 40 O 4.825108 6.047150 6.228784 4.239887 5.354882 41 C 5.860727 6.950946 7.215620 3.493132 5.094276 42 C 5.757687 7.202796 7.333424 4.118539 5.570285 43 H 5.279376 6.811987 6.770316 4.376204 5.912190 44 H 6.906900 7.898879 8.247289 3.462739 5.199788 45 H 5.724697 7.795509 7.594557 5.174617 6.659806 46 H 6.754878 7.900523 8.234794 3.894165 5.332105 26 27 28 29 30 26 C 0.000000 27 C 1.531536 0.000000 28 H 7.661900 7.263701 0.000000 29 H 3.838552 3.212894 4.274790 0.000000 30 H 5.435839 5.482113 4.281542 4.293591 0.000000 31 H 1.089138 2.187939 8.234085 4.299721 6.326237 32 H 1.092978 2.160120 8.414539 4.769358 5.697221 33 H 2.156725 1.092794 6.797471 2.553288 5.697520 34 H 2.175912 2.831795 5.988528 2.701926 4.416080 35 H 2.222593 3.432115 7.001290 4.199522 4.307023 36 H 6.251686 5.658717 2.471814 2.461154 4.947725 37 H 7.346714 7.198735 2.471689 4.947973 2.473237 38 H 2.186106 1.089204 8.214104 4.133573 6.424980 39 O 4.740163 4.552285 8.367400 6.136622 4.784964 40 O 5.572607 5.890145 8.089383 6.759588 3.878831 41 C 5.150644 5.307216 9.463478 7.185514 5.585750 42 C 5.160437 5.648795 9.073151 7.143034 4.929877 43 H 6.226164 6.301406 10.187344 8.128169 6.283801 44 H 4.795868 5.021075 10.026383 7.326647 6.286729 45 H 6.059506 6.655561 9.977617 8.189368 5.752264 46 H 4.328036 5.046845 8.834004 6.627692 4.803215 31 32 33 34 35 31 H 0.000000 32 H 1.762845 0.000000 33 H 2.465958 3.054927 0.000000 34 H 2.449625 3.062536 2.705449 0.000000 35 H 2.684392 2.470034 3.827535 1.768484 0.000000 36 H 6.645780 7.176595 4.932615 4.719093 6.182208 37 H 8.109214 7.831174 7.092770 5.873229 6.261491 38 H 2.605756 2.471692 1.758969 3.853552 4.308685 39 O 5.778519 4.188046 5.483859 5.762577 5.041111 40 O 6.563940 5.065066 6.713375 5.935620 4.804406 41 C 6.092289 4.358164 6.327172 6.333647 5.259442 42 C 6.069109 4.423423 6.598932 5.953287 4.620953 43 H 7.162727 5.421977 7.316870 7.406786 6.332698 44 H 5.631724 3.874938 6.096326 6.291435 5.208397 45 H 6.895909 5.251797 7.620927 6.856082 5.391016 46 H 5.163235 3.583993 5.977135 5.116395 3.657987 36 37 38 39 40 36 H 0.000000 37 H 4.284109 0.000000 38 H 6.526118 8.177411 0.000000 39 O 8.004236 7.035593 4.736942 0.000000 40 O 8.305435 6.207099 6.403731 2.465793 0.000000 41 C 9.144669 7.963731 5.423814 1.417347 2.340514 42 C 8.983041 7.361329 6.006014 2.365692 1.405449 43 H 9.997738 8.580980 6.346530 2.060257 2.785432 44 H 9.462045 8.694986 4.973504 2.060441 3.280554 45 H 9.996611 8.136155 6.971824 3.296835 2.054376 46 H 8.574998 7.270774 5.469564 2.821441 2.065695 41 42 43 44 45 41 C 0.000000 42 C 1.531130 0.000000 43 H 1.095680 2.169923 0.000000 44 H 1.092531 2.191702 1.775821 0.000000 45 H 2.184062 1.092712 2.403443 2.709896 0.000000 46 H 2.173599 1.097228 3.055956 2.416230 1.776946 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3062441 0.1721125 0.1241410 Leave Link 202 at Mon Mar 12 12:34:47 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2325.4849616605 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035421288 Hartrees. Nuclear repulsion after empirical dispersion term = 2325.4814195316 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3713 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 260 GePol: Fraction of low-weight points (<1% of avg) = 7.00% GePol: Cavity surface area = 402.320 Ang**2 GePol: Cavity volume = 507.324 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085189026 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2325.4729006290 Hartrees. Leave Link 301 at Mon Mar 12 12:34:48 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= 61075 NPrTT= 188181 LenC2= 51870 LenP2D= 110629. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.88D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 12:34:51 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 12:34:51 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000070 -0.000187 0.000049 Rot= 1.000000 -0.000006 0.000034 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= -1555.74672353011 Leave Link 401 at Mon Mar 12 12:35:01 2018, MaxMem= 3087007744 cpu: 116.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2974. Iteration 1 A*A^-1 deviation from orthogonality is 9.80D-15 for 2353 1132. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-06 for 3384 2222. Iteration 2 A*A^-1 deviation from unit magnitude is 9.33D-15 for 331. Iteration 2 A*A^-1 deviation from orthogonality is 1.19D-14 for 2601 855. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 698. Iteration 2 A^-1*A deviation from orthogonality is 9.02D-16 for 1865 359. E= -1556.36777525703 DIIS: error= 2.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36777525703 IErMin= 1 ErrMin= 2.87D-04 ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 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= 0.700 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=2.21D-03 OVMax= 3.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 E= -1556.36791436279 Delta-E= -0.000139105759 Rises=F Damp=F DIIS: error= 5.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36791436279 IErMin= 2 ErrMin= 5.09D-05 ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-06 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02 0.999D+00 Coeff: 0.131D-02 0.999D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=5.57D-04 DE=-1.39D-04 OVMax= 1.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.19D-06 CP: 1.00D+00 1.07D+00 E= -1556.36791928067 Delta-E= -0.000004917882 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36791928067 IErMin= 2 ErrMin= 5.09D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-06 BMatP= 7.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-01 0.560D+00 0.504D+00 Coeff: -0.645D-01 0.560D+00 0.504D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=3.25D-04 DE=-4.92D-06 OVMax= 4.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-06 CP: 1.00D+00 1.09D+00 7.52D-01 E= -1556.36792536718 Delta-E= -0.000006086503 Rises=F Damp=F DIIS: error= 9.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36792536718 IErMin= 4 ErrMin= 9.63D-06 ErrMax= 9.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 7.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01-0.355D-03 0.109D+00 0.903D+00 Coeff: -0.116D-01-0.355D-03 0.109D+00 0.903D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=1.13D-04 DE=-6.09D-06 OVMax= 2.45D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.40D-07 CP: 1.00D+00 1.10D+00 8.47D-01 1.14D+00 E= -1556.36792562506 Delta-E= -0.000000257889 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36792562506 IErMin= 5 ErrMin= 4.05D-06 ErrMax= 4.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.454D-01-0.638D-02 0.287D+00 0.764D+00 Coeff: 0.114D-02-0.454D-01-0.638D-02 0.287D+00 0.764D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=3.97D-05 DE=-2.58D-07 OVMax= 7.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.10D+00 8.69D-01 1.20D+00 1.03D+00 E= -1556.36792565305 Delta-E= -0.000000027990 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36792565305 IErMin= 6 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.197D-01-0.157D-01 0.215D-01 0.355D+00 0.657D+00 Coeff: 0.173D-02-0.197D-01-0.157D-01 0.215D-01 0.355D+00 0.657D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.59D-05 DE=-2.80D-08 OVMax= 2.95D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.14D-08 CP: 1.00D+00 1.10D+00 8.77D-01 1.22D+00 1.12D+00 CP: 1.00D+00 E= -1556.36792565863 Delta-E= -0.000000005580 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36792565863 IErMin= 7 ErrMin= 8.45D-07 ErrMax= 8.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 4.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.121D-02-0.501D-02-0.277D-01 0.381D-01 0.242D+00 Coeff-Com: 0.753D+00 Coeff: 0.447D-03-0.121D-02-0.501D-02-0.277D-01 0.381D-01 0.242D+00 Coeff: 0.753D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.72D-08 MaxDP=5.40D-06 DE=-5.58D-09 OVMax= 1.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 1.10D+00 8.78D-01 1.23D+00 1.15D+00 CP: 1.09D+00 9.78D-01 E= -1556.36792565917 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36792565917 IErMin= 8 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-04 0.248D-02 0.186D-03-0.155D-01-0.360D-01 0.490D-02 Coeff-Com: 0.301D+00 0.743D+00 Coeff: -0.584D-04 0.248D-02 0.186D-03-0.155D-01-0.360D-01 0.490D-02 Coeff: 0.301D+00 0.743D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=2.34D-06 DE=-5.35D-10 OVMax= 4.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.15D-09 CP: 1.00D+00 1.10D+00 8.79D-01 1.23D+00 1.16D+00 CP: 1.12D+00 1.09D+00 1.04D+00 E= -1556.36792565939 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36792565939 IErMin= 9 ErrMin= 4.02D-08 ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 5.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-04 0.926D-03 0.433D-03-0.344D-02-0.151D-01-0.149D-01 Coeff-Com: 0.511D-01 0.245D+00 0.736D+00 Coeff: -0.490D-04 0.926D-03 0.433D-03-0.344D-02-0.151D-01-0.149D-01 Coeff: 0.511D-01 0.245D+00 0.736D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.52D-09 MaxDP=4.93D-07 DE=-2.17D-10 OVMax= 8.27D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.36792566 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0037 KE= 1.550662179747D+03 PE=-8.309296340163D+03 EE= 2.876793334128D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 12:56:56 2018, MaxMem= 3087007744 cpu: 15700.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 12:56:56 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56452390D+02 Leave Link 801 at Mon Mar 12 12:56:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 12:56:56 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 Mon Mar 12 12:56:56 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 12:56:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 12:56:57 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= 61075 NPrTT= 188181 LenC2= 51870 LenP2D= 110629. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 300 Leave Link 701 at Mon Mar 12 12:57:22 2018, MaxMem= 3087007744 cpu: 308.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 12:57:23 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 Mon Mar 12 13:03:05 2018, MaxMem= 3087007744 cpu: 4106.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.04972521D+00 1.06447669D+00 2.41089973D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001285361 0.000589337 -0.000825320 2 6 -0.000292749 0.000187225 -0.000236711 3 6 -0.000132551 0.000061482 -0.000067767 4 6 -0.000261493 0.000266271 -0.000234743 5 6 0.000077934 0.000044585 0.000093920 6 6 -0.000034528 0.000248366 -0.000075990 7 6 0.000122461 0.000139242 0.000098318 8 8 -0.001029759 0.000762865 -0.000557906 9 14 0.001153070 -0.000457870 -0.000226204 10 1 -0.000005731 -0.000104986 -0.000075017 11 6 -0.001007522 -0.000177499 0.000212688 12 6 -0.000157097 0.000013656 -0.000144522 13 6 0.000653808 0.000291550 0.000478882 14 6 0.000637835 0.000263235 0.000508610 15 6 0.000540888 0.000181385 0.000326080 16 6 0.000610612 0.000052145 0.000310115 17 6 0.000514647 0.000013897 0.000192444 18 6 0.000541804 -0.000090869 0.000143158 19 1 0.000051237 0.000029370 0.000044640 20 1 0.000039903 0.000009545 0.000016656 21 1 0.000048399 -0.000002947 0.000022870 22 1 0.000037336 -0.000008567 0.000006468 23 1 0.000045392 -0.000022999 -0.000001675 24 1 -0.000005019 -0.000002314 -0.000015652 25 1 -0.000000108 -0.000008752 -0.000016464 26 6 -0.000696581 -0.000110596 0.000267454 27 6 -0.000195002 0.000028149 0.000295962 28 1 0.000022970 0.000005033 0.000018128 29 1 -0.000014690 0.000001250 -0.000005698 30 1 -0.000026660 0.000031513 -0.000031587 31 1 -0.000071583 -0.000013725 0.000044614 32 1 -0.000056955 -0.000004901 -0.000003222 33 1 -0.000019258 -0.000004098 0.000048545 34 1 -0.000087022 -0.000036052 0.000052681 35 1 -0.000114940 -0.000012280 -0.000026249 36 1 0.000012664 -0.000005077 0.000019282 37 1 0.000000913 0.000025508 -0.000006656 38 1 0.000002479 0.000008817 0.000028674 39 8 0.000284637 -0.000571413 -0.000035747 40 8 0.000189941 -0.000608015 -0.000244624 41 6 -0.000072778 -0.000413342 -0.000166591 42 6 0.000007116 -0.000464227 -0.000171657 43 1 -0.000007670 -0.000008645 -0.000012512 44 1 -0.000023558 -0.000041707 -0.000017198 45 1 0.000001278 -0.000034700 -0.000010940 46 1 0.000001292 -0.000048848 -0.000019538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285361 RMS 0.000306876 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 13:03:05 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 Pt 11 Step number 1 out of a maximum of 500 Point Number: 11 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.915963 -0.105145 0.366902 2 6 1.881676 1.679976 0.528347 3 6 2.918419 2.459613 0.017431 4 6 0.798714 2.282493 1.159867 5 6 2.865477 3.838750 0.134976 6 6 0.752256 3.664487 1.278487 7 6 1.781803 4.439893 0.765255 8 8 0.612682 -0.699610 0.896681 9 14 -1.005326 -0.936084 -0.158634 10 1 -0.358070 0.122294 -1.031189 11 6 3.388122 -0.787863 1.179994 12 6 2.364692 -0.608376 -1.320385 13 6 -2.753241 -0.192175 -0.465230 14 6 -3.934078 -0.803600 -0.020356 15 6 -2.893979 0.933183 -1.280159 16 6 -5.185988 -0.322043 -0.381607 17 6 -4.141785 1.433360 -1.639772 18 6 -5.293655 0.802141 -1.192489 19 1 -3.859740 -1.674251 0.618888 20 1 -2.001393 1.429146 -1.649830 21 1 -6.081044 -0.821737 -0.030165 22 1 -4.214915 2.311328 -2.270492 23 1 -6.268686 1.181556 -1.473274 24 1 1.666618 -1.408408 -1.582100 25 1 2.229115 0.201629 -2.034781 26 6 3.952663 -1.784903 0.158302 27 6 3.806467 -1.130429 -1.218611 28 1 1.741608 5.517944 0.854270 29 1 3.764448 1.995776 -0.478501 30 1 -0.004204 1.671449 1.552998 31 1 4.988167 -2.034557 0.385513 32 1 3.371887 -2.710301 0.188962 33 1 4.513551 -0.301547 -1.303382 34 1 4.091032 0.031698 1.348011 35 1 3.131125 -1.221558 2.145169 36 1 3.666472 4.445790 -0.266108 37 1 -0.091235 4.133822 1.767584 38 1 4.023314 -1.828351 -2.026229 39 8 -0.596090 -2.280003 -1.079791 40 8 -1.527099 -1.875006 1.167281 41 6 -0.875801 -3.489932 -0.396633 42 6 -0.935666 -3.147880 1.094600 43 1 -1.839920 -3.885766 -0.734722 44 1 -0.100851 -4.226679 -0.620871 45 1 -1.537153 -3.871951 1.649535 46 1 0.073211 -3.131064 1.525638 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 2.95994 # 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 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 12 13:03:06 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 1.909754 -0.102133 0.362977 2 6 0 1.877947 1.682385 0.525316 3 6 0 2.916806 2.460504 0.016485 4 6 0 0.795465 2.285903 1.156773 5 6 0 2.866462 3.839515 0.136152 6 6 0 0.751767 3.667766 1.277484 7 6 0 1.783422 4.441796 0.766443 8 8 0 0.603087 -0.692521 0.891828 9 14 0 -0.999241 -0.939024 -0.159810 10 1 0 -0.355352 0.110552 -1.048172 11 6 0 3.375710 -0.789968 1.182407 12 6 0 2.362582 -0.608162 -1.322130 13 6 0 -2.745667 -0.188602 -0.459368 14 6 0 -3.926186 -0.800276 -0.013969 15 6 0 -2.887077 0.935365 -1.276105 16 6 0 -5.178363 -0.321187 -0.377508 17 6 0 -4.135199 1.433610 -1.637245 18 6 0 -5.286732 0.801308 -1.190539 19 1 0 -3.851185 -1.669957 0.626389 20 1 0 -1.994727 1.430737 -1.647053 21 1 0 -6.073053 -0.821841 -0.026494 22 1 0 -4.208860 2.310374 -2.269582 23 1 0 -6.261961 1.178525 -1.473587 24 1 0 1.665341 -1.408678 -1.584613 25 1 0 2.228835 0.200801 -2.038007 26 6 0 3.943768 -1.786280 0.161851 27 6 0 3.803909 -1.130218 -1.214919 28 1 0 1.745372 5.519782 0.857161 29 1 0 3.762334 1.995716 -0.479362 30 1 0 -0.009115 1.676026 1.548238 31 1 0 4.978068 -2.036966 0.393279 32 1 0 3.362098 -2.711213 0.188943 33 1 0 4.511568 -0.301456 -1.295954 34 1 0 4.079409 0.027721 1.356089 35 1 0 3.112228 -1.224945 2.145252 36 1 0 3.669005 4.445600 -0.263260 37 1 0 -0.091211 4.138057 1.766529 38 1 0 4.023771 -1.827344 -2.022393 39 8 0 -0.593481 -2.285510 -1.080300 40 8 0 -1.525330 -1.880957 1.164829 41 6 0 -0.876591 -3.495246 -0.398815 42 6 0 -0.935509 -3.153825 1.092328 43 1 0 -1.841991 -3.887966 -0.737028 44 1 0 -0.103872 -4.234138 -0.623868 45 1 0 -1.536758 -3.877851 1.647732 46 1 0 0.074050 -3.138516 1.522605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.792169 0.000000 3 C 2.775124 1.394132 0.000000 4 C 2.752174 1.390949 2.414710 0.000000 5 C 4.062428 2.404541 1.385109 2.782877 0.000000 6 C 4.048382 2.403285 2.781186 1.387814 2.409164 7 C 4.563555 2.771539 2.402606 2.403392 1.390318 8 O 1.528274 2.720254 4.007629 2.996367 5.121842 9 Si 3.071798 3.952138 5.188766 3.918484 6.153510 10 H 2.677177 3.151848 4.166867 3.304286 5.068320 11 C 1.814830 2.964387 3.483609 4.014885 4.773478 12 C 1.816784 2.982370 3.393488 4.120246 4.707686 13 C 4.728284 5.084093 6.269592 4.612450 6.933711 14 C 5.889625 6.335803 7.580247 5.761001 8.227409 15 C 5.174223 5.148652 6.138558 4.615622 6.597861 16 C 7.130056 7.390595 8.568826 6.696085 9.071630 17 C 6.549874 6.395036 7.315744 5.731003 7.612921 18 C 7.417481 7.419776 8.456232 6.686330 8.801441 19 H 5.976276 6.638627 7.952257 6.125479 8.701804 20 H 4.651331 4.447485 5.286864 4.046964 5.710796 21 H 8.024642 8.354283 9.570433 7.631169 10.083135 22 H 7.084348 6.727187 7.484901 6.064963 7.627975 23 H 8.472896 8.396880 9.386881 7.612644 9.643662 24 H 2.357945 3.748556 4.370383 4.682072 5.652190 25 H 2.440965 2.981416 3.130575 4.075391 4.286464 26 C 2.648399 4.053561 4.371608 5.242552 5.728073 27 C 2.671056 3.827333 3.898280 5.132790 5.234734 28 H 5.645987 3.854000 3.382037 3.383795 2.144760 29 H 2.922766 2.158348 1.084809 3.400508 2.140336 30 H 2.872063 2.146488 3.394507 1.082840 3.865696 31 H 3.627541 4.843734 4.961654 6.063356 6.249642 32 H 2.991136 4.649683 5.193716 5.700480 6.569664 33 H 3.092122 3.766777 3.448795 5.149729 4.680272 34 H 2.389673 2.876548 3.010750 3.990413 4.182016 35 H 2.425521 3.549677 4.260560 4.320941 5.453956 36 H 4.916199 3.386015 2.141184 3.864973 1.082102 37 H 4.894183 3.383566 3.863289 2.142072 3.390440 38 H 3.624282 4.838759 4.875248 6.119466 6.173490 39 O 3.621653 4.942686 6.004140 5.275554 7.139109 40 O 3.950568 4.968770 6.316609 4.769578 7.284903 41 C 4.456149 5.937117 7.073421 6.215892 8.251991 42 C 4.235599 5.623696 6.893363 5.708858 8.017235 43 H 5.442254 6.816176 7.969755 6.975623 9.090981 44 H 4.701278 6.344562 7.372433 6.818388 8.636225 45 H 5.271156 6.620895 7.916434 6.608492 9.012821 46 H 3.732850 5.243064 6.457451 5.484395 7.642822 6 7 8 9 10 6 C 0.000000 7 C 1.387299 0.000000 8 O 4.379834 5.269737 0.000000 9 Si 5.133650 6.128164 1.932397 0.000000 10 H 4.391829 5.160122 2.308058 1.518351 0.000000 11 C 5.173540 5.484502 2.789511 4.578641 4.439283 12 C 5.257022 5.495420 2.829231 3.572437 2.824671 13 C 5.488194 6.592105 3.646068 1.924285 2.479877 14 C 6.596552 7.790250 4.620215 2.933859 3.827537 15 C 5.218048 6.187134 4.419411 2.885026 2.672434 16 C 7.336019 8.512407 5.930789 4.230151 4.888520 17 C 6.113063 7.060948 5.776504 4.200767 4.047807 18 C 7.125390 8.189628 6.423219 4.740647 4.981558 19 H 7.078304 8.313961 4.567973 3.047287 4.265586 20 H 4.593522 5.400542 4.207467 2.969621 2.188401 21 H 8.272551 9.489933 6.740243 5.076916 5.882626 22 H 6.247560 7.047542 6.493591 5.031042 4.602237 23 H 7.934551 8.966319 7.498325 5.822907 6.017439 24 H 5.898856 6.306303 2.788193 3.057880 2.584381 25 H 5.019369 5.103859 3.467711 3.904779 2.768743 26 C 6.417175 6.619786 3.590171 5.025399 4.852273 27 C 6.208727 6.249440 3.856841 4.921387 4.343589 28 H 2.143335 1.082465 6.316544 7.091073 6.107626 29 H 3.865976 3.383996 4.368939 5.602447 4.564288 30 H 2.149251 3.387311 2.532919 3.276624 3.051545 31 H 7.154538 7.233214 4.603971 6.102426 5.927477 32 H 6.977832 7.347875 3.490173 4.720547 4.828276 33 H 6.042633 5.847624 4.496171 5.662714 4.890609 34 H 4.932475 5.010319 3.580378 5.387507 5.045239 35 H 5.501220 5.981538 2.854879 4.722207 4.899552 36 H 3.389571 2.148423 6.093798 7.127229 5.966923 37 H 1.082104 2.146317 4.957988 5.505639 4.920681 38 H 7.196628 7.217957 4.634824 5.430375 4.886846 39 O 6.542960 7.369991 2.803332 1.680763 2.408080 40 O 5.998849 7.147290 2.452971 1.708413 3.198801 41 C 7.534605 8.451635 3.422057 2.570299 3.700694 42 C 7.029601 8.074171 2.909552 2.545044 3.946451 43 H 8.238624 9.208094 4.340788 3.120844 4.277272 44 H 8.172353 8.987028 3.916653 3.445984 4.372598 45 H 7.893717 9.000933 3.911093 3.491824 4.956913 46 H 6.844331 7.807360 2.580823 2.969888 4.165300 11 12 13 14 15 11 C 0.000000 12 C 2.707801 0.000000 13 C 6.366185 5.197556 0.000000 14 C 7.399263 6.426258 1.402195 0.000000 15 C 6.945758 5.472067 1.396552 2.384362 0.000000 16 C 8.707769 7.605295 2.437681 1.389113 2.763401 17 C 8.325172 6.818306 2.439214 2.769289 1.391574 18 C 9.121454 7.779198 2.823392 2.408417 2.404919 19 H 7.301475 6.598109 2.143701 1.082603 3.367001 20 H 6.463665 4.821703 2.144006 3.372671 1.085948 21 H 9.525837 8.537228 3.414655 2.147012 3.847043 22 H 8.891234 7.252542 3.415068 3.852771 2.150525 23 H 10.188914 8.808968 3.906661 3.391457 3.389390 24 H 3.311278 1.093558 4.712934 5.839713 5.129739 25 H 3.559215 1.088480 5.233489 6.556155 5.224235 26 C 1.535208 2.467856 6.905579 7.933428 7.492363 27 C 2.458922 1.536704 6.659913 7.829783 7.002833 28 H 6.525085 6.533143 7.381621 8.536310 6.857645 29 H 3.266649 3.074044 6.864817 8.194358 6.780399 30 H 4.203807 4.368234 3.872471 4.890400 4.099775 31 H 2.178366 3.438732 7.987461 8.998944 8.572170 32 H 2.162947 2.775824 6.639930 7.537369 7.382147 33 H 2.769674 2.170921 7.306167 8.549152 7.501338 34 H 1.092692 3.244180 7.065716 8.164079 7.502279 35 H 1.088898 3.600712 6.494073 7.374405 7.236317 36 H 5.439407 5.326205 7.915952 9.234083 7.505319 37 H 6.053608 6.171508 5.542628 6.501103 5.227975 38 H 3.430288 2.176310 7.138194 8.263804 7.479929 39 O 4.807386 3.407387 3.068303 3.801302 3.958908 40 O 5.021032 4.787571 2.644107 2.884708 3.967893 41 C 5.282126 4.436216 3.798817 4.087909 4.943886 42 C 4.917575 4.815331 3.804862 3.963234 5.112686 43 H 6.364450 5.364503 3.818249 3.794800 4.964608 44 H 5.218469 4.440571 4.834512 5.174308 5.907233 45 H 5.820987 5.892012 4.417227 4.235809 5.791307 46 H 4.066002 4.442138 4.536630 4.881629 5.761732 16 17 18 19 20 16 C 0.000000 17 C 2.398841 0.000000 18 C 1.390236 1.387580 0.000000 19 H 2.142053 3.851861 3.386617 0.000000 20 H 3.849222 2.140497 3.382585 4.269576 0.000000 21 H 1.083668 3.381842 2.146605 2.466223 4.932855 22 H 3.383045 1.083509 2.145559 4.935344 2.462456 23 H 2.150514 2.148247 1.083273 4.282008 4.278199 24 H 7.033919 6.459693 7.305521 5.948853 4.632739 25 H 7.608962 6.494718 7.586999 6.896767 4.416341 26 C 9.254764 8.881112 9.681254 7.809649 6.991927 27 C 9.057427 8.353503 9.293607 7.891907 6.353692 28 H 9.142179 7.582875 8.712495 9.114113 6.081096 29 H 9.236583 8.001731 9.155216 8.522061 5.901395 30 H 5.866726 5.218298 6.009931 5.177539 3.769974 31 H 10.329138 9.960902 10.767098 8.839951 8.050329 32 H 8.886651 8.759223 9.436262 7.301166 7.015854 33 H 9.733380 8.825731 9.860724 8.689295 6.742080 34 H 9.425149 8.855302 9.736958 8.143028 6.919714 35 H 8.712920 8.596534 9.261518 7.141015 6.893128 36 H 10.050434 8.477353 9.713183 9.733693 6.563699 37 H 7.096539 5.937470 6.846282 7.012158 4.754524 38 H 9.468549 8.794940 9.710163 8.309979 6.854072 39 O 5.037223 5.165831 5.618469 3.728850 4.011880 40 O 4.261024 5.064522 5.185599 2.396672 4.369705 41 C 5.346059 6.037041 6.207781 3.637435 5.203233 42 C 5.309054 6.223595 6.307748 3.304561 5.444662 43 H 4.897198 5.864160 5.836198 3.288667 5.398154 44 H 6.412670 7.028649 7.248370 4.709620 6.059129 45 H 5.478388 6.764214 6.634200 3.357753 6.264698 46 H 6.255846 6.971855 7.184799 4.285712 5.933349 21 22 23 24 25 21 H 0.000000 22 H 4.279887 0.000000 23 H 2.476131 2.475867 0.000000 24 H 7.915482 6.986184 8.339548 0.000000 25 H 8.603100 6.778483 8.565520 1.764515 0.000000 26 C 10.064905 9.442445 10.752749 2.895505 3.424743 27 C 9.952981 8.783760 10.330486 2.188078 2.220348 28 H 10.105682 7.451825 9.401930 7.346579 6.075138 29 H 10.241023 8.175807 10.106571 4.148356 2.828907 30 H 6.744662 5.711042 6.962544 4.704673 4.477260 31 H 11.125647 10.506657 11.839038 3.909087 4.298493 32 H 9.624875 9.411700 10.512687 2.778684 3.837111 33 H 10.673169 9.155079 10.876158 3.067617 2.452300 34 H 10.281332 9.330134 10.783105 4.066780 3.869686 35 H 9.447135 9.251355 10.331896 4.004888 4.506971 36 H 11.077440 8.405074 10.524388 6.327181 4.821010 37 H 7.974832 6.048607 7.572010 6.714305 5.946351 38 H 10.341205 9.217268 10.729992 2.434980 2.708397 39 O 5.768755 5.967202 6.654763 2.474963 3.881290 40 O 4.819000 6.046797 6.225539 4.238261 5.355897 41 C 5.855676 6.950468 7.211205 3.495898 5.098175 42 C 5.751892 7.202411 7.329683 4.120190 5.573651 43 H 5.273317 6.809568 6.763725 4.377973 5.914574 44 H 6.901576 7.898730 8.242633 3.469347 5.206726 45 H 5.720158 7.796128 7.591911 5.176708 6.663315 46 H 6.749338 7.900278 8.231587 3.896068 5.335925 26 27 28 29 30 26 C 0.000000 27 C 1.531494 0.000000 28 H 7.661263 7.263167 0.000000 29 H 3.840256 3.211579 4.274748 0.000000 30 H 5.434603 5.481714 4.281387 4.293855 0.000000 31 H 1.089119 2.187954 8.232251 4.301400 6.323941 32 H 1.092966 2.159993 8.414844 4.770954 5.697423 33 H 2.156918 1.092792 6.795186 2.550524 5.695299 34 H 2.176053 2.833162 5.988271 2.709690 4.412466 35 H 2.222709 3.431930 7.001344 4.205222 4.302887 36 H 6.252404 5.658057 2.471755 2.461167 4.947790 37 H 7.345326 7.198313 2.471670 4.948076 2.473052 38 H 2.186095 1.089192 8.213599 4.130991 6.425510 39 O 4.730623 4.548611 8.375355 6.137031 4.790037 40 O 5.561112 5.884522 8.097104 6.759538 3.885619 41 C 5.144975 5.307209 9.472218 7.188657 5.593352 42 C 5.152020 5.646278 9.081513 7.145468 4.938979 43 H 6.220938 6.301566 10.193936 8.129734 6.288074 44 H 4.795075 5.025377 10.037535 7.333452 6.297385 45 H 6.051337 6.653344 9.985634 8.191685 5.761002 46 H 4.319133 5.043724 8.843204 6.631113 4.815328 31 32 33 34 35 31 H 0.000000 32 H 1.762873 0.000000 33 H 2.466400 3.055017 0.000000 34 H 2.448985 3.062438 2.707111 0.000000 35 H 2.685172 2.469529 3.827909 1.768443 0.000000 36 H 6.645928 7.177650 4.930610 4.723174 6.185953 37 H 8.106437 7.831132 7.090392 5.870042 6.258374 38 H 2.605782 2.471648 1.758976 3.854673 4.308487 39 O 5.768481 4.175980 5.481287 5.755253 5.026058 40 O 6.550864 5.052587 6.707788 5.923913 4.785240 41 C 6.085312 4.350477 6.327513 6.328738 5.247592 42 C 6.058584 4.413778 6.596253 5.944848 4.605801 43 H 7.156605 5.415230 7.317320 7.401130 6.320087 44 H 5.629233 3.872068 6.100818 6.291543 5.202553 45 H 6.885163 5.242891 7.618277 6.846889 5.375733 46 H 5.151523 3.573864 5.973672 5.108394 3.644169 36 37 38 39 40 36 H 0.000000 37 H 4.284139 0.000000 38 H 6.524588 8.177715 0.000000 39 O 8.009006 7.044070 4.734604 0.000000 40 O 8.309385 6.216693 6.399515 2.464266 0.000000 41 C 9.150839 7.973259 5.425076 1.417051 2.339183 42 C 8.988349 7.371494 6.004623 2.364585 1.404756 43 H 10.002193 8.587786 6.348661 2.060213 2.783059 44 H 9.471140 8.706768 4.978551 2.060388 3.279854 45 H 10.001585 8.146073 6.970932 3.296586 2.054486 46 H 8.580899 7.282536 5.466853 2.819278 2.065787 41 42 43 44 45 41 C 0.000000 42 C 1.530865 0.000000 43 H 1.095725 2.169611 0.000000 44 H 1.092568 2.191808 1.775866 0.000000 45 H 2.184162 1.092789 2.404236 2.709294 0.000000 46 H 2.173207 1.097534 3.055949 2.416482 1.776788 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3059947 0.1726140 0.1243304 Leave Link 202 at Mon Mar 12 13:03:06 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2326.5611478101 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035445592 Hartrees. Nuclear repulsion after empirical dispersion term = 2326.5576032509 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-09 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 258 GePol: Fraction of low-weight points (<1% of avg) = 6.95% GePol: Cavity surface area = 402.176 Ang**2 GePol: Cavity volume = 507.084 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085176107 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2326.5490856402 Hartrees. Leave Link 301 at Mon Mar 12 13:03:07 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= 61075 NPrTT= 188181 LenC2= 51881 LenP2D= 110672. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.88D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 13:03:10 2018, MaxMem= 3087007744 cpu: 40.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 13:03:10 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000068 -0.000184 0.000057 Rot= 1.000000 -0.000006 0.000033 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= -1555.74700193482 Leave Link 401 at Mon Mar 12 13:03:20 2018, MaxMem= 3087007744 cpu: 116.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 9.41D-15 for 2550 1722. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 9.79D-12 for 2201 2153. E= -1556.36803994053 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36803994053 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 9.51D-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= 0.699 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=2.16D-03 OVMax= 3.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 1.00D+00 E= -1556.36816546756 Delta-E= -0.000125527026 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36816546756 IErMin= 2 ErrMin= 4.83D-05 ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 9.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-02 0.100D+01 Coeff: -0.476D-02 0.100D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=5.42D-04 DE=-1.26D-04 OVMax= 1.21D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.81D-06 CP: 1.00D+00 1.07D+00 E= -1556.36816998353 Delta-E= -0.000004515969 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36816998353 IErMin= 2 ErrMin= 4.83D-05 ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-06 BMatP= 6.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-01 0.561D+00 0.502D+00 Coeff: -0.635D-01 0.561D+00 0.502D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=3.03D-04 DE=-4.52D-06 OVMax= 3.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.09D+00 7.53D-01 E= -1556.36817520928 Delta-E= -0.000005225752 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36817520928 IErMin= 4 ErrMin= 9.08D-06 ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 6.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01-0.837D-02 0.105D+00 0.913D+00 Coeff: -0.105D-01-0.837D-02 0.105D+00 0.913D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.23D-07 MaxDP=1.10D-04 DE=-5.23D-06 OVMax= 2.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.94D-07 CP: 1.00D+00 1.09D+00 8.50D-01 1.14D+00 E= -1556.36817543936 Delta-E= -0.000000230084 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36817543936 IErMin= 5 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.466D-01-0.624D-02 0.291D+00 0.761D+00 Coeff: 0.127D-02-0.466D-01-0.624D-02 0.291D+00 0.761D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=3.79D-05 DE=-2.30D-07 OVMax= 6.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.10D+00 8.73D-01 1.20D+00 1.03D+00 E= -1556.36817546309 Delta-E= -0.000000023725 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36817546309 IErMin= 6 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.193D-01-0.150D-01 0.239D-01 0.352D+00 0.656D+00 Coeff: 0.164D-02-0.193D-01-0.150D-01 0.239D-01 0.352D+00 0.656D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.47D-05 DE=-2.37D-08 OVMax= 2.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.34D-08 CP: 1.00D+00 1.10D+00 8.81D-01 1.22D+00 1.11D+00 CP: 1.01D+00 E= -1556.36817546794 Delta-E= -0.000000004858 Rises=F Damp=F DIIS: error= 7.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36817546794 IErMin= 7 ErrMin= 7.79D-07 ErrMax= 7.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 4.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-03-0.798D-03-0.480D-02-0.282D-01 0.354D-01 0.241D+00 Coeff-Com: 0.757D+00 Coeff: 0.401D-03-0.798D-03-0.480D-02-0.282D-01 0.354D-01 0.241D+00 Coeff: 0.757D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=5.23D-06 DE=-4.86D-09 OVMax= 9.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 1.10D+00 8.82D-01 1.23D+00 1.15D+00 CP: 1.09D+00 9.77D-01 E= -1556.36817546848 Delta-E= -0.000000000541 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36817546848 IErMin= 8 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-04 0.255D-02 0.131D-03-0.161D-01-0.359D-01 0.667D-02 Coeff-Com: 0.306D+00 0.737D+00 Coeff: -0.611D-04 0.255D-02 0.131D-03-0.161D-01-0.359D-01 0.667D-02 Coeff: 0.306D+00 0.737D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=2.22D-06 DE=-5.41D-10 OVMax= 4.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.44D-09 CP: 1.00D+00 1.10D+00 8.82D-01 1.23D+00 1.16D+00 CP: 1.13D+00 1.09D+00 1.03D+00 E= -1556.36817546853 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36817546853 IErMin= 9 ErrMin= 3.76D-08 ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 4.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.903D-03 0.396D-03-0.352D-02-0.145D-01-0.141D-01 Coeff-Com: 0.509D-01 0.237D+00 0.743D+00 Coeff: -0.462D-04 0.903D-03 0.396D-03-0.352D-02-0.145D-01-0.141D-01 Coeff: 0.509D-01 0.237D+00 0.743D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=4.72D-07 DE=-4.46D-11 OVMax= 7.97D-07 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.36817547 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0037 KE= 1.550665350271D+03 PE=-8.311435418547D+03 EE= 2.877852807168D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 13:25:14 2018, MaxMem= 3087007744 cpu: 15693.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 13:25:14 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56592815D+02 Leave Link 801 at Mon Mar 12 13:25:15 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 13:25:15 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 Mon Mar 12 13:25:15 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 13:25:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 13:25:15 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= 61075 NPrTT= 188181 LenC2= 51881 LenP2D= 110672. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Mon Mar 12 13:25:41 2018, MaxMem= 3087007744 cpu: 309.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 13:25:41 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 Mon Mar 12 13:31:24 2018, MaxMem= 3087007744 cpu: 4105.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.08386814D+00 1.08326340D+00 2.54147272D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001225142 0.000610613 -0.000758107 2 6 -0.000282855 0.000203600 -0.000242031 3 6 -0.000127218 0.000082539 -0.000073813 4 6 -0.000256433 0.000281829 -0.000245935 5 6 0.000081847 0.000063644 0.000090334 6 6 -0.000032989 0.000263733 -0.000087286 7 6 0.000124544 0.000156133 0.000094955 8 8 -0.000956387 0.000734319 -0.000486802 9 14 0.001009834 -0.000549364 -0.000278073 10 1 -0.000000758 -0.000097082 -0.000073262 11 6 -0.000960252 -0.000141514 0.000211163 12 6 -0.000159482 0.000018418 -0.000125802 13 6 0.000623240 0.000257780 0.000448222 14 6 0.000606455 0.000263022 0.000500541 15 6 0.000540226 0.000164252 0.000311468 16 6 0.000583423 0.000091030 0.000325920 17 6 0.000518204 0.000033777 0.000199559 18 6 0.000539414 -0.000047675 0.000164877 19 1 0.000048093 0.000028085 0.000043887 20 1 0.000039387 0.000007389 0.000014277 21 1 0.000043895 0.000002050 0.000025654 22 1 0.000038380 -0.000005968 0.000007458 23 1 0.000042873 -0.000016175 0.000000790 24 1 -0.000006404 -0.000001412 -0.000013930 25 1 0.000000730 -0.000008828 -0.000014656 26 6 -0.000698472 -0.000110657 0.000275456 27 6 -0.000205701 0.000008625 0.000300466 28 1 0.000023131 0.000005759 0.000018254 29 1 -0.000013894 0.000002108 -0.000005388 30 1 -0.000026282 0.000032208 -0.000033232 31 1 -0.000072112 -0.000015674 0.000044055 32 1 -0.000060148 -0.000004941 -0.000000620 33 1 -0.000018499 -0.000005383 0.000047819 34 1 -0.000080684 -0.000032428 0.000050496 35 1 -0.000110658 -0.000007325 -0.000023218 36 1 0.000012645 -0.000003833 0.000019515 37 1 0.000000817 0.000026735 -0.000007806 38 1 0.000000322 0.000005257 0.000028171 39 8 0.000274632 -0.000596252 -0.000059698 40 8 0.000193939 -0.000633847 -0.000264399 41 6 -0.000054706 -0.000437518 -0.000178941 42 6 0.000024593 -0.000486423 -0.000185147 43 1 -0.000006874 -0.000013014 -0.000013799 44 1 -0.000019774 -0.000043537 -0.000018508 45 1 0.000002702 -0.000036238 -0.000012223 46 1 0.000002397 -0.000047818 -0.000020658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225142 RMS 0.000297326 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 13:31:24 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 Pt 12 Step number 1 out of a maximum of 500 Point Number: 12 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.909754 -0.102133 0.362977 2 6 1.877947 1.682385 0.525316 3 6 2.916806 2.460504 0.016485 4 6 0.795465 2.285903 1.156773 5 6 2.866462 3.839515 0.136152 6 6 0.751767 3.667766 1.277484 7 6 1.783422 4.441796 0.766443 8 8 0.603087 -0.692521 0.891828 9 14 -0.999241 -0.939024 -0.159810 10 1 -0.355352 0.110552 -1.048172 11 6 3.375710 -0.789968 1.182407 12 6 2.362582 -0.608162 -1.322130 13 6 -2.745667 -0.188602 -0.459368 14 6 -3.926186 -0.800276 -0.013969 15 6 -2.887077 0.935365 -1.276105 16 6 -5.178363 -0.321187 -0.377508 17 6 -4.135199 1.433610 -1.637245 18 6 -5.286732 0.801308 -1.190539 19 1 -3.851185 -1.669957 0.626389 20 1 -1.994727 1.430737 -1.647053 21 1 -6.073053 -0.821841 -0.026494 22 1 -4.208860 2.310374 -2.269582 23 1 -6.261961 1.178525 -1.473587 24 1 1.665341 -1.408678 -1.584613 25 1 2.228835 0.200801 -2.038007 26 6 3.943768 -1.786280 0.161851 27 6 3.803909 -1.130218 -1.214919 28 1 1.745372 5.519782 0.857161 29 1 3.762334 1.995716 -0.479362 30 1 -0.009115 1.676026 1.548238 31 1 4.978068 -2.036966 0.393279 32 1 3.362098 -2.711213 0.188943 33 1 4.511568 -0.301456 -1.295954 34 1 4.079409 0.027721 1.356089 35 1 3.112228 -1.224945 2.145252 36 1 3.669005 4.445600 -0.263260 37 1 -0.091211 4.138057 1.766529 38 1 4.023771 -1.827344 -2.022393 39 8 -0.593481 -2.285510 -1.080300 40 8 -1.525330 -1.880957 1.164829 41 6 -0.876591 -3.495246 -0.398815 42 6 -0.935509 -3.153825 1.092328 43 1 -1.841991 -3.887966 -0.737028 44 1 -0.103872 -4.234138 -0.623868 45 1 -1.536758 -3.877851 1.647732 46 1 0.074050 -3.138516 1.522605 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 3.22903 # 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 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 12 13:31:24 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 1.903681 -0.098947 0.359291 2 6 0 1.874237 1.685052 0.522166 3 6 0 2.915227 2.461659 0.015463 4 6 0 0.792191 2.289599 1.153456 5 6 0 2.867519 3.840536 0.137312 6 6 0 0.751273 3.671328 1.276303 7 6 0 1.785112 4.443966 0.767602 8 8 0 0.594009 -0.685510 0.887508 9 14 0 -0.993777 -0.942501 -0.161355 10 1 0 -0.352762 0.098481 -1.064361 11 6 0 3.363577 -0.791656 1.184874 12 6 0 2.360403 -0.607892 -1.323676 13 6 0 -2.738284 -0.185358 -0.453773 14 6 0 -3.918555 -0.796868 -0.007547 15 6 0 -2.880069 0.937363 -1.272165 16 6 0 -5.170885 -0.319787 -0.373081 17 6 0 -4.128391 1.434111 -1.634550 18 6 0 -5.279693 0.801052 -1.188233 19 1 0 -3.843061 -1.665629 0.633873 20 1 0 -1.987865 1.431876 -1.644519 21 1 0 -6.065324 -0.821065 -0.022312 22 1 0 -4.202425 2.309727 -2.268435 23 1 0 -6.255039 1.176395 -1.473354 24 1 0 1.663846 -1.408764 -1.586890 25 1 0 2.228666 0.200032 -2.041057 26 6 0 3.934641 -1.787689 0.165626 27 6 0 3.801155 -1.130249 -1.211072 28 1 0 1.749255 5.521874 0.860111 29 1 0 3.760282 1.995910 -0.480242 30 1 0 -0.014070 1.680866 1.543173 31 1 0 4.967658 -2.039770 0.401153 32 1 0 3.351744 -2.711929 0.189414 33 1 0 4.509535 -0.301761 -1.288521 34 1 0 4.068259 0.024021 1.363834 35 1 0 3.093701 -1.227581 2.145513 36 1 0 3.671656 4.445651 -0.260345 37 1 0 -0.091215 4.142581 1.765249 38 1 0 4.023850 -1.826744 -2.018301 39 8 0 -0.590895 -2.291397 -1.081045 40 8 0 -1.523485 -1.887349 1.162136 41 6 0 -0.877142 -3.501010 -0.401222 42 6 0 -0.935120 -3.160186 1.089816 43 1 0 -1.843733 -3.890808 -0.739540 44 1 0 -0.106497 -4.241856 -0.627109 45 1 0 -1.536079 -3.884173 1.645726 46 1 0 0.075101 -3.146194 1.519319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.791661 0.000000 3 C 2.774553 1.394104 0.000000 4 C 2.751592 1.390981 2.414936 0.000000 5 C 4.061746 2.404336 1.385072 2.782973 0.000000 6 C 4.047706 2.403136 2.781315 1.387782 2.409238 7 C 4.562766 2.771243 2.402585 2.403346 1.390323 8 O 1.529153 2.718828 4.006643 2.993540 5.120228 9 Si 3.062339 3.949272 5.186510 3.919807 6.154369 10 H 2.675313 3.161298 4.174971 3.321239 5.081063 11 C 1.814588 2.965029 3.486058 4.013371 4.775004 12 C 1.816590 2.983469 3.394594 4.122006 4.709582 13 C 4.713426 5.072105 6.260117 4.601397 6.926921 14 C 5.875380 6.324315 7.570938 5.750246 8.220541 15 C 5.159443 5.136350 6.129186 4.604093 6.591647 16 C 7.115801 7.379336 8.559943 6.685618 9.065580 17 C 6.535408 6.383255 7.306911 5.719874 7.607439 18 C 7.403087 7.408485 8.447676 6.675857 8.796170 19 H 5.962796 6.627748 7.943009 6.115501 8.694614 20 H 4.637112 4.435590 5.277907 4.036467 5.705376 21 H 8.010750 8.343483 9.561799 7.621297 10.077285 22 H 7.070444 6.715914 7.476646 6.054414 7.623326 23 H 8.458712 8.386058 9.378820 7.602816 9.639137 24 H 2.358127 3.750210 4.371917 4.684780 5.654808 25 H 2.440631 2.983458 3.132986 4.078562 4.290303 26 C 2.648424 4.053679 4.372494 5.241667 5.728566 27 C 2.670212 3.826624 3.897571 5.132273 5.234360 28 H 5.645201 3.853703 3.381987 3.383729 2.144726 29 H 2.922364 2.158384 1.084787 3.400704 2.140337 30 H 2.871773 2.146666 3.394748 1.082817 3.865770 31 H 3.627189 4.843365 4.962266 6.061676 6.249655 32 H 2.992226 4.650504 5.194883 5.700524 6.570539 33 H 3.089805 3.764413 3.446546 5.147528 4.678444 34 H 2.389482 2.877700 3.014907 3.988700 4.184725 35 H 2.424985 3.550461 4.263737 4.318759 5.456174 36 H 4.915593 3.385845 2.141140 3.865063 1.082096 37 H 4.893555 3.383446 3.863411 2.142017 3.390504 38 H 3.623996 4.838132 4.873976 6.119473 6.172668 39 O 3.619988 4.945636 6.007226 5.281236 7.144622 40 O 3.948216 4.971532 6.319089 4.775911 7.289708 41 C 4.459304 5.942893 7.078779 6.223733 8.258983 42 C 4.238354 5.629480 6.898155 5.717326 8.023555 43 H 5.443230 6.819489 7.973178 6.980613 9.096068 44 H 4.709299 6.353926 7.381112 6.829199 8.646049 45 H 5.273974 6.626380 7.920951 6.616543 9.018765 46 H 3.738327 5.250919 6.463429 5.495082 7.649964 6 7 8 9 10 6 C 0.000000 7 C 1.387289 0.000000 8 O 4.376977 5.267317 0.000000 9 Si 5.138042 6.131820 1.920214 0.000000 10 H 4.411670 5.177822 2.306688 1.519857 0.000000 11 C 5.172110 5.484288 2.787508 4.563071 4.434251 12 C 5.259365 5.497789 2.831167 3.565597 2.815577 13 C 5.481258 6.586616 3.626756 1.924079 2.478729 14 C 6.589411 7.784537 4.601821 2.932438 3.825360 15 C 5.211132 6.182300 4.400809 2.885461 2.670989 16 C 7.329490 8.507667 5.912431 4.228574 4.885399 17 C 6.106498 7.056846 5.758005 4.200523 4.045292 18 C 7.119338 8.185816 6.404604 4.739572 4.978313 19 H 7.071331 8.307910 4.551104 3.045278 4.263598 20 H 4.587943 5.396885 4.190532 2.970800 2.188169 21 H 8.266437 9.485455 6.722563 5.074906 5.879182 22 H 6.241653 7.044366 6.475893 5.031123 4.599924 23 H 7.929295 8.963422 7.479961 5.821679 6.013821 24 H 5.902372 6.309737 2.791109 3.051640 2.571290 25 H 5.023691 5.108453 3.468830 3.901641 2.761887 26 C 6.416253 6.619394 3.591063 5.011044 4.842761 27 C 6.208378 6.249117 3.858448 4.912080 4.334321 28 H 2.143293 1.082464 6.314029 7.096180 6.126603 29 H 3.866085 3.383990 4.368757 5.597949 4.567118 30 H 2.149164 3.387224 2.529702 3.278307 3.068858 31 H 7.152651 7.231993 4.604277 6.087620 5.918337 32 H 6.977803 7.348161 3.492679 4.705046 4.815986 33 H 6.040554 5.845686 4.495966 5.653980 4.883890 34 H 4.930812 5.010406 3.577811 5.374437 5.044513 35 H 5.499255 5.981429 2.850418 4.702169 4.892836 36 H 3.389617 2.148424 6.092478 7.127991 5.978317 37 H 1.082097 2.146331 4.954838 5.512212 4.942655 38 H 7.196734 7.217688 4.637882 5.422796 4.875575 39 O 6.550770 7.377535 2.803225 1.681566 2.401771 40 O 6.007199 7.154581 2.450228 1.710250 3.204903 41 C 7.543756 8.460284 3.428141 2.572374 3.697440 42 C 7.039054 8.082488 2.916022 2.546958 3.949498 43 H 8.245215 9.214579 4.343248 3.122376 4.271174 44 H 8.183961 8.998161 3.928405 3.448178 4.369252 45 H 7.902787 9.008847 3.917093 3.494720 4.960478 46 H 6.855281 7.816633 2.592956 2.970425 4.169699 11 12 13 14 15 11 C 0.000000 12 C 2.707942 0.000000 13 C 6.347083 5.189593 0.000000 14 C 7.379115 6.418194 1.402177 0.000000 15 C 6.928900 5.463791 1.396557 2.384380 0.000000 16 C 8.688321 7.596509 2.437649 1.389084 2.763443 17 C 8.308596 6.809616 2.439120 2.769194 1.391542 18 C 9.103542 7.770106 2.823331 2.408333 2.404958 19 H 7.280320 6.590430 2.143527 1.082527 3.366883 20 H 6.448836 4.813630 2.143933 3.372616 1.085918 21 H 9.505910 8.528298 3.414597 2.146956 3.847083 22 H 8.876277 7.244017 3.414989 3.852678 2.150479 23 H 10.171390 8.799542 3.906595 3.391389 3.389401 24 H 3.309468 1.093558 4.707380 5.833689 5.123526 25 H 3.560632 1.088454 5.228632 6.551129 5.218623 26 C 1.535273 2.467420 6.890504 7.917347 7.478865 27 C 2.459000 1.536653 6.650608 7.820073 6.994105 28 H 6.524735 6.535783 7.378129 8.532491 6.855289 29 H 3.271164 3.074220 6.854925 8.184594 6.770666 30 H 4.201219 4.369824 3.859006 4.877387 4.085692 31 H 2.178321 3.438471 7.971906 8.982016 8.558629 32 H 2.162990 2.774738 6.624628 7.520870 7.368109 33 H 2.769639 2.171110 7.296659 8.539246 7.492793 34 H 1.092672 3.246351 7.048160 8.145166 7.487452 35 H 1.088894 3.599585 6.469511 7.347987 7.214807 36 H 5.441779 5.328073 7.910183 9.228175 7.500464 37 H 6.051373 6.174049 5.537335 6.495343 5.222740 38 H 3.430408 2.176042 7.132206 8.257455 7.474029 39 O 4.798068 3.406350 3.072483 3.802543 3.962542 40 O 5.008436 4.785484 2.642664 2.879872 3.968014 41 C 5.276362 4.438778 3.802652 4.088711 4.946657 42 C 4.908947 4.816599 3.805742 3.961106 5.113872 43 H 6.358002 5.365959 3.822597 3.796467 4.966781 44 H 5.218100 4.447077 4.838546 5.175285 5.910423 45 H 5.812286 5.893551 4.419777 4.235676 5.793756 46 H 4.058297 4.443896 4.535943 4.878518 5.762018 16 17 18 19 20 16 C 0.000000 17 C 2.398802 0.000000 18 C 1.390177 1.387609 0.000000 19 H 2.142047 3.851693 3.386518 0.000000 20 H 3.849220 2.140550 3.382642 4.269351 0.000000 21 H 1.083669 3.381839 2.146591 2.466236 4.932846 22 H 3.382990 1.083511 2.145563 4.935179 2.462553 23 H 2.150477 2.148263 1.083271 4.281956 4.278241 24 H 7.026575 6.452458 7.297599 5.943382 4.626829 25 H 7.603007 6.488480 7.580501 6.892156 4.410648 26 C 9.238807 8.867531 9.666358 7.792740 6.979849 27 C 9.047463 8.344638 9.283979 7.881909 6.345480 28 H 9.139700 7.581548 8.711371 9.109631 6.080076 29 H 9.227117 7.992447 9.146043 8.512282 5.891933 30 H 5.853836 5.204464 5.996786 5.165949 3.757558 31 H 10.312509 9.947363 10.751959 8.821729 8.038432 32 H 8.869834 8.744650 9.420226 7.284058 7.003274 33 H 9.723626 8.817412 9.851662 8.678801 6.734125 34 H 9.407277 8.841025 9.721165 8.122607 6.907162 35 H 8.687393 8.575085 9.238125 7.113059 6.874545 36 H 10.045529 8.473403 9.709312 9.727196 6.559646 37 H 7.091419 5.932388 6.841723 7.006544 4.750970 38 H 9.461545 8.788599 9.703105 8.303510 6.848288 39 O 5.036345 5.167171 5.617790 3.729492 4.016441 40 O 4.256486 5.063504 5.182744 2.389279 4.371523 41 C 5.343895 6.037146 6.205610 3.638231 5.207001 42 C 5.305624 6.223079 6.305255 3.301167 5.447191 43 H 4.894530 5.863059 5.832727 3.291656 5.400993 44 H 6.410552 7.029023 7.246223 4.710512 6.063489 45 H 5.476518 6.764941 6.633047 3.356776 6.268190 46 H 6.252210 6.971042 7.182299 4.281130 5.935017 21 22 23 24 25 21 H 0.000000 22 H 4.279873 0.000000 23 H 2.476159 2.475847 0.000000 24 H 7.907803 6.978883 8.330947 0.000000 25 H 8.596990 6.772108 8.558553 1.764515 0.000000 26 C 10.048332 9.430021 10.737860 2.893338 3.425030 27 C 9.942643 8.775463 10.320681 2.187899 2.220641 28 H 10.103425 7.451723 9.401967 7.350432 6.080182 29 H 10.231695 8.167057 10.097749 4.148677 2.829695 30 H 6.732613 5.697906 6.950081 4.707282 4.479893 31 H 11.108161 10.494533 11.823977 3.907129 4.299207 32 H 9.607359 9.398059 10.496387 2.775337 3.836121 33 H 10.663048 9.147587 10.867160 3.067968 2.453665 34 H 10.262800 9.317834 10.767920 4.067044 3.874064 35 H 9.420852 9.231952 10.308940 4.001018 4.507076 36 H 11.072657 8.402128 10.521345 6.329708 4.824774 37 H 7.970139 6.044171 7.568324 6.718221 5.950925 38 H 10.333770 9.211111 10.722471 2.435250 2.707587 39 O 5.766469 5.968533 6.652971 2.473616 3.883139 40 O 4.813333 6.046567 6.222535 4.236185 5.356887 41 C 5.851745 6.950443 7.207591 3.498560 5.102236 42 C 5.746939 7.202297 7.326481 4.121511 5.577004 43 H 5.268735 6.807905 6.758302 4.379687 5.917208 44 H 6.897478 7.898975 8.238819 3.475874 5.213693 45 H 5.716558 7.797080 7.589901 5.178511 6.666814 46 H 6.744454 7.900087 8.228703 3.897603 5.339602 26 27 28 29 30 26 C 0.000000 27 C 1.531451 0.000000 28 H 7.660805 7.262977 0.000000 29 H 3.842287 3.210710 4.274716 0.000000 30 H 5.433307 5.481257 4.281265 4.294088 0.000000 31 H 1.089101 2.187973 8.230869 4.303641 6.321783 32 H 1.092957 2.159871 8.415065 4.772745 5.697193 33 H 2.157088 1.092792 6.793415 2.548330 5.693180 34 H 2.176201 2.834401 5.988147 2.717318 4.409388 35 H 2.222803 3.431709 7.001067 4.210679 4.298850 36 H 6.253410 5.657855 2.471700 2.461187 4.947857 37 H 7.344005 7.198039 2.471651 4.948177 2.472915 38 H 2.186097 1.089182 8.213479 4.128896 6.425903 39 O 4.721057 4.544808 8.384009 6.137973 4.795636 40 O 5.549243 5.878530 8.105469 6.759830 3.893030 41 C 5.139070 5.306866 9.481633 7.192223 5.601554 42 C 5.143194 5.643318 9.090479 7.148231 4.948702 43 H 6.215468 6.301412 10.201325 8.131769 6.293012 44 H 4.793971 5.029200 10.049182 7.340523 6.308510 45 H 6.042741 6.650674 9.994215 8.194301 5.770329 46 H 4.309765 5.040095 8.852839 6.634760 4.827943 31 32 33 34 35 31 H 0.000000 32 H 1.762898 0.000000 33 H 2.466891 3.055108 0.000000 34 H 2.448449 3.062365 2.708477 0.000000 35 H 2.685918 2.469048 3.828096 1.768415 0.000000 36 H 6.646645 7.178828 4.929210 4.727163 6.189325 37 H 8.103975 7.830806 7.088341 5.867273 6.255152 38 H 2.605746 2.471697 1.758989 3.855664 4.308308 39 O 5.758275 4.163570 5.478694 5.748592 5.011849 40 O 6.537374 5.039244 6.702025 5.912835 4.766627 41 C 6.077887 4.342231 6.327620 6.324417 5.236596 42 C 6.047510 4.403278 6.593281 5.937008 4.591390 43 H 7.150005 5.407929 7.317558 7.396061 6.308294 44 H 5.626149 3.868697 6.104880 6.292070 5.197553 45 H 6.873818 5.233146 7.615309 6.838278 5.361170 46 H 5.139220 3.562811 5.969839 5.100956 3.631136 36 37 38 39 40 36 H 0.000000 37 H 4.284167 0.000000 38 H 6.523603 8.178133 0.000000 39 O 8.014407 7.053165 4.731831 0.000000 40 O 8.313834 6.226973 6.394668 2.462689 0.000000 41 C 9.157556 7.983468 5.425664 1.416778 2.337895 42 C 8.994114 7.382329 6.002487 2.363455 1.404107 43 H 10.007282 8.595384 6.350128 2.060180 2.780788 44 H 9.480598 8.719081 4.982765 2.060336 3.279170 45 H 10.006977 8.156635 6.969284 3.296299 2.054587 46 H 8.587114 7.294819 5.463362 2.817112 2.065853 41 42 43 44 45 41 C 0.000000 42 C 1.530594 0.000000 43 H 1.095765 2.169316 0.000000 44 H 1.092598 2.191907 1.775913 0.000000 45 H 2.184264 1.092861 2.405034 2.708767 0.000000 46 H 2.172818 1.097823 3.055948 2.416734 1.776652 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3057007 0.1731130 0.1245085 Leave Link 202 at Mon Mar 12 13:31:25 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2327.5519547234 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035468768 Hartrees. Nuclear repulsion after empirical dispersion term = 2327.5484078466 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3709 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 259 GePol: Fraction of low-weight points (<1% of avg) = 6.98% GePol: Cavity surface area = 402.045 Ang**2 GePol: Cavity volume = 506.867 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085169495 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2327.5398908970 Hartrees. Leave Link 301 at Mon Mar 12 13:31:25 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= 61075 NPrTT= 188181 LenC2= 51891 LenP2D= 110704. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.87D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 13:31:29 2018, MaxMem= 3087007744 cpu: 39.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 13:31:29 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000064 -0.000177 0.000064 Rot= 1.000000 -0.000005 0.000032 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= -1555.74728093933 Leave Link 401 at Mon Mar 12 13:31:39 2018, MaxMem= 3087007744 cpu: 116.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 7.73D-15 for 3490 2284. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3089. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-11 for 1862 1861. E= -1556.36829606427 DIIS: error= 3.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36829606427 IErMin= 1 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 8.73D-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= 0.698 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=2.07D-03 OVMax= 3.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.02D-05 CP: 1.00D+00 E= -1556.36840908867 Delta-E= -0.000113024398 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36840908867 IErMin= 2 ErrMin= 4.60D-05 ErrMax= 4.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-06 BMatP= 8.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.101D+01 Coeff: -0.110D-01 0.101D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=5.25D-04 DE=-1.13D-04 OVMax= 1.18D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.43D-06 CP: 1.00D+00 1.07D+00 E= -1556.36841323440 Delta-E= -0.000004145732 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36841323440 IErMin= 2 ErrMin= 4.60D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-06 BMatP= 5.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-01 0.562D+00 0.500D+00 Coeff: -0.624D-01 0.562D+00 0.500D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=2.81D-04 DE=-4.15D-06 OVMax= 3.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 1.09D+00 7.56D-01 E= -1556.36841767854 Delta-E= -0.000004444132 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36841767854 IErMin= 4 ErrMin= 8.56D-06 ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 5.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-02-0.172D-01 0.102D+00 0.924D+00 Coeff: -0.933D-02-0.172D-01 0.102D+00 0.924D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=1.06D-04 DE=-4.44D-06 OVMax= 2.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.50D-07 CP: 1.00D+00 1.09D+00 8.57D-01 1.14D+00 E= -1556.36841788317 Delta-E= -0.000000204636 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36841788317 IErMin= 5 ErrMin= 3.56D-06 ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.477D-01-0.572D-02 0.296D+00 0.756D+00 Coeff: 0.138D-02-0.477D-01-0.572D-02 0.296D+00 0.756D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=3.58D-05 DE=-2.05D-07 OVMax= 6.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.09D+00 8.79D-01 1.20D+00 1.03D+00 E= -1556.36841790328 Delta-E= -0.000000020105 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36841790328 IErMin= 6 ErrMin= 2.50D-06 ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.189D-01-0.143D-01 0.264D-01 0.350D+00 0.655D+00 Coeff: 0.155D-02-0.189D-01-0.143D-01 0.264D-01 0.350D+00 0.655D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.35D-05 DE=-2.01D-08 OVMax= 2.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.60D-08 CP: 1.00D+00 1.09D+00 8.87D-01 1.22D+00 1.11D+00 CP: 1.01D+00 E= -1556.36841790747 Delta-E= -0.000000004191 Rises=F Damp=F DIIS: error= 7.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36841790747 IErMin= 7 ErrMin= 7.11D-07 ErrMax= 7.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.346D-03-0.459D-02-0.288D-01 0.326D-01 0.240D+00 Coeff-Com: 0.761D+00 Coeff: 0.353D-03-0.346D-03-0.459D-02-0.288D-01 0.326D-01 0.240D+00 Coeff: 0.761D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=5.04D-06 DE=-4.19D-09 OVMax= 9.31D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.09D+00 8.88D-01 1.23D+00 1.15D+00 CP: 1.09D+00 9.75D-01 E= -1556.36841790777 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36841790777 IErMin= 8 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-04 0.262D-02 0.525D-04-0.167D-01-0.356D-01 0.885D-02 Coeff-Com: 0.311D+00 0.730D+00 Coeff: -0.631D-04 0.262D-02 0.525D-04-0.167D-01-0.356D-01 0.885D-02 Coeff: 0.311D+00 0.730D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=2.08D-06 DE=-3.06D-10 OVMax= 3.70D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 1.00D+00 1.09D+00 8.89D-01 1.23D+00 1.16D+00 CP: 1.13D+00 1.09D+00 1.02D+00 E= -1556.36841790768 Delta-E= 0.000000000097 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36841790777 IErMin= 9 ErrMin= 3.51D-08 ErrMax= 3.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-04 0.877D-03 0.355D-03-0.359D-02-0.140D-01-0.132D-01 Coeff-Com: 0.505D-01 0.229D+00 0.750D+00 Coeff: -0.432D-04 0.877D-03 0.355D-03-0.359D-02-0.140D-01-0.132D-01 Coeff: 0.505D-01 0.229D+00 0.750D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.91D-09 MaxDP=4.50D-07 DE= 9.69D-11 OVMax= 7.49D-07 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.36841791 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0037 KE= 1.550668921103D+03 PE=-8.313405891677D+03 EE= 2.878828661769D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 13:53:25 2018, MaxMem= 3087007744 cpu: 15605.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 13:53:26 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56479473D+02 Leave Link 801 at Mon Mar 12 13:53:26 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 13:53:26 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 Mon Mar 12 13:53:26 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 13:53:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 13:53:27 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= 61075 NPrTT= 188181 LenC2= 51891 LenP2D= 110704. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Mon Mar 12 13:53:53 2018, MaxMem= 3087007744 cpu: 308.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 13:53:53 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 Mon Mar 12 13:59:35 2018, MaxMem= 3087007744 cpu: 4108.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.11180906D+00 1.10123146D+00 2.65580921D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001154761 0.000621798 -0.000683701 2 6 -0.000270611 0.000215961 -0.000241555 3 6 -0.000119868 0.000100666 -0.000076411 4 6 -0.000249620 0.000293706 -0.000253554 5 6 0.000084605 0.000080202 0.000085713 6 6 -0.000031894 0.000276245 -0.000098926 7 6 0.000124420 0.000170236 0.000088413 8 8 -0.000882291 0.000695794 -0.000424741 9 14 0.000875326 -0.000626686 -0.000322662 10 1 0.000000723 -0.000092317 -0.000068111 11 6 -0.000903704 -0.000104634 0.000205809 12 6 -0.000158700 0.000022837 -0.000104700 13 6 0.000584901 0.000220945 0.000410691 14 6 0.000566737 0.000258917 0.000485173 15 6 0.000532256 0.000141827 0.000290822 16 6 0.000547154 0.000132436 0.000339484 17 6 0.000514367 0.000053360 0.000204122 18 6 0.000528160 0.000000720 0.000188108 19 1 0.000044928 0.000026204 0.000043130 20 1 0.000038988 0.000003969 0.000012743 21 1 0.000039022 0.000007458 0.000028462 22 1 0.000039069 -0.000003352 0.000008364 23 1 0.000038994 -0.000008302 0.000003570 24 1 -0.000007670 -0.000000339 -0.000012296 25 1 0.000001642 -0.000008787 -0.000012701 26 6 -0.000688976 -0.000107590 0.000282801 27 6 -0.000213257 -0.000011691 0.000302221 28 1 0.000023011 0.000006591 0.000017879 29 1 -0.000012831 0.000002715 -0.000004700 30 1 -0.000025308 0.000033147 -0.000034509 31 1 -0.000072002 -0.000016776 0.000043550 32 1 -0.000062239 -0.000004771 0.000002227 33 1 -0.000016934 -0.000006185 0.000046468 34 1 -0.000072710 -0.000027697 0.000048571 35 1 -0.000105905 -0.000003596 -0.000016935 36 1 0.000012530 -0.000002780 0.000019550 37 1 0.000000652 0.000027831 -0.000009142 38 1 -0.000001911 0.000001235 0.000027142 39 8 0.000263493 -0.000611779 -0.000083788 40 8 0.000193258 -0.000652932 -0.000281396 41 6 -0.000032382 -0.000455315 -0.000188807 42 6 0.000041912 -0.000501840 -0.000196592 43 1 -0.000006271 -0.000017644 -0.000015219 44 1 -0.000015062 -0.000045261 -0.000019703 45 1 0.000004405 -0.000037697 -0.000013465 46 1 0.000004355 -0.000046828 -0.000021404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154761 RMS 0.000286339 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 13:59:35 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 Pt 13 Step number 1 out of a maximum of 500 Point Number: 13 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.903681 -0.098947 0.359291 2 6 1.874237 1.685052 0.522166 3 6 2.915227 2.461659 0.015463 4 6 0.792191 2.289599 1.153456 5 6 2.867519 3.840536 0.137312 6 6 0.751273 3.671328 1.276303 7 6 1.785112 4.443966 0.767602 8 8 0.594009 -0.685510 0.887508 9 14 -0.993777 -0.942501 -0.161355 10 1 -0.352762 0.098481 -1.064361 11 6 3.363577 -0.791656 1.184874 12 6 2.360403 -0.607892 -1.323676 13 6 -2.738284 -0.185358 -0.453773 14 6 -3.918555 -0.796868 -0.007547 15 6 -2.880069 0.937363 -1.272165 16 6 -5.170885 -0.319787 -0.373081 17 6 -4.128391 1.434111 -1.634550 18 6 -5.279693 0.801052 -1.188233 19 1 -3.843061 -1.665629 0.633873 20 1 -1.987865 1.431876 -1.644519 21 1 -6.065324 -0.821065 -0.022312 22 1 -4.202425 2.309727 -2.268435 23 1 -6.255039 1.176395 -1.473354 24 1 1.663846 -1.408764 -1.586890 25 1 2.228666 0.200032 -2.041057 26 6 3.934641 -1.787689 0.165626 27 6 3.801155 -1.130249 -1.211072 28 1 1.749255 5.521874 0.860111 29 1 3.760282 1.995910 -0.480242 30 1 -0.014070 1.680866 1.543173 31 1 4.967658 -2.039770 0.401153 32 1 3.351744 -2.711929 0.189414 33 1 4.509535 -0.301761 -1.288521 34 1 4.068259 0.024021 1.363834 35 1 3.093701 -1.227581 2.145513 36 1 3.671656 4.445651 -0.260345 37 1 -0.091215 4.142581 1.765249 38 1 4.023850 -1.826744 -2.018301 39 8 -0.590895 -2.291397 -1.081045 40 8 -1.523485 -1.887349 1.162136 41 6 -0.877142 -3.501010 -0.401222 42 6 -0.935120 -3.160186 1.089816 43 1 -1.843733 -3.890808 -0.739540 44 1 -0.106497 -4.241856 -0.627109 45 1 -1.536079 -3.884173 1.645726 46 1 0.075101 -3.146194 1.519319 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 3.49812 # 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 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 12 13:59:36 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 1.897763 -0.095611 0.355868 2 6 0 1.870561 1.687957 0.518942 3 6 0 2.913699 2.463057 0.014402 4 6 0 0.788896 2.293574 1.149932 5 6 0 2.868648 3.841795 0.138447 6 6 0 0.750765 3.675166 1.274919 7 6 0 1.786856 4.446393 0.768691 8 8 0 0.585416 -0.678640 0.883625 9 14 0 -0.988899 -0.946497 -0.163239 10 1 0 -0.350355 0.086176 -1.079726 11 6 0 3.351774 -0.792916 1.187420 12 6 0 2.358188 -0.607566 -1.324997 13 6 0 -2.731147 -0.182506 -0.448503 14 6 0 -3.911262 -0.793394 -0.001137 15 6 0 -2.873004 0.939120 -1.268393 16 6 0 -5.163632 -0.317783 -0.368308 17 6 0 -4.121403 1.434874 -1.631694 18 6 0 -5.272603 0.801463 -1.185522 19 1 0 -3.835457 -1.661294 0.641290 20 1 0 -1.980845 1.432486 -1.642280 21 1 0 -6.057941 -0.819303 -0.017557 22 1 0 -4.195627 2.309412 -2.267044 23 1 0 -6.247981 1.175325 -1.472459 24 1 0 1.662151 -1.408650 -1.588915 25 1 0 2.228643 0.199331 -2.043896 26 6 0 3.925358 -1.789102 0.169644 27 6 0 3.798236 -1.130536 -1.207071 28 1 0 1.753227 5.524212 0.863044 29 1 0 3.758321 1.996328 -0.481076 30 1 0 -0.019069 1.685970 1.537822 31 1 0 4.957026 -2.042889 0.409146 32 1 0 3.340939 -2.712446 0.190419 33 1 0 4.507487 -0.302481 -1.281132 34 1 0 4.057608 0.020639 1.371278 35 1 0 3.075626 -1.229466 2.145996 36 1 0 3.674423 4.445919 -0.257382 37 1 0 -0.091266 4.147393 1.763700 38 1 0 4.023546 -1.826593 -2.013940 39 8 0 -0.588323 -2.297632 -1.082040 40 8 0 -1.521588 -1.894174 1.159202 41 6 0 -0.877394 -3.507198 -0.403855 42 6 0 -0.934476 -3.166940 1.087067 43 1 0 -1.845068 -3.894316 -0.742271 44 1 0 -0.108631 -4.249777 -0.630579 45 1 0 -1.535079 -3.890918 1.643500 46 1 0 0.076380 -3.154044 1.515799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.791214 0.000000 3 C 2.774078 1.394086 0.000000 4 C 2.751059 1.391014 2.415149 0.000000 5 C 4.061164 2.404157 1.385040 2.783067 0.000000 6 C 4.047100 2.403007 2.781438 1.387758 2.409308 7 C 4.562075 2.770983 2.402571 2.403310 1.390331 8 O 1.529936 2.717605 4.005835 2.991049 5.118864 9 Si 3.053898 3.947434 5.185257 3.922121 6.156251 10 H 2.673577 3.170791 4.183388 3.337945 5.094173 11 C 1.814349 2.965736 3.488445 4.012003 4.776432 12 C 1.816424 2.984513 3.395778 4.123659 4.711587 13 C 4.699082 5.060662 6.251206 4.590933 6.920781 14 C 5.861665 6.313245 7.562064 5.739844 8.214112 15 C 5.144814 5.124133 6.119958 4.592641 6.585688 16 C 7.101907 7.368180 8.551188 6.675090 9.059603 17 C 6.520977 6.371257 7.297907 5.708401 7.601807 18 C 7.388827 7.397017 8.438973 6.665021 8.790704 19 H 5.950011 6.617484 7.934379 6.106090 8.688030 20 H 4.622907 4.423740 5.269083 4.026088 5.700293 21 H 7.997275 8.332787 9.553285 7.611321 10.071453 22 H 7.056429 6.704220 7.468007 6.043297 7.618304 23 H 8.444596 8.374915 9.370453 7.592434 9.634210 24 H 2.358339 3.751729 4.373456 4.687251 5.657437 25 H 2.440356 2.985359 3.135339 4.081576 4.294156 26 C 2.648345 4.053904 4.373604 5.240859 5.729277 27 C 2.669391 3.826089 3.897219 5.131874 5.234371 28 H 5.644513 3.853443 3.381945 3.383676 2.144698 29 H 2.922048 2.158418 1.084768 3.400887 2.140345 30 H 2.871462 2.146818 3.394968 1.082797 3.865843 31 H 3.626820 4.843298 4.963321 6.060279 6.250128 32 H 2.992985 4.651181 5.196090 5.700335 6.571441 33 H 3.087592 3.762378 3.444818 5.145629 4.677182 34 H 2.389457 2.879167 3.019113 3.987444 4.187449 35 H 2.424365 3.551175 4.266689 4.316606 5.458093 36 H 4.915088 3.385698 2.141100 3.865151 1.082091 37 H 4.892986 3.383343 3.863527 2.141971 3.390564 38 H 3.623706 4.837654 4.873093 6.119544 6.172292 39 O 3.618991 4.949159 6.010866 5.287495 7.150720 40 O 3.946155 4.974764 6.322010 4.782850 7.295030 41 C 4.462914 5.949156 7.084580 6.232153 8.266476 42 C 4.241379 5.635693 6.903328 5.726358 8.030318 43 H 5.444708 6.823367 7.977131 6.986285 9.101769 44 H 4.717604 6.363591 7.390036 6.840410 8.656161 45 H 5.277003 6.632260 7.925818 6.625135 9.025123 46 H 3.743913 5.259067 6.469652 5.506185 7.657390 6 7 8 9 10 6 C 0.000000 7 C 1.387279 0.000000 8 O 4.374480 5.265228 0.000000 9 Si 5.143394 6.136495 1.909487 0.000000 10 H 4.431441 5.195749 2.305506 1.521217 0.000000 11 C 5.170751 5.484038 2.785334 4.548550 4.429279 12 C 5.261670 5.500223 2.832982 3.559150 2.806714 13 C 5.474991 6.581840 3.608366 1.923665 2.477660 14 C 6.582616 7.779238 4.584331 2.930857 3.823225 15 C 5.204430 6.177780 4.382808 2.885615 2.669619 16 C 7.322836 8.502907 5.894838 4.226788 4.882308 17 C 6.099617 7.052561 5.740027 4.199984 4.042827 18 C 7.112869 8.181712 6.386584 4.738201 4.975073 19 H 7.064893 8.302437 4.535245 3.043204 4.261628 20 H 4.582724 5.393699 4.174056 2.971713 2.188039 21 H 8.260098 9.480854 6.705678 5.072730 5.875766 22 H 6.235189 7.040772 6.458602 5.030909 4.597675 23 H 7.923366 8.959980 7.462147 5.820149 6.010198 24 H 5.905705 6.313112 2.793873 3.045357 2.558116 25 H 5.027931 5.113058 3.470073 3.899021 2.755660 26 C 6.415442 6.619173 3.591394 4.997071 4.833148 27 C 6.208231 6.249114 3.859720 4.903072 4.325207 28 H 2.143256 1.082463 6.311860 7.102295 6.145865 29 H 3.866189 3.383994 4.368660 5.594403 4.570371 30 H 2.149107 3.387162 2.526807 3.280863 3.085555 31 H 7.151108 7.231185 4.604050 6.073197 5.909142 32 H 6.977588 7.348371 3.494254 4.689472 4.803250 33 H 6.038878 5.844264 4.495588 5.645769 4.877526 34 H 4.929510 5.010661 3.575320 5.362586 5.043993 35 H 5.497196 5.981076 2.845722 4.683268 4.886056 36 H 3.389659 2.148427 6.091385 7.129768 5.990196 37 H 1.082090 2.146342 4.952072 5.519652 4.964442 38 H 7.197017 7.217768 4.640519 5.415188 4.864407 39 O 6.559172 7.385699 2.804040 1.682326 2.395658 40 O 6.016189 7.162478 2.448047 1.711928 3.210354 41 C 7.553512 8.469516 3.434845 2.574397 3.694172 42 C 7.049095 8.091344 2.922858 2.548841 3.952082 43 H 8.252542 9.221784 4.346420 3.123770 4.265250 44 H 8.195987 9.009673 3.940499 3.450352 4.365850 45 H 7.912431 9.017278 3.923346 3.497461 4.963548 46 H 6.866653 7.826273 2.605070 2.971069 4.173473 11 12 13 14 15 11 C 0.000000 12 C 2.708100 0.000000 13 C 6.328568 5.181723 0.000000 14 C 7.359644 6.410393 1.402138 0.000000 15 C 6.912223 5.455348 1.396563 2.384433 0.000000 16 C 8.669382 7.587952 2.437563 1.389047 2.763500 17 C 8.292094 6.800788 2.438989 2.769124 1.391495 18 C 9.085856 7.761043 2.823188 2.408233 2.404972 19 H 7.260070 6.583150 2.143353 1.082455 3.366802 20 H 6.434007 4.805173 2.143888 3.372595 1.085886 21 H 9.486591 8.519710 3.414496 2.146898 3.847137 22 H 8.861209 7.235240 3.414886 3.852609 2.150426 23 H 10.154025 8.790142 3.906445 3.391298 3.389381 24 H 3.307868 1.093552 4.701599 5.827736 5.116873 25 H 3.561935 1.088430 5.224040 6.546510 5.213012 26 C 1.535334 2.466982 6.875487 7.901469 7.465178 27 C 2.459045 1.536601 6.641313 7.810525 6.985176 28 H 6.524315 6.538517 7.375391 8.529091 6.853329 29 H 3.275522 3.074547 6.845552 8.175292 6.761068 30 H 4.198838 4.371201 3.846044 4.864648 4.071557 31 H 2.178296 3.438220 7.956418 8.965272 8.544933 32 H 2.163035 2.773591 6.609013 7.504257 7.353581 33 H 2.769467 2.171287 7.287352 8.529638 7.484210 34 H 1.092648 3.248472 7.031363 8.127058 7.472942 35 H 1.088899 3.598509 6.445632 7.322359 7.193540 36 H 5.443983 5.330102 7.905073 9.222726 7.495905 37 H 6.049238 6.176529 5.532706 6.489868 5.217727 38 H 3.430520 2.175796 7.125973 8.251064 7.467758 39 O 4.789465 3.405478 3.076821 3.804341 3.966241 40 O 4.996321 4.783228 2.641506 2.875525 3.968261 41 C 5.271180 4.441324 3.806832 4.090388 4.949710 42 C 4.900816 4.817685 3.806947 3.959692 5.115253 43 H 6.352129 5.367463 3.827397 3.799231 4.969463 44 H 5.218181 4.453439 4.842874 5.177140 5.913816 45 H 5.804046 5.894905 4.422599 4.236241 5.796416 46 H 4.051044 4.445371 4.535497 4.875967 5.762342 16 17 18 19 20 16 C 0.000000 17 C 2.398789 0.000000 18 C 1.390117 1.387638 0.000000 19 H 2.142046 3.851554 3.386414 0.000000 20 H 3.849231 2.140585 3.382674 4.269162 0.000000 21 H 1.083669 3.381853 2.146574 2.466265 4.932848 22 H 3.382955 1.083511 2.145571 4.935041 2.462638 23 H 2.150427 2.148268 1.083268 4.281894 4.278250 24 H 7.019344 6.444916 7.289591 5.938125 4.620208 25 H 7.597416 6.482249 7.574170 6.888066 4.404742 26 C 9.223010 8.853767 9.651424 7.776183 6.967419 27 C 9.037653 8.335605 9.274330 7.872192 6.336897 28 H 9.137181 7.580085 8.709953 9.105716 6.079652 29 H 9.217867 7.983057 9.136823 8.503139 5.882546 30 H 5.840795 5.190185 5.983191 5.154877 3.745113 31 H 10.296026 9.933666 10.736788 8.803821 8.026246 32 H 8.852927 8.729656 9.403929 7.266970 6.990038 33 H 9.714115 8.809032 9.842662 8.668725 6.725994 34 H 9.389993 8.826898 9.705656 8.103225 6.894763 35 H 8.662463 8.553764 9.215021 7.086162 6.856014 36 H 10.040736 8.469358 9.705296 9.721314 6.555973 37 H 7.086053 5.926927 6.836623 7.001401 4.747834 38 H 9.454568 8.781997 9.695944 8.297077 6.841962 39 O 5.036137 5.168789 5.617614 3.730774 4.020792 40 O 4.252385 5.062676 5.180183 2.382531 4.373315 41 C 5.342796 6.037819 6.204307 3.640031 5.210737 42 C 5.302978 6.222929 6.303350 3.298693 5.449673 43 H 4.893292 5.862852 5.830506 3.295796 5.404004 44 H 6.409555 7.029923 7.244970 4.712443 6.067687 45 H 5.475498 6.766094 6.632564 3.356694 6.271658 46 H 6.249157 6.970384 7.180167 4.277328 5.936488 21 22 23 24 25 21 H 0.000000 22 H 4.279867 0.000000 23 H 2.476166 2.475818 0.000000 24 H 7.900399 6.971184 8.322300 0.000000 25 H 8.591341 6.765610 8.551740 1.764518 0.000000 26 C 10.032040 9.417306 10.722927 2.891259 3.425269 27 C 9.932575 8.766905 10.310864 2.187696 2.220911 28 H 10.100990 7.451259 9.401422 7.354249 6.085284 29 H 10.222604 8.158002 10.088755 4.149110 2.830463 30 H 6.720385 5.684129 6.936995 4.709529 4.482300 31 H 11.090931 10.482155 11.808875 3.905215 4.299888 32 H 9.589901 9.383923 10.479853 2.772047 3.835076 33 H 10.653263 9.139924 10.858205 3.068270 2.454945 34 H 10.244936 9.305469 10.752921 4.067410 3.878203 35 H 9.395278 9.212475 10.286199 3.997446 4.507109 36 H 11.067927 8.398874 10.517951 6.332314 4.828605 37 H 7.965059 6.039110 7.563799 6.721912 5.955414 38 H 10.326498 9.204640 10.714895 2.435469 2.706833 39 O 5.765007 5.970070 6.651736 2.472214 3.885265 40 O 4.808181 6.046468 6.219828 4.233683 5.357876 41 C 5.849109 6.950906 7.204939 3.501079 5.106423 42 C 5.742951 7.202471 7.323918 4.122491 5.580325 43 H 5.265853 6.807077 6.754264 4.381315 5.920075 44 H 6.894797 7.899652 8.236025 3.482252 5.220620 45 H 5.714037 7.798395 7.588642 5.180004 6.670280 46 H 6.740334 7.899955 8.226219 3.898758 5.343106 26 27 28 29 30 26 C 0.000000 27 C 1.531409 0.000000 28 H 7.660517 7.263134 0.000000 29 H 3.844583 3.210287 4.274696 0.000000 30 H 5.431993 5.480782 4.281175 4.294293 0.000000 31 H 1.089086 2.187999 8.229906 4.306351 6.319796 32 H 1.092951 2.159754 8.415212 4.774690 5.696597 33 H 2.157236 1.092794 6.792186 2.546736 5.691235 34 H 2.176368 2.835554 5.988137 2.724727 4.406854 35 H 2.222882 3.431474 7.000490 4.215842 4.294972 36 H 6.254663 5.658100 2.471652 2.461214 4.947925 37 H 7.342769 7.197933 2.471633 4.948275 2.472819 38 H 2.186112 1.089172 8.213752 4.127316 6.426185 39 O 4.711542 4.540886 8.393298 6.139427 4.801751 40 O 5.537101 5.872216 8.114467 6.760471 3.901070 41 C 5.132951 5.306147 9.491658 7.196153 5.610332 42 C 5.134013 5.639909 9.100003 7.151277 4.959021 43 H 6.209777 6.300904 10.209477 8.134241 6.298626 44 H 4.792530 5.032456 10.061227 7.347755 6.320053 45 H 6.033759 6.647534 10.003337 8.197169 5.780237 46 H 4.299980 5.035952 8.862846 6.638564 4.841005 31 32 33 34 35 31 H 0.000000 32 H 1.762920 0.000000 33 H 2.467416 3.055197 0.000000 34 H 2.448019 3.062319 2.709627 0.000000 35 H 2.686628 2.468583 3.828150 1.768400 0.000000 36 H 6.647853 7.180106 4.928424 4.731011 6.192316 37 H 8.101830 7.830238 7.086672 5.864916 6.251877 38 H 2.605669 2.471818 1.759012 3.856570 4.308152 39 O 5.747993 4.150942 5.476089 5.742632 4.998572 40 O 6.523584 5.025165 6.696154 5.902450 4.748682 41 C 6.070060 4.333489 6.327462 6.320679 5.226488 42 C 6.035965 4.392006 6.590027 5.929785 4.577779 43 H 7.142970 5.400129 7.317555 7.391586 6.297360 44 H 5.622479 3.864836 6.108430 6.292967 5.193375 45 H 6.861944 5.222623 7.612027 6.830266 5.347376 46 H 5.126407 3.550913 5.965647 5.094083 3.618926 36 37 38 39 40 36 H 0.000000 37 H 4.284192 0.000000 38 H 6.523174 8.178676 0.000000 39 O 8.020383 7.062836 4.728599 0.000000 40 O 8.318776 6.237930 6.389203 2.461083 0.000000 41 C 9.164746 7.994314 5.425497 1.416526 2.336660 42 C 9.000284 7.393801 5.999563 2.362318 1.403509 43 H 10.012962 8.603766 6.350846 2.060158 2.778634 44 H 9.490306 8.731857 4.986020 2.060288 3.278510 45 H 10.012748 8.167833 6.966822 3.295979 2.054681 46 H 8.593575 7.307567 5.459056 2.814967 2.065899 41 42 43 44 45 41 C 0.000000 42 C 1.530322 0.000000 43 H 1.095800 2.169039 0.000000 44 H 1.092622 2.192000 1.775962 0.000000 45 H 2.184366 1.092925 2.405828 2.708315 0.000000 46 H 2.172435 1.098093 3.055952 2.416981 1.776539 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3053628 0.1736068 0.1246738 Leave Link 202 at Mon Mar 12 13:59:36 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2328.4513050361 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035490612 Hartrees. Nuclear repulsion after empirical dispersion term = 2328.4477559749 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3699 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 249 GePol: Fraction of low-weight points (<1% of avg) = 6.73% GePol: Cavity surface area = 401.927 Ang**2 GePol: Cavity volume = 506.673 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085168464 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2328.4392391285 Hartrees. Leave Link 301 at Mon Mar 12 13:59:37 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= 61075 NPrTT= 188181 LenC2= 51912 LenP2D= 110753. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 13:59:40 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 13:59:40 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000059 -0.000169 0.000072 Rot= 1.000000 -0.000005 0.000031 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= -1555.74755424310 Leave Link 401 at Mon Mar 12 13:59:50 2018, MaxMem= 3087007744 cpu: 119.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 1926. Iteration 1 A*A^-1 deviation from orthogonality is 1.06D-14 for 2609 854. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 5.40D-11 for 2195 2147. E= -1556.36854230272 DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36854230272 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 8.02D-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= 0.697 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=2.03D-03 OVMax= 3.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 E= -1556.36864409622 Delta-E= -0.000101793506 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36864409622 IErMin= 2 ErrMin= 4.21D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-06 BMatP= 8.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.102D+01 Coeff: -0.177D-01 0.102D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=5.03D-04 DE=-1.02D-04 OVMax= 1.13D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 1.08D+00 E= -1556.36864790615 Delta-E= -0.000003809931 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36864790615 IErMin= 2 ErrMin= 4.21D-05 ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-06 BMatP= 4.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-01 0.562D+00 0.499D+00 Coeff: -0.612D-01 0.562D+00 0.499D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=2.59D-04 DE=-3.81D-06 OVMax= 3.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.09D+00 7.60D-01 E= -1556.36865164435 Delta-E= -0.000003738192 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36865164435 IErMin= 4 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 4.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-02-0.265D-01 0.998D-01 0.935D+00 Coeff: -0.811D-02-0.265D-01 0.998D-01 0.935D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=1.02D-04 DE=-3.74D-06 OVMax= 2.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.08D-07 CP: 1.00D+00 1.09D+00 8.65D-01 1.14D+00 E= -1556.36865182594 Delta-E= -0.000000181599 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36865182594 IErMin= 5 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.487D-01-0.458D-02 0.301D+00 0.751D+00 Coeff: 0.147D-02-0.487D-01-0.458D-02 0.301D+00 0.751D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=3.33D-05 DE=-1.82D-07 OVMax= 5.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.10D+00 8.88D-01 1.20D+00 1.02D+00 E= -1556.36865184272 Delta-E= -0.000000016776 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36865184272 IErMin= 6 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.183D-01-0.134D-01 0.288D-01 0.346D+00 0.655D+00 Coeff: 0.146D-02-0.183D-01-0.134D-01 0.288D-01 0.346D+00 0.655D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.23D-05 DE=-1.68D-08 OVMax= 2.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.90D-08 CP: 1.00D+00 1.10D+00 8.96D-01 1.22D+00 1.10D+00 CP: 1.01D+00 E= -1556.36865184601 Delta-E= -0.000000003285 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36865184601 IErMin= 7 ErrMin= 6.45D-07 ErrMax= 6.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03 0.118D-03-0.444D-02-0.295D-01 0.298D-01 0.239D+00 Coeff-Com: 0.765D+00 Coeff: 0.307D-03 0.118D-03-0.444D-02-0.295D-01 0.298D-01 0.239D+00 Coeff: 0.765D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.84D-08 MaxDP=4.80D-06 DE=-3.29D-09 OVMax= 8.69D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.10D+00 8.97D-01 1.23D+00 1.14D+00 CP: 1.10D+00 9.74D-01 E= -1556.36865184655 Delta-E= -0.000000000540 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36865184655 IErMin= 8 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-04 0.268D-02-0.616D-04-0.174D-01-0.351D-01 0.114D-01 Coeff-Com: 0.316D+00 0.722D+00 Coeff: -0.645D-04 0.268D-02-0.616D-04-0.174D-01-0.351D-01 0.114D-01 Coeff: 0.316D+00 0.722D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.93D-06 DE=-5.40D-10 OVMax= 3.32D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.07D-09 CP: 1.00D+00 1.10D+00 8.97D-01 1.23D+00 1.15D+00 CP: 1.13D+00 1.09D+00 1.01D+00 E= -1556.36865184672 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36865184672 IErMin= 9 ErrMin= 3.24D-08 ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 3.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-04 0.849D-03 0.308D-03-0.364D-02-0.133D-01-0.124D-01 Coeff-Com: 0.499D-01 0.221D+00 0.757D+00 Coeff: -0.402D-04 0.849D-03 0.308D-03-0.364D-02-0.133D-01-0.124D-01 Coeff: 0.499D-01 0.221D+00 0.757D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=4.27D-07 DE=-1.75D-10 OVMax= 6.93D-07 Error on total polarization charges = 0.01680 SCF Done: E(RM062X) = -1556.36865185 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0037 KE= 1.550672619382D+03 PE=-8.315195206998D+03 EE= 2.879714696641D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 14:21:39 2018, MaxMem= 3087007744 cpu: 15631.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 14:21:40 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56167162D+02 Leave Link 801 at Mon Mar 12 14:21:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 14:21:40 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 Mon Mar 12 14:21:40 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 14:21:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 14:21:41 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= 61075 NPrTT= 188181 LenC2= 51912 LenP2D= 110753. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 298 Leave Link 701 at Mon Mar 12 14:22:06 2018, MaxMem= 3087007744 cpu: 308.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 14:22:07 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 Mon Mar 12 14:27:50 2018, MaxMem= 3087007744 cpu: 4122.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.13440885D+00 1.11844564D+00 2.75745214D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001081983 0.000622907 -0.000606135 2 6 -0.000256897 0.000224298 -0.000236374 3 6 -0.000111708 0.000114413 -0.000075156 4 6 -0.000241314 0.000301652 -0.000257986 5 6 0.000086569 0.000093830 0.000080523 6 6 -0.000031376 0.000285589 -0.000110810 7 6 0.000122354 0.000181246 0.000078934 8 8 -0.000810906 0.000649541 -0.000371391 9 14 0.000752962 -0.000689722 -0.000357545 10 1 0.000002555 -0.000086186 -0.000067312 11 6 -0.000842917 -0.000069379 0.000203766 12 6 -0.000155268 0.000026984 -0.000082048 13 6 0.000541529 0.000181355 0.000370551 14 6 0.000522509 0.000251733 0.000464734 15 6 0.000518462 0.000115904 0.000266305 16 6 0.000505055 0.000173993 0.000351440 17 6 0.000504549 0.000071832 0.000206759 18 6 0.000510686 0.000051563 0.000212210 19 1 0.000040740 0.000023590 0.000042218 20 1 0.000038429 -0.000000386 0.000011238 21 1 0.000033613 0.000013103 0.000031138 22 1 0.000039178 -0.000000699 0.000009158 23 1 0.000034281 0.000000208 0.000006728 24 1 -0.000008768 0.000000802 -0.000010665 25 1 0.000002941 -0.000008700 -0.000010635 26 6 -0.000670623 -0.000102370 0.000289982 27 6 -0.000216674 -0.000030579 0.000302593 28 1 0.000022515 0.000007402 0.000016940 29 1 -0.000011671 0.000003129 -0.000003646 30 1 -0.000024122 0.000034027 -0.000035044 31 1 -0.000071436 -0.000017139 0.000042791 32 1 -0.000062821 -0.000004060 0.000005127 33 1 -0.000015190 -0.000007038 0.000044510 34 1 -0.000066259 -0.000024758 0.000045300 35 1 -0.000098665 0.000001328 -0.000013867 36 1 0.000012207 -0.000001941 0.000019365 37 1 0.000000409 0.000028654 -0.000010628 38 1 -0.000004050 -0.000002594 0.000026228 39 8 0.000252824 -0.000619541 -0.000106740 40 8 0.000189911 -0.000664861 -0.000295755 41 6 -0.000007374 -0.000466734 -0.000197042 42 6 0.000058982 -0.000510846 -0.000205946 43 1 -0.000005391 -0.000022166 -0.000016591 44 1 -0.000009786 -0.000046318 -0.000020512 45 1 0.000006172 -0.000038782 -0.000014578 46 1 0.000005768 -0.000044284 -0.000022134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081983 RMS 0.000274805 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 14:27:51 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 14 Step number 1 out of a maximum of 500 Point Number: 14 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.897763 -0.095611 0.355868 2 6 1.870561 1.687957 0.518942 3 6 2.913699 2.463057 0.014402 4 6 0.788896 2.293574 1.149932 5 6 2.868648 3.841795 0.138447 6 6 0.750765 3.675166 1.274919 7 6 1.786856 4.446393 0.768691 8 8 0.585416 -0.678640 0.883625 9 14 -0.988899 -0.946497 -0.163239 10 1 -0.350355 0.086176 -1.079726 11 6 3.351774 -0.792916 1.187420 12 6 2.358188 -0.607566 -1.324997 13 6 -2.731147 -0.182506 -0.448503 14 6 -3.911262 -0.793394 -0.001137 15 6 -2.873004 0.939120 -1.268393 16 6 -5.163632 -0.317783 -0.368308 17 6 -4.121403 1.434874 -1.631694 18 6 -5.272603 0.801463 -1.185522 19 1 -3.835457 -1.661294 0.641290 20 1 -1.980845 1.432486 -1.642280 21 1 -6.057941 -0.819303 -0.017557 22 1 -4.195627 2.309412 -2.267044 23 1 -6.247981 1.175325 -1.472459 24 1 1.662151 -1.408650 -1.588915 25 1 2.228643 0.199331 -2.043896 26 6 3.925358 -1.789102 0.169644 27 6 3.798236 -1.130536 -1.207071 28 1 1.753227 5.524212 0.863044 29 1 3.758321 1.996328 -0.481076 30 1 -0.019069 1.685970 1.537822 31 1 4.957026 -2.042889 0.409146 32 1 3.340939 -2.712446 0.190419 33 1 4.507487 -0.302481 -1.281132 34 1 4.057608 0.020639 1.371278 35 1 3.075626 -1.229466 2.145996 36 1 3.674423 4.445919 -0.257382 37 1 -0.091266 4.147393 1.763700 38 1 4.023546 -1.826593 -2.013940 39 8 -0.588323 -2.297632 -1.082040 40 8 -1.521588 -1.894174 1.159202 41 6 -0.877394 -3.507198 -0.403855 42 6 -0.934476 -3.166940 1.087067 43 1 -1.845068 -3.894316 -0.742271 44 1 -0.108631 -4.249777 -0.630579 45 1 -1.535079 -3.890918 1.643500 46 1 0.076380 -3.154044 1.515799 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 3.76721 # 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 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 12 14:27:51 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 1.892003 -0.092160 0.352729 2 6 0 1.866930 1.691066 0.515695 3 6 0 2.912234 2.464663 0.013346 4 6 0 0.785585 2.297802 1.146231 5 6 0 2.869842 3.843260 0.139551 6 6 0 0.750232 3.679261 1.273317 7 6 0 1.788631 4.449053 0.769668 8 8 0 0.577250 -0.671966 0.880090 9 14 0 -0.984545 -0.950972 -0.165446 10 1 0 -0.348141 0.073685 -1.094443 11 6 0 3.340348 -0.793741 1.190054 12 6 0 2.355967 -0.607183 -1.326065 13 6 0 -2.724300 -0.180093 -0.443595 14 6 0 -3.904374 -0.789878 0.005221 15 6 0 -2.865938 0.940582 -1.264837 16 6 0 -5.156670 -0.315134 -0.363176 17 6 0 -4.114283 1.435905 -1.628684 18 6 0 -5.265522 0.802610 -1.182359 19 1 0 -3.828465 -1.656994 0.648583 20 1 0 -1.973714 1.432484 -1.640400 21 1 0 -6.050984 -0.816483 -0.012194 22 1 0 -4.188498 2.309443 -2.265409 23 1 0 -6.240848 1.175448 -1.470788 24 1 0 1.660278 -1.408326 -1.590680 25 1 0 2.228801 0.198710 -2.046481 26 6 0 3.916000 -1.790496 0.173917 27 6 0 3.795185 -1.131082 -1.202915 28 1 0 1.757244 5.526775 0.865873 29 1 0 3.756475 1.996926 -0.481795 30 1 0 -0.024106 1.691326 1.532236 31 1 0 4.946272 -2.046232 0.417257 32 1 0 3.329819 -2.712774 0.191988 33 1 0 4.505459 -0.303624 -1.273832 34 1 0 4.047460 0.017635 1.378343 35 1 0 3.058170 -1.230562 2.146743 36 1 0 3.677293 4.446367 -0.254395 37 1 0 -0.091383 4.152478 1.761842 38 1 0 4.022860 -1.826915 -2.009302 39 8 0 -0.585752 -2.304182 -1.083294 40 8 0 -1.519664 -1.901393 1.156019 41 6 0 -0.877292 -3.513773 -0.406704 42 6 0 -0.933562 -3.174032 1.084090 43 1 0 -1.845914 -3.898510 -0.745217 44 1 0 -0.110177 -4.257836 -0.634234 45 1 0 -1.533723 -3.898046 1.641065 46 1 0 0.077895 -3.161959 1.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.790833 0.000000 3 C 2.773698 1.394083 0.000000 4 C 2.750586 1.391046 2.415347 0.000000 5 C 4.060683 2.404008 1.385010 2.783158 0.000000 6 C 4.046571 2.402899 2.781551 1.387742 2.409371 7 C 4.561485 2.770763 2.402563 2.403286 1.390341 8 O 1.530640 2.716612 4.005226 2.988939 5.117776 9 Si 3.046406 3.946547 5.184922 3.925352 6.159057 10 H 2.672089 3.180410 4.192138 3.354497 5.107627 11 C 1.814120 2.966478 3.490719 4.010782 4.777731 12 C 1.816276 2.985496 3.397013 4.125201 4.713655 13 C 4.685309 5.049839 6.242920 4.581136 6.915335 14 C 5.848552 6.302668 7.553691 5.729869 8.208167 15 C 5.130407 5.112099 6.110961 4.581366 6.580046 16 C 7.088443 7.357188 8.542614 6.664544 9.053721 17 C 6.506647 6.359118 7.288796 5.696642 7.596053 18 C 7.374772 7.385433 8.430173 6.653858 8.785052 19 H 5.938012 6.607927 7.926450 6.097338 8.682121 20 H 4.608781 4.412047 5.260490 4.015945 5.695621 21 H 7.984287 8.322249 9.544938 7.601276 10.065652 22 H 7.042360 6.692170 7.459036 6.031661 7.612923 23 H 8.430617 8.363495 9.361818 7.581506 9.628867 24 H 2.358565 3.753099 4.374967 4.689472 5.660026 25 H 2.440132 2.987109 3.137596 4.084417 4.297954 26 C 2.648185 4.054229 4.374895 5.240141 5.730169 27 C 2.668612 3.825743 3.897214 5.131610 5.234745 28 H 5.643926 3.853221 3.381912 3.383635 2.144677 29 H 2.921809 2.158452 1.084752 3.401055 2.140359 30 H 2.871155 2.146945 3.395168 1.082780 3.865918 31 H 3.626448 4.843494 4.964739 6.059154 6.250984 32 H 2.993454 4.651735 5.197321 5.699963 6.572359 33 H 3.085542 3.760722 3.443633 5.144082 4.676488 34 H 2.389547 2.880840 3.023227 3.986585 4.190083 35 H 2.423714 3.551800 4.269352 4.314513 5.459666 36 H 4.914681 3.385577 2.141063 3.865237 1.082086 37 H 4.892481 3.383256 3.863635 2.141932 3.390619 38 H 3.623412 4.837338 4.872600 6.119691 6.172349 39 O 3.618628 4.953224 6.015015 5.294299 7.157340 40 O 3.944372 4.978434 6.325335 4.790356 7.300822 41 C 4.466897 5.955832 7.090744 6.241088 8.274378 42 C 4.244601 5.642253 6.908801 5.735879 8.037439 43 H 5.446633 6.827773 7.981564 6.992614 9.108028 44 H 4.726064 6.373440 7.399076 6.851922 8.666430 45 H 5.280168 6.638455 7.930957 6.634199 9.031819 46 H 3.749495 5.267377 6.475996 5.517577 7.664976 6 7 8 9 10 6 C 0.000000 7 C 1.387269 0.000000 8 O 4.372382 5.263504 0.000000 9 Si 5.149616 6.142086 1.900051 0.000000 10 H 4.451166 5.213881 2.304588 1.522487 0.000000 11 C 5.169466 5.483744 2.783095 4.535064 4.424512 12 C 5.263912 5.502681 2.834634 3.553062 2.798112 13 C 5.469440 6.577808 3.590866 1.923114 2.476719 14 C 6.576217 7.774387 4.567741 2.929245 3.821229 15 C 5.198006 6.173621 4.365383 2.885528 2.668303 16 C 7.316063 8.498119 5.878000 4.224927 4.879332 17 C 6.092435 7.048089 5.722548 4.199227 4.040406 18 C 7.105966 8.177288 6.369149 4.736657 4.971890 19 H 7.059063 8.297605 4.520421 3.041216 4.259818 20 H 4.577950 5.391045 4.158003 2.972340 2.187896 21 H 8.253531 9.476114 6.689585 5.070540 5.872484 22 H 6.228165 7.036740 6.441686 5.030454 4.595445 23 H 7.916716 8.955930 7.444866 5.818445 6.006622 24 H 5.908824 6.316376 2.796405 3.039006 2.544869 25 H 5.032042 5.117603 3.471385 3.896878 2.750025 26 C 6.414749 6.619108 3.591245 4.983504 4.823568 27 C 6.208290 6.249420 3.860674 4.894344 4.316293 28 H 2.143220 1.082462 6.310069 7.109306 6.165361 29 H 3.866286 3.384006 4.368659 5.591731 4.574065 30 H 2.149074 3.387120 2.524296 3.284251 3.101806 31 H 7.149886 7.230742 4.603388 6.059186 5.900009 32 H 6.977224 7.348520 3.494999 4.673911 4.790266 33 H 6.037637 5.843371 4.495095 5.638060 4.871548 34 H 4.928513 5.011014 3.572976 5.351874 5.043721 35 H 5.495072 5.980476 2.841022 4.665612 4.879478 36 H 3.389697 2.148431 6.090538 7.132455 6.002512 37 H 1.082085 2.146351 4.949728 5.527872 4.986064 38 H 7.197475 7.218187 4.642706 5.407512 4.853339 39 O 6.568109 7.394413 2.805634 1.683050 2.389735 40 O 6.025768 7.170931 2.446360 1.713454 3.215273 41 C 7.563798 8.479246 3.442005 2.576366 3.690914 42 C 7.059645 8.100656 2.929933 2.550674 3.954288 43 H 8.260573 9.229660 4.350165 3.125072 4.259533 44 H 8.208323 9.021438 3.952746 3.452482 4.362396 45 H 7.922580 9.026153 3.929744 3.500047 4.966212 46 H 6.878323 7.836153 2.617025 2.971749 4.176697 11 12 13 14 15 11 C 0.000000 12 C 2.708258 0.000000 13 C 6.310732 5.174000 0.000000 14 C 7.340970 6.402934 1.402087 0.000000 15 C 6.895821 5.446798 1.396572 2.384511 0.000000 16 C 8.651064 7.579720 2.437442 1.389008 2.763561 17 C 8.275756 6.791901 2.438840 2.769083 1.391437 18 C 9.068500 7.752113 2.822992 2.408130 2.404962 19 H 7.240876 6.576362 2.143191 1.082389 3.366755 20 H 6.419252 4.796371 2.143858 3.372597 1.085854 21 H 9.468001 8.511573 3.414370 2.146845 3.847195 22 H 8.846101 7.226278 3.414773 3.852568 2.150370 23 H 10.136918 8.780885 3.906242 3.391198 3.389336 24 H 3.306483 1.093541 4.695625 5.821919 5.109812 25 H 3.563096 1.088409 5.219765 6.542371 5.207466 26 C 1.535392 2.466552 6.860635 7.885934 7.451408 27 C 2.459059 1.536550 6.632091 7.801232 6.976115 28 H 6.523820 6.541292 7.373418 8.526121 6.851781 29 H 3.279644 3.074996 6.836763 8.166521 6.751694 30 H 4.196689 4.372387 3.833689 4.852281 4.057492 31 H 2.178288 3.437981 7.941110 8.948863 8.531185 32 H 2.163084 2.772433 6.593239 7.487721 7.338716 33 H 2.769193 2.171449 7.278322 8.520429 7.475668 34 H 1.092608 3.250441 7.015361 8.109821 7.458773 35 H 1.088895 3.597511 6.422640 7.297763 7.172712 36 H 5.445980 5.332237 7.900654 9.217773 7.491688 37 H 6.047215 6.178921 5.528777 6.484713 5.212985 38 H 3.430618 2.175567 7.119525 8.244683 7.461153 39 O 4.781611 3.404769 3.081291 3.806735 3.969974 40 O 4.984754 4.780819 2.640604 2.871697 3.968605 41 C 5.266564 4.443810 3.811328 4.092984 4.953018 42 C 4.893192 4.818564 3.808443 3.959024 5.116795 43 H 6.346825 5.368987 3.832644 3.803158 4.972652 44 H 5.218631 4.459570 4.847470 5.179919 5.917384 45 H 5.796266 5.896043 4.425659 4.237532 5.799257 46 H 4.044224 4.446513 4.535244 4.873994 5.762655 16 17 18 19 20 16 C 0.000000 17 C 2.398795 0.000000 18 C 1.390058 1.387667 0.000000 19 H 2.142049 3.851450 3.386316 0.000000 20 H 3.849244 2.140605 3.382683 4.269007 0.000000 21 H 1.083668 3.381878 2.146555 2.466308 4.932853 22 H 3.382935 1.083510 2.145582 4.934936 2.462715 23 H 2.150368 2.148266 1.083264 4.281828 4.278233 24 H 7.012319 6.437131 7.281598 5.933165 4.612870 25 H 7.592281 6.476104 7.568109 6.884583 4.398662 26 C 9.207525 8.839937 9.636599 7.760147 6.954716 27 C 9.028103 8.326487 9.264772 7.862867 6.327990 28 H 9.134586 7.578447 8.708170 9.102412 6.079858 29 H 9.208900 7.973640 9.127629 8.494717 5.873331 30 H 5.827665 5.175540 5.969195 5.144438 3.732772 31 H 10.279845 9.919921 10.721726 8.786412 8.013839 32 H 8.836141 8.714416 9.387579 7.250116 6.976264 33 H 9.704955 8.800672 9.833829 8.659191 6.717746 34 H 9.373347 8.812931 9.690460 8.084994 6.882524 35 H 8.638362 8.532760 9.192419 7.060600 6.837698 36 H 10.036066 8.465236 9.701135 9.716110 6.552738 37 H 7.080422 5.921078 6.830933 6.996791 4.745186 38 H 9.447697 8.775191 9.688771 8.290750 6.835105 39 O 5.036682 5.170709 5.618026 3.732752 4.024857 40 O 4.248763 5.062034 5.177944 2.376507 4.375027 41 C 5.342871 6.039095 6.203981 3.642896 5.214365 42 C 5.301181 6.223155 6.302091 3.297201 5.452041 43 H 4.893633 5.863617 5.829695 3.301149 5.407141 44 H 6.409794 7.031393 7.244732 4.715471 6.071645 45 H 5.475398 6.767687 6.632814 3.357555 6.275042 46 H 6.246729 6.969866 7.178429 4.274363 5.937680 21 22 23 24 25 21 H 0.000000 22 H 4.279864 0.000000 23 H 2.476152 2.475784 0.000000 24 H 7.893381 6.963135 8.313727 0.000000 25 H 8.586255 6.759057 8.545197 1.764522 0.000000 26 C 10.016193 9.404398 10.708102 2.889314 3.425456 27 C 9.922894 8.758157 10.301155 2.187476 2.221151 28 H 10.098334 7.450369 9.400187 7.357967 6.090356 29 H 10.213816 8.148714 10.079653 4.149627 2.831185 30 H 6.708027 5.669774 6.923306 4.711432 4.484496 31 H 11.074130 10.469605 11.793880 3.903395 4.300514 32 H 9.572725 9.369448 10.463306 2.768909 3.834022 33 H 10.643929 9.132154 10.849403 3.068519 2.456114 34 H 10.227801 9.293025 10.738126 4.067812 3.881974 35 H 9.370654 9.193091 10.263876 3.994250 4.507083 36 H 11.063255 8.395314 10.514183 6.334937 4.832420 37 H 7.959561 6.033397 7.558341 6.725345 5.959770 38 H 10.319484 9.197905 10.707375 2.435622 2.706139 39 O 5.764483 5.971826 6.651172 2.470759 3.887661 40 O 4.803605 6.046486 6.217447 4.230781 5.358865 41 C 5.847915 6.951886 7.203389 3.503422 5.110696 42 C 5.740025 7.202934 7.322067 4.123120 5.583584 43 H 5.264867 6.807155 6.751811 4.382831 5.923159 44 H 6.893695 7.900797 8.234411 3.488411 5.227434 45 H 5.712700 7.800083 7.588214 5.181171 6.673680 46 H 6.737046 7.899853 8.224174 3.899513 5.346378 26 27 28 29 30 26 C 0.000000 27 C 1.531368 0.000000 28 H 7.660384 7.263618 0.000000 29 H 3.847073 3.210288 4.274688 0.000000 30 H 5.430705 5.480330 4.281111 4.294473 0.000000 31 H 1.089071 2.188026 8.229313 4.309413 6.318004 32 H 1.092947 2.159646 8.415300 4.776745 5.695715 33 H 2.157366 1.092797 6.791507 2.545747 5.689534 34 H 2.176525 2.836562 5.988183 2.731735 4.404835 35 H 2.222936 3.431224 6.999617 4.220607 4.291326 36 H 6.256108 5.658757 2.471613 2.461247 4.947995 37 H 7.341633 7.198000 2.471614 4.948366 2.472754 38 H 2.186135 1.089164 8.214401 4.126257 6.426386 39 O 4.702152 4.536858 8.403140 6.141357 4.808381 40 O 5.524787 5.865626 8.124038 6.761433 3.909714 41 C 5.126642 5.305017 9.502196 7.200364 5.619651 42 C 5.124534 5.636052 9.110000 7.154527 4.969875 43 H 6.203885 6.300011 10.218334 8.137096 6.304923 44 H 4.790719 5.035061 10.073539 7.355018 6.331946 45 H 6.024432 6.643913 10.012924 8.200209 5.790671 46 H 4.289827 5.031285 8.873099 6.642404 4.854399 31 32 33 34 35 31 H 0.000000 32 H 1.762937 0.000000 33 H 2.467951 3.055285 0.000000 34 H 2.447672 3.062284 2.710536 0.000000 35 H 2.687261 2.468159 3.828080 1.768369 0.000000 36 H 6.649456 7.181455 4.928237 4.734609 6.194861 37 H 8.099993 7.829479 7.085416 5.862936 6.248596 38 H 2.605566 2.471989 1.759043 3.857344 4.308012 39 O 5.737725 4.138235 5.473478 5.737346 4.986378 40 O 6.509614 5.010507 6.690228 5.892789 4.731608 41 C 6.061888 4.324328 6.327003 6.317469 5.217375 42 C 6.024040 4.380071 6.586501 5.923167 4.565111 43 H 7.135551 5.391896 7.317280 7.387663 6.287402 44 H 5.618230 3.860497 6.111381 6.294130 5.190053 45 H 6.849618 5.211405 7.608431 6.822843 5.334479 46 H 5.113175 3.538274 5.961094 5.087745 3.607652 36 37 38 39 40 36 H 0.000000 37 H 4.284216 0.000000 38 H 6.523279 8.179344 0.000000 39 O 8.026863 7.073023 4.724890 0.000000 40 O 8.324163 6.249509 6.383132 2.459462 0.000000 41 C 9.172310 8.005726 5.424509 1.416291 2.335490 42 C 9.006776 7.405833 5.995825 2.361179 1.402961 43 H 10.019167 8.612905 6.350743 2.060142 2.776620 44 H 9.500124 8.744994 4.988205 2.060241 3.277878 45 H 10.018817 8.179601 6.963504 3.295631 2.054772 46 H 8.600156 7.320658 5.453910 2.812847 2.065912 41 42 43 44 45 41 C 0.000000 42 C 1.530051 0.000000 43 H 1.095830 2.168783 0.000000 44 H 1.092641 2.192084 1.776011 0.000000 45 H 2.184474 1.092983 2.406618 2.707937 0.000000 46 H 2.172058 1.098342 3.055958 2.417214 1.776451 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3049838 0.1740934 0.1248254 Leave Link 202 at Mon Mar 12 14:27:52 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2329.2576400020 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035510993 Hartrees. Nuclear repulsion after empirical dispersion term = 2329.2540889026 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3696 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 249 GePol: Fraction of low-weight points (<1% of avg) = 6.74% GePol: Cavity surface area = 401.822 Ang**2 GePol: Cavity volume = 506.500 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085171287 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2329.2455717739 Hartrees. Leave Link 301 at Mon Mar 12 14:27:52 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= 61075 NPrTT= 188181 LenC2= 51937 LenP2D= 110797. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 14:27:55 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 14:27:56 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000053 -0.000159 0.000079 Rot= 1.000000 -0.000005 0.000031 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= -1555.74781957056 Leave Link 401 at Mon Mar 12 14:28:06 2018, MaxMem= 3087007744 cpu: 117.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2527. Iteration 1 A*A^-1 deviation from orthogonality is 7.59D-15 for 2117 663. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2056. Iteration 1 A^-1*A deviation from orthogonality is 9.58D-11 for 2193 2145. E= -1556.36877767074 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36877767074 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-05 BMatP= 7.41D-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= 0.696 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=2.10D-03 OVMax= 2.94D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.86D-05 CP: 1.00D+00 E= -1556.36886995075 Delta-E= -0.000092280011 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36886995075 IErMin= 2 ErrMin= 3.84D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 7.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-01 0.102D+01 Coeff: -0.241D-01 0.102D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=4.80D-04 DE=-9.23D-05 OVMax= 1.08D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.71D-06 CP: 1.00D+00 1.08D+00 E= -1556.36887347774 Delta-E= -0.000003526986 Rises=F Damp=F DIIS: error= 5.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36887347774 IErMin= 2 ErrMin= 3.84D-05 ErrMax= 5.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-06 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.562D+00 0.498D+00 Coeff: -0.601D-01 0.562D+00 0.498D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=2.39D-04 DE=-3.53D-06 OVMax= 3.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.09D+00 7.66D-01 E= -1556.36887662072 Delta-E= -0.000003142987 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36887662072 IErMin= 4 ErrMin= 7.68D-06 ErrMax= 7.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-02-0.362D-01 0.983D-01 0.945D+00 Coeff: -0.689D-02-0.362D-01 0.983D-01 0.945D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=7.72D-07 MaxDP=9.78D-05 DE=-3.14D-06 OVMax= 2.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.68D-07 CP: 1.00D+00 1.10D+00 8.75D-01 1.14D+00 E= -1556.36887678295 Delta-E= -0.000000162224 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36887678295 IErMin= 5 ErrMin= 3.06D-06 ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.496D-01-0.302D-02 0.305D+00 0.746D+00 Coeff: 0.156D-02-0.496D-01-0.302D-02 0.305D+00 0.746D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=3.07D-05 DE=-1.62D-07 OVMax= 5.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.10D+00 8.98D-01 1.20D+00 1.02D+00 E= -1556.36887679692 Delta-E= -0.000000013970 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36887679692 IErMin= 6 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.177D-01-0.125D-01 0.309D-01 0.343D+00 0.655D+00 Coeff: 0.137D-02-0.177D-01-0.125D-01 0.309D-01 0.343D+00 0.655D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=9.36D-08 MaxDP=1.12D-05 DE=-1.40D-08 OVMax= 1.95D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.27D-08 CP: 1.00D+00 1.10D+00 9.06D-01 1.22D+00 1.10D+00 CP: 1.01D+00 E= -1556.36887679974 Delta-E= -0.000000002824 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36887679974 IErMin= 7 ErrMin= 5.82D-07 ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03 0.599D-03-0.433D-02-0.304D-01 0.271D-01 0.238D+00 Coeff-Com: 0.769D+00 Coeff: 0.261D-03 0.599D-03-0.433D-02-0.304D-01 0.271D-01 0.238D+00 Coeff: 0.769D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=4.55D-06 DE=-2.82D-09 OVMax= 8.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.10D+00 9.07D-01 1.22D+00 1.14D+00 CP: 1.10D+00 9.72D-01 E= -1556.36887680021 Delta-E= -0.000000000465 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36887680021 IErMin= 8 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-04 0.273D-02-0.205D-03-0.180D-01-0.342D-01 0.145D-01 Coeff-Com: 0.320D+00 0.715D+00 Coeff: -0.653D-04 0.273D-02-0.205D-03-0.180D-01-0.342D-01 0.145D-01 Coeff: 0.320D+00 0.715D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.77D-06 DE=-4.65D-10 OVMax= 2.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.44D-09 CP: 1.00D+00 1.10D+00 9.08D-01 1.23D+00 1.15D+00 CP: 1.13D+00 1.09D+00 1.00D+00 E= -1556.36887680000 Delta-E= 0.000000000203 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36887680021 IErMin= 9 ErrMin= 2.97D-08 ErrMax= 2.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-04 0.814D-03 0.257D-03-0.365D-02-0.126D-01-0.114D-01 Coeff-Com: 0.489D-01 0.214D+00 0.764D+00 Coeff: -0.371D-04 0.814D-03 0.257D-03-0.365D-02-0.126D-01-0.114D-01 Coeff: 0.489D-01 0.214D+00 0.764D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=4.05D-07 DE= 2.03D-10 OVMax= 6.35D-07 Error on total polarization charges = 0.01680 SCF Done: E(RM062X) = -1556.36887680 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0037 KE= 1.550676218382D+03 PE=-8.316799712603D+03 EE= 2.880509045648D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 14:49:54 2018, MaxMem= 3087007744 cpu: 15625.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 14:49:54 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.55717226D+02 Leave Link 801 at Mon Mar 12 14:49:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 14:49:54 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 Mon Mar 12 14:49:55 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 14:49:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 14:49:55 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= 61075 NPrTT= 188181 LenC2= 51937 LenP2D= 110797. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Mon Mar 12 14:50:21 2018, MaxMem= 3087007744 cpu: 308.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 14:50:21 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 Mon Mar 12 14:56:05 2018, MaxMem= 3087007744 cpu: 4126.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.15262889D+00 1.13506479D+00 2.85056235D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001010966 0.000615133 -0.000530142 2 6 -0.000243103 0.000228283 -0.000226967 3 6 -0.000103735 0.000122414 -0.000070158 4 6 -0.000232413 0.000305590 -0.000258976 5 6 0.000087111 0.000103599 0.000074950 6 6 -0.000031749 0.000291862 -0.000122408 7 6 0.000118354 0.000188582 0.000066715 8 8 -0.000745312 0.000602051 -0.000330639 9 14 0.000645884 -0.000735251 -0.000391588 10 1 -0.000000233 -0.000084841 -0.000057235 11 6 -0.000781937 -0.000037661 0.000195910 12 6 -0.000147953 0.000029321 -0.000062172 13 6 0.000497291 0.000142608 0.000327361 14 6 0.000476783 0.000242544 0.000441760 15 6 0.000500401 0.000088793 0.000239711 16 6 0.000460866 0.000213831 0.000362307 17 6 0.000490508 0.000088534 0.000208377 18 6 0.000488837 0.000102234 0.000236786 19 1 0.000037142 0.000021514 0.000041192 20 1 0.000037477 -0.000004640 0.000009721 21 1 0.000028904 0.000018704 0.000033720 22 1 0.000039068 0.000001671 0.000009958 23 1 0.000029257 0.000008731 0.000010034 24 1 -0.000009377 0.000001780 -0.000009418 25 1 0.000003955 -0.000008657 -0.000007962 26 6 -0.000645765 -0.000095020 0.000296244 27 6 -0.000216850 -0.000047518 0.000301813 28 1 0.000021833 0.000008513 0.000015588 29 1 -0.000010557 0.000003127 -0.000002333 30 1 -0.000023090 0.000034782 -0.000035059 31 1 -0.000070248 -0.000016886 0.000042472 32 1 -0.000062595 -0.000003418 0.000007964 33 1 -0.000013156 -0.000007586 0.000042536 34 1 -0.000056190 -0.000017210 0.000042460 35 1 -0.000093367 0.000003028 -0.000005639 36 1 0.000011910 -0.000001347 0.000019061 37 1 0.000000090 0.000029346 -0.000012201 38 1 -0.000005892 -0.000006141 0.000025209 39 8 0.000244236 -0.000619962 -0.000128054 40 8 0.000183580 -0.000670689 -0.000308540 41 6 0.000019801 -0.000472654 -0.000201883 42 6 0.000074560 -0.000512499 -0.000212780 43 1 -0.000004864 -0.000026598 -0.000018141 44 1 -0.000004102 -0.000047495 -0.000021057 45 1 0.000008031 -0.000039657 -0.000015502 46 1 0.000007575 -0.000040842 -0.000022996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010966 RMS 0.000263430 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 14:56:05 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 Pt 15 Step number 1 out of a maximum of 500 Point Number: 15 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.892003 -0.092160 0.352729 2 6 1.866930 1.691066 0.515695 3 6 2.912234 2.464663 0.013346 4 6 0.785585 2.297802 1.146231 5 6 2.869842 3.843260 0.139551 6 6 0.750232 3.679261 1.273317 7 6 1.788631 4.449053 0.769668 8 8 0.577250 -0.671966 0.880090 9 14 -0.984545 -0.950972 -0.165446 10 1 -0.348141 0.073685 -1.094443 11 6 3.340348 -0.793741 1.190054 12 6 2.355967 -0.607183 -1.326065 13 6 -2.724300 -0.180093 -0.443595 14 6 -3.904374 -0.789878 0.005221 15 6 -2.865938 0.940582 -1.264837 16 6 -5.156670 -0.315134 -0.363176 17 6 -4.114283 1.435905 -1.628684 18 6 -5.265522 0.802610 -1.182359 19 1 -3.828465 -1.656994 0.648583 20 1 -1.973714 1.432484 -1.640400 21 1 -6.050984 -0.816483 -0.012194 22 1 -4.188498 2.309443 -2.265409 23 1 -6.240848 1.175448 -1.470788 24 1 1.660278 -1.408326 -1.590680 25 1 2.228801 0.198710 -2.046481 26 6 3.916000 -1.790496 0.173917 27 6 3.795185 -1.131082 -1.202915 28 1 1.757244 5.526775 0.865873 29 1 3.756475 1.996926 -0.481795 30 1 -0.024106 1.691326 1.532236 31 1 4.946272 -2.046232 0.417257 32 1 3.329819 -2.712774 0.191988 33 1 4.505459 -0.303624 -1.273832 34 1 4.047460 0.017635 1.378343 35 1 3.058170 -1.230562 2.146743 36 1 3.677293 4.446367 -0.254395 37 1 -0.091383 4.152478 1.761842 38 1 4.022860 -1.826915 -2.009302 39 8 -0.585752 -2.304182 -1.083294 40 8 -1.519664 -1.901393 1.156019 41 6 -0.877292 -3.513773 -0.406704 42 6 -0.933562 -3.174032 1.084090 43 1 -1.845914 -3.898510 -0.745217 44 1 -0.110177 -4.257836 -0.634234 45 1 -1.533723 -3.898046 1.641065 46 1 0.077895 -3.161959 1.512067 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 4.03630 # 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 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 12 14:56:06 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 1.886402 -0.088632 0.349877 2 6 0 1.863340 1.694337 0.512472 3 6 0 2.910830 2.466426 0.012337 4 6 0 0.782255 2.302257 1.142380 5 6 0 2.871091 3.844885 0.140617 6 6 0 0.749661 3.683589 1.271477 7 6 0 1.790418 4.451916 0.770490 8 8 0 0.569479 -0.665545 0.876820 9 14 0 -0.980687 -0.955881 -0.167949 10 1 0 -0.346186 0.061177 -1.108310 11 6 0 3.329322 -0.794136 1.192790 12 6 0 2.353779 -0.606756 -1.326883 13 6 0 -2.717775 -0.178159 -0.439110 14 6 0 -3.897923 -0.786339 0.011494 15 6 0 -2.858912 0.941719 -1.261542 16 6 0 -5.150038 -0.311816 -0.357661 17 6 0 -4.107079 1.437208 -1.625525 18 6 0 -5.258500 0.804534 -1.178701 19 1 0 -3.822104 -1.652740 0.655733 20 1 0 -1.966513 1.431841 -1.638921 21 1 0 -6.044486 -0.812553 -0.006155 22 1 0 -4.181081 2.309834 -2.263520 23 1 0 -6.233694 1.176838 -1.468250 24 1 0 1.658283 -1.407809 -1.592210 25 1 0 2.229166 0.198171 -2.048797 26 6 0 3.906638 -1.791842 0.178452 27 6 0 3.792053 -1.131870 -1.198601 28 1 0 1.761274 5.529536 0.868512 29 1 0 3.754749 1.997641 -0.482334 30 1 0 -0.029191 1.696923 1.526453 31 1 0 4.935475 -2.049727 0.425513 32 1 0 3.318488 -2.712909 0.194127 33 1 0 4.503487 -0.305156 -1.266624 34 1 0 4.037817 0.015043 1.385076 35 1 0 3.041340 -1.230914 2.147777 36 1 0 3.680260 4.446938 -0.251402 37 1 0 -0.091587 4.157825 1.759639 38 1 0 4.021856 -1.827692 -2.004385 39 8 0 -0.583152 -2.310985 -1.084808 40 8 0 -1.517747 -1.908968 1.152587 41 6 0 -0.876787 -3.520681 -0.409755 42 6 0 -0.932361 -3.181400 1.080895 43 1 0 -1.846216 -3.903361 -0.748382 44 1 0 -0.111068 -4.265973 -0.638044 45 1 0 -1.531964 -3.905521 1.638430 46 1 0 0.079662 -3.169819 1.508129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.790516 0.000000 3 C 2.773393 1.394092 0.000000 4 C 2.750191 1.391077 2.415529 0.000000 5 C 4.060290 2.403891 1.384985 2.783247 0.000000 6 C 4.046132 2.402810 2.781650 1.387735 2.409425 7 C 4.560998 2.770583 2.402560 2.403274 1.390354 8 O 1.531268 2.715855 4.004809 2.987247 5.116970 9 Si 3.039814 3.946533 5.185421 3.929426 6.162691 10 H 2.670806 3.190008 4.201098 3.370671 5.121243 11 C 1.813906 2.967227 3.492831 4.009706 4.778865 12 C 1.816154 2.986433 3.398273 4.126657 4.715747 13 C 4.672148 5.039679 6.235289 4.572066 6.910600 14 C 5.836070 6.292606 7.545833 5.720349 8.202711 15 C 5.116278 5.100316 6.102247 4.570339 6.574752 16 C 7.075444 7.346376 8.534232 6.653991 9.047925 17 C 6.492474 6.346893 7.279624 5.684645 7.590192 18 C 7.360973 7.373765 8.421307 6.642387 8.779213 19 H 5.926805 6.599069 7.919210 6.089248 8.676870 20 H 4.594792 4.400588 5.252190 4.006118 5.691393 21 H 7.971814 8.311870 9.536757 7.591151 10.059860 22 H 7.028289 6.679820 7.449782 6.019545 7.607194 23 H 8.416827 8.351828 9.352941 7.570040 9.623100 24 H 2.358807 3.754337 4.376429 4.691481 5.662542 25 H 2.439955 2.988718 3.139732 4.087093 4.301641 26 C 2.647954 4.054637 4.376308 5.239520 5.731184 27 C 2.667890 3.825592 3.897519 5.131501 5.235433 28 H 5.643443 3.853042 3.381887 3.383609 2.144662 29 H 2.921615 2.158486 1.084738 3.401207 2.140380 30 H 2.870895 2.147053 3.395350 1.082767 3.865995 31 H 3.626080 4.843923 4.966441 6.058292 6.252143 32 H 2.993653 4.652163 5.198533 5.699434 6.573255 33 H 3.083682 3.759459 3.442958 5.142905 4.676310 34 H 2.389763 2.882675 3.027175 3.986092 4.192566 35 H 2.423042 3.552323 4.271704 4.312492 5.460898 36 H 4.914352 3.385486 2.141030 3.865322 1.082082 37 H 4.892062 3.383184 3.863729 2.141901 3.390667 38 H 3.623126 4.837195 4.872473 6.119937 6.172797 39 O 3.618822 4.957745 6.019576 5.301576 7.164370 40 O 3.942867 4.982500 6.329023 4.798388 7.307038 41 C 4.471154 5.962819 7.097158 6.250452 8.282575 42 C 4.247944 5.649059 6.914468 5.745797 8.044815 43 H 5.448923 6.832626 7.986386 6.999538 9.114747 44 H 4.734559 6.383359 7.408107 6.863641 8.676727 45 H 5.283393 6.644869 7.936265 6.643658 9.038757 46 H 3.754940 5.275686 6.482296 5.529108 7.672564 6 7 8 9 10 6 C 0.000000 7 C 1.387259 0.000000 8 O 4.370719 5.262167 0.000000 9 Si 5.156621 6.148493 1.891785 0.000000 10 H 4.470586 5.231974 2.303759 1.523574 0.000000 11 C 5.168256 5.483395 2.780847 4.522605 4.419953 12 C 5.266092 5.505135 2.836104 3.547348 2.789932 13 C 5.464643 6.574537 3.574249 1.922461 2.475792 14 C 6.570225 7.769982 4.552039 2.927663 3.819304 15 C 5.191902 6.169839 4.348534 2.885232 2.666951 16 C 7.309158 8.493279 5.861905 4.223067 4.876432 17 C 6.084963 7.043424 5.705566 4.198301 4.037980 18 C 7.098614 8.172514 6.352294 4.735015 4.968739 19 H 7.053834 8.293394 4.506599 3.039361 4.258094 20 H 4.573663 5.388938 4.142371 2.972681 2.187631 21 H 8.246701 9.471195 6.674263 5.068410 5.869308 22 H 6.220581 7.032250 6.425141 5.029795 4.593189 23 H 7.909308 8.951227 7.428115 5.816645 6.003083 24 H 5.911737 6.319508 2.798671 3.032643 2.531793 25 H 5.036000 5.122033 3.472722 3.895200 2.745127 26 C 6.414169 6.619170 3.590668 4.970389 4.814140 27 C 6.208549 6.250002 3.861323 4.885925 4.307730 28 H 2.143189 1.082461 6.308682 7.117109 6.184833 29 H 3.866372 3.384026 4.368730 5.589856 4.578145 30 H 2.149061 3.387099 2.522238 3.288421 3.117391 31 H 7.148959 7.230612 4.602343 6.045632 5.891050 32 H 6.976729 7.348599 3.494971 4.658449 4.777209 33 H 6.036825 5.842971 4.494514 5.630870 4.866065 34 H 4.927789 5.011423 3.570839 5.342280 5.043667 35 H 5.492908 5.979655 2.836384 4.649186 4.873082 36 H 3.389731 2.148439 6.089936 7.135955 6.015103 37 H 1.082080 2.146356 4.947855 5.536794 5.007242 38 H 7.198108 7.218915 4.644441 5.399813 4.842578 39 O 6.577492 7.403567 2.807849 1.683737 2.384084 40 O 6.035891 7.179889 2.445130 1.714825 3.219578 41 C 7.574522 8.489362 3.449459 2.578267 3.687712 42 C 7.070615 8.110326 2.937124 2.552426 3.956075 43 H 8.269233 9.238113 4.354345 3.126288 4.254080 44 H 8.220867 9.033338 3.964976 3.454552 4.358974 45 H 7.933162 9.035391 3.936186 3.502468 4.968435 46 H 6.890146 7.846123 2.628662 2.972389 4.179286 11 12 13 14 15 11 C 0.000000 12 C 2.708422 0.000000 13 C 6.293641 5.166478 0.000000 14 C 7.323155 6.395880 1.402026 0.000000 15 C 6.879766 5.438215 1.396582 2.384607 0.000000 16 C 8.633428 7.571898 2.437293 1.388970 2.763622 17 C 8.259652 6.783042 2.438679 2.769068 1.391371 18 C 9.051542 7.743416 2.822758 2.408031 2.404933 19 H 7.222778 6.570112 2.143038 1.082332 3.366734 20 H 6.404642 4.787292 2.143838 3.372616 1.085822 21 H 9.450190 8.503972 3.414222 2.146796 3.847252 22 H 8.831018 7.217214 3.414651 3.852552 2.150309 23 H 10.120137 8.771880 3.906000 3.391097 3.389272 24 H 3.305328 1.093526 4.689517 5.816315 5.102418 25 H 3.564113 1.088391 5.215836 6.538752 5.202035 26 C 1.535446 2.466137 6.846036 7.870838 7.437648 27 C 2.459052 1.536500 6.623010 7.792269 6.966998 28 H 6.523247 6.544073 7.372214 8.523572 6.850644 29 H 3.283451 3.075526 6.828583 8.158297 6.742600 30 H 4.194797 4.373443 3.822023 4.840329 4.043584 31 H 2.178290 3.437762 7.926069 8.932887 8.517474 32 H 2.163131 2.771284 6.577418 7.471386 7.323629 33 H 2.768842 2.171598 7.269631 8.511687 7.467238 34 H 1.092570 3.252282 7.000215 8.093510 7.445011 35 H 1.088903 3.596606 6.400601 7.274251 7.152396 36 H 5.447725 5.334420 7.896937 9.213315 7.487838 37 H 6.045317 6.181234 5.525588 6.479890 5.208547 38 H 3.430710 2.175357 7.112923 8.238391 7.454288 39 O 4.774489 3.404198 3.085853 3.809741 3.973713 40 O 4.973786 4.778309 2.639938 2.868384 3.969025 41 C 5.262467 4.446194 3.816091 4.096503 4.956548 42 C 4.886051 4.819222 3.810194 3.959103 5.118469 43 H 6.342052 5.370496 3.838280 3.808246 4.976312 44 H 5.219377 4.465405 4.852290 5.183630 5.921101 45 H 5.788905 5.896943 4.428944 4.239573 5.802272 46 H 4.037772 4.447268 4.535133 4.872584 5.762902 16 17 18 19 20 16 C 0.000000 17 C 2.398817 0.000000 18 C 1.390003 1.387695 0.000000 19 H 2.142068 3.851380 3.386234 0.000000 20 H 3.849259 2.140614 3.382675 4.268875 0.000000 21 H 1.083666 3.381912 2.146535 2.466373 4.932859 22 H 3.382931 1.083508 2.145598 4.934865 2.462784 23 H 2.150305 2.148260 1.083260 4.281774 4.278199 24 H 7.005608 6.429201 7.273743 5.928565 4.604882 25 H 7.587666 6.470113 7.562399 6.881730 4.392455 26 C 9.192457 8.826140 9.621995 7.744714 6.941821 27 C 9.018905 8.317374 9.255407 7.853995 6.318827 28 H 9.131874 7.576605 8.705972 9.099696 6.080685 29 H 9.200237 7.964252 9.118502 8.487000 5.864355 30 H 5.814464 5.160580 5.954820 5.134645 3.720629 31 H 10.264076 9.906222 10.706887 8.769594 8.001290 32 H 8.819617 8.699060 9.371328 7.233608 6.962058 33 H 9.696226 8.792411 9.825250 8.650254 6.709446 34 H 9.357384 8.799181 9.675627 8.067948 6.870506 35 H 8.615139 8.512143 9.170379 7.036405 6.819673 36 H 10.031509 8.461048 9.696825 9.711561 6.549967 37 H 7.074501 5.914835 6.824616 6.992713 4.743053 38 H 9.441038 8.768277 9.681703 8.284596 6.827787 39 O 5.038041 5.172947 5.619088 3.735448 4.028582 40 O 4.245619 5.061565 5.176025 2.371197 4.376633 41 C 5.344174 6.040988 6.204690 3.646829 5.217837 42 C 5.300260 6.223751 6.301502 3.296692 5.454252 43 H 4.895620 5.865369 5.830363 3.307713 5.410352 44 H 6.411332 7.033455 7.245578 4.719600 6.075320 45 H 5.476272 6.769739 6.633846 3.359383 6.278320 46 H 6.244927 6.969453 7.177083 4.272222 5.938521 21 22 23 24 25 21 H 0.000000 22 H 4.279869 0.000000 23 H 2.476126 2.475753 0.000000 24 H 7.886860 6.954833 8.305364 0.000000 25 H 8.581799 6.752517 8.539018 1.764525 0.000000 26 C 10.000898 9.391388 10.693504 2.887529 3.425595 27 C 9.913697 8.749300 10.291669 2.187245 2.221364 28 H 10.095397 7.449007 9.398189 7.361556 6.095331 29 H 10.205339 8.139256 10.070489 4.150191 2.831837 30 H 6.695531 5.654887 6.909023 4.713066 4.486518 31 H 11.057870 10.456972 11.779109 3.901698 4.301088 32 H 9.555980 9.354759 10.446905 2.765966 3.832977 33 H 10.635129 9.124347 10.840850 3.068719 2.457167 34 H 10.211428 9.280550 10.723580 4.068282 3.885387 35 H 9.347015 9.173865 10.242030 3.991446 4.507010 36 H 11.058620 8.391455 10.510031 6.337524 4.836147 37 H 7.953597 6.027010 7.551890 6.728537 5.963969 38 H 10.312840 9.190998 10.700044 2.435706 2.705519 39 O 5.764977 5.973811 6.651358 2.469255 3.890279 40 O 4.799602 6.046605 6.215396 4.227557 5.359874 41 C 5.848245 6.953395 7.203024 3.505569 5.115004 42 C 5.738200 7.203676 7.320965 4.123416 5.586745 43 H 5.265878 6.808159 6.751045 4.384215 5.926414 44 H 6.894261 7.902430 8.234074 3.494301 5.234071 45 H 5.712614 7.802158 7.588683 5.182015 6.676978 46 H 6.734608 7.899738 8.222575 3.899850 5.349341 26 27 28 29 30 26 C 0.000000 27 C 1.531329 0.000000 28 H 7.660375 7.264389 0.000000 29 H 3.849661 3.210649 4.274694 0.000000 30 H 5.429488 5.479954 4.281071 4.294631 0.000000 31 H 1.089059 2.188063 8.229035 4.312713 6.316436 32 H 1.092946 2.159546 8.415320 4.778829 5.694617 33 H 2.157478 1.092805 6.791330 2.545308 5.688125 34 H 2.176691 2.837463 5.988248 2.738256 4.403324 35 H 2.222976 3.430981 6.998483 4.224927 4.287940 36 H 6.257667 5.659751 2.471584 2.461287 4.948068 37 H 7.340606 7.198244 2.471597 4.948448 2.472712 38 H 2.186170 1.089158 8.215386 4.125671 6.426563 39 O 4.692926 4.532735 8.413416 6.143665 4.815484 40 O 5.512405 5.858835 8.134127 6.762676 3.918932 41 C 5.120159 5.303467 9.513136 7.204740 5.629451 42 C 5.114801 5.631764 9.120372 7.157874 4.981192 43 H 6.197811 6.298725 10.227799 8.140234 6.311865 44 H 4.788523 5.036981 10.085998 7.362177 6.344121 45 H 6.014779 6.639808 10.022898 8.203311 5.801573 46 H 4.279323 5.026079 8.883451 6.646116 4.867994 31 32 33 34 35 31 H 0.000000 32 H 1.762951 0.000000 33 H 2.468495 3.055371 0.000000 34 H 2.447412 3.062273 2.711253 0.000000 35 H 2.687824 2.467767 3.827929 1.768357 0.000000 36 H 6.651348 7.182812 4.928567 4.737890 6.196957 37 H 8.098453 7.828565 7.084573 5.861306 6.245349 38 H 2.605457 2.472204 1.759084 3.858028 4.307901 39 O 5.727527 4.125532 5.470860 5.732721 4.975249 40 O 6.495577 4.995411 6.684314 5.883890 4.715446 41 C 6.053409 4.314800 6.326229 6.314752 5.209196 42 C 6.011797 4.367557 6.582710 5.917131 4.553343 43 H 7.127785 5.383276 7.316719 7.384265 6.278369 44 H 5.613421 3.855693 6.113698 6.295503 5.187491 45 H 6.836878 5.199541 7.604515 6.815972 5.322412 46 H 5.099567 3.524963 5.956155 5.081877 3.597227 36 37 38 39 40 36 H 0.000000 37 H 4.284238 0.000000 38 H 6.523851 8.180141 0.000000 39 O 8.033727 7.083644 4.720730 0.000000 40 O 8.329946 6.261663 6.376541 2.457849 0.000000 41 C 9.180126 8.017622 5.422707 1.416080 2.334387 42 C 9.013480 7.418343 5.991306 2.360051 1.402462 43 H 10.025788 8.622738 6.349819 2.060139 2.774739 44 H 9.509915 8.758403 4.989305 2.060203 3.277281 45 H 10.025085 8.191882 6.959338 3.295271 2.054864 46 H 8.606698 7.333959 5.447931 2.810737 2.065882 41 42 43 44 45 41 C 0.000000 42 C 1.529784 0.000000 43 H 1.095858 2.168551 0.000000 44 H 1.092657 2.192161 1.776062 0.000000 45 H 2.184587 1.093033 2.407411 2.707619 0.000000 46 H 2.171676 1.098568 3.055966 2.417434 1.776394 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3045678 0.1745714 0.1249631 Leave Link 202 at Mon Mar 12 14:56:06 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2329.9738803534 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035529873 Hartrees. Nuclear repulsion after empirical dispersion term = 2329.9703273660 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 45 ( 97.83%) GePol: Number of points = 3695 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 247 GePol: Fraction of low-weight points (<1% of avg) = 6.68% GePol: Cavity surface area = 401.728 Ang**2 GePol: Cavity volume = 506.346 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085176599 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2329.9618097061 Hartrees. Leave Link 301 at Mon Mar 12 14:56:07 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= 61075 NPrTT= 188181 LenC2= 51947 LenP2D= 110829. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 14:56:10 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 14:56:10 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000045 -0.000146 0.000089 Rot= 1.000000 -0.000004 0.000031 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= -1555.74807252265 Leave Link 401 at Mon Mar 12 14:56:20 2018, MaxMem= 3087007744 cpu: 118.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2871. Iteration 1 A*A^-1 deviation from orthogonality is 7.14D-15 for 2569 1834. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-09 for 2195 2146. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 83. Iteration 2 A*A^-1 deviation from orthogonality is 1.21D-14 for 2386 1146. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 1974. Iteration 2 A^-1*A deviation from orthogonality is 9.96D-16 for 1833 1168. E= -1556.36900239486 DIIS: error= 2.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36900239486 IErMin= 1 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-05 BMatP= 6.90D-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= 0.696 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=2.12D-03 OVMax= 2.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 1.00D+00 E= -1556.36908664750 Delta-E= -0.000084252638 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36908664750 IErMin= 2 ErrMin= 3.51D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 6.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-01 0.103D+01 Coeff: -0.311D-01 0.103D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=4.54D-04 DE=-8.43D-05 OVMax= 1.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.37D-06 CP: 1.00D+00 1.08D+00 E= -1556.36908993770 Delta-E= -0.000003290199 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36908993770 IErMin= 2 ErrMin= 3.51D-05 ErrMax= 4.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-01 0.561D+00 0.498D+00 Coeff: -0.590D-01 0.561D+00 0.498D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.19D-04 DE=-3.29D-06 OVMax= 2.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.09D+00 7.72D-01 E= -1556.36909255567 Delta-E= -0.000002617970 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36909255567 IErMin= 4 ErrMin= 7.35D-06 ErrMax= 7.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02-0.458D-01 0.991D-01 0.952D+00 Coeff: -0.571D-02-0.458D-01 0.991D-01 0.952D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=9.23D-05 DE=-2.62D-06 OVMax= 1.98D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.32D-07 CP: 1.00D+00 1.10D+00 8.85D-01 1.13D+00 E= -1556.36909270071 Delta-E= -0.000000145046 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36909270071 IErMin= 5 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.503D-01-0.563D-03 0.310D+00 0.739D+00 Coeff: 0.163D-02-0.503D-01-0.563D-03 0.310D+00 0.739D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.78D-05 DE=-1.45D-07 OVMax= 4.57D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.10D+00 9.09D-01 1.19D+00 1.01D+00 E= -1556.36909271246 Delta-E= -0.000000011747 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36909271246 IErMin= 6 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 9.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.170D-01-0.115D-01 0.326D-01 0.339D+00 0.656D+00 Coeff: 0.128D-02-0.170D-01-0.115D-01 0.326D-01 0.339D+00 0.656D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=8.41D-08 MaxDP=1.00D-05 DE=-1.17D-08 OVMax= 1.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 1.10D+00 9.16D-01 1.21D+00 1.09D+00 CP: 1.01D+00 E= -1556.36909271487 Delta-E= -0.000000002415 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36909271487 IErMin= 7 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03 0.104D-02-0.433D-02-0.312D-01 0.251D-01 0.239D+00 Coeff-Com: 0.770D+00 Coeff: 0.220D-03 0.104D-02-0.433D-02-0.312D-01 0.251D-01 0.239D+00 Coeff: 0.770D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=4.23D-06 DE=-2.41D-09 OVMax= 7.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 1.10D+00 9.17D-01 1.22D+00 1.13D+00 CP: 1.10D+00 9.68D-01 E= -1556.36909271519 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36909271519 IErMin= 8 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-04 0.275D-02-0.403D-03-0.185D-01-0.330D-01 0.180D-01 Coeff-Com: 0.324D+00 0.708D+00 Coeff: -0.658D-04 0.275D-02-0.403D-03-0.185D-01-0.330D-01 0.180D-01 Coeff: 0.324D+00 0.708D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.60D-06 DE=-3.16D-10 OVMax= 2.55D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.85D-09 CP: 1.00D+00 1.10D+00 9.18D-01 1.22D+00 1.14D+00 CP: 1.13D+00 1.08D+00 9.96D-01 E= -1556.36909271516 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36909271519 IErMin= 9 ErrMin= 2.71D-08 ErrMax= 2.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-13 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04 0.779D-03 0.197D-03-0.364D-02-0.118D-01-0.104D-01 Coeff-Com: 0.479D-01 0.206D+00 0.771D+00 Coeff: -0.343D-04 0.779D-03 0.197D-03-0.364D-02-0.118D-01-0.104D-01 Coeff: 0.479D-01 0.206D+00 0.771D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=3.84D-07 DE= 2.73D-11 OVMax= 5.73D-07 Error on total polarization charges = 0.01680 SCF Done: E(RM062X) = -1556.36909272 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0037 KE= 1.550679634097D+03 PE=-8.318225153519D+03 EE= 2.881214617001D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 15:18:04 2018, MaxMem= 3087007744 cpu: 15570.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 15:18:04 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.55159271D+02 Leave Link 801 at Mon Mar 12 15:18:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 15:18:04 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 Mon Mar 12 15:18:05 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 15:18:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 15:18:05 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= 61075 NPrTT= 188181 LenC2= 51947 LenP2D= 110829. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 302 Leave Link 701 at Mon Mar 12 15:18:31 2018, MaxMem= 3087007744 cpu: 308.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 15:18:31 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 Mon Mar 12 15:24:16 2018, MaxMem= 3087007744 cpu: 4129.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.16714120D+00 1.15107160D+00 2.93698802D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000943834 0.000598757 -0.000457890 2 6 -0.000229826 0.000228548 -0.000214851 3 6 -0.000096718 0.000124544 -0.000061955 4 6 -0.000223888 0.000306161 -0.000257046 5 6 0.000086762 0.000109212 0.000069385 6 6 -0.000032999 0.000294914 -0.000133568 7 6 0.000112976 0.000192349 0.000052779 8 8 -0.000684620 0.000550299 -0.000293814 9 14 0.000550207 -0.000769157 -0.000408412 10 1 0.000001761 -0.000076827 -0.000063185 11 6 -0.000722760 -0.000009956 0.000195085 12 6 -0.000137490 0.000030800 -0.000044199 13 6 0.000450188 0.000103304 0.000287192 14 6 0.000430557 0.000233020 0.000416915 15 6 0.000479224 0.000061532 0.000211247 16 6 0.000416668 0.000250275 0.000372653 17 6 0.000472327 0.000103240 0.000208924 18 6 0.000464672 0.000151163 0.000261101 19 1 0.000032428 0.000020920 0.000038479 20 1 0.000035298 -0.000008984 0.000007904 21 1 0.000024138 0.000024261 0.000035988 22 1 0.000038255 0.000003994 0.000010686 23 1 0.000024558 0.000016994 0.000013750 24 1 -0.000009451 0.000002709 -0.000008070 25 1 0.000005288 -0.000008340 -0.000005392 26 6 -0.000616163 -0.000086828 0.000302015 27 6 -0.000212515 -0.000061125 0.000300444 28 1 0.000020758 0.000009268 0.000013728 29 1 -0.000009549 0.000003148 -0.000000876 30 1 -0.000021684 0.000035248 -0.000034630 31 1 -0.000069106 -0.000016025 0.000041391 32 1 -0.000060699 -0.000002255 0.000010571 33 1 -0.000011794 -0.000008753 0.000040248 34 1 -0.000049578 -0.000012570 0.000037175 35 1 -0.000084677 0.000007546 -0.000003581 36 1 0.000011244 -0.000001171 0.000018627 37 1 -0.000000181 0.000029595 -0.000013845 38 1 -0.000007474 -0.000008625 0.000025163 39 8 0.000237855 -0.000614912 -0.000147978 40 8 0.000173950 -0.000669887 -0.000318297 41 6 0.000047625 -0.000472635 -0.000206555 42 6 0.000090139 -0.000508634 -0.000218250 43 1 -0.000003227 -0.000030251 -0.000019126 44 1 0.000001302 -0.000047177 -0.000021149 45 1 0.000010040 -0.000039809 -0.000016209 46 1 0.000010014 -0.000037877 -0.000022572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943834 RMS 0.000252155 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 15:24:16 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 16 Step number 1 out of a maximum of 500 Point Number: 16 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.886402 -0.088632 0.349877 2 6 1.863340 1.694337 0.512472 3 6 2.910830 2.466426 0.012337 4 6 0.782255 2.302257 1.142380 5 6 2.871091 3.844885 0.140617 6 6 0.749661 3.683589 1.271477 7 6 1.790418 4.451916 0.770490 8 8 0.569479 -0.665545 0.876820 9 14 -0.980687 -0.955881 -0.167949 10 1 -0.346186 0.061177 -1.108310 11 6 3.329322 -0.794136 1.192790 12 6 2.353779 -0.606756 -1.326883 13 6 -2.717775 -0.178159 -0.439110 14 6 -3.897923 -0.786339 0.011494 15 6 -2.858912 0.941719 -1.261542 16 6 -5.150038 -0.311816 -0.357661 17 6 -4.107079 1.437208 -1.625525 18 6 -5.258500 0.804534 -1.178701 19 1 -3.822104 -1.652740 0.655733 20 1 -1.966513 1.431841 -1.638921 21 1 -6.044486 -0.812553 -0.006155 22 1 -4.181081 2.309834 -2.263520 23 1 -6.233694 1.176838 -1.468250 24 1 1.658283 -1.407809 -1.592210 25 1 2.229166 0.198171 -2.048797 26 6 3.906638 -1.791842 0.178452 27 6 3.792053 -1.131870 -1.198601 28 1 1.761274 5.529536 0.868512 29 1 3.754749 1.997641 -0.482334 30 1 -0.029191 1.696923 1.526453 31 1 4.935475 -2.049727 0.425513 32 1 3.318488 -2.712909 0.194127 33 1 4.503487 -0.305156 -1.266624 34 1 4.037817 0.015043 1.385076 35 1 3.041340 -1.230914 2.147777 36 1 3.680260 4.446938 -0.251402 37 1 -0.091587 4.157825 1.759639 38 1 4.021856 -1.827692 -2.004385 39 8 -0.583152 -2.310985 -1.084808 40 8 -1.517747 -1.908968 1.152587 41 6 -0.876787 -3.520681 -0.409755 42 6 -0.932361 -3.181400 1.080895 43 1 -1.846216 -3.903361 -0.748382 44 1 -0.111068 -4.265973 -0.638044 45 1 -1.531964 -3.905521 1.638430 46 1 0.079662 -3.169819 1.508129 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 4.30539 # 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 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 12 15:24:16 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 1.880951 -0.085075 0.347316 2 6 0 1.859787 1.697715 0.509324 3 6 0 2.909485 2.468282 0.011420 4 6 0 0.778903 2.306891 1.138423 5 6 0 2.872378 3.846610 0.141644 6 6 0 0.749035 3.688108 1.269400 7 6 0 1.792184 4.454933 0.771123 8 8 0 0.562021 -0.659403 0.873740 9 14 0 -0.977240 -0.961159 -0.170732 10 1 0 -0.344450 0.048603 -1.121802 11 6 0 3.318733 -0.794093 1.195612 12 6 0 2.351664 -0.606293 -1.327446 13 6 0 -2.711596 -0.176694 -0.435041 14 6 0 -3.891945 -0.782778 0.017658 15 6 0 -2.851983 0.942508 -1.258544 16 6 0 -5.143778 -0.307820 -0.351767 17 6 0 -4.099849 1.438777 -1.622230 18 6 0 -5.251596 0.807266 -1.174523 19 1 0 -3.816427 -1.648543 0.662698 20 1 0 -1.959313 1.430527 -1.637914 21 1 0 -6.038493 -0.807507 0.000556 22 1 0 -4.173442 2.310579 -2.261395 23 1 0 -6.226583 1.179558 -1.464772 24 1 0 1.656214 -1.407107 -1.593529 25 1 0 2.229771 0.197723 -2.050814 26 6 0 3.897355 -1.793119 0.183247 27 6 0 3.788887 -1.132888 -1.194133 28 1 0 1.765261 5.532450 0.870874 29 1 0 3.753145 1.998411 -0.482640 30 1 0 -0.034315 1.702723 1.520549 31 1 0 4.924739 -2.053268 0.433897 32 1 0 3.307105 -2.712873 0.196841 33 1 0 4.501608 -0.307063 -1.259539 34 1 0 4.028648 0.012953 1.391269 35 1 0 3.025376 -1.230430 2.149142 36 1 0 3.683295 4.447570 -0.248426 37 1 0 -0.091898 4.163393 1.757072 38 1 0 4.020568 -1.828919 -1.999191 39 8 0 -0.580512 -2.318008 -1.086578 40 8 0 -1.515857 -1.916840 1.148904 41 6 0 -0.875828 -3.527872 -0.412986 42 6 0 -0.930864 -3.188973 1.077506 43 1 0 -1.845893 -3.908878 -0.751745 44 1 0 -0.111212 -4.274106 -0.641943 45 1 0 -1.529793 -3.913277 1.635611 46 1 0 0.081679 -3.177538 1.504042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.790260 0.000000 3 C 2.773146 1.394112 0.000000 4 C 2.749884 1.391105 2.415691 0.000000 5 C 4.059973 2.403806 1.384964 2.783333 0.000000 6 C 4.045786 2.402739 2.781732 1.387734 2.409470 7 C 4.560610 2.770445 2.402560 2.403275 1.390367 8 O 1.531846 2.715327 4.004572 2.985966 5.116431 9 Si 3.033999 3.947254 5.186605 3.934219 6.166992 10 H 2.669941 3.199813 4.210360 3.386798 5.135089 11 C 1.813707 2.967932 3.494694 4.008755 4.779771 12 C 1.816058 2.987327 3.399521 4.128043 4.717809 13 C 4.659609 5.030186 6.228304 4.563723 6.906541 14 C 5.824241 6.283073 7.538493 5.711304 8.197724 15 C 5.102487 5.088858 6.093874 4.559641 6.569828 16 C 7.062942 7.335774 8.526060 6.643458 9.042207 17 C 6.478518 6.334654 7.270451 5.672482 7.584251 18 C 7.347481 7.362066 8.412411 6.630649 8.773190 19 H 5.916419 6.590932 7.912667 6.081845 8.672274 20 H 4.581027 4.389481 5.244276 3.996735 5.687664 21 H 7.959883 8.301676 9.528758 7.580970 10.054071 22 H 7.014285 6.667259 7.440323 6.007037 7.601155 23 H 8.403277 8.339960 9.343858 7.558065 9.616904 24 H 2.359058 3.755443 4.377807 4.693296 5.664930 25 H 2.439811 2.990179 3.141697 4.089602 4.305136 26 C 2.647682 4.055111 4.377780 5.239007 5.732265 27 C 2.667245 3.825637 3.898093 5.131559 5.236381 28 H 5.643056 3.852901 3.381868 3.383595 2.144654 29 H 2.921447 2.158521 1.084729 3.401341 2.140402 30 H 2.870703 2.147143 3.395513 1.082757 3.866070 31 H 3.625732 4.844532 4.968315 6.057665 6.253492 32 H 2.993640 4.652489 5.199697 5.698808 6.574105 33 H 3.082062 3.758620 3.442780 5.142131 4.676612 34 H 2.389990 2.884477 3.030702 3.985842 4.194694 35 H 2.422421 3.552693 4.273611 4.310549 5.461666 36 H 4.914083 3.385420 2.141000 3.865404 1.082077 37 H 4.891730 3.383123 3.863807 2.141873 3.390707 38 H 3.622851 4.837227 4.872679 6.120290 6.173585 39 O 3.619508 4.962660 6.024471 5.309269 7.171715 40 O 3.941600 4.986887 6.332994 4.806864 7.313586 41 C 4.475571 5.970008 7.103701 6.260149 8.290938 42 C 4.251313 5.655995 6.920213 5.756000 8.052324 43 H 5.451492 6.837854 7.991509 7.007002 9.121832 44 H 4.742924 6.393192 7.416960 6.875430 8.686879 45 H 5.286587 6.651391 7.941629 6.653402 9.045822 46 H 3.760149 5.283864 6.488427 5.540646 7.680026 6 7 8 9 10 6 C 0.000000 7 C 1.387249 0.000000 8 O 4.369482 5.261203 0.000000 9 Si 5.164271 6.155555 1.884490 0.000000 10 H 4.489938 5.250153 2.303291 1.524657 0.000000 11 C 5.167100 5.482958 2.778706 4.511119 4.415819 12 C 5.268198 5.507543 2.837405 3.541966 2.782124 13 C 5.460565 6.571973 3.558438 1.921779 2.475031 14 C 6.564630 7.765993 4.537170 2.926229 3.817628 15 C 5.186149 6.166438 4.332225 2.884779 2.665611 16 C 7.302114 8.488361 5.846505 4.221335 4.873760 17 C 6.077227 7.038565 5.689047 4.197288 4.035596 18 C 7.090809 8.167365 6.335979 4.733396 4.965725 19 H 7.049211 8.289795 4.493745 3.037777 4.256685 20 H 4.569934 5.387413 4.127146 2.972752 2.187205 21 H 8.239603 9.466074 6.659667 5.066481 5.866407 22 H 6.212477 7.027311 6.408937 5.029001 4.590902 23 H 7.901124 8.945833 7.411853 5.814879 5.999681 24 H 5.914436 6.322467 2.800667 3.026268 2.518785 25 H 5.039761 5.126271 3.474058 3.893923 2.740788 26 C 6.413696 6.619328 3.589784 4.957734 4.804998 27 C 6.209001 6.250824 3.861729 4.877787 4.299491 28 H 2.143160 1.082459 6.307680 7.125533 6.204370 29 H 3.866445 3.384050 4.368869 5.588639 4.582637 30 H 2.149062 3.387093 2.520637 3.293297 3.132780 31 H 7.148285 7.230720 4.601047 6.032548 5.882382 32 H 6.976149 7.348621 3.494341 4.643191 4.764286 33 H 6.036450 5.843045 4.493926 5.624155 4.861044 34 H 4.927219 5.011741 3.568950 5.333635 5.043886 35 H 5.490691 5.978549 2.832109 4.634140 4.867312 36 H 3.389758 2.148449 6.089563 7.140096 6.027970 37 H 1.082076 2.146359 4.946438 5.546287 5.028240 38 H 7.198903 7.219913 4.645756 5.392064 4.832006 39 O 6.587242 7.413061 2.810552 1.684401 2.378616 40 O 6.046462 7.189252 2.444267 1.716063 3.223549 41 C 7.585576 8.499740 3.457049 2.580113 3.684556 42 C 7.081887 8.120231 2.944308 2.554095 3.957618 43 H 8.278458 9.247057 4.358823 3.127488 4.248874 44 H 8.233475 9.045209 3.977012 3.456539 4.355512 45 H 7.944068 9.044877 3.942566 3.504738 4.970398 46 H 6.901994 7.856056 2.639889 2.972963 4.181463 11 12 13 14 15 11 C 0.000000 12 C 2.708563 0.000000 13 C 6.277346 5.159220 0.000000 14 C 7.306270 6.389296 1.401962 0.000000 15 C 6.864139 5.429685 1.396596 2.384707 0.000000 16 C 8.616551 7.564569 2.437138 1.388938 2.763674 17 C 8.243865 6.774307 2.438526 2.769072 1.391302 18 C 9.035066 7.735056 2.822518 2.407942 2.404889 19 H 7.205873 6.564474 2.142900 1.082279 3.366730 20 H 6.390272 4.778028 2.143827 3.372641 1.085792 21 H 9.433241 8.496989 3.414076 2.146759 3.847303 22 H 8.816041 7.208149 3.414541 3.852555 2.150252 23 H 10.103762 8.763245 3.905753 3.391003 3.389197 24 H 3.304400 1.093506 4.683351 5.811005 5.094776 25 H 3.564943 1.088375 5.212295 6.535700 5.196789 26 C 1.535492 2.465747 6.831789 7.856297 7.424013 27 C 2.459005 1.536451 6.614136 7.783713 6.957913 28 H 6.522567 6.546804 7.371701 8.521388 6.849885 29 H 3.286841 3.076090 6.821013 8.150626 6.733845 30 H 4.193162 4.374418 3.811085 4.828841 4.029955 31 H 2.178298 3.437554 7.911396 8.917472 8.503907 32 H 2.163190 2.770198 6.561725 7.455447 7.308510 33 H 2.768421 2.171729 7.261343 8.503486 7.459003 34 H 1.092513 3.253791 6.985862 8.078106 7.431599 35 H 1.088884 3.595844 6.379749 7.252099 7.132834 36 H 5.449145 5.336577 7.893875 9.209321 7.484360 37 H 6.043535 6.183459 5.523091 6.475379 5.204432 38 H 3.430772 2.175154 7.106225 8.232250 7.447235 39 O 4.768104 3.403769 3.090509 3.813379 3.977451 40 O 4.963467 4.775727 2.639466 2.865590 3.969497 41 C 5.258847 4.448434 3.821115 4.100970 4.960287 42 C 4.879393 4.819650 3.812169 3.959931 5.120251 43 H 6.337779 5.371963 3.844339 3.814552 4.980463 44 H 5.220308 4.470853 4.857324 5.188294 5.924955 45 H 5.781964 5.897589 4.432416 4.242353 5.805426 46 H 4.031682 4.447636 4.535139 4.871745 5.763075 16 17 18 19 20 16 C 0.000000 17 C 2.398846 0.000000 18 C 1.389952 1.387720 0.000000 19 H 2.142087 3.851333 3.386160 0.000000 20 H 3.849266 2.140610 3.382649 4.268766 0.000000 21 H 1.083667 3.381947 2.146511 2.466445 4.932859 22 H 3.382935 1.083507 2.145614 4.934818 2.462841 23 H 2.150242 2.148252 1.083258 4.281721 4.278150 24 H 6.999307 6.421226 7.266144 5.924411 4.596321 25 H 7.583638 6.464364 7.557134 6.879561 4.386196 26 C 9.177932 8.812501 9.607749 7.730020 6.928858 27 C 9.010151 8.308362 9.246345 7.845669 6.309503 28 H 9.128988 7.574512 8.703292 9.097540 6.082124 29 H 9.191902 7.954959 9.109494 8.480006 5.855708 30 H 5.801247 5.145415 5.940141 5.125550 3.708854 31 H 10.248849 9.892686 10.692402 8.753522 7.988704 32 H 8.803560 8.683788 9.355392 7.217654 6.947607 33 H 9.688010 8.784337 9.817023 8.642007 6.701185 34 H 9.342081 8.785592 9.661115 8.052118 6.858655 35 H 8.593069 8.492157 9.149164 7.013887 6.802176 36 H 10.027045 8.456802 9.692354 9.707655 6.547690 37 H 7.068270 5.908205 6.817648 6.989161 4.741490 38 H 9.434669 8.761342 9.674842 8.278688 6.820079 39 O 5.040259 5.175528 5.620863 3.738890 4.031945 40 O 4.242967 5.061261 5.174438 2.366644 4.378113 41 C 5.346763 6.043524 6.206504 3.651862 5.221121 42 C 5.300237 6.224718 6.301609 3.297191 5.456280 43 H 4.899352 5.868175 5.832629 3.315534 5.413631 44 H 6.414231 7.036137 7.247588 4.724859 6.078674 45 H 5.478128 6.772237 6.635675 3.362184 6.281456 46 H 6.243774 6.969154 7.176154 4.270939 5.939006 21 22 23 24 25 21 H 0.000000 22 H 4.279872 0.000000 23 H 2.476084 2.475724 0.000000 24 H 7.880935 6.946375 8.297344 0.000000 25 H 8.578042 6.746084 8.533310 1.764528 0.000000 26 C 9.986285 9.378399 10.679274 2.885940 3.425685 27 C 9.905077 8.740434 10.282524 2.187008 2.221546 28 H 10.092130 7.447130 9.395343 7.364959 6.100110 29 H 10.197197 8.129710 10.061316 4.150753 2.832369 30 H 6.682948 5.639589 6.894203 4.714490 4.488402 31 H 11.042290 10.444360 11.764697 3.900158 4.301581 32 H 9.539871 9.340052 10.430877 2.763311 3.831993 33 H 10.626948 9.116592 10.832648 3.068862 2.458082 34 H 10.195812 9.267973 10.709235 4.068665 3.888192 35 H 9.324645 9.155029 10.220918 3.989161 4.506910 36 H 11.054003 8.387316 10.505479 6.340000 4.839683 37 H 7.947150 6.019966 7.544396 6.731486 5.967972 38 H 10.306647 9.184007 10.693019 2.435704 2.704976 39 O 5.766545 5.976049 6.652378 2.467728 3.893115 40 O 4.796203 6.046815 6.213689 4.224074 5.360905 41 C 5.850172 6.955457 7.203939 3.507500 5.119305 42 C 5.737515 7.204696 7.320648 4.123402 5.589786 43 H 5.268999 6.810152 6.752114 4.385454 5.929822 44 H 6.896578 7.904582 8.235125 3.499856 5.240456 45 H 5.713807 7.804609 7.590072 5.182554 6.680148 46 H 6.733054 7.899620 8.221455 3.899812 5.351980 26 27 28 29 30 26 C 0.000000 27 C 1.531290 0.000000 28 H 7.660458 7.265400 0.000000 29 H 3.852260 3.211313 4.274706 0.000000 30 H 5.428380 5.479695 4.281047 4.294770 0.000000 31 H 1.089046 2.188091 8.228996 4.316107 6.315101 32 H 1.092944 2.159462 8.415281 4.780883 5.693397 33 H 2.157573 1.092812 6.791625 2.545384 5.687067 34 H 2.176798 2.838088 5.988204 2.743991 4.402239 35 H 2.222995 3.430736 6.997028 4.228633 4.284882 36 H 6.259262 5.661008 2.471569 2.461323 4.948139 37 H 7.339694 7.198659 2.471579 4.948516 2.472683 38 H 2.186207 1.089153 8.216656 4.125518 6.426752 39 O 4.683935 4.528545 8.424011 6.146283 4.823040 40 O 5.500060 5.851898 8.144627 6.764134 3.928654 41 C 5.113525 5.301481 9.524341 7.209164 5.639665 42 C 5.104880 5.627066 9.130991 7.161211 4.992872 43 H 6.191570 6.297029 10.237773 8.143568 6.319430 44 H 4.785900 5.038148 10.098431 7.369064 6.356475 45 H 6.004861 6.635237 10.033143 8.206368 5.812843 46 H 4.268547 5.020372 8.893775 6.649588 4.881667 31 32 33 34 35 31 H 0.000000 32 H 1.762956 0.000000 33 H 2.469008 3.055455 0.000000 34 H 2.447204 3.062255 2.711621 0.000000 35 H 2.688254 2.467486 3.827659 1.768312 0.000000 36 H 6.653393 7.184129 4.929352 4.740643 6.198456 37 H 8.097180 7.827552 7.084153 5.859938 6.242150 38 H 2.605336 2.472440 1.759128 3.858468 4.307814 39 O 5.717492 4.112985 5.468250 5.728653 4.965394 40 O 6.481599 4.980065 6.678463 5.875745 4.700471 41 C 6.044687 4.305002 6.325115 6.312421 5.202127 42 C 5.999345 4.354609 6.578673 5.911644 4.542700 43 H 7.119725 5.374349 7.315853 7.381294 6.270446 44 H 5.608061 3.850441 6.115306 6.296925 5.185779 45 H 6.823835 5.187158 7.600294 6.809644 5.311397 46 H 5.085708 3.511134 5.950864 5.076467 3.587860 36 37 38 39 40 36 H 0.000000 37 H 4.284257 0.000000 38 H 6.524818 8.181057 0.000000 39 O 8.040870 7.094621 4.716143 0.000000 40 O 8.336031 6.274294 6.369476 2.456254 0.000000 41 C 9.188054 8.029897 5.420072 1.415877 2.333358 42 C 9.020274 7.431215 5.986024 2.358938 1.402012 43 H 10.032720 8.633205 6.348048 2.060138 2.773014 44 H 9.519494 8.771947 4.989255 2.060161 3.276716 45 H 10.031432 8.204565 6.954339 3.294895 2.054955 46 H 8.613074 7.347341 5.441164 2.808665 2.065818 41 42 43 44 45 41 C 0.000000 42 C 1.529525 0.000000 43 H 1.095879 2.168341 0.000000 44 H 1.092670 2.192225 1.776111 0.000000 45 H 2.184710 1.093075 2.408196 2.707365 0.000000 46 H 2.171301 1.098775 3.055972 2.417627 1.776362 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3041196 0.1750396 0.1250872 Leave Link 202 at Mon Mar 12 15:24:17 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2330.6029591768 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035547240 Hartrees. Nuclear repulsion after empirical dispersion term = 2330.5994044528 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3712 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.72D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 252 GePol: Fraction of low-weight points (<1% of avg) = 6.79% GePol: Cavity surface area = 402.022 Ang**2 GePol: Cavity volume = 506.465 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085181730 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2330.5908862798 Hartrees. Leave Link 301 at Mon Mar 12 15:24:17 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= 61075 NPrTT= 188181 LenC2= 51970 LenP2D= 110869. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 15:24:20 2018, MaxMem= 3087007744 cpu: 40.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 15:24:21 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000035 -0.000132 0.000095 Rot= 1.000000 -0.000004 0.000030 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= -1555.74831535463 Leave Link 401 at Mon Mar 12 15:24:31 2018, MaxMem= 3087007744 cpu: 116.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 9.35D-15 for 2610 842. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-08 for 1231 1198. Iteration 2 A*A^-1 deviation from unit magnitude is 9.99D-15 for 55. Iteration 2 A*A^-1 deviation from orthogonality is 1.07D-14 for 1673 80. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 11. Iteration 2 A^-1*A deviation from orthogonality is 7.46D-16 for 2890 929. E= -1556.36922432181 DIIS: error= 2.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36922432181 IErMin= 1 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-05 BMatP= 6.53D-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= 0.695 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.12D-03 OVMax= 2.64D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.68D-05 CP: 1.00D+00 E= -1556.36930319945 Delta-E= -0.000078877642 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36930319945 IErMin= 2 ErrMin= 3.22D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 6.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.104D+01 Coeff: -0.376D-01 0.104D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=5.09D-04 DE=-7.89D-05 OVMax= 9.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.16D-06 CP: 1.00D+00 1.09D+00 E= -1556.36930638126 Delta-E= -0.000003181810 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36930638126 IErMin= 2 ErrMin= 3.22D-05 ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-01 0.558D+00 0.500D+00 Coeff: -0.583D-01 0.558D+00 0.500D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.02D-04 DE=-3.18D-06 OVMax= 2.58D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.10D+00 7.92D-01 E= -1556.36930859326 Delta-E= -0.000002212000 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36930859326 IErMin= 4 ErrMin= 7.18D-06 ErrMax= 7.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-08 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-02-0.562D-01 0.102D+00 0.959D+00 Coeff: -0.452D-02-0.562D-01 0.102D+00 0.959D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=9.78D-05 DE=-2.21D-06 OVMax= 1.88D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.10D+00 9.15D-01 1.13D+00 E= -1556.36930872852 Delta-E= -0.000000135258 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36930872852 IErMin= 5 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-09 BMatP= 9.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.509D-01 0.209D-02 0.311D+00 0.736D+00 Coeff: 0.173D-02-0.509D-01 0.209D-02 0.311D+00 0.736D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=2.72D-05 DE=-1.35D-07 OVMax= 4.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.10D+00 9.39D-01 1.19D+00 1.00D+00 E= -1556.36930873803 Delta-E= -0.000000009512 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36930873803 IErMin= 6 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 8.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.164D-01-0.107D-01 0.339D-01 0.339D+00 0.653D+00 Coeff: 0.121D-02-0.164D-01-0.107D-01 0.339D-01 0.339D+00 0.653D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.79D-08 MaxDP=9.54D-06 DE=-9.51D-09 OVMax= 1.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.23D-08 CP: 1.00D+00 1.10D+00 9.46D-01 1.20D+00 1.08D+00 CP: 1.01D+00 E= -1556.36930874028 Delta-E= -0.000000002248 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36930874028 IErMin= 7 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03 0.158D-02-0.444D-02-0.325D-01 0.222D-01 0.237D+00 Coeff-Com: 0.776D+00 Coeff: 0.178D-03 0.158D-02-0.444D-02-0.325D-01 0.222D-01 0.237D+00 Coeff: 0.776D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=4.14D-06 DE=-2.25D-09 OVMax= 6.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.10D+00 9.48D-01 1.21D+00 1.12D+00 CP: 1.09D+00 9.66D-01 E= -1556.36930874066 Delta-E= -0.000000000381 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36930874066 IErMin= 8 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-04 0.277D-02-0.647D-03-0.189D-01-0.313D-01 0.229D-01 Coeff-Com: 0.328D+00 0.698D+00 Coeff: -0.655D-04 0.277D-02-0.647D-03-0.189D-01-0.313D-01 0.229D-01 Coeff: 0.328D+00 0.698D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.48D-06 DE=-3.81D-10 OVMax= 2.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.34D-09 CP: 1.00D+00 1.10D+00 9.49D-01 1.21D+00 1.13D+00 CP: 1.13D+00 1.08D+00 9.87D-01 E= -1556.36930874050 Delta-E= 0.000000000157 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36930874066 IErMin= 9 ErrMin= 2.52D-08 ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-13 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04 0.729D-03 0.141D-03-0.351D-02-0.109D-01-0.924D-02 Coeff-Com: 0.456D-01 0.199D+00 0.778D+00 Coeff: -0.315D-04 0.729D-03 0.141D-03-0.351D-02-0.109D-01-0.924D-02 Coeff: 0.456D-01 0.199D+00 0.778D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=3.73D-07 DE= 1.57D-10 OVMax= 5.16D-07 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.36930874 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550682581821D+03 PE=-8.319477338529D+03 EE= 2.881834561688D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 15:46:16 2018, MaxMem= 3087007744 cpu: 15590.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 15:46:16 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.54512553D+02 Leave Link 801 at Mon Mar 12 15:46:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 15:46:16 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 Mon Mar 12 15:46:17 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 15:46:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 15:46:17 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= 61075 NPrTT= 188181 LenC2= 51970 LenP2D= 110869. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Mon Mar 12 15:46:43 2018, MaxMem= 3087007744 cpu: 308.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 15:46:43 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 Mon Mar 12 15:52:27 2018, MaxMem= 3087007744 cpu: 4127.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.17863001D+00 1.16638847D+00 3.02655574D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000868749 0.000580238 -0.000393432 2 6 -0.000219957 0.000223781 -0.000200280 3 6 -0.000089959 0.000120905 -0.000052208 4 6 -0.000216234 0.000303281 -0.000252743 5 6 0.000084593 0.000110035 0.000063960 6 6 -0.000035673 0.000294905 -0.000143517 7 6 0.000105869 0.000191765 0.000037435 8 8 -0.000642406 0.000507882 -0.000285877 9 14 0.000413228 -0.000885735 -0.000345735 10 1 0.000039764 -0.000001879 -0.000120752 11 6 -0.000667419 0.000012425 0.000178307 12 6 -0.000126647 0.000029188 -0.000025176 13 6 0.000415915 0.000077141 0.000238625 14 6 0.000390146 0.000222026 0.000395556 15 6 0.000454933 0.000035946 0.000184306 16 6 0.000376531 0.000283940 0.000382154 17 6 0.000452843 0.000116269 0.000208917 18 6 0.000439594 0.000196343 0.000284619 19 1 0.000028539 0.000020193 0.000036696 20 1 0.000031097 -0.000011099 0.000005485 21 1 0.000022315 0.000029410 0.000038306 22 1 0.000037974 0.000005274 0.000011744 23 1 0.000020910 0.000024229 0.000017296 24 1 -0.000008195 0.000002522 -0.000007695 25 1 0.000007110 -0.000007227 -0.000004653 26 6 -0.000584517 -0.000076598 0.000305833 27 6 -0.000205307 -0.000072781 0.000297908 28 1 0.000019771 0.000010616 0.000011782 29 1 -0.000008811 0.000002787 0.000000581 30 1 -0.000021474 0.000035760 -0.000033200 31 1 -0.000066891 -0.000014666 0.000041711 32 1 -0.000059301 -0.000001932 0.000012960 33 1 -0.000010154 -0.000008916 0.000038425 34 1 -0.000035455 0.000002098 0.000035034 35 1 -0.000084103 0.000004155 0.000013018 36 1 0.000010924 -0.000001230 0.000018113 37 1 -0.000000479 0.000029863 -0.000015417 38 1 -0.000008775 -0.000010746 0.000024592 39 8 0.000236157 -0.000590465 -0.000166937 40 8 0.000162968 -0.000660950 -0.000330477 41 6 0.000075835 -0.000471643 -0.000203373 42 6 0.000104802 -0.000500162 -0.000220588 43 1 -0.000002472 -0.000033312 -0.000021031 44 1 0.000007054 -0.000047300 -0.000021356 45 1 0.000012318 -0.000039774 -0.000017082 46 1 0.000011789 -0.000036563 -0.000021834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885735 RMS 0.000242559 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 15:52:27 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 17 Step number 1 out of a maximum of 500 Point Number: 17 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.880951 -0.085075 0.347316 2 6 1.859787 1.697715 0.509324 3 6 2.909485 2.468282 0.011420 4 6 0.778903 2.306891 1.138423 5 6 2.872378 3.846610 0.141644 6 6 0.749035 3.688108 1.269400 7 6 1.792184 4.454933 0.771123 8 8 0.562021 -0.659403 0.873740 9 14 -0.977240 -0.961159 -0.170732 10 1 -0.344450 0.048603 -1.121802 11 6 3.318733 -0.794093 1.195612 12 6 2.351664 -0.606293 -1.327446 13 6 -2.711596 -0.176694 -0.435041 14 6 -3.891945 -0.782778 0.017658 15 6 -2.851983 0.942508 -1.258544 16 6 -5.143778 -0.307820 -0.351767 17 6 -4.099849 1.438777 -1.622230 18 6 -5.251596 0.807266 -1.174523 19 1 -3.816427 -1.648543 0.662698 20 1 -1.959313 1.430527 -1.637914 21 1 -6.038493 -0.807507 0.000556 22 1 -4.173442 2.310579 -2.261395 23 1 -6.226583 1.179558 -1.464772 24 1 1.656214 -1.407107 -1.593529 25 1 2.229771 0.197723 -2.050814 26 6 3.897355 -1.793119 0.183247 27 6 3.788887 -1.132888 -1.194133 28 1 1.765261 5.532450 0.870874 29 1 3.753145 1.998411 -0.482640 30 1 -0.034315 1.702723 1.520549 31 1 4.924739 -2.053268 0.433897 32 1 3.307105 -2.712873 0.196841 33 1 4.501608 -0.307063 -1.259539 34 1 4.028648 0.012953 1.391269 35 1 3.025376 -1.230430 2.149142 36 1 3.683295 4.447570 -0.248426 37 1 -0.091898 4.163393 1.757072 38 1 4.020568 -1.828919 -1.999191 39 8 -0.580512 -2.318008 -1.086578 40 8 -1.515857 -1.916840 1.148904 41 6 -0.875828 -3.527872 -0.412986 42 6 -0.930864 -3.188973 1.077506 43 1 -1.845893 -3.908878 -0.751745 44 1 -0.111212 -4.274106 -0.641943 45 1 -1.529793 -3.913277 1.635611 46 1 0.081679 -3.177538 1.504042 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 4.57448 # 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 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 12 15:52:28 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 1.875673 -0.081511 0.344982 2 6 0 1.856282 1.701133 0.506320 3 6 0 2.908199 2.470160 0.010653 4 6 0 0.775536 2.311629 1.134436 5 6 0 2.873674 3.848366 0.142641 6 6 0 0.748338 3.692741 1.267116 7 6 0 1.793888 4.458031 0.771551 8 8 0 0.554675 -0.653470 0.870508 9 14 0 -0.974170 -0.966784 -0.173637 10 1 0 -0.342958 0.036254 -1.135824 11 6 0 3.308586 -0.793668 1.198526 12 6 0 2.349710 -0.605824 -1.327775 13 6 0 -2.705732 -0.175620 -0.431408 14 6 0 -3.886398 -0.779181 0.023675 15 6 0 -2.845208 0.942994 -1.255889 16 6 0 -5.137880 -0.303181 -0.345524 17 6 0 -4.092680 1.440606 -1.618828 18 6 0 -5.244870 0.810779 -1.169828 19 1 0 -3.811383 -1.644392 0.669433 20 1 0 -1.952224 1.428647 -1.637455 21 1 0 -6.032959 -0.801420 0.007929 22 1 0 -4.165691 2.311674 -2.259057 23 1 0 -6.219596 1.183570 -1.460317 24 1 0 1.654181 -1.406279 -1.594634 25 1 0 2.230674 0.197316 -2.052575 26 6 0 3.888276 -1.794294 0.188282 27 6 0 3.785781 -1.134111 -1.189533 28 1 0 1.769129 5.535448 0.872887 29 1 0 3.751664 1.999166 -0.482657 30 1 0 -0.039462 1.708657 1.514631 31 1 0 4.914214 -2.056713 0.442415 32 1 0 3.295890 -2.712693 0.200091 33 1 0 4.499893 -0.309301 -1.252626 34 1 0 4.019913 0.011400 1.397018 35 1 0 3.010242 -1.229246 2.150856 36 1 0 3.686348 4.448194 -0.245492 37 1 0 -0.092337 4.169106 1.754170 38 1 0 4.019093 -1.830576 -1.993738 39 8 0 -0.577814 -2.325151 -1.088538 40 8 0 -1.514061 -1.924976 1.145048 41 6 0 -0.874362 -3.535271 -0.416337 42 6 0 -0.929093 -3.196705 1.073988 43 1 0 -1.844861 -3.915031 -0.755298 44 1 0 -0.110504 -4.282123 -0.645846 45 1 0 -1.527228 -3.921295 1.632635 46 1 0 0.083903 -3.185063 1.499922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.790035 0.000000 3 C 2.772888 1.394137 0.000000 4 C 2.749665 1.391132 2.415838 0.000000 5 C 4.059666 2.403739 1.384943 2.783416 0.000000 6 C 4.045515 2.402676 2.781798 1.387738 2.409505 7 C 4.560273 2.770329 2.402558 2.403283 1.390381 8 O 1.532433 2.714953 4.004433 2.985003 5.116061 9 Si 3.028907 3.948618 5.188384 3.939608 6.171840 10 H 2.670015 3.210159 4.219993 3.403299 5.149117 11 C 1.813545 2.968563 3.496273 4.007907 4.780431 12 C 1.815966 2.988215 3.400732 4.129411 4.719796 13 C 4.647677 5.021305 6.221880 4.556039 6.903026 14 C 5.813041 6.274016 7.531596 5.702676 8.193102 15 C 5.089117 5.077811 6.085890 4.549351 6.565263 16 C 7.050948 7.325382 8.518079 6.632948 9.036518 17 C 6.464876 6.322521 7.261370 5.660270 7.578269 18 C 7.334368 7.350413 8.403548 6.618721 8.766999 19 H 5.906816 6.583432 7.906726 6.075044 8.668212 20 H 4.567650 4.378897 5.236862 3.987945 5.684459 21 H 7.948480 8.291640 9.520901 7.570712 10.048222 22 H 7.000459 6.654640 7.430789 5.994290 7.594882 23 H 8.390048 8.327985 9.334651 7.545669 9.610316 24 H 2.359276 3.756444 4.379074 4.694964 5.667150 25 H 2.439682 2.991585 3.143529 4.092039 4.308433 26 C 2.647405 4.055633 4.379231 5.238603 5.733333 27 C 2.666687 3.825898 3.898893 5.131816 5.237529 28 H 5.642718 3.852783 3.381851 3.383585 2.144650 29 H 2.921223 2.158558 1.084723 3.401465 2.140422 30 H 2.870631 2.147229 3.395665 1.082748 3.866145 31 H 3.625417 4.845249 4.970221 6.057224 6.254889 32 H 2.993515 4.652753 5.200784 5.698158 6.574882 33 H 3.080710 3.758247 3.443075 5.141807 4.677345 34 H 2.390225 2.886146 3.033713 3.985723 4.196384 35 H 2.421926 3.552920 4.275100 4.308690 5.462026 36 H 4.913800 3.385367 2.140968 3.865481 1.082072 37 H 4.891484 3.383066 3.863869 2.141844 3.390740 38 H 3.622581 4.837459 4.873192 6.120784 6.174665 39 O 3.620566 4.967833 6.029554 5.317227 7.179199 40 O 3.940656 4.991579 6.337228 4.815723 7.320419 41 C 4.480040 5.977260 7.110224 6.270031 8.299297 42 C 4.254714 5.662983 6.925955 5.766381 8.059868 43 H 5.454252 6.843350 7.996807 7.014903 9.129141 44 H 4.750977 6.402741 7.425422 6.887092 8.696660 45 H 5.289776 6.657959 7.946983 6.663352 9.052937 46 H 3.765151 5.291832 6.494314 5.552077 7.687273 6 7 8 9 10 6 C 0.000000 7 C 1.387236 0.000000 8 O 4.368564 5.260501 0.000000 9 Si 5.172424 6.163127 1.877704 0.000000 10 H 4.509429 5.268425 2.303656 1.526537 0.000000 11 C 5.165989 5.482423 2.776918 4.500533 4.412679 12 C 5.270248 5.509876 2.838462 3.537019 2.774810 13 C 5.457087 6.569962 3.543103 1.921117 2.474629 14 C 6.559345 7.762303 4.522837 2.924927 3.816456 15 C 5.180756 6.163375 4.316186 2.884320 2.664178 16 C 7.294900 8.483301 5.831519 4.219763 4.871454 17 C 6.069286 7.033522 5.672729 4.196332 4.033101 18 C 7.082580 8.161832 6.319946 4.731913 4.962840 19 H 7.045089 8.286679 4.481610 3.036396 4.255995 20 H 4.566803 5.386448 4.112132 2.972783 2.186350 21 H 8.232195 9.460680 6.645514 5.064746 5.863955 22 H 6.203944 7.021966 6.392817 5.028227 4.588297 23 H 7.892207 8.939756 7.395823 5.813266 5.996374 24 H 5.916940 6.325226 2.802242 3.020036 2.505988 25 H 5.043378 5.130318 3.475229 3.893142 2.736778 26 C 6.413318 6.619534 3.588845 4.945618 4.796614 27 C 6.209645 6.251843 3.861973 4.870028 4.291751 28 H 2.143128 1.082455 6.306949 7.134418 6.223903 29 H 3.866506 3.384072 4.369013 5.588010 4.587547 30 H 2.149066 3.387092 2.519432 3.298774 3.148644 31 H 7.147788 7.230951 4.599776 6.020011 5.874455 32 H 6.975540 7.348596 3.493440 4.628314 4.752115 33 H 6.036523 5.843562 4.493428 5.617995 4.856569 34 H 4.926698 5.011878 3.567511 5.325848 5.044854 35 H 5.488457 5.977216 2.828536 4.620356 4.862891 36 H 3.389778 2.148460 6.089319 7.144758 6.040962 37 H 1.082072 2.146359 4.945373 5.556207 5.049292 38 H 7.199864 7.221145 4.646684 5.384383 4.821676 39 O 6.597182 7.422699 2.813345 1.685024 2.373526 40 O 6.057401 7.198945 2.443721 1.717133 3.228046 41 C 7.596797 8.510200 3.464519 2.581858 3.681826 42 C 7.093345 8.130256 2.951443 2.555611 3.959652 43 H 8.288126 9.256345 4.363347 3.128673 4.244191 44 H 8.245938 9.056821 3.988598 3.458378 4.352297 45 H 7.955209 9.054522 3.948904 3.506798 4.972831 46 H 6.913745 7.865841 2.650802 2.973396 4.184047 11 12 13 14 15 11 C 0.000000 12 C 2.708676 0.000000 13 C 6.261843 5.152284 0.000000 14 C 7.290286 6.383221 1.401913 0.000000 15 C 6.849038 5.421363 1.396610 2.384795 0.000000 16 C 8.600433 7.557805 2.437005 1.388917 2.763705 17 C 8.228499 6.765868 2.438396 2.769084 1.391233 18 C 9.019144 7.727183 2.822317 2.407877 2.404842 19 H 7.190107 6.559461 2.142804 1.082229 3.366739 20 H 6.376330 4.768816 2.143827 3.372667 1.085758 21 H 9.417114 8.490671 3.413954 2.146734 3.847333 22 H 8.801297 7.199272 3.414441 3.852565 2.150187 23 H 10.087872 8.755141 3.905546 3.390935 3.389124 24 H 3.303648 1.093482 4.677227 5.806048 5.087075 25 H 3.565613 1.088365 5.209161 6.533217 5.191851 26 C 1.535540 2.465376 6.817995 7.842392 7.410680 27 C 2.458952 1.536392 6.605543 7.775615 6.949013 28 H 6.521785 6.549443 7.371693 8.519429 6.849410 29 H 3.289774 3.076633 6.813977 8.143438 6.725482 30 H 4.191775 4.375412 3.800864 4.817801 4.016744 31 H 2.178309 3.437344 7.897193 8.902708 8.490649 32 H 2.163260 2.769211 6.546373 7.440084 7.293628 33 H 2.768026 2.171834 7.253503 8.495859 7.451092 34 H 1.092483 3.255002 6.972260 8.063550 7.418602 35 H 1.088885 3.595251 6.360076 7.231258 7.114129 36 H 5.450230 5.338636 7.891318 9.205671 7.481213 37 H 6.041866 6.185623 5.521162 6.471094 5.200630 38 H 3.430823 2.174940 7.099508 8.226310 7.440144 39 O 4.762374 3.403486 3.095212 3.817561 3.981188 40 O 4.953852 4.773232 2.639231 2.863268 3.970101 41 C 5.255589 4.450508 3.826408 4.106337 4.964267 42 C 4.873194 4.819925 3.814396 3.961469 5.122200 43 H 6.333905 5.373361 3.850870 3.822071 4.985148 44 H 5.221226 4.475808 4.862567 5.193865 5.928963 45 H 5.775431 5.898052 4.436127 4.245858 5.808782 46 H 4.025940 4.447721 4.535289 4.871433 5.763249 16 17 18 19 20 16 C 0.000000 17 C 2.398863 0.000000 18 C 1.389904 1.387741 0.000000 19 H 2.142097 3.851296 3.386094 0.000000 20 H 3.849249 2.140570 3.382596 4.268697 0.000000 21 H 1.083668 3.381967 2.146481 2.466493 4.932837 22 H 3.382932 1.083505 2.145631 4.934779 2.462836 23 H 2.150187 2.148247 1.083258 4.281669 4.278072 24 H 6.993511 6.413404 7.258974 5.920734 4.587461 25 H 7.580244 6.459002 7.552439 6.878057 4.380084 26 C 9.164053 8.799198 9.594020 7.716135 6.916076 27 C 9.001918 8.299615 9.237729 7.837924 6.300243 28 H 9.125836 7.572131 8.700078 9.095802 6.084086 29 H 9.183878 7.945854 9.100665 8.473637 5.847511 30 H 5.788051 5.130204 5.925266 5.117098 3.697663 31 H 10.234272 9.879479 10.678428 8.738284 7.976313 32 H 8.788170 8.668871 9.340028 7.202423 6.933252 33 H 9.680369 8.776593 9.809274 8.634472 6.693159 34 H 9.327410 8.772235 9.646963 8.037426 6.847118 35 H 8.572129 8.472905 9.128829 6.992963 6.785408 36 H 10.022603 8.452509 9.687716 9.704261 6.545893 37 H 7.061698 5.901234 6.810046 6.986038 4.740508 38 H 9.428664 8.754544 9.668329 8.273059 6.812202 39 O 5.043277 5.178457 5.623351 3.742976 4.035011 40 O 4.240765 5.061168 5.173194 2.362758 4.379623 41 C 5.350608 6.046727 6.209448 3.657925 5.224308 42 C 5.301074 6.226090 6.302426 3.298627 5.458260 43 H 4.904829 5.872072 5.836538 3.324586 5.417068 44 H 6.418464 7.039463 7.250788 4.731183 6.081785 45 H 5.480936 6.775215 6.638312 3.365919 6.284583 46 H 6.243231 6.969021 7.175663 4.270437 5.939298 21 22 23 24 25 21 H 0.000000 22 H 4.279868 0.000000 23 H 2.476038 2.475708 0.000000 24 H 7.875670 6.937978 8.289857 0.000000 25 H 8.575009 6.739927 8.528219 1.764531 0.000000 26 C 9.972423 9.365619 10.665582 2.884533 3.425725 27 C 9.897083 8.731736 10.273877 2.186756 2.221688 28 H 10.088440 7.444722 9.391613 7.368138 6.104671 29 H 10.189348 8.120207 10.052216 4.151263 2.832793 30 H 6.670281 5.624066 6.878960 4.715802 4.490281 31 H 11.027472 10.431943 11.750811 3.898776 4.301977 32 H 9.524564 9.325603 10.415484 2.760972 3.831102 33 H 10.619423 9.109048 10.824937 3.068943 2.458849 34 H 10.180887 9.255390 10.695133 4.068966 3.890454 35 H 9.303475 9.136709 10.200596 3.987347 4.506843 36 H 11.049326 8.382940 10.500538 6.342298 4.842985 37 H 7.940181 6.012343 7.535891 6.734221 5.971834 38 H 10.300950 9.177108 10.686457 2.435594 2.704487 39 O 5.769108 5.978555 6.654251 2.466224 3.896128 40 O 4.793313 6.047171 6.212330 4.220505 5.362085 41 C 5.853637 6.958105 7.206170 3.509205 5.123546 42 C 5.737885 7.206038 7.321129 4.123163 5.592753 43 H 5.274206 6.813178 6.755079 4.386526 5.933321 44 H 6.900593 7.907284 8.237607 3.504966 5.246462 45 H 5.716196 7.807474 7.592385 5.182850 6.683229 46 H 6.732295 7.899562 8.220831 3.899503 5.354376 26 27 28 29 30 26 C 0.000000 27 C 1.531249 0.000000 28 H 7.660586 7.266600 0.000000 29 H 3.854758 3.212205 4.274721 0.000000 30 H 5.427429 5.479628 4.281023 4.294903 0.000000 31 H 1.089035 2.188107 8.229081 4.319425 6.313998 32 H 1.092940 2.159391 8.415194 4.782833 5.692181 33 H 2.157660 1.092817 6.792347 2.545922 5.686441 34 H 2.176901 2.838531 5.987975 2.748882 4.401481 35 H 2.223043 3.430556 6.995330 4.231754 4.282143 36 H 6.260798 5.662440 2.471563 2.461352 4.948207 37 H 7.338898 7.199257 2.471559 4.948573 2.472647 38 H 2.186239 1.089148 8.218162 4.125749 6.427028 39 O 4.675258 4.524349 8.434711 6.149081 4.830934 40 O 5.487962 5.845004 8.155448 6.765810 3.938823 41 C 5.106789 5.299088 9.535622 7.213495 5.650175 42 C 5.094926 5.622086 9.141736 7.164475 5.004816 43 H 6.185203 6.294935 10.248095 8.146972 6.327552 44 H 4.782814 5.038513 10.110602 7.375471 6.368842 45 H 5.994829 6.630317 10.043563 8.209325 5.824408 46 H 4.257687 5.014327 8.903958 6.652768 4.895297 31 32 33 34 35 31 H 0.000000 32 H 1.762953 0.000000 33 H 2.469468 3.055536 0.000000 34 H 2.447066 3.062275 2.711797 0.000000 35 H 2.688602 2.467326 3.827407 1.768306 0.000000 36 H 6.655426 7.185354 4.930511 4.742810 6.199430 37 H 8.096115 7.826520 7.084175 5.858726 6.239035 38 H 2.605230 2.472658 1.759174 3.858770 4.307788 39 O 5.707736 4.100773 5.465683 5.725080 4.956695 40 O 6.467904 4.964784 6.672848 5.868382 4.686685 41 C 6.035827 4.295070 6.323676 6.310392 5.195996 42 C 5.986878 4.341480 6.574505 5.906686 4.533089 43 H 7.111467 5.365231 7.314679 7.378678 6.263481 44 H 5.602192 3.844768 6.116148 6.298252 5.184656 45 H 6.810688 5.174493 7.595882 6.803850 5.301351 46 H 5.071825 3.497078 5.945376 5.071502 3.579441 36 37 38 39 40 36 H 0.000000 37 H 4.284273 0.000000 38 H 6.526104 8.182106 0.000000 39 O 8.048106 7.105776 4.711215 0.000000 40 O 8.342372 6.287302 6.362129 2.454710 0.000000 41 C 9.195922 8.042393 5.416649 1.415692 2.332420 42 C 9.027059 7.444325 5.980116 2.357863 1.401618 43 H 10.039806 8.644191 6.345442 2.060139 2.771472 44 H 9.528631 8.785424 4.988032 2.060119 3.276189 45 H 10.037783 8.217559 6.948623 3.294517 2.055043 46 H 8.619205 7.360673 5.433785 2.806678 2.065731 41 42 43 44 45 41 C 0.000000 42 C 1.529277 0.000000 43 H 1.095893 2.168158 0.000000 44 H 1.092676 2.192270 1.776156 0.000000 45 H 2.184842 1.093107 2.408974 2.707172 0.000000 46 H 2.170936 1.098961 3.055978 2.417779 1.776343 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3036452 0.1754967 0.1251983 Leave Link 202 at Mon Mar 12 15:52:29 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2331.1509517700 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035563385 Hartrees. Nuclear repulsion after empirical dispersion term = 2331.1473954314 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3716 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 261 GePol: Fraction of low-weight points (<1% of avg) = 7.02% GePol: Cavity surface area = 401.951 Ang**2 GePol: Cavity volume = 506.343 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085183761 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2331.1388770554 Hartrees. Leave Link 301 at Mon Mar 12 15:52:29 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= 61075 NPrTT= 188181 LenC2= 51986 LenP2D= 110913. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 15:52:32 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 15:52:33 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000023 -0.000117 0.000098 Rot= 1.000000 -0.000003 0.000030 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= -1555.74852950922 Leave Link 401 at Mon Mar 12 15:52:43 2018, MaxMem= 3087007744 cpu: 119.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 7.89D-15 for 2627 871. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3097. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-09 for 2214 2165. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1864. Iteration 2 A*A^-1 deviation from orthogonality is 1.04D-14 for 2167 723. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 3388. Iteration 2 A^-1*A deviation from orthogonality is 7.78D-16 for 1853 1187. E= -1556.36942575641 DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36942575641 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-05 BMatP= 6.38D-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= 0.695 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=2.08D-03 OVMax= 2.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.61D-05 CP: 1.00D+00 E= -1556.36950264085 Delta-E= -0.000076884440 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36950264085 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 6.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-01 0.104D+01 Coeff: -0.407D-01 0.104D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=4.48D-04 DE=-7.69D-05 OVMax= 9.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.97D-06 CP: 1.00D+00 1.08D+00 E= -1556.36950575745 Delta-E= -0.000003116601 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36950575745 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 4.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-01 0.558D+00 0.500D+00 Coeff: -0.582D-01 0.558D+00 0.500D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=1.98D-04 DE=-3.12D-06 OVMax= 2.50D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.10D+00 7.87D-01 E= -1556.36950782373 Delta-E= -0.000002066280 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36950782373 IErMin= 4 ErrMin= 7.03D-06 ErrMax= 7.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-02-0.630D-01 0.101D+00 0.965D+00 Coeff: -0.376D-02-0.630D-01 0.101D+00 0.965D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=6.98D-07 MaxDP=9.76D-05 DE=-2.07D-06 OVMax= 1.82D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 1.00D+00 1.10D+00 9.16D-01 1.13D+00 E= -1556.36950795355 Delta-E= -0.000000129819 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36950795355 IErMin= 5 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-09 BMatP= 9.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.509D-01 0.371D-02 0.313D+00 0.732D+00 Coeff: 0.176D-02-0.509D-01 0.371D-02 0.313D+00 0.732D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.48D-05 DE=-1.30D-07 OVMax= 3.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.10D+00 9.38D-01 1.18D+00 1.03D+00 E= -1556.36950796251 Delta-E= -0.000000008959 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36950796251 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 7.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.155D-01-0.101D-01 0.312D-01 0.337D+00 0.656D+00 Coeff: 0.116D-02-0.155D-01-0.101D-01 0.312D-01 0.337D+00 0.656D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.35D-08 MaxDP=9.33D-06 DE=-8.96D-09 OVMax= 1.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.82D-08 CP: 1.00D+00 1.10D+00 9.45D-01 1.20D+00 1.11D+00 CP: 1.00D+00 E= -1556.36950796413 Delta-E= -0.000000001629 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36950796413 IErMin= 7 ErrMin= 4.60D-07 ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03 0.182D-02-0.443D-02-0.332D-01 0.230D-01 0.236D+00 Coeff-Com: 0.776D+00 Coeff: 0.157D-03 0.182D-02-0.443D-02-0.332D-01 0.230D-01 0.236D+00 Coeff: 0.776D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=4.19D-06 DE=-1.63D-09 OVMax= 6.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.10D+00 9.47D-01 1.21D+00 1.16D+00 CP: 1.09D+00 9.65D-01 E= -1556.36950796434 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36950796434 IErMin= 8 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-04 0.274D-02-0.756D-03-0.190D-01-0.299D-01 0.254D-01 Coeff-Com: 0.335D+00 0.687D+00 Coeff: -0.655D-04 0.274D-02-0.756D-03-0.190D-01-0.299D-01 0.254D-01 Coeff: 0.335D+00 0.687D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.39D-06 DE=-2.06D-10 OVMax= 1.93D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.08D-09 CP: 1.00D+00 1.10D+00 9.48D-01 1.21D+00 1.17D+00 CP: 1.12D+00 1.07D+00 9.78D-01 E= -1556.36950796440 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36950796440 IErMin= 9 ErrMin= 2.31D-08 ErrMax= 2.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-13 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-04 0.673D-03 0.115D-03-0.325D-02-0.102D-01-0.878D-02 Coeff-Com: 0.439D-01 0.186D+00 0.792D+00 Coeff: -0.293D-04 0.673D-03 0.115D-03-0.325D-02-0.102D-01-0.878D-02 Coeff: 0.439D-01 0.186D+00 0.792D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=3.69D-07 DE=-5.82D-11 OVMax= 4.76D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.36950796 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0037 KE= 1.550684367132D+03 PE=-8.320565289097D+03 EE= 2.882372536946D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 16:14:31 2018, MaxMem= 3087007744 cpu: 15622.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 16:14:31 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.53762468D+02 Leave Link 801 at Mon Mar 12 16:14:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 16:14:31 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 Mon Mar 12 16:14:32 2018, MaxMem= 3087007744 cpu: 4.7 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 16:14:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 16:14:32 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= 61075 NPrTT= 188181 LenC2= 51986 LenP2D= 110913. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Mon Mar 12 16:14:58 2018, MaxMem= 3087007744 cpu: 309.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 16:14:58 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 Mon Mar 12 16:20:43 2018, MaxMem= 3087007744 cpu: 4139.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.18915918D+00 1.18118270D+00 3.12494042D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000850636 0.000546359 -0.000356133 2 6 -0.000211031 0.000218417 -0.000184493 3 6 -0.000084420 0.000113151 -0.000040989 4 6 -0.000208660 0.000296717 -0.000246163 5 6 0.000080800 0.000109990 0.000058579 6 6 -0.000038967 0.000291725 -0.000151523 7 6 0.000098531 0.000189417 0.000020736 8 8 -0.000552572 0.000482946 -0.000263325 9 14 0.000414973 -0.000738448 -0.000575920 10 1 -0.000034655 -0.000137816 0.000070764 11 6 -0.000624012 0.000031660 0.000173837 12 6 -0.000110856 0.000032041 -0.000017258 13 6 0.000369837 0.000045130 0.000209982 14 6 0.000354934 0.000222436 0.000373670 15 6 0.000430513 0.000021118 0.000157497 16 6 0.000341113 0.000311621 0.000392929 17 6 0.000433262 0.000124663 0.000212064 18 6 0.000414053 0.000235858 0.000306987 19 1 0.000027845 0.000019600 0.000037177 20 1 0.000030677 -0.000018725 0.000006262 21 1 0.000021792 0.000033435 0.000040202 22 1 0.000037532 0.000006865 0.000011915 23 1 0.000018525 0.000029256 0.000020364 24 1 -0.000009233 0.000004985 -0.000007033 25 1 0.000006018 -0.000009768 -0.000001206 26 6 -0.000549839 -0.000065135 0.000312962 27 6 -0.000195291 -0.000081099 0.000295785 28 1 0.000019284 0.000013044 0.000010010 29 1 -0.000008400 0.000001667 0.000002019 30 1 -0.000022045 0.000035130 -0.000033991 31 1 -0.000065128 -0.000013307 0.000043799 32 1 -0.000058605 -0.000001965 0.000015027 33 1 -0.000006465 -0.000007793 0.000038166 34 1 -0.000033119 0.000006754 0.000030817 35 1 -0.000080879 0.000004900 0.000017788 36 1 0.000011589 -0.000000744 0.000017642 37 1 -0.000001015 0.000030453 -0.000016850 38 1 -0.000008142 -0.000012937 0.000024673 39 8 0.000232162 -0.000596605 -0.000172645 40 8 0.000151813 -0.000657185 -0.000334042 41 6 0.000106500 -0.000462868 -0.000200294 42 6 0.000115129 -0.000487390 -0.000218864 43 1 -0.000003856 -0.000038174 -0.000022257 44 1 0.000013409 -0.000050947 -0.000021124 45 1 0.000013527 -0.000041304 -0.000016850 46 1 0.000014009 -0.000037128 -0.000020696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850636 RMS 0.000234413 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 16:20:44 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 Pt 18 Step number 1 out of a maximum of 500 Point Number: 18 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.875673 -0.081511 0.344982 2 6 1.856282 1.701133 0.506320 3 6 2.908199 2.470160 0.010653 4 6 0.775536 2.311629 1.134436 5 6 2.873674 3.848366 0.142641 6 6 0.748338 3.692741 1.267116 7 6 1.793888 4.458031 0.771551 8 8 0.554675 -0.653470 0.870508 9 14 -0.974170 -0.966784 -0.173637 10 1 -0.342958 0.036254 -1.135824 11 6 3.308586 -0.793668 1.198526 12 6 2.349710 -0.605824 -1.327775 13 6 -2.705732 -0.175620 -0.431408 14 6 -3.886398 -0.779181 0.023675 15 6 -2.845208 0.942994 -1.255889 16 6 -5.137880 -0.303181 -0.345524 17 6 -4.092680 1.440606 -1.618828 18 6 -5.244870 0.810779 -1.169828 19 1 -3.811383 -1.644392 0.669433 20 1 -1.952224 1.428647 -1.637455 21 1 -6.032959 -0.801420 0.007929 22 1 -4.165691 2.311674 -2.259057 23 1 -6.219596 1.183570 -1.460317 24 1 1.654181 -1.406279 -1.594634 25 1 2.230674 0.197316 -2.052575 26 6 3.888276 -1.794294 0.188282 27 6 3.785781 -1.134111 -1.189533 28 1 1.769129 5.535448 0.872887 29 1 3.751664 1.999166 -0.482657 30 1 -0.039462 1.708657 1.514631 31 1 4.914214 -2.056713 0.442415 32 1 3.295890 -2.712693 0.200091 33 1 4.499893 -0.309301 -1.252626 34 1 4.019913 0.011400 1.397018 35 1 3.010242 -1.229246 2.150856 36 1 3.686348 4.448194 -0.245492 37 1 -0.092337 4.169106 1.754170 38 1 4.019093 -1.830576 -1.993738 39 8 -0.577814 -2.325151 -1.088538 40 8 -1.514061 -1.924976 1.145048 41 6 -0.874362 -3.535271 -0.416337 42 6 -0.929093 -3.196705 1.073988 43 1 -1.844861 -3.915031 -0.755298 44 1 -0.110504 -4.282123 -0.645846 45 1 -1.527228 -3.921295 1.632635 46 1 0.083903 -3.185063 1.499922 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 4.84356 # 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 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 12 16:20:44 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 1.870553 -0.077988 0.342888 2 6 0 1.852709 1.704612 0.503307 3 6 0 2.906909 2.472046 0.009939 4 6 0 0.772060 2.316549 1.130257 5 6 0 2.875021 3.850154 0.143548 6 6 0 0.747568 3.697583 1.264506 7 6 0 1.795599 4.461265 0.771708 8 8 0 0.548315 -0.648180 0.867993 9 14 0 -0.971865 -0.972723 -0.177041 10 1 0 -0.341759 0.024788 -1.144994 11 6 0 3.298719 -0.792878 1.201615 12 6 0 2.347871 -0.605308 -1.327975 13 6 0 -2.700297 -0.175138 -0.428466 14 6 0 -3.881247 -0.775571 0.029661 15 6 0 -2.838535 0.943159 -1.253569 16 6 0 -5.132285 -0.297878 -0.338696 17 6 0 -4.085504 1.442690 -1.615245 18 6 0 -5.238231 0.814990 -1.164547 19 1 0 -3.806709 -1.640145 0.676275 20 1 0 -1.945082 1.426146 -1.637339 21 1 0 -6.027778 -0.794176 0.016399 22 1 0 -4.157773 2.313120 -2.256415 23 1 0 -6.212636 1.188697 -1.454928 24 1 0 1.652249 -1.405348 -1.595739 25 1 0 2.231821 0.196975 -2.054198 26 6 0 3.879184 -1.795378 0.193641 27 6 0 3.782777 -1.135387 -1.184704 28 1 0 1.773090 5.538595 0.874603 29 1 0 3.750226 1.999819 -0.482442 30 1 0 -0.044847 1.714843 1.508374 31 1 0 4.903558 -2.060407 0.451361 32 1 0 3.284295 -2.712214 0.203771 33 1 0 4.498322 -0.311589 -1.245390 34 1 0 4.011625 0.010081 1.403061 35 1 0 2.994901 -1.227648 2.152734 36 1 0 3.689580 4.448765 -0.242525 37 1 0 -0.092883 4.175141 1.750781 38 1 0 4.017793 -1.832344 -1.988004 39 8 0 -0.574934 -2.332300 -1.090837 40 8 0 -1.512272 -1.933265 1.140870 41 6 0 -0.872429 -3.542793 -0.419905 42 6 0 -0.927043 -3.204520 1.070236 43 1 0 -1.843261 -3.921548 -0.759147 44 1 0 -0.109145 -4.290101 -0.649951 45 1 0 -1.524356 -3.929510 1.629312 46 1 0 0.086336 -3.192472 1.495668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789893 0.000000 3 C 2.772646 1.394168 0.000000 4 C 2.749627 1.391163 2.415962 0.000000 5 C 4.059433 2.403726 1.384937 2.783520 0.000000 6 C 4.045418 2.402642 2.781839 1.387760 2.409539 7 C 4.560080 2.770277 2.402560 2.403330 1.390394 8 O 1.532699 2.714787 4.004377 2.984705 5.115994 9 Si 3.024933 3.950851 5.190982 3.945835 6.177496 10 H 2.668086 3.217825 4.228095 3.416069 5.161535 11 C 1.813322 2.969181 3.497619 4.007199 4.780876 12 C 1.815952 2.989065 3.401859 4.130778 4.721696 13 C 4.636496 5.013135 6.216151 4.549217 6.900315 14 C 5.802408 6.265294 7.525056 5.694364 8.188862 15 C 5.076113 5.066971 6.078163 4.539297 6.561042 16 C 7.039364 7.314990 8.510151 6.622261 9.030819 17 C 6.451462 6.310249 7.252216 5.647773 7.572196 18 C 7.321515 7.338570 8.394555 6.606391 8.760605 19 H 5.897693 6.576195 7.901062 6.068497 8.664450 20 H 4.554426 4.368424 5.229651 3.979354 5.681616 21 H 7.937453 8.281491 9.512985 7.560098 10.042201 22 H 6.986737 6.641705 7.421007 5.981037 7.588313 23 H 8.377027 8.315687 9.325177 7.532676 9.603332 24 H 2.359622 3.757397 4.380247 4.696627 5.669268 25 H 2.439701 2.992914 3.145212 4.094417 4.311556 26 C 2.646942 4.056160 4.380637 5.238265 5.734361 27 C 2.666127 3.826244 3.899730 5.132186 5.238693 28 H 5.642538 3.852743 3.381850 3.383637 2.144651 29 H 2.920894 2.158569 1.084722 3.401557 2.140465 30 H 2.870777 2.147320 3.395810 1.082756 3.866256 31 H 3.625034 4.846210 4.972384 6.057056 6.256553 32 H 2.992852 4.652689 5.201591 5.697206 6.575394 33 H 3.079346 3.757962 3.443410 5.141580 4.678073 34 H 2.390797 2.888236 3.036851 3.986101 4.198143 35 H 2.421037 3.552937 4.276337 4.306718 5.462168 36 H 4.913559 3.385371 2.140964 3.865592 1.082079 37 H 4.891457 3.383051 3.863912 2.141855 3.390762 38 H 3.622356 4.837797 4.873768 6.121409 6.175778 39 O 3.621864 4.973068 6.034624 5.325359 7.186699 40 O 3.939839 4.996372 6.341524 4.824853 7.327409 41 C 4.484493 5.984477 7.116632 6.280067 8.307619 42 C 4.258026 5.669922 6.931582 5.776916 8.067396 43 H 5.457091 6.848917 8.002103 7.023076 9.136542 44 H 4.758868 6.412134 7.433618 6.898803 8.706242 45 H 5.292874 6.664518 7.952258 6.673518 9.060088 46 H 3.769927 5.299650 6.499985 5.563548 7.694387 6 7 8 9 10 6 C 0.000000 7 C 1.387237 0.000000 8 O 4.368361 5.260363 0.000000 9 Si 5.181339 6.171484 1.873065 0.000000 10 H 4.525676 5.284352 2.301572 1.526105 0.000000 11 C 5.164937 5.481808 2.774341 4.491205 4.407746 12 C 5.272266 5.512153 2.839457 3.532746 2.768503 13 C 5.454529 6.568845 3.529596 1.920113 2.473072 14 C 6.554379 7.758973 4.509994 2.923371 3.814232 15 C 5.175682 6.160683 4.301643 2.883396 2.662533 16 C 7.287430 8.478090 5.817905 4.217895 4.868611 17 C 6.061031 7.028279 5.657780 4.194925 4.030783 18 C 7.073856 8.155929 6.305252 4.730007 4.959863 19 H 7.041221 8.283850 4.470681 3.034788 4.253810 20 H 4.564043 5.385921 4.098359 2.972238 2.185602 21 H 8.224292 9.454912 6.632610 5.062761 5.860917 22 H 6.194836 7.016174 6.377969 5.026985 4.586250 23 H 7.882529 8.933053 7.381093 5.811232 5.993158 24 H 5.919405 6.327915 2.803917 3.014273 2.494900 25 H 5.046886 5.134219 3.476734 3.893009 2.734888 26 C 6.412986 6.619749 3.586852 4.934253 4.787620 27 C 6.210372 6.252915 3.861694 4.862969 4.284785 28 H 2.143139 1.082467 6.306846 7.144089 6.241269 29 H 3.866547 3.384107 4.368960 5.588150 4.591739 30 H 2.149105 3.387145 2.519088 3.304996 3.159874 31 H 7.147581 7.231477 4.597403 6.008206 5.865981 32 H 6.974642 7.348304 3.490991 4.613648 4.739052 33 H 6.036654 5.844103 4.492465 5.612612 4.852794 34 H 4.926554 5.012227 3.565687 5.319567 5.044279 35 H 5.486106 5.975726 2.823496 4.607394 4.855606 36 H 3.389815 2.148486 6.089306 7.150238 6.052910 37 H 1.082074 2.146349 4.945187 5.566832 5.066842 38 H 7.200922 7.222442 4.647175 5.377287 4.813034 39 O 6.607279 7.432431 2.816906 1.685534 2.369212 40 O 6.068658 7.208904 2.443752 1.718013 3.229434 41 C 7.608198 8.520755 3.472172 2.583433 3.678994 42 C 7.105005 8.140403 2.958456 2.557074 3.959575 43 H 8.298115 9.265871 4.368313 3.129495 4.239923 44 H 8.258462 9.068383 3.999999 3.460191 4.349418 45 H 7.966635 9.064364 3.955086 3.508667 4.973106 46 H 6.925570 7.875621 2.660982 2.974060 4.184152 11 12 13 14 15 11 C 0.000000 12 C 2.708896 0.000000 13 C 6.247156 5.145693 0.000000 14 C 7.275005 6.377623 1.401801 0.000000 15 C 6.834298 5.413140 1.396600 2.384945 0.000000 16 C 8.584836 7.551551 2.436738 1.388875 2.763776 17 C 8.213356 6.757598 2.438157 2.769137 1.391141 18 C 9.003526 7.719644 2.821928 2.407784 2.404765 19 H 7.175023 6.554904 2.142626 1.082198 3.366766 20 H 6.362482 4.759407 2.143790 3.372712 1.085733 21 H 9.401504 8.484958 3.413685 2.146652 3.847392 22 H 8.786608 7.190454 3.414244 3.852613 2.150090 23 H 10.072226 8.747391 3.905150 3.390830 3.389011 24 H 3.303206 1.093459 4.671252 5.801562 5.079340 25 H 3.566286 1.088359 5.206463 6.531303 5.187129 26 C 1.535564 2.465056 6.804540 7.828869 7.397415 27 C 2.458890 1.536381 6.597289 7.767974 6.940235 28 H 6.520893 6.552043 7.372647 8.517873 6.849397 29 H 3.292273 3.077045 6.807540 8.136610 6.717361 30 H 4.190728 4.376422 3.791409 4.806945 4.003562 31 H 2.178306 3.437279 7.883333 8.888276 8.477511 32 H 2.163272 2.768066 6.530836 7.424682 7.278367 33 H 2.767403 2.171988 7.246109 8.488711 7.443382 34 H 1.092501 3.256583 6.959791 8.049901 7.406281 35 H 1.089017 3.594620 6.340793 7.210633 7.095370 36 H 5.450976 5.340602 7.889586 9.202456 7.478487 37 H 6.040345 6.187787 5.520204 6.467110 5.197157 38 H 3.430921 2.174832 7.093040 8.220862 7.433171 39 O 4.757136 3.403164 3.099879 3.822385 3.984846 40 O 4.944675 4.770678 2.639172 2.861308 3.970657 41 C 5.252602 4.452386 3.831746 4.112495 4.968333 42 C 4.867273 4.819999 3.816765 3.963573 5.124169 43 H 6.330333 5.374626 3.857389 3.830506 4.990029 44 H 5.222298 4.480441 4.867858 5.200245 5.933037 45 H 5.769180 5.898306 4.439887 4.249841 5.812140 46 H 4.020439 4.447575 4.535628 4.871581 5.763386 16 17 18 19 20 16 C 0.000000 17 C 2.398938 0.000000 18 C 1.389867 1.387774 0.000000 19 H 2.142194 3.851319 3.386084 0.000000 20 H 3.849286 2.140600 3.382585 4.268561 0.000000 21 H 1.083656 3.382049 2.146493 2.466626 4.932858 22 H 3.382992 1.083500 2.145684 4.934797 2.462921 23 H 2.150126 2.148233 1.083256 4.281689 4.278046 24 H 6.988315 6.405740 7.252209 5.917550 4.578196 25 H 7.577459 6.453919 7.548185 6.877088 4.373917 26 C 9.150545 8.785978 9.580499 7.702597 6.903100 27 C 8.994192 8.291061 9.229462 7.830602 6.290843 28 H 9.122539 7.569605 8.696506 9.094383 6.086616 29 H 9.176006 7.936769 9.091834 8.467540 5.839471 30 H 5.774490 5.114486 5.909778 5.108810 3.686427 31 H 10.220022 9.866397 10.664659 8.723300 7.963830 32 H 8.772805 8.653669 9.324533 7.187137 6.918244 33 H 9.673204 8.769057 9.801846 8.627364 6.685118 34 H 9.313412 8.759340 9.633292 8.023578 6.836053 35 H 8.551190 8.453432 9.108304 6.972230 6.768361 36 H 10.018242 8.448241 9.682988 9.701204 6.544551 37 H 7.054743 5.893849 6.801792 6.983167 4.739934 38 H 9.423308 8.748040 9.662321 8.267899 6.804160 39 O 5.047181 5.181665 5.626474 3.747817 4.037560 40 O 4.238879 5.061102 5.172100 2.359281 4.380800 41 C 5.355599 6.050432 6.213291 3.664926 5.227149 42 C 5.302614 6.227699 6.303733 3.300750 5.459894 43 H 4.911765 5.876700 5.841657 3.334721 5.420279 44 H 6.423913 7.043302 7.254949 4.738473 6.084495 45 H 5.484429 6.778433 6.641445 3.370254 6.287375 46 H 6.243202 6.968985 7.175480 4.270471 5.939195 21 22 23 24 25 21 H 0.000000 22 H 4.279940 0.000000 23 H 2.476038 2.475716 0.000000 24 H 7.871171 6.929636 8.282832 0.000000 25 H 8.572673 6.733934 8.523584 1.764519 0.000000 26 C 9.959002 9.352819 10.652104 2.883270 3.425793 27 C 9.889695 8.723136 10.265607 2.186545 2.221863 28 H 10.084347 7.441915 9.387233 7.371265 6.109110 29 H 10.181582 8.110585 10.043021 4.151638 2.833058 30 H 6.657073 5.607827 6.862915 4.717122 4.492111 31 H 11.013021 10.419574 11.737137 3.897529 4.302532 32 H 9.509400 9.310794 10.400005 2.758570 3.830079 33 H 10.612436 9.101607 10.817550 3.069070 2.459641 34 H 10.166576 9.243096 10.681421 4.069754 3.892977 35 H 9.282272 9.118025 10.180015 3.985642 4.506675 36 H 11.044569 8.378406 10.495325 6.344490 4.846126 37 H 7.932539 6.004005 7.526407 6.736954 5.975611 38 H 10.296063 9.170430 10.680475 2.435569 2.704110 39 O 5.772807 5.981241 6.656852 2.464652 3.899124 40 O 4.790798 6.047479 6.211138 4.216861 5.363265 41 C 5.858573 6.961176 7.209444 3.510734 5.127684 42 C 5.739148 7.207536 7.322179 4.122765 5.595595 43 H 5.281298 6.816881 6.759449 4.387452 5.936807 44 H 6.906209 7.910414 8.241227 3.509818 5.252226 45 H 5.719495 7.810518 7.595298 5.182969 6.686179 46 H 6.732195 7.899502 8.220566 3.899063 5.356586 26 27 28 29 30 26 C 0.000000 27 C 1.531247 0.000000 28 H 7.660712 7.267849 0.000000 29 H 3.857102 3.213059 4.274761 0.000000 30 H 5.426620 5.479707 4.281080 4.295014 0.000000 31 H 1.089037 2.188269 8.229448 4.322916 6.313201 32 H 1.092970 2.159335 8.414844 4.784478 5.690695 33 H 2.157724 1.092855 6.793079 2.546437 5.685950 34 H 2.177136 2.839190 5.987886 2.753636 4.401394 35 H 2.223133 3.430416 6.993461 4.234526 4.279431 36 H 6.262230 5.663846 2.471566 2.461418 4.948325 37 H 7.338195 7.199967 2.471548 4.948616 2.472678 38 H 2.186356 1.089161 8.219730 4.125988 6.427459 39 O 4.666619 4.520073 8.445541 6.151781 4.839034 40 O 5.475770 5.838018 8.166590 6.767435 3.949314 41 C 5.099777 5.296363 9.547049 7.217575 5.660909 42 C 5.084676 5.616803 9.152653 7.167483 5.017008 43 H 6.178574 6.292543 10.258725 8.150230 6.335996 44 H 4.779337 5.038377 10.122764 7.381456 6.381367 45 H 5.984473 6.625064 10.054241 8.212044 5.836292 46 H 4.246510 5.007961 8.914169 6.655592 4.909085 31 32 33 34 35 31 H 0.000000 32 H 1.762999 0.000000 33 H 2.470131 3.055639 0.000000 34 H 2.447080 3.062383 2.711944 0.000000 35 H 2.689076 2.467011 3.827099 1.768533 0.000000 36 H 6.657668 7.186310 4.931610 4.744848 6.200122 37 H 8.095368 7.825231 7.084276 5.857954 6.235873 38 H 2.605205 2.473068 1.759283 3.859260 4.307862 39 O 5.697910 4.088275 5.463066 5.722132 4.948205 40 O 6.454027 4.948937 6.667182 5.861636 4.672941 41 C 6.026491 4.284529 6.321951 6.308732 5.189857 42 C 5.973936 4.327644 6.570066 5.902108 4.523436 43 H 7.102728 5.355514 7.313270 7.376485 6.256513 44 H 5.595678 3.838490 6.116523 6.299775 5.183509 45 H 6.796999 5.161115 7.591174 6.798430 5.291287 46 H 5.057448 3.482326 5.939572 5.066835 3.570998 36 37 38 39 40 36 H 0.000000 37 H 4.284293 0.000000 38 H 6.527385 8.183279 0.000000 39 O 8.055343 7.117160 4.706167 0.000000 40 O 8.348853 6.300737 6.354656 2.453232 0.000000 41 C 9.203716 8.055190 5.412840 1.415607 2.331523 42 C 9.033788 7.457773 5.973869 2.356901 1.401275 43 H 10.046958 8.655630 6.342461 2.060189 2.769997 44 H 9.537509 8.799097 4.986238 2.060175 3.275741 45 H 10.044123 8.230993 6.942514 3.294190 2.055169 46 H 8.625149 7.374207 5.426074 2.804850 2.065680 41 42 43 44 45 41 C 0.000000 42 C 1.529030 0.000000 43 H 1.095926 2.168000 0.000000 44 H 1.092699 2.192370 1.776207 0.000000 45 H 2.184914 1.093142 2.409667 2.707007 0.000000 46 H 2.170571 1.099125 3.055992 2.417991 1.776348 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3031478 0.1759447 0.1252980 Leave Link 202 at Mon Mar 12 16:20:45 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2331.6305218941 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035577985 Hartrees. Nuclear repulsion after empirical dispersion term = 2331.6269640956 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3704 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 245 GePol: Fraction of low-weight points (<1% of avg) = 6.61% GePol: Cavity surface area = 401.881 Ang**2 GePol: Cavity volume = 506.242 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085195917 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2331.6184445038 Hartrees. Leave Link 301 at Mon Mar 12 16:20:45 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= 61075 NPrTT= 188181 LenC2= 51987 LenP2D= 110930. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 16:20:49 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 16:20:49 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000017 -0.000097 0.000134 Rot= 1.000000 -0.000004 0.000030 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= -1555.74872432368 Leave Link 401 at Mon Mar 12 16:20:59 2018, MaxMem= 3087007744 cpu: 119.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 1.00D-14 for 2578 1844. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2501. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-07 for 3519 3502. Iteration 2 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2221. Iteration 2 A*A^-1 deviation from orthogonality is 1.23D-14 for 3082 273. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 2692. Iteration 2 A^-1*A deviation from orthogonality is 1.36D-15 for 2167 662. E= -1556.36962548986 DIIS: error= 2.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36962548986 IErMin= 1 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-05 BMatP= 5.93D-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= 0.695 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=1.94D-03 OVMax= 2.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -1556.36969486041 Delta-E= -0.000069370552 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36969486041 IErMin= 2 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 5.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-01 0.106D+01 Coeff: -0.629D-01 0.106D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=3.41D-04 DE=-6.94D-05 OVMax= 7.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 1.09D+00 E= -1556.36969795199 Delta-E= -0.000003091583 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36969795199 IErMin= 2 ErrMin= 3.11D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.533D+00 0.522D+00 Coeff: -0.555D-01 0.533D+00 0.522D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.48D-04 DE=-3.09D-06 OVMax= 1.88D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.10D+00 8.13D-01 E= -1556.36969909620 Delta-E= -0.000001144204 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36969909620 IErMin= 4 ErrMin= 7.32D-06 ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02-0.836D-01 0.149D+00 0.936D+00 Coeff: -0.126D-02-0.836D-01 0.149D+00 0.936D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=6.40D-05 DE=-1.14D-06 OVMax= 1.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.10D+00 9.45D-01 1.07D+00 E= -1556.36969921237 Delta-E= -0.000000116173 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36969921237 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 9.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.520D-01 0.240D-01 0.309D+00 0.717D+00 Coeff: 0.195D-02-0.520D-01 0.240D-01 0.309D+00 0.717D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.72D-05 DE=-1.16D-07 OVMax= 2.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.10D+00 9.67D-01 1.11D+00 9.66D-01 E= -1556.36969921801 Delta-E= -0.000000005641 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36969921801 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-03-0.133D-01-0.681D-02 0.301D-01 0.319D+00 0.670D+00 Coeff: 0.977D-03-0.133D-01-0.681D-02 0.301D-01 0.319D+00 0.670D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=5.93D-06 DE=-5.64D-09 OVMax= 1.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.10D+00 9.73D-01 1.12D+00 1.04D+00 CP: 1.01D+00 E= -1556.36969921917 Delta-E= -0.000000001160 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36969921917 IErMin= 7 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-04 0.254D-02-0.640D-02-0.329D-01 0.235D-01 0.256D+00 Coeff-Com: 0.757D+00 Coeff: 0.899D-04 0.254D-02-0.640D-02-0.329D-01 0.235D-01 0.256D+00 Coeff: 0.757D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.54D-06 DE=-1.16D-09 OVMax= 4.19D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.10D+00 9.74D-01 1.13D+00 1.07D+00 CP: 1.08D+00 9.57D-01 E= -1556.36969921934 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36969921934 IErMin= 8 ErrMin= 9.54D-08 ErrMax= 9.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-04 0.270D-02-0.214D-02-0.187D-01-0.243D-01 0.389D-01 Coeff-Com: 0.328D+00 0.675D+00 Coeff: -0.665D-04 0.270D-02-0.214D-02-0.187D-01-0.243D-01 0.389D-01 Coeff: 0.328D+00 0.675D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.85D-09 MaxDP=9.59D-07 DE=-1.73D-10 OVMax= 1.24D-06 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.36969922 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0037 KE= 1.550687934023D+03 PE=-8.321523285405D+03 EE= 2.882847207659D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 16:40:41 2018, MaxMem= 3087007744 cpu: 14105.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 16:40:41 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52998076D+02 Leave Link 801 at Mon Mar 12 16:40:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 16:40:41 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 Mon Mar 12 16:40:42 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 16:40:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 16:40:42 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= 61075 NPrTT= 188181 LenC2= 51987 LenP2D= 110930. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 302 Leave Link 701 at Mon Mar 12 16:41:08 2018, MaxMem= 3087007744 cpu: 308.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 16:41:08 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 Mon Mar 12 16:46:52 2018, MaxMem= 3087007744 cpu: 4129.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.19172339D+00 1.19417029D+00 3.17808695D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000756614 0.000522879 -0.000273098 2 6 -0.000189087 0.000215778 -0.000178232 3 6 -0.000084422 0.000110879 -0.000028514 4 6 -0.000208956 0.000289933 -0.000248399 5 6 0.000084320 0.000102711 0.000055229 6 6 -0.000040190 0.000287863 -0.000164298 7 6 0.000092718 0.000185954 0.000011712 8 8 -0.000619933 0.000349138 -0.000204611 9 14 0.000400851 -0.000802637 -0.000285777 10 1 0.000044779 0.000002214 -0.000238071 11 6 -0.000558590 0.000055461 0.000238512 12 6 -0.000092231 0.000037175 0.000002357 13 6 0.000294736 -0.000015465 0.000203011 14 6 0.000290301 0.000218898 0.000341494 15 6 0.000407349 -0.000013331 0.000121686 16 6 0.000299022 0.000336209 0.000406376 17 6 0.000401414 0.000136799 0.000203990 18 6 0.000388998 0.000277467 0.000325862 19 1 0.000012811 0.000018826 0.000022414 20 1 0.000023149 -0.000020146 -0.000000172 21 1 0.000006962 0.000040768 0.000039138 22 1 0.000029264 0.000010142 0.000012512 23 1 0.000015309 0.000037814 0.000027578 24 1 -0.000005414 0.000005141 -0.000000473 25 1 0.000012227 -0.000006820 0.000004648 26 6 -0.000516577 -0.000067924 0.000314521 27 6 -0.000175392 -0.000082207 0.000300225 28 1 0.000014084 0.000005314 0.000005543 29 1 -0.000007023 0.000003969 0.000003604 30 1 -0.000010952 0.000033084 -0.000031451 31 1 -0.000068027 -0.000011481 0.000028086 32 1 -0.000040887 0.000008989 0.000015238 33 1 -0.000016669 -0.000020893 0.000030287 34 1 -0.000048017 -0.000021405 0.000016356 35 1 -0.000032851 0.000041814 -0.000045293 36 1 0.000004273 -0.000004010 0.000016563 37 1 -0.000000241 0.000025702 -0.000018477 38 1 -0.000010115 -0.000008231 0.000033618 39 8 0.000222237 -0.000587286 -0.000199934 40 8 0.000129497 -0.000652039 -0.000331154 41 6 0.000126589 -0.000443276 -0.000232219 42 6 0.000133024 -0.000471920 -0.000229857 43 1 0.000009781 -0.000036261 -0.000017544 44 1 0.000015071 -0.000033659 -0.000017487 45 1 0.000014032 -0.000033013 -0.000016831 46 1 0.000009388 -0.000028916 -0.000018669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802637 RMS 0.000222918 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 16:46:54 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 19 Step number 1 out of a maximum of 500 Point Number: 19 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.870553 -0.077988 0.342888 2 6 1.852709 1.704612 0.503307 3 6 2.906909 2.472046 0.009939 4 6 0.772060 2.316549 1.130257 5 6 2.875021 3.850154 0.143548 6 6 0.747568 3.697583 1.264506 7 6 1.795599 4.461265 0.771708 8 8 0.548315 -0.648180 0.867993 9 14 -0.971865 -0.972723 -0.177041 10 1 -0.341759 0.024788 -1.144994 11 6 3.298719 -0.792878 1.201615 12 6 2.347871 -0.605308 -1.327975 13 6 -2.700297 -0.175138 -0.428466 14 6 -3.881247 -0.775571 0.029661 15 6 -2.838535 0.943159 -1.253569 16 6 -5.132285 -0.297878 -0.338696 17 6 -4.085504 1.442690 -1.615245 18 6 -5.238231 0.814990 -1.164547 19 1 -3.806709 -1.640145 0.676275 20 1 -1.945082 1.426146 -1.637339 21 1 -6.027778 -0.794176 0.016399 22 1 -4.157773 2.313120 -2.256415 23 1 -6.212636 1.188697 -1.454928 24 1 1.652249 -1.405348 -1.595739 25 1 2.231821 0.196975 -2.054198 26 6 3.879184 -1.795378 0.193641 27 6 3.782777 -1.135387 -1.184704 28 1 1.773090 5.538595 0.874603 29 1 3.750226 1.999819 -0.482442 30 1 -0.044847 1.714843 1.508374 31 1 4.903558 -2.060407 0.451361 32 1 3.284295 -2.712214 0.203771 33 1 4.498322 -0.311589 -1.245390 34 1 4.011625 0.010081 1.403061 35 1 2.994901 -1.227648 2.152734 36 1 3.689580 4.448765 -0.242525 37 1 -0.092883 4.175141 1.750781 38 1 4.017793 -1.832344 -1.988004 39 8 -0.574934 -2.332300 -1.090837 40 8 -1.512272 -1.933265 1.140870 41 6 -0.872429 -3.542793 -0.419905 42 6 -0.927043 -3.204520 1.070236 43 1 -1.843261 -3.921548 -0.759147 44 1 -0.109145 -4.290101 -0.649951 45 1 -1.524356 -3.929510 1.629312 46 1 0.086336 -3.192472 1.495668 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 5.11255 # 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 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 12 16:46:54 2018, MaxMem= 3087007744 cpu: 4.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.865391 -0.074680 0.341162 2 6 0 1.849316 1.707896 0.500694 3 6 0 2.905725 2.473783 0.009543 4 6 0 0.768669 2.321273 1.126254 5 6 0 2.876236 3.851788 0.144485 6 6 0 0.746656 3.702222 1.261799 7 6 0 1.797047 4.464330 0.771683 8 8 0 0.540597 -0.642837 0.864467 9 14 0 -0.968506 -0.978412 -0.180285 10 1 0 -0.340231 0.011373 -1.162447 11 6 0 3.289649 -0.791580 1.204517 12 6 0 2.346205 -0.604816 -1.327706 13 6 0 -2.695107 -0.174773 -0.425214 14 6 0 -3.876788 -0.771892 0.035446 15 6 0 -2.832252 0.942861 -1.251550 16 6 0 -5.127325 -0.291994 -0.331858 17 6 0 -4.078624 1.444915 -1.611714 18 6 0 -5.232055 0.820106 -1.158827 19 1 0 -3.803373 -1.636226 0.682406 20 1 0 -1.938395 1.422774 -1.638153 21 1 0 -6.023479 -0.786046 0.024776 22 1 0 -4.149979 2.314733 -2.253834 23 1 0 -6.206062 1.195483 -1.448379 24 1 0 1.650224 -1.404165 -1.596465 25 1 0 2.233278 0.196860 -2.055046 26 6 0 3.870784 -1.796286 0.199068 27 6 0 3.779756 -1.137041 -1.179870 28 1 0 1.776446 5.541558 0.875718 29 1 0 3.748997 2.000451 -0.481847 30 1 0 -0.049912 1.720783 1.502601 31 1 0 4.893843 -2.063227 0.459770 32 1 0 3.274083 -2.711872 0.208168 33 1 0 4.496883 -0.314603 -1.239157 34 1 0 4.003479 0.010121 1.406231 35 1 0 2.983394 -1.224215 2.155306 36 1 0 3.692472 4.449216 -0.239802 37 1 0 -0.093692 4.180855 1.747167 38 1 0 4.015702 -1.834971 -1.981988 39 8 0 -0.572239 -2.339762 -1.093222 40 8 0 -1.510623 -1.941600 1.136508 41 6 0 -0.869896 -3.550470 -0.423468 42 6 0 -0.924865 -3.212253 1.066482 43 1 0 -1.840585 -3.929204 -0.763010 44 1 0 -0.106467 -4.297588 -0.653541 45 1 0 -1.521314 -3.937600 1.626053 46 1 0 0.088769 -3.199482 1.491691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789772 0.000000 3 C 2.772532 1.394207 0.000000 4 C 2.749501 1.391170 2.416053 0.000000 5 C 4.059266 2.403690 1.384910 2.783557 0.000000 6 C 4.045260 2.402598 2.781867 1.387760 2.409538 7 C 4.559894 2.770216 2.402561 2.403326 1.390408 8 O 1.533536 2.714963 4.004754 2.984376 5.116175 9 Si 3.019869 3.952227 5.192625 3.951296 6.182099 10 H 2.670770 3.230842 4.239488 3.435614 5.177115 11 C 1.813240 2.969395 3.498279 4.006409 4.780737 12 C 1.815860 2.989747 3.402804 4.131893 4.723304 13 C 4.625526 5.005350 6.210731 4.542581 6.897653 14 C 5.792426 6.257321 7.519147 5.686634 8.184965 15 C 5.063593 5.056947 6.071117 4.529967 6.557257 16 C 7.028390 7.305218 8.502704 6.611959 9.025233 17 C 6.438494 6.298562 7.243492 5.635665 7.566198 18 C 7.309196 7.327209 8.385893 6.594224 8.754091 19 H 5.889802 6.570316 7.896640 6.063198 8.661688 20 H 4.541899 4.359210 5.223507 3.972083 5.679665 21 H 7.927195 8.272070 9.505652 7.549965 10.036373 22 H 6.973376 6.629269 7.411554 5.968093 7.581700 23 H 8.364456 8.303647 9.315806 7.519509 9.595901 24 H 2.359709 3.758010 4.381099 4.697789 5.670896 25 H 2.439444 2.993737 3.146282 4.096203 4.313911 26 C 2.646832 4.056674 4.381866 5.238042 5.735229 27 C 2.665884 3.826821 3.900857 5.132717 5.240103 28 H 5.642321 3.852651 3.381829 3.383581 2.144659 29 H 2.920871 2.158649 1.084719 3.401657 2.140433 30 H 2.870717 2.147335 3.395883 1.082728 3.866265 31 H 3.624901 4.846874 4.973910 6.056823 6.257599 32 H 2.992805 4.652943 5.202515 5.696712 6.576015 33 H 3.078916 3.758617 3.444726 5.142236 4.679720 34 H 2.390185 2.888400 3.037340 3.985449 4.197747 35 H 2.421256 3.552625 4.276157 4.305163 5.460832 36 H 4.913388 3.385321 2.140906 3.865601 1.082052 37 H 4.891261 3.382973 3.863927 2.141786 3.390774 38 H 3.622083 4.838269 4.874793 6.121989 6.177338 39 O 3.623548 4.978758 6.040079 5.333794 7.194387 40 O 3.938964 5.001227 6.345849 4.833980 7.334303 41 C 4.488605 5.991544 7.122812 6.289984 8.315619 42 C 4.260984 5.676624 6.936970 5.787187 8.074598 43 H 5.459928 6.854867 8.007655 7.031784 9.144167 44 H 4.765565 6.420528 7.440730 6.909620 8.714683 45 H 5.295552 6.670772 7.957237 6.683361 9.066866 46 H 3.774187 5.306972 6.505224 5.574454 7.700996 6 7 8 9 10 6 C 0.000000 7 C 1.387207 0.000000 8 O 4.368052 5.260270 0.000000 9 Si 5.189386 6.178832 1.865880 0.000000 10 H 4.547599 5.304492 2.304827 1.529394 0.000000 11 C 5.163754 5.480857 2.773995 4.481570 4.407185 12 C 5.273962 5.514096 2.840298 3.527529 2.761148 13 C 5.451866 6.567593 3.514562 1.920150 2.474592 14 C 6.549648 7.755803 4.496357 2.923576 3.815192 15 C 5.171033 6.158297 4.285799 2.883131 2.661912 16 C 7.279915 8.472741 5.803415 4.217810 4.868077 17 C 6.052755 7.022888 5.641576 4.194560 4.028953 18 C 7.064772 8.149571 6.289470 4.729700 4.958226 19 H 7.038288 8.281875 4.459825 3.035362 4.255751 20 H 4.562358 5.386270 4.083535 2.971827 2.184600 21 H 8.216418 9.449071 6.619115 5.062787 5.860434 22 H 6.185615 7.010109 6.361802 5.026548 4.583751 23 H 7.872045 8.925457 7.365194 5.810841 5.990980 24 H 5.921259 6.330001 2.804832 3.007421 2.480732 25 H 5.049661 5.137314 3.477617 3.891969 2.730218 26 C 6.412735 6.619939 3.586551 4.922556 4.780586 27 C 6.211273 6.254202 3.862085 4.854928 4.277084 28 H 2.143054 1.082436 6.306679 7.152615 6.262378 29 H 3.866572 3.384102 4.369596 5.587433 4.597982 30 H 2.149094 3.387115 2.518456 3.310827 3.179441 31 H 7.147224 7.231628 4.596960 5.996135 5.859274 32 H 6.974140 7.348269 3.490499 4.599494 4.728416 33 H 6.037704 5.845579 4.492792 5.606455 4.848693 34 H 4.925380 5.011085 3.565307 5.311766 5.046377 35 H 5.483715 5.973389 2.823388 4.597055 4.855990 36 H 3.389784 2.148480 6.089560 7.154537 6.066994 37 H 1.082061 2.146351 4.944643 5.576595 5.090306 38 H 7.202036 7.224010 4.647563 5.368627 4.801540 39 O 6.617491 7.442248 2.819664 1.686344 2.363569 40 O 6.079781 7.218706 2.443009 1.719176 3.235601 41 C 7.619378 8.531002 3.478879 2.585411 3.676053 42 C 7.116326 8.150193 2.964841 2.558589 3.962535 43 H 8.308570 9.275724 4.372518 3.131655 4.235417 44 H 8.270025 9.078868 4.010018 3.461794 4.345202 45 H 7.977673 9.073803 3.960676 3.510733 4.976452 46 H 6.936799 7.884836 2.670953 2.974304 4.187849 11 12 13 14 15 11 C 0.000000 12 C 2.708712 0.000000 13 C 6.233280 5.139481 0.000000 14 C 7.261194 6.372735 1.401831 0.000000 15 C 6.820427 5.405324 1.396690 2.384909 0.000000 16 C 8.570618 7.546074 2.436830 1.388905 2.763704 17 C 8.199055 6.749851 2.438296 2.769134 1.391121 18 C 8.989014 7.712908 2.822069 2.407799 2.404728 19 H 7.162192 6.551463 2.142643 1.082137 3.366741 20 H 6.349534 4.750295 2.143826 3.372664 1.085706 21 H 9.387555 8.480193 3.413826 2.146764 3.847344 22 H 8.772539 7.182054 3.414402 3.852621 2.150119 23 H 10.057574 8.740533 3.905287 3.390843 3.388975 24 H 3.302798 1.093426 4.665312 5.797480 5.071498 25 H 3.566186 1.088329 5.204176 6.530050 5.182830 26 C 1.535604 2.464748 6.791904 7.816715 7.384979 27 C 2.458627 1.536289 6.589333 7.760992 6.931795 28 H 6.519703 6.554206 7.373171 8.516147 6.849334 29 H 3.293974 3.077454 6.801565 8.130565 6.709976 30 H 4.189689 4.377263 3.782415 4.796974 3.991482 31 H 2.178342 3.436931 7.870300 8.875335 8.465089 32 H 2.163441 2.767589 6.516846 7.411364 7.264653 33 H 2.767032 2.171976 7.239253 8.482459 7.436235 34 H 1.092230 3.255628 6.946901 8.036741 7.393309 35 H 1.088561 3.594585 6.325013 7.194477 7.079874 36 H 5.451079 5.342211 7.887764 9.199426 7.475974 37 H 6.038756 6.189556 5.518885 6.463089 5.193902 38 H 3.430689 2.174530 7.086237 8.215326 7.425925 39 O 4.752963 3.403284 3.104832 3.827813 3.988526 40 O 4.936576 4.768068 2.638874 2.859946 3.971100 41 C 5.250108 4.453968 3.837543 4.119770 4.972583 42 C 4.862185 4.819831 3.819058 3.966390 5.126048 43 H 6.327333 5.375839 3.865238 3.840869 4.995907 44 H 5.222842 4.484046 4.873479 5.207741 5.937157 45 H 5.763723 5.898292 4.443462 4.254409 5.815329 46 H 4.015731 4.447169 4.535786 4.872319 5.763397 16 17 18 19 20 16 C 0.000000 17 C 2.398886 0.000000 18 C 1.389825 1.387766 0.000000 19 H 2.142088 3.851256 3.385977 0.000000 20 H 3.849169 2.140506 3.382477 4.268561 0.000000 21 H 1.083683 3.381974 2.146392 2.466608 4.932761 22 H 3.382931 1.083510 2.145655 4.934746 2.462876 23 H 2.150088 2.148229 1.083253 4.281557 4.277926 24 H 6.983647 6.398217 7.246011 5.915136 4.568535 25 H 7.575410 6.449364 7.544723 6.877137 4.368012 26 C 9.138421 8.773676 9.568232 7.691029 6.890885 27 C 8.987175 8.282941 9.221908 7.824391 6.281713 28 H 9.118696 7.566481 8.691983 9.093532 6.089662 29 H 9.168800 7.928232 9.083546 8.462813 5.832426 30 H 5.761652 5.099566 5.894830 5.102029 3.676889 31 H 10.207240 9.854099 10.652102 8.710538 7.951916 32 H 8.759629 8.640205 9.311172 7.174420 6.904645 33 H 9.666907 8.762078 9.795216 8.621679 6.677611 34 H 9.299667 8.745685 9.619287 8.011324 6.824202 35 H 8.534564 8.437226 9.091552 6.956967 6.754324 36 H 10.013808 8.443808 9.677924 9.699008 6.543807 37 H 7.047424 5.886181 6.792806 6.980966 4.740289 38 H 9.417996 8.741445 9.656502 8.262955 6.795763 39 O 5.051914 5.185300 5.630537 3.753404 4.039803 40 O 4.237668 5.061208 5.171522 2.357152 4.381866 41 C 5.362067 6.054893 6.218611 3.673224 5.229752 42 C 5.305086 6.229618 6.305855 3.304117 5.461297 43 H 4.921163 5.883049 5.849332 3.346567 5.423938 44 H 6.430963 7.047870 7.260700 4.747075 6.086704 45 H 5.488823 6.781919 6.645368 3.375587 6.289881 46 H 6.243914 6.969125 7.175898 4.271707 5.938903 21 22 23 24 25 21 H 0.000000 22 H 4.279825 0.000000 23 H 2.475880 2.475672 0.000000 24 H 7.867415 6.921322 8.276553 0.000000 25 H 8.571220 6.728364 8.519845 1.764520 0.000000 26 C 9.947231 9.340763 10.639905 2.882462 3.425652 27 C 9.883207 8.714863 10.258134 2.186278 2.221895 28 H 10.079758 7.438347 9.381377 7.373648 6.112599 29 H 10.174602 8.101391 10.034209 4.151943 2.832896 30 H 6.644672 5.592328 6.847073 4.718048 4.493568 31 H 11.000379 10.407733 11.724680 3.896605 4.302429 32 H 9.496689 9.297576 10.386757 2.757484 3.829639 33 H 10.606499 9.094570 10.810974 3.068922 2.459914 34 H 10.152940 9.229636 10.667174 4.068685 3.892161 35 H 9.265793 9.102180 10.163050 3.985663 4.506572 36 H 11.039822 8.373552 10.489442 6.346131 4.848390 37 H 7.924589 5.995322 7.515652 6.738959 5.978615 38 H 10.291380 9.163640 10.674869 2.435099 2.703832 39 O 5.777540 5.984277 6.660634 2.463319 3.902626 40 O 4.789272 6.047892 6.210481 4.212949 5.364311 41 C 5.865355 6.964898 7.214512 3.511916 5.131688 42 C 5.741733 7.209261 7.324186 4.122082 5.598202 43 H 5.291186 6.822214 6.766796 4.388191 5.940549 44 H 6.913905 7.914147 8.246858 3.513826 5.257252 45 H 5.724148 7.813774 7.599180 5.182815 6.688888 46 H 6.733208 7.899526 8.220987 3.898463 5.358489 26 27 28 29 30 26 C 0.000000 27 C 1.531131 0.000000 28 H 7.660813 7.269276 0.000000 29 H 3.859235 3.214349 4.274737 0.000000 30 H 5.425941 5.479887 4.280991 4.295109 0.000000 31 H 1.088978 2.188020 8.229455 4.325598 6.312444 32 H 1.092901 2.159270 8.414728 4.786194 5.689722 33 H 2.157748 1.092790 6.794711 2.548005 5.686245 34 H 2.176685 2.837948 5.986477 2.755179 4.400640 35 H 2.222969 3.430042 6.990690 4.235469 4.277848 36 H 6.263442 5.665476 2.471588 2.461348 4.948308 37 H 7.337568 7.200775 2.471508 4.948629 2.472586 38 H 2.186208 1.089114 8.221552 4.126986 6.427672 39 O 4.658952 4.515961 8.456255 6.155024 4.847593 40 O 5.464380 5.831040 8.177438 6.769228 3.959893 41 C 5.093011 5.293019 9.558033 7.221518 5.671705 42 C 5.074999 5.611244 9.163115 7.170397 5.028975 43 H 6.172088 6.289529 10.269551 8.153729 6.345223 44 H 4.775142 5.036746 10.133745 7.386432 6.393195 45 H 5.974633 6.619492 10.064426 8.214614 5.847869 46 H 4.235973 5.001428 8.923757 6.658185 4.922231 31 32 33 34 35 31 H 0.000000 32 H 1.762858 0.000000 33 H 2.470145 3.055632 0.000000 34 H 2.446898 3.062127 2.710530 0.000000 35 H 2.688606 2.467584 3.826280 1.767844 0.000000 36 H 6.659175 7.187274 4.933535 4.744651 6.198964 37 H 8.094533 7.824329 7.085243 5.856455 6.232962 38 H 2.604883 2.473001 1.759219 3.858049 4.307654 39 O 5.689140 4.077533 5.460638 5.718952 4.943674 40 O 6.441270 4.934425 6.661910 5.855535 4.663559 41 C 6.017699 4.274900 6.319692 6.306774 5.187426 42 C 5.962024 4.314887 6.565646 5.898110 4.518000 43 H 7.094335 5.346486 7.311331 7.374074 6.253344 44 H 5.588822 3.832121 6.115386 6.300053 5.184832 45 H 6.784375 5.148654 7.586451 6.793833 5.285354 46 H 5.044272 3.468634 5.933930 5.062984 3.566639 36 37 38 39 40 36 H 0.000000 37 H 4.284285 0.000000 38 H 6.529219 8.184368 0.000000 39 O 8.062649 7.128483 4.700417 0.000000 40 O 8.355176 6.313878 6.346389 2.451692 0.000000 41 C 9.211076 8.067685 5.407494 1.415268 2.330777 42 C 9.040149 7.470758 5.966513 2.355824 1.400920 43 H 10.054173 8.667507 6.337808 2.060113 2.769046 44 H 9.545141 8.811786 4.982121 2.059939 3.275151 45 H 10.050058 8.243912 6.935240 3.293673 2.055185 46 H 8.630604 7.387011 5.417484 2.803182 2.065545 41 42 43 44 45 41 C 0.000000 42 C 1.528844 0.000000 43 H 1.095885 2.167857 0.000000 44 H 1.092677 2.192306 1.776192 0.000000 45 H 2.185120 1.093160 2.410316 2.707015 0.000000 46 H 2.170269 1.099282 3.055909 2.417845 1.776300 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3026452 0.1763806 0.1253872 Leave Link 202 at Mon Mar 12 16:46:55 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2332.0546371876 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035591459 Hartrees. Nuclear repulsion after empirical dispersion term = 2332.0510780417 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3702 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-09 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 241 GePol: Fraction of low-weight points (<1% of avg) = 6.51% GePol: Cavity surface area = 401.835 Ang**2 GePol: Cavity volume = 506.141 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085185199 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2332.0425595218 Hartrees. Leave Link 301 at Mon Mar 12 16:46:55 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= 61075 NPrTT= 188181 LenC2= 51999 LenP2D= 110955. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 16:46:59 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 16:46:59 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000008 -0.000089 0.000082 Rot= 1.000000 -0.000002 0.000027 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= -1555.74898882720 Leave Link 401 at Mon Mar 12 16:47:09 2018, MaxMem= 3087007744 cpu: 116.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3361. Iteration 1 A*A^-1 deviation from orthogonality is 7.45D-15 for 2296 2217. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3361. Iteration 1 A^-1*A deviation from orthogonality is 8.75D-11 for 2206 2157. E= -1556.36979236622 DIIS: error= 2.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36979236622 IErMin= 1 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-05 BMatP= 6.75D-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= 0.694 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=2.05D-03 OVMax= 2.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.00D+00 E= -1556.36987546396 Delta-E= -0.000083097741 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36987546396 IErMin= 2 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 6.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-01 0.103D+01 Coeff: -0.314D-01 0.103D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=4.38D-04 DE=-8.31D-05 OVMax= 9.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.11D-06 CP: 1.00D+00 1.08D+00 E= -1556.36987875170 Delta-E= -0.000003287746 Rises=F Damp=F DIIS: error= 5.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36987875170 IErMin= 2 ErrMin= 3.46D-05 ErrMax= 5.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-01 0.559D+00 0.500D+00 Coeff: -0.593D-01 0.559D+00 0.500D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=2.19D-04 DE=-3.29D-06 OVMax= 2.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.10D+00 7.70D-01 E= -1556.36988128041 Delta-E= -0.000002528712 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36988128041 IErMin= 4 ErrMin= 7.05D-06 ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-08 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02-0.550D-01 0.945D-01 0.965D+00 Coeff: -0.480D-02-0.550D-01 0.945D-01 0.965D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=1.06D-04 DE=-2.53D-06 OVMax= 1.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.07D-07 CP: 1.00D+00 1.10D+00 8.99D-01 1.14D+00 E= -1556.36988142140 Delta-E= -0.000000140990 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36988142140 IErMin= 5 ErrMin= 2.64D-06 ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-09 BMatP= 9.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.496D-01-0.612D-03 0.308D+00 0.741D+00 Coeff: 0.164D-02-0.496D-01-0.612D-03 0.308D+00 0.741D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.48D-05 DE=-1.41D-07 OVMax= 3.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.10D+00 9.18D-01 1.19D+00 1.04D+00 E= -1556.36988143140 Delta-E= -0.000000009997 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36988143140 IErMin= 6 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 8.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.166D-01-0.111D-01 0.340D-01 0.349D+00 0.643D+00 Coeff: 0.123D-02-0.166D-01-0.111D-01 0.340D-01 0.349D+00 0.643D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.96D-08 MaxDP=1.02D-05 DE=-1.00D-08 OVMax= 1.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.23D-08 CP: 1.00D+00 1.10D+00 9.25D-01 1.21D+00 1.13D+00 CP: 9.67D-01 E= -1556.36988143359 Delta-E= -0.000000002190 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36988143359 IErMin= 7 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03 0.112D-02-0.409D-02-0.306D-01 0.284D-01 0.229D+00 Coeff-Com: 0.776D+00 Coeff: 0.200D-03 0.112D-02-0.409D-02-0.306D-01 0.284D-01 0.229D+00 Coeff: 0.776D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=4.57D-06 DE=-2.19D-09 OVMax= 6.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.10D+00 9.26D-01 1.22D+00 1.18D+00 CP: 1.06D+00 9.71D-01 E= -1556.36988143379 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36988143379 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-04 0.256D-02-0.480D-03-0.179D-01-0.290D-01 0.223D-01 Coeff-Com: 0.329D+00 0.694D+00 Coeff: -0.569D-04 0.256D-02-0.480D-03-0.179D-01-0.290D-01 0.223D-01 Coeff: 0.329D+00 0.694D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.44D-06 DE=-1.95D-10 OVMax= 1.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.19D-09 CP: 1.00D+00 1.10D+00 9.27D-01 1.22D+00 1.19D+00 CP: 1.09D+00 1.07D+00 9.92D-01 E= -1556.36988143363 Delta-E= 0.000000000160 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36988143379 IErMin= 9 ErrMin= 2.24D-08 ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-13 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-04 0.710D-03 0.156D-03-0.341D-02-0.108D-01-0.852D-02 Coeff-Com: 0.486D-01 0.200D+00 0.773D+00 Coeff: -0.304D-04 0.710D-03 0.156D-03-0.341D-02-0.108D-01-0.852D-02 Coeff: 0.486D-01 0.200D+00 0.773D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=3.91D-07 DE= 1.60D-10 OVMax= 4.42D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.36988143 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550687725711D+03 PE=-8.322356675265D+03 EE= 2.883256508598D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 17:08:52 2018, MaxMem= 3087007744 cpu: 15572.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 17:08:52 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.51820122D+02 Leave Link 801 at Mon Mar 12 17:08:53 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 17:08:53 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 12 17:08:53 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 17:08:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 17:08:53 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= 61075 NPrTT= 188181 LenC2= 51999 LenP2D= 110955. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Mon Mar 12 17:09:19 2018, MaxMem= 3087007744 cpu: 310.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 17:09:19 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 Mon Mar 12 17:15:04 2018, MaxMem= 3087007744 cpu: 4131.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20819351D+00 1.21226297D+00 3.31637984D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000767372 0.000494856 -0.000303973 2 6 -0.000224083 0.000183479 -0.000144549 3 6 -0.000071613 0.000079316 -0.000022391 4 6 -0.000195242 0.000278560 -0.000227151 5 6 0.000062660 0.000095549 0.000050680 6 6 -0.000052019 0.000277950 -0.000165207 7 6 0.000078502 0.000168528 -0.000014999 8 8 -0.000282320 0.000521108 -0.000272563 9 14 0.000145357 -0.000726939 -0.000900361 10 1 -0.000150461 -0.000275400 0.000393804 11 6 -0.000553159 0.000053894 -0.000018747 12 6 -0.000098832 0.000014239 0.000005366 13 6 0.000356832 0.000058207 0.000072051 14 6 0.000325002 0.000204226 0.000347824 15 6 0.000378616 -0.000003262 0.000122109 16 6 0.000292975 0.000366880 0.000414338 17 6 0.000409781 0.000135524 0.000219366 18 6 0.000370522 0.000300531 0.000351000 19 1 0.000033243 0.000011270 0.000047025 20 1 0.000018642 -0.000024200 0.000008591 21 1 0.000036170 0.000036123 0.000045028 22 1 0.000041132 0.000002777 0.000013635 23 1 0.000011721 0.000034435 0.000020294 24 1 -0.000005372 0.000003659 -0.000013320 25 1 0.000000944 -0.000007438 -0.000006733 26 6 -0.000498162 -0.000022799 0.000320519 27 6 -0.000190939 -0.000097875 0.000284622 28 1 0.000020402 0.000025201 0.000008572 29 1 -0.000007400 -0.000004580 0.000004213 30 1 -0.000033590 0.000032287 -0.000031366 31 1 -0.000038187 -0.000011014 0.000064154 32 1 -0.000074054 -0.000017667 0.000018738 33 1 0.000014987 0.000013179 0.000040328 34 1 0.000067629 0.000117324 0.000058203 35 1 -0.000160146 -0.000085589 0.000201563 36 1 0.000018652 0.000001660 0.000015557 37 1 -0.000003158 0.000032451 -0.000017917 38 1 -0.000005621 -0.000022786 0.000007057 39 8 0.000257141 -0.000514152 -0.000179475 40 8 0.000141657 -0.000630300 -0.000356762 41 6 0.000171195 -0.000449634 -0.000156321 42 6 0.000115738 -0.000448268 -0.000212746 43 1 -0.000024848 -0.000045245 -0.000033776 44 1 0.000029144 -0.000069851 -0.000022450 45 1 0.000015199 -0.000046707 -0.000016993 46 1 0.000022738 -0.000039503 -0.000016843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900361 RMS 0.000230182 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 17:15:05 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 20 Step number 1 out of a maximum of 500 Point Number: 20 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.865391 -0.074680 0.341162 2 6 1.849316 1.707896 0.500694 3 6 2.905725 2.473783 0.009543 4 6 0.768669 2.321273 1.126254 5 6 2.876236 3.851788 0.144485 6 6 0.746656 3.702222 1.261799 7 6 1.797047 4.464330 0.771683 8 8 0.540597 -0.642837 0.864467 9 14 -0.968506 -0.978412 -0.180285 10 1 -0.340231 0.011373 -1.162447 11 6 3.289649 -0.791580 1.204517 12 6 2.346205 -0.604816 -1.327706 13 6 -2.695107 -0.174773 -0.425214 14 6 -3.876788 -0.771892 0.035446 15 6 -2.832252 0.942861 -1.251550 16 6 -5.127325 -0.291994 -0.331858 17 6 -4.078624 1.444915 -1.611714 18 6 -5.232055 0.820106 -1.158827 19 1 -3.803373 -1.636226 0.682406 20 1 -1.938395 1.422774 -1.638153 21 1 -6.023479 -0.786046 0.024776 22 1 -4.149979 2.314733 -2.253834 23 1 -6.206062 1.195483 -1.448379 24 1 1.650224 -1.404165 -1.596465 25 1 2.233278 0.196860 -2.055046 26 6 3.870784 -1.796286 0.199068 27 6 3.779756 -1.137041 -1.179870 28 1 1.776446 5.541558 0.875718 29 1 3.748997 2.000451 -0.481847 30 1 -0.049912 1.720783 1.502601 31 1 4.893843 -2.063227 0.459770 32 1 3.274083 -2.711872 0.208168 33 1 4.496883 -0.314603 -1.239157 34 1 4.003479 0.010121 1.406231 35 1 2.983394 -1.224215 2.155306 36 1 3.692472 4.449216 -0.239802 37 1 -0.093692 4.180855 1.747167 38 1 4.015702 -1.834971 -1.981988 39 8 -0.572239 -2.339762 -1.093222 40 8 -1.510623 -1.941600 1.136508 41 6 -0.869896 -3.550470 -0.423468 42 6 -0.924865 -3.212253 1.066482 43 1 -1.840585 -3.929204 -0.763010 44 1 -0.106467 -4.297588 -0.653541 45 1 -1.521314 -3.937600 1.626053 46 1 0.088769 -3.199482 1.491691 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.38145 # 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 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 12 17:15:05 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.861209 -0.071130 0.339346 2 6 0 1.845658 1.711395 0.497692 3 6 0 2.904424 2.475576 0.008955 4 6 0 0.764966 2.326337 1.121770 5 6 0 2.877634 3.853512 0.145237 6 6 0 0.745690 3.707259 1.258609 7 6 0 1.798705 4.467640 0.771342 8 8 0 0.537164 -0.638640 0.863461 9 14 0 -0.968865 -0.985115 -0.184541 10 1 0 -0.340437 0.001741 -1.162176 11 6 0 3.280512 -0.790382 1.208159 12 6 0 2.344843 -0.604267 -1.327865 13 6 0 -2.690728 -0.175367 -0.424172 14 6 0 -3.872321 -0.768397 0.041140 15 6 0 -2.825996 0.942576 -1.250121 16 6 0 -5.122281 -0.285625 -0.323893 17 6 0 -4.071720 1.447437 -1.607890 18 6 0 -5.225733 0.825394 -1.152461 19 1 0 -3.798950 -1.631698 0.689545 20 1 0 -1.931431 1.419457 -1.638763 21 1 0 -6.018745 -0.776637 0.035947 22 1 0 -4.142047 2.316909 -2.250527 23 1 0 -6.199332 1.202551 -1.440994 24 1 0 1.648876 -1.403284 -1.597552 25 1 0 2.234969 0.196420 -2.056821 26 6 0 3.861858 -1.797121 0.204911 27 6 0 3.777305 -1.138173 -1.174754 28 1 0 1.780612 5.544830 0.876991 29 1 0 3.747646 2.000738 -0.481100 30 1 0 -0.055934 1.727279 1.495522 31 1 0 4.882961 -2.067816 0.469782 32 1 0 3.261411 -2.710496 0.212300 33 1 0 4.495837 -0.316542 -1.231089 34 1 0 3.996814 0.008541 1.415712 35 1 0 2.965002 -1.223549 2.157146 36 1 0 3.696074 4.449597 -0.236593 37 1 0 -0.094521 4.187408 1.742777 38 1 0 4.015372 -1.836601 -1.975926 39 8 0 -0.568924 -2.346455 -1.095920 40 8 0 -1.508933 -1.949935 1.132087 41 6 0 -0.867113 -3.557918 -0.427355 42 6 0 -0.922349 -3.220045 1.062401 43 1 0 -1.837986 -3.936005 -0.767537 44 1 0 -0.104002 -4.305347 -0.658007 45 1 0 -1.517863 -3.946194 1.622017 46 1 0 0.091573 -3.206585 1.487215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789611 0.000000 3 C 2.771852 1.394210 0.000000 4 C 2.749870 1.391231 2.416177 0.000000 5 C 4.058770 2.403719 1.384919 2.783747 0.000000 6 C 4.045448 2.402582 2.781872 1.387819 2.409600 7 C 4.559710 2.770194 2.402534 2.403455 1.390413 8 O 1.532925 2.714517 4.004052 2.984913 5.115963 9 Si 3.019793 3.957038 5.197710 3.959587 6.190043 10 H 2.665919 3.233742 4.245059 3.441231 5.186661 11 C 1.812893 2.970262 3.499430 4.006167 4.780990 12 C 1.815965 2.990674 3.403769 4.133420 4.725007 13 C 4.616705 4.998851 6.206515 4.537652 6.896576 14 C 5.783466 6.249247 7.513233 5.678870 8.181368 15 C 5.052118 5.046810 6.064081 4.520583 6.553776 16 C 7.018193 7.294879 8.494881 6.600906 9.019489 17 C 6.426307 6.286375 7.234490 5.622903 7.560170 18 C 7.297534 7.315229 8.376840 6.581294 8.747462 19 H 5.881787 6.563130 7.891015 6.056582 8.657978 20 H 4.529778 4.349261 5.216882 3.964030 5.677534 21 H 7.917290 8.261498 9.497398 7.538315 10.029746 22 H 6.960550 6.616039 7.401567 5.954096 7.574745 23 H 8.352496 8.290916 9.305983 7.505471 9.588276 24 H 2.360359 3.758989 4.382102 4.699584 5.672836 25 H 2.439856 2.995371 3.148039 4.098889 4.316990 26 C 2.645697 4.057150 4.383037 5.237774 5.736019 27 C 2.665052 3.827319 3.901572 5.133326 5.241060 28 H 5.642213 3.852704 3.381829 3.383807 2.144639 29 H 2.919659 2.158543 1.084734 3.401703 2.140559 30 H 2.871665 2.147550 3.396108 1.082792 3.866518 31 H 3.624190 4.848548 4.976884 6.057355 6.260095 32 H 2.990478 4.651766 5.202320 5.694652 6.575560 33 H 3.076972 3.758279 3.444738 5.141999 4.679979 34 H 2.392848 2.893086 3.042785 3.987910 4.201247 35 H 2.418848 3.552550 4.278074 4.302772 5.461864 36 H 4.912780 3.385405 2.140973 3.865848 1.082107 37 H 4.891793 3.383071 3.863959 2.141950 3.390770 38 H 3.621849 4.838876 4.875328 6.122982 6.178282 39 O 3.625278 4.983568 6.044574 5.341572 7.201308 40 O 3.939062 5.006104 6.350141 4.843266 7.341379 41 C 4.493247 5.998375 7.128668 6.299836 8.323479 42 C 4.264584 5.683297 6.942192 5.797664 8.081849 43 H 5.463195 6.860260 8.012600 7.040012 9.151328 44 H 4.773402 6.429463 7.448246 6.921123 8.723665 45 H 5.299009 6.677252 7.962268 6.693743 9.073957 46 H 3.778928 5.314367 6.510325 5.585717 7.707660 6 7 8 9 10 6 C 0.000000 7 C 1.387245 0.000000 8 O 4.368805 5.260614 0.000000 9 Si 5.200072 6.189159 1.867211 0.000000 10 H 4.557492 5.315889 2.298581 1.524656 0.000000 11 C 5.163007 5.480269 2.769079 4.476019 4.399684 12 C 5.276020 5.516264 2.840914 3.526032 2.757794 13 C 5.451193 6.568240 3.505982 1.917792 2.469795 14 C 6.545208 7.753052 4.487383 2.920266 3.809893 15 C 5.166637 6.156318 4.275315 2.881039 2.659118 16 C 7.271899 8.467178 5.793423 4.214210 4.863263 17 C 6.044092 7.017425 5.630373 4.191770 4.026310 18 C 7.055232 8.143077 6.278401 4.726070 4.954253 19 H 7.034347 8.279031 4.451774 3.031744 4.249506 20 H 4.560239 5.386459 4.073187 2.970398 2.183648 21 H 8.207180 9.442234 6.609370 5.058989 5.855302 22 H 6.175523 7.003561 6.350371 5.024016 4.582221 23 H 7.860963 8.917613 7.353970 5.807093 5.987181 24 H 5.923770 6.332603 2.806629 3.004004 2.474068 25 H 5.053317 5.141220 3.479642 3.894356 2.733314 26 C 6.412408 6.620021 3.581809 4.913951 4.771175 27 C 6.212097 6.255181 3.860358 4.850781 4.272629 28 H 2.143213 1.082510 6.307269 7.164262 6.275579 29 H 3.866593 3.384167 4.368220 5.590057 4.601334 30 H 2.149197 3.387285 2.519690 3.318604 3.181475 31 H 7.147779 7.232963 4.591675 5.987007 5.850661 32 H 6.972173 7.346950 3.483980 4.585811 4.713674 33 H 6.037646 5.845737 4.490209 5.604036 4.847225 34 H 4.926968 5.013030 3.562724 5.310945 5.045523 35 H 5.481385 5.972464 2.812496 4.584284 4.842020 36 H 3.389906 2.148550 6.089251 7.162434 6.077298 37 H 1.082088 2.146280 4.946004 5.588741 5.100885 38 H 7.203292 7.225272 4.647059 5.364393 4.797370 39 O 6.627176 7.451458 2.824754 1.686361 2.360216 40 O 6.091238 7.228822 2.445030 1.719320 3.230800 41 C 7.630623 8.541255 3.487175 2.586238 3.672672 42 C 7.128001 8.160230 2.972105 2.559676 3.958190 43 H 8.318661 9.285199 4.378825 3.130975 4.231340 44 H 8.282345 9.090029 4.021281 3.463538 4.342936 45 H 7.989436 9.083825 3.967173 3.511843 4.972349 46 H 6.948480 7.894334 2.679919 2.975605 4.183212 11 12 13 14 15 11 C 0.000000 12 C 2.709526 0.000000 13 C 6.220809 5.133965 0.000000 14 C 7.247444 6.368222 1.401557 0.000000 15 C 6.807035 5.397809 1.396526 2.385284 0.000000 16 C 8.556220 7.541050 2.436116 1.388783 2.763928 17 C 8.184942 6.742417 2.437585 2.769293 1.390939 18 C 8.974378 7.706382 2.821024 2.407608 2.404580 19 H 7.148115 6.547652 2.142293 1.082174 3.366872 20 H 6.336617 4.741164 2.143648 3.372808 1.085682 21 H 9.372858 8.475807 3.413053 2.146447 3.847507 22 H 8.758547 7.173864 3.413698 3.852740 2.149789 23 H 10.042770 8.733860 3.904213 3.390625 3.388718 24 H 3.303014 1.093403 4.660126 5.794136 5.064410 25 H 3.567497 1.088370 5.202524 6.529265 5.178888 26 C 1.535576 2.464475 6.779544 7.804013 7.372276 27 C 2.458869 1.536374 6.582235 7.754477 6.923784 28 H 6.518764 6.556763 7.376081 8.515347 6.850269 29 H 3.295779 3.077485 6.796421 8.124330 6.702527 30 H 4.189638 4.378511 3.774577 4.786275 3.978386 31 H 2.178275 3.437376 7.857562 8.861557 8.452724 32 H 2.163086 2.765576 6.500765 7.395348 7.248457 33 H 2.766129 2.172308 7.233102 8.476368 7.429332 34 H 1.092906 3.260637 6.938460 8.025981 7.384432 35 H 1.089842 3.593523 6.304695 7.171724 7.059548 36 H 5.451365 5.343991 7.887758 9.197021 7.474211 37 H 6.037802 6.191888 5.519943 6.459670 5.191082 38 H 3.431180 2.174695 7.080919 8.211292 7.419901 39 O 4.748506 3.402802 3.109167 3.833485 3.991976 40 O 4.928401 4.765898 2.639636 2.858636 3.971925 41 C 5.247567 4.455517 3.842816 4.127008 4.976807 42 C 4.856805 4.819773 3.821928 3.969369 5.128259 43 H 6.324345 5.376849 3.871365 3.850483 5.000960 44 H 5.224222 4.488156 4.878787 5.215271 5.941426 45 H 5.758023 5.898371 4.447656 4.259230 5.818974 46 H 4.010642 4.446792 4.536836 4.873228 5.763745 16 17 18 19 20 16 C 0.000000 17 C 2.399131 0.000000 18 C 1.389816 1.387840 0.000000 19 H 2.142469 3.851452 3.386148 0.000000 20 H 3.849378 2.140694 3.382577 4.268277 0.000000 21 H 1.083617 3.382250 2.146552 2.466944 4.932912 22 H 3.383188 1.083471 2.145866 4.934900 2.463026 23 H 2.150027 2.148152 1.083232 4.281821 4.277983 24 H 6.979967 6.391552 7.240536 5.912850 4.559404 25 H 7.573938 6.445223 7.541588 6.876970 4.362279 26 C 9.125733 8.760997 9.555331 7.677904 6.878060 27 C 8.980725 8.275275 9.214705 7.817852 6.272674 28 H 9.115166 7.563931 8.687959 9.092260 6.093192 29 H 9.161210 7.919487 9.074893 8.456719 5.824945 30 H 5.747167 5.082914 5.878098 5.093377 3.665514 31 H 10.193674 9.841750 10.638986 8.695635 7.939961 32 H 8.743786 8.624170 9.294983 7.158230 6.888292 33 H 9.660857 8.755377 9.788724 8.615217 6.670057 34 H 9.288200 8.735779 9.608233 7.999477 6.816495 35 H 8.511134 8.415766 9.068617 6.933360 6.735686 36 H 10.009662 8.439907 9.673278 9.696146 6.543443 37 H 7.039710 5.878139 6.783427 6.978114 4.740317 38 H 9.414427 8.736212 9.652063 8.258955 6.788229 39 O 5.057282 5.188960 5.634686 3.759233 4.041435 40 O 4.236283 5.061372 5.170708 2.353996 4.382798 41 C 5.368898 6.059435 6.223887 3.681502 5.232069 42 C 5.307736 6.231724 6.307956 3.307069 5.462556 43 H 4.930384 5.888736 5.856272 3.358318 5.426669 44 H 6.438394 7.052630 7.266437 4.755727 6.088904 45 H 5.493466 6.785701 6.649367 3.380792 6.292372 46 H 6.244709 6.969405 7.176245 4.272320 5.938396 21 22 23 24 25 21 H 0.000000 22 H 4.280185 0.000000 23 H 2.476116 2.475794 0.000000 24 H 7.864695 6.913827 8.270989 0.000000 25 H 8.570316 6.723119 8.516394 1.764508 0.000000 26 C 9.934599 9.328286 10.627068 2.881192 3.425844 27 C 9.877201 8.706952 10.251007 2.186150 2.222157 28 H 10.074635 7.434967 9.375923 7.376789 6.117122 29 H 10.166786 8.091853 10.025012 4.151947 2.833134 30 H 6.629862 5.574663 6.829334 4.719525 4.495654 31 H 10.986472 10.395993 11.711685 3.895482 4.303760 32 H 9.481151 9.281784 10.370678 2.754022 3.827879 33 H 10.600637 9.087758 10.804551 3.069281 2.460993 34 H 10.140596 9.220138 10.655882 4.072570 3.898446 35 H 9.241587 9.081441 10.139900 3.982744 4.506304 36 H 11.034741 8.369016 10.483937 6.348185 4.851553 37 H 7.915267 5.985625 7.504297 6.741889 5.982595 38 H 10.288569 9.158085 10.670649 2.435412 2.703619 39 O 5.783252 5.987260 6.664533 2.461675 3.905299 40 O 4.787125 6.048250 6.209570 4.209693 5.365890 41 C 5.872776 6.968697 7.219563 3.513120 5.135477 42 C 5.744311 7.211090 7.326178 4.121550 5.600932 43 H 5.301504 6.826924 6.773451 4.388828 5.943749 44 H 6.922251 7.918093 8.252457 3.518138 5.262449 45 H 5.728844 7.817250 7.603141 5.182688 6.691700 46 H 6.734005 7.899572 8.221336 3.897804 5.360483 26 27 28 29 30 26 C 0.000000 27 C 1.531286 0.000000 28 H 7.660778 7.270418 0.000000 29 H 3.861009 3.214778 4.274836 0.000000 30 H 5.425511 5.480412 4.281259 4.295234 0.000000 31 H 1.089075 2.188883 8.230600 4.329694 6.312494 32 H 1.093090 2.159228 8.413382 4.786748 5.687292 33 H 2.157810 1.092950 6.795008 2.547952 5.685968 34 H 2.178225 2.841417 5.987677 2.762034 4.402863 35 H 2.223636 3.430551 6.989459 4.238973 4.274481 36 H 6.264495 5.666562 2.471558 2.461576 4.948617 37 H 7.337067 7.201724 2.471498 4.948676 2.472824 38 H 2.186590 1.089199 8.223066 4.126906 6.428665 39 O 4.650350 4.511747 8.466704 6.157017 4.855311 40 O 5.452376 5.824498 8.188876 6.770658 3.970541 41 C 5.085600 5.290027 9.569315 7.224786 5.682321 42 C 5.064448 5.605872 9.174062 7.172714 5.041258 43 H 6.165119 6.286905 10.280319 8.156362 6.353733 44 H 4.771150 5.036125 10.145638 7.391427 6.405667 45 H 5.963900 6.614054 10.075443 8.216732 5.860165 46 H 4.224446 4.994900 8.933784 6.660131 4.936076 31 32 33 34 35 31 H 0.000000 32 H 1.763168 0.000000 33 H 2.471799 3.055847 0.000000 34 H 2.447712 3.063034 2.712980 0.000000 35 H 2.690455 2.466028 3.827043 1.769860 0.000000 36 H 6.662157 7.187307 4.934037 4.748004 6.200729 37 H 8.094669 7.822130 7.085254 5.857382 6.229834 38 H 2.605314 2.473961 1.759605 3.861101 4.308294 39 O 5.679094 4.063918 5.458078 5.718415 4.932747 40 O 6.427196 4.917382 6.656563 5.850583 4.646986 41 C 6.007380 4.262862 6.317732 6.306688 5.178226 42 C 5.948147 4.299553 6.561034 5.894638 4.505104 43 H 7.084646 5.335335 7.309768 7.373663 6.243387 44 H 5.581062 3.824524 6.115350 6.302906 5.180864 45 H 6.769527 5.133781 7.581502 6.789268 5.272119 46 H 5.028853 3.452446 5.927822 5.058958 3.554973 36 37 38 39 40 36 H 0.000000 37 H 4.284303 0.000000 38 H 6.530201 8.185881 0.000000 39 O 8.069385 7.139651 4.695756 0.000000 40 O 8.361782 6.327755 6.339600 2.450482 0.000000 41 C 9.218425 8.080622 5.403671 1.415464 2.330108 42 C 9.046581 7.484556 5.960406 2.355084 1.400756 43 H 10.061115 8.679354 6.334784 2.060345 2.767909 44 H 9.553387 8.825573 4.980046 2.060383 3.275093 45 H 10.056286 8.258085 6.929088 3.293453 2.055520 46 H 8.636033 7.400749 5.409843 2.801547 2.065649 41 42 43 44 45 41 C 0.000000 42 C 1.528589 0.000000 43 H 1.096023 2.167870 0.000000 44 H 1.092789 2.192573 1.776263 0.000000 45 H 2.184985 1.093206 2.410923 2.706751 0.000000 46 H 2.169813 1.099402 3.056003 2.418161 1.776366 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3021179 0.1767917 0.1254606 Leave Link 202 at Mon Mar 12 17:15:06 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2332.3555327110 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035603961 Hartrees. Nuclear repulsion after empirical dispersion term = 2332.3519723149 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3709 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.49D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 247 GePol: Fraction of low-weight points (<1% of avg) = 6.66% GePol: Cavity surface area = 401.772 Ang**2 GePol: Cavity volume = 506.094 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085224251 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2332.3434498899 Hartrees. Leave Link 301 at Mon Mar 12 17:15:06 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= 61075 NPrTT= 188181 LenC2= 52003 LenP2D= 110974. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 17:15:10 2018, MaxMem= 3087007744 cpu: 40.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 17:15:10 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000021 -0.000069 0.000218 Rot= 1.000000 -0.000007 0.000031 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= -1555.74900093398 Leave Link 401 at Mon Mar 12 17:15:20 2018, MaxMem= 3087007744 cpu: 117.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2985. Iteration 1 A*A^-1 deviation from orthogonality is 9.25D-15 for 3113 2511. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-09 for 2494 1864. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 1915. Iteration 2 A*A^-1 deviation from orthogonality is 9.37D-15 for 1870 342. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 1845. Iteration 2 A^-1*A deviation from orthogonality is 1.04D-15 for 2540 465. E= -1556.36996296220 DIIS: error= 2.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36996296220 IErMin= 1 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-05 BMatP= 7.01D-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= 0.694 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=1.66D-03 OVMax= 1.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -1556.37004417135 Delta-E= -0.000081209148 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37004417135 IErMin= 2 ErrMin= 4.30D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 7.01D-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= 0.275 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=1.66D-04 DE=-8.12D-05 OVMax= 4.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 1.09D+00 E= -1556.37004804546 Delta-E= -0.000003874111 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37004804546 IErMin= 3 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-07 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.413D+00 0.633D+00 Coeff: -0.458D-01 0.413D+00 0.633D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=8.31D-05 DE=-3.87D-06 OVMax= 2.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.10D+00 8.75D-01 E= -1556.37004870825 Delta-E= -0.000000662790 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37004870825 IErMin= 4 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 7.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02-0.725D-01 0.285D+00 0.790D+00 Coeff: -0.205D-02-0.725D-01 0.285D+00 0.790D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=2.49D-05 DE=-6.63D-07 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.82D-07 CP: 1.00D+00 1.10D+00 9.82D-01 9.15D-01 E= -1556.37004886943 Delta-E= -0.000000161186 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37004886943 IErMin= 5 ErrMin= 2.50D-06 ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.537D-01 0.769D-01 0.311D+00 0.664D+00 Coeff: 0.180D-02-0.537D-01 0.769D-01 0.311D+00 0.664D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.00D-05 DE=-1.61D-07 OVMax= 2.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.10D+00 1.00D+00 9.40D-01 9.48D-01 E= -1556.37004887830 Delta-E= -0.000000008868 Rises=F Damp=F DIIS: error= 7.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37004887830 IErMin= 6 ErrMin= 7.34D-07 ErrMax= 7.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-10 BMatP= 8.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-03-0.132D-01-0.161D-02 0.310D-01 0.247D+00 0.736D+00 Coeff: 0.941D-03-0.132D-01-0.161D-02 0.310D-01 0.247D+00 0.736D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=2.26D-06 DE=-8.87D-09 OVMax= 7.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.10D+00 1.01D+00 9.46D-01 9.99D-01 CP: 9.22D-01 E= -1556.37004887943 Delta-E= -0.000000001126 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37004887943 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-11 BMatP= 8.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03 0.105D-02-0.850D-02-0.211D-01 0.180D-01 0.251D+00 Coeff-Com: 0.759D+00 Coeff: 0.144D-03 0.105D-02-0.850D-02-0.211D-01 0.180D-01 0.251D+00 Coeff: 0.759D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.36D-06 DE=-1.13D-09 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.10D+00 1.01D+00 9.47D-01 1.02D+00 CP: 9.89D-01 9.89D-01 E= -1556.37004887924 Delta-E= 0.000000000182 Rises=F Damp=F DIIS: error= 7.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37004887943 IErMin= 8 ErrMin= 7.41D-08 ErrMax= 7.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 7.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-04 0.226D-02-0.408D-02-0.147D-01-0.230D-01 0.314D-01 Coeff-Com: 0.373D+00 0.635D+00 Coeff: -0.459D-04 0.226D-02-0.408D-02-0.147D-01-0.230D-01 0.314D-01 Coeff: 0.373D+00 0.635D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=4.64D-07 DE= 1.82D-10 OVMax= 7.94D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37004888 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0037 KE= 1.550693226944D+03 PE=-8.322974357044D+03 EE= 2.883567631331D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 17:35:03 2018, MaxMem= 3087007744 cpu: 14121.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 17:35:03 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.51273134D+02 Leave Link 801 at Mon Mar 12 17:35:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 17:35:03 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 Mon Mar 12 17:35:03 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 17:35:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 17:35:04 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= 61075 NPrTT= 188181 LenC2= 52003 LenP2D= 110974. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 302 Leave Link 701 at Mon Mar 12 17:35:30 2018, MaxMem= 3087007744 cpu: 310.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 17:35:30 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 Mon Mar 12 17:41:14 2018, MaxMem= 3087007744 cpu: 4132.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.18652864D+00 1.21779884D+00 3.27106568D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000614822 0.000476671 -0.000101711 2 6 -0.000124626 0.000234140 -0.000183713 3 6 -0.000079132 0.000122158 -0.000003671 4 6 -0.000223961 0.000275518 -0.000271434 5 6 0.000108662 0.000098319 0.000054487 6 6 -0.000046690 0.000285409 -0.000197351 7 6 0.000090293 0.000191398 0.000001804 8 8 -0.001050072 0.000035221 -0.000209987 9 14 0.000706409 -0.000907355 0.000384869 10 1 0.000256299 0.000363379 -0.000833913 11 6 -0.000452794 0.000109717 0.000706605 12 6 -0.000033731 0.000064906 0.000033325 13 6 0.000111993 -0.000152368 0.000262933 14 6 0.000161820 0.000217117 0.000283941 15 6 0.000362328 -0.000076783 0.000034692 16 6 0.000222335 0.000387074 0.000446566 17 6 0.000339143 0.000155651 0.000192089 18 6 0.000356749 0.000363822 0.000370325 19 1 -0.000026905 0.000022142 -0.000028362 20 1 0.000002798 -0.000016552 -0.000016817 21 1 -0.000034756 0.000044556 0.000019756 22 1 -0.000005593 0.000021938 0.000004705 23 1 -0.000004862 0.000045494 0.000031186 24 1 -0.000001279 0.000005111 0.000018512 25 1 0.000025932 -0.000006709 0.000022991 26 6 -0.000452709 -0.000114642 0.000347360 27 6 -0.000105413 -0.000085033 0.000332889 28 1 -0.000004052 -0.000024237 -0.000006355 29 1 -0.000003562 0.000011785 0.000006256 30 1 0.000032567 0.000020055 -0.000020773 31 1 -0.000086990 -0.000002043 -0.000037407 32 1 0.000028713 0.000048096 0.000006068 33 1 -0.000045277 -0.000056122 0.000002803 34 1 -0.000246031 -0.000257788 -0.000079979 35 1 0.000227478 0.000256759 -0.000463340 36 1 -0.000021172 -0.000013417 0.000011990 37 1 0.000004244 0.000003849 -0.000017492 38 1 -0.000009147 0.000013011 0.000055099 39 8 0.000171082 -0.000655239 -0.000257970 40 8 0.000083856 -0.000639922 -0.000328470 41 6 0.000151746 -0.000422802 -0.000310982 42 6 0.000177558 -0.000463410 -0.000249040 43 1 0.000050068 -0.000015822 0.000006317 44 1 0.000005945 0.000030020 -0.000000360 45 1 0.000008713 0.000004999 -0.000011002 46 1 -0.000013155 0.000001928 -0.000007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050072 RMS 0.000260514 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 17:41:15 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 500 Point Number: 21 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.861209 -0.071130 0.339346 2 6 1.845658 1.711395 0.497692 3 6 2.904424 2.475576 0.008955 4 6 0.764966 2.326337 1.121770 5 6 2.877634 3.853512 0.145237 6 6 0.745690 3.707259 1.258609 7 6 1.798705 4.467640 0.771342 8 8 0.537164 -0.638640 0.863461 9 14 -0.968865 -0.985115 -0.184541 10 1 -0.340437 0.001741 -1.162176 11 6 3.280512 -0.790382 1.208159 12 6 2.344843 -0.604267 -1.327865 13 6 -2.690728 -0.175367 -0.424172 14 6 -3.872321 -0.768397 0.041140 15 6 -2.825996 0.942576 -1.250121 16 6 -5.122281 -0.285625 -0.323893 17 6 -4.071720 1.447437 -1.607890 18 6 -5.225733 0.825394 -1.152461 19 1 -3.798950 -1.631698 0.689545 20 1 -1.931431 1.419457 -1.638763 21 1 -6.018745 -0.776637 0.035947 22 1 -4.142047 2.316909 -2.250527 23 1 -6.199332 1.202551 -1.440994 24 1 1.648876 -1.403284 -1.597552 25 1 2.234969 0.196420 -2.056821 26 6 3.861858 -1.797121 0.204911 27 6 3.777305 -1.138173 -1.174754 28 1 1.780612 5.544830 0.876991 29 1 3.747646 2.000738 -0.481100 30 1 -0.055934 1.727279 1.495522 31 1 4.882961 -2.067816 0.469782 32 1 3.261411 -2.710496 0.212300 33 1 4.495837 -0.316542 -1.231089 34 1 3.996814 0.008541 1.415712 35 1 2.965002 -1.223549 2.157146 36 1 3.696074 4.449597 -0.236593 37 1 -0.094521 4.187408 1.742777 38 1 4.015372 -1.836601 -1.975926 39 8 -0.568924 -2.346455 -1.095920 40 8 -1.508933 -1.949935 1.132087 41 6 -0.867113 -3.557918 -0.427355 42 6 -0.922349 -3.220045 1.062401 43 1 -1.837986 -3.936005 -0.767537 44 1 -0.104002 -4.305347 -0.658007 45 1 -1.517863 -3.946194 1.622017 46 1 0.091573 -3.206585 1.487215 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26778 NET REACTION COORDINATE UP TO THIS POINT = 5.64923 # 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 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 12 17:41:15 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 1.856024 -0.068660 0.338241 2 6 0 1.842733 1.714079 0.495805 3 6 0 2.903495 2.476951 0.009070 4 6 0 0.761775 2.330509 1.117907 5 6 0 2.878615 3.854806 0.146172 6 6 0 0.744494 3.711356 1.255546 7 6 0 1.799675 4.470298 0.770943 8 8 0 0.526719 -0.634207 0.857241 9 14 0 -0.962841 -0.989442 -0.186403 10 1 0 -0.338678 -0.011351 -1.189135 11 6 0 3.272744 -0.788631 1.210758 12 6 0 2.343957 -0.603659 -1.326964 13 6 0 -2.686154 -0.175560 -0.420701 14 6 0 -3.869226 -0.765068 0.046155 15 6 0 -2.820864 0.941125 -1.248974 16 6 0 -5.118674 -0.279179 -0.317180 17 6 0 -4.065878 1.449484 -1.604732 18 6 0 -5.220802 0.831636 -1.146114 19 1 0 -3.797868 -1.628356 0.694622 20 1 0 -1.925976 1.414411 -1.641321 21 1 0 -6.016082 -0.766625 0.045358 22 1 0 -4.134898 2.318751 -2.247853 23 1 0 -6.193827 1.212421 -1.431627 24 1 0 1.647311 -1.401558 -1.598098 25 1 0 2.237443 0.196963 -2.056377 26 6 0 3.854492 -1.798035 0.210289 27 6 0 3.774859 -1.140109 -1.169871 28 1 0 1.782992 5.547373 0.877090 29 1 0 3.746874 2.001353 -0.479920 30 1 0 -0.060797 1.732773 1.489853 31 1 0 4.874224 -2.070592 0.477702 32 1 0 3.252308 -2.710035 0.217260 33 1 0 4.495160 -0.320261 -1.225540 34 1 0 3.988160 0.010511 1.413391 35 1 0 2.960818 -1.216883 2.160615 36 1 0 3.698474 4.449784 -0.234134 37 1 0 -0.096020 4.192507 1.738121 38 1 0 4.013069 -1.839919 -1.969577 39 8 0 -0.566743 -2.353338 -1.098368 40 8 0 -1.507590 -1.957844 1.127967 41 6 0 -0.863602 -3.564959 -0.431004 42 6 0 -0.920043 -3.227174 1.058681 43 1 0 -1.833322 -3.944886 -0.771805 44 1 0 -0.099009 -4.310966 -0.661026 45 1 0 -1.514552 -3.953985 1.618485 46 1 0 0.093959 -3.212874 1.483655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789738 0.000000 3 C 2.772306 1.394310 0.000000 4 C 2.749777 1.391210 2.416180 0.000000 5 C 4.059085 2.403748 1.384883 2.783659 0.000000 6 C 4.045425 2.402592 2.781860 1.387797 2.409515 7 C 4.559884 2.770252 2.402561 2.403397 1.390425 8 O 1.535010 2.716059 4.005965 2.985421 5.117447 9 Si 3.011492 3.955462 5.196406 3.962019 6.191456 10 H 2.674487 3.251875 4.258993 3.466663 5.203959 11 C 1.812937 2.969790 3.499204 4.005325 4.780187 12 C 1.815822 2.990923 3.404148 4.134009 4.725875 13 C 4.606386 4.992147 6.201990 4.531656 6.894334 14 C 5.774840 6.242982 7.508782 5.672514 8.178423 15 C 5.041051 5.038934 6.058855 4.513072 6.551338 16 C 7.008588 7.286646 8.488691 6.591633 9.014497 17 C 6.414735 6.276460 7.227184 5.612058 7.554947 18 C 7.286653 7.305350 8.369331 6.569904 8.741288 19 H 5.875896 6.559557 7.888713 6.053274 8.656864 20 H 4.519036 4.342842 5.213115 3.959367 5.677566 21 H 7.908412 8.253349 9.491098 7.528742 10.024142 22 H 6.948292 6.604950 7.393085 5.941876 7.568368 23 H 8.341085 8.279671 9.297091 7.492039 9.580232 24 H 2.359998 3.758966 4.382216 4.699914 5.673443 25 H 2.439310 2.995175 3.147704 4.099475 4.317655 26 C 2.645937 4.057541 4.384106 5.237704 5.736816 27 C 2.665396 3.828052 3.902857 5.133984 5.242556 28 H 5.642297 3.852672 3.381786 3.383650 2.144624 29 H 2.920557 2.158777 1.084708 3.401795 2.140363 30 H 2.871511 2.147535 3.396107 1.082708 3.866348 31 H 3.624461 4.849124 4.978306 6.057375 6.261206 32 H 2.990169 4.651589 5.202868 5.693945 6.575853 33 H 3.077946 3.759912 3.447035 5.143587 4.682520 34 H 2.389189 2.889112 3.038411 3.984879 4.197087 35 H 2.420750 3.551372 4.275142 4.301978 5.457725 36 H 4.913102 3.385361 2.140844 3.865688 1.082035 37 H 4.891593 3.383003 3.863915 2.141848 3.390692 38 H 3.621633 4.839357 4.876635 6.123393 6.180071 39 O 3.626761 4.989072 6.049847 5.349323 7.208357 40 O 3.937840 5.010720 6.354290 4.851813 7.347763 41 C 4.495799 6.004288 7.133678 6.308528 8.330080 42 C 4.266356 5.689090 6.946810 5.806881 8.088073 43 H 5.465217 6.866157 8.017929 7.048839 9.158615 44 H 4.776803 6.435044 7.452508 6.929267 8.729126 45 H 5.300524 6.682718 7.966573 6.702769 9.079914 46 H 3.781921 5.320613 6.514752 5.595431 7.713317 6 7 8 9 10 6 C 0.000000 7 C 1.387170 0.000000 8 O 4.369209 5.261543 0.000000 9 Si 5.204969 6.193283 1.853152 0.000000 10 H 4.583478 5.338505 2.307492 1.533530 0.000000 11 C 5.161777 5.479024 2.772990 4.464590 4.405227 12 C 5.277025 5.517471 2.841485 3.519178 2.750701 13 C 5.448602 6.567090 3.487986 1.920184 2.475499 14 C 6.541208 7.750536 4.472059 2.924295 3.815599 15 C 5.163195 6.155039 4.257244 2.882429 2.659330 16 C 7.264611 8.461979 5.777177 4.218119 4.866251 17 C 6.036301 7.012407 5.612043 4.193907 4.024770 18 C 7.045957 8.136465 6.260681 4.729441 4.954555 19 H 7.032795 8.278399 4.440364 3.036741 4.257845 20 H 4.560615 5.388686 4.056521 2.970341 2.181005 21 H 8.198918 9.435989 6.594311 5.063458 5.858953 22 H 6.166168 6.997245 6.331844 5.025502 4.578378 23 H 7.848941 8.908487 7.335850 5.810508 5.986584 24 H 5.924547 6.333583 2.805930 2.995933 2.458471 25 H 5.054571 5.142642 3.479453 3.891809 2.726152 26 C 6.412334 6.620317 3.584287 4.900804 4.767946 27 C 6.213089 6.256578 3.862063 4.841044 4.265636 28 H 2.143051 1.082421 6.307974 7.169418 6.298427 29 H 3.866553 3.384070 4.370763 5.586807 4.609305 30 H 2.148996 3.387068 2.519517 3.321742 3.208764 31 H 7.147771 7.233400 4.594350 5.973378 5.847493 32 H 6.971473 7.346693 3.485323 4.570652 4.707019 33 H 6.039637 5.848165 4.492779 5.596193 4.843835 34 H 4.923671 5.009182 3.564624 5.298269 5.049273 35 H 5.478939 5.968540 2.821902 4.577698 4.853948 36 H 3.389753 2.148497 6.090820 7.163471 6.091990 37 H 1.082057 2.146220 4.945798 5.595334 5.128365 38 H 7.204281 7.226922 4.647503 5.353756 4.784398 39 O 6.636321 7.460312 2.824089 1.687835 2.354815 40 O 6.101474 7.237850 2.442074 1.721082 3.244096 41 C 7.640365 8.550034 3.490255 2.589009 3.671299 42 C 7.138112 8.168888 2.976102 2.561154 3.966382 43 H 8.329065 9.294840 4.379975 3.136094 4.228573 44 H 8.291103 9.097589 4.026814 3.464678 4.338552 45 H 7.999529 9.092358 3.970794 3.514331 4.980942 46 H 6.958461 7.902440 2.688717 2.974823 4.192939 11 12 13 14 15 11 C 0.000000 12 C 2.708670 0.000000 13 C 6.208541 5.128995 0.000000 14 C 7.236338 6.365151 1.401832 0.000000 15 C 6.795175 5.391458 1.396842 2.384852 0.000000 16 C 8.544591 7.537627 2.436926 1.388965 2.763569 17 C 8.172608 6.736359 2.438511 2.769177 1.391061 18 C 8.962167 7.701841 2.822253 2.407848 2.404635 19 H 7.138984 6.546665 2.142538 1.082066 3.366651 20 H 6.325697 4.733260 2.143780 3.372525 1.085708 21 H 9.361674 8.473492 3.413941 2.146857 3.847223 22 H 8.745913 7.166874 3.414518 3.852662 2.149953 23 H 10.030074 8.729425 3.905411 3.390882 3.388782 24 H 3.302633 1.093377 4.654917 5.791447 5.057138 25 H 3.566149 1.088294 5.201540 6.529744 5.176114 26 C 1.535663 2.464020 6.768354 7.794214 7.361578 27 C 2.458261 1.536209 6.575431 7.749284 6.916745 28 H 6.517334 6.558027 7.376278 8.513808 6.850778 29 H 3.296544 3.077620 6.791634 8.120025 6.697067 30 H 4.189018 4.379065 3.766225 4.777824 3.968104 31 H 2.178424 3.436708 7.845864 8.850906 8.441933 32 H 2.163157 2.765240 6.488134 7.384336 7.236314 33 H 2.765722 2.172159 7.227722 8.472190 7.424005 34 H 1.091563 3.254252 6.924232 8.013075 7.370010 35 H 1.087624 3.594408 6.295700 7.164117 7.050542 36 H 5.450684 5.344743 7.886196 9.194744 7.472774 37 H 6.036424 6.192853 5.518090 6.455802 5.188352 38 H 3.430425 2.174219 7.074511 8.206647 7.413240 39 O 4.745738 3.403793 3.113495 3.839131 3.994650 40 O 4.921942 4.763918 2.638924 2.858383 3.972224 41 C 5.245259 4.456510 3.848354 4.135316 4.980436 42 C 4.852740 4.819526 3.823620 3.973015 5.129631 43 H 6.321741 5.377886 3.880518 3.863315 5.007598 44 H 5.222943 4.489508 4.883918 5.223794 5.944631 45 H 5.753600 5.898173 4.450553 4.264492 5.821587 46 H 4.007006 4.446355 4.536615 4.874935 5.763607 16 17 18 19 20 16 C 0.000000 17 C 2.398842 0.000000 18 C 1.389774 1.387774 0.000000 19 H 2.142091 3.851228 3.385944 0.000000 20 H 3.849015 2.140502 3.382416 4.268377 0.000000 21 H 1.083687 3.381898 2.146279 2.466698 4.932623 22 H 3.382980 1.083510 2.145816 4.934715 2.462732 23 H 2.150074 2.148100 1.083186 4.281539 4.277771 24 H 6.977037 6.385061 7.236188 5.912527 4.549717 25 H 7.573901 6.442410 7.540346 6.879300 4.357581 26 C 9.116077 8.750596 9.545468 7.669549 6.867465 27 C 8.975701 8.268751 9.209249 7.814148 6.264771 28 H 9.110871 7.560517 8.682434 9.092325 6.097558 29 H 9.155613 7.912575 9.068145 8.454434 5.820187 30 H 5.735455 5.069258 5.863960 5.088741 3.658483 31 H 10.183272 9.831220 10.628700 8.686070 7.929579 32 H 8.733157 8.612613 9.284170 7.148628 6.876046 33 H 9.656739 8.750265 9.784329 8.612342 6.664304 34 H 9.274332 8.720507 9.593243 7.989040 6.802883 35 H 8.502761 8.406058 9.059238 6.928079 6.727494 36 H 10.005603 8.435964 9.668308 9.695438 6.544318 37 H 7.031877 5.870146 6.773305 6.976748 4.742066 38 H 9.410370 8.730560 9.647781 8.255511 6.780168 39 O 5.062852 5.192475 5.639734 3.765711 4.042059 40 O 4.236307 5.061854 5.171130 2.354086 4.383618 41 C 5.377262 6.064391 6.231101 3.691528 5.233319 42 C 5.311513 6.233873 6.311227 3.312195 5.463170 43 H 4.943444 5.897228 5.867733 3.372856 5.430166 44 H 6.447525 7.057578 7.274231 4.766103 6.089230 45 H 5.499154 6.789394 6.654432 3.387566 6.294067 46 H 6.246689 6.969933 7.177774 4.275464 5.937793 21 22 23 24 25 21 H 0.000000 22 H 4.279862 0.000000 23 H 2.475824 2.475758 0.000000 24 H 7.863312 6.906289 8.267046 0.000000 25 H 8.571258 6.719032 8.515150 1.764524 0.000000 26 C 9.925686 9.317765 10.617318 2.880817 3.425294 27 C 9.873135 8.700001 10.245858 2.185909 2.222004 28 H 10.068958 7.430390 9.367584 7.377846 6.118713 29 H 10.161344 8.083852 10.017270 4.151902 2.831858 30 H 6.618080 5.559867 6.813213 4.719863 4.496262 31 H 10.976613 10.385532 11.701516 3.894807 4.303020 32 H 9.471507 9.270183 10.360211 2.753843 3.827534 33 H 10.597199 9.082258 10.800279 3.068916 2.460710 34 H 10.127207 9.204171 10.640093 4.067258 3.890896 35 H 9.233731 9.071080 10.129820 3.985892 4.506135 36 H 11.030033 8.364095 10.477219 6.348691 4.851976 37 H 7.906047 5.975909 7.490759 6.742635 5.983948 38 H 10.285709 9.152123 10.667095 2.434537 2.703567 39 O 5.789738 5.990114 6.670066 2.461229 3.909638 40 O 4.787227 6.048816 6.209905 4.206458 5.367357 41 C 5.882656 6.972830 7.227441 3.513843 5.139103 42 C 5.748977 7.212888 7.329696 4.121002 5.603394 43 H 5.316444 6.834408 6.785808 4.389314 5.947787 44 H 6.933475 7.922094 8.261261 3.520282 5.265685 45 H 5.735657 7.820614 7.608584 5.182535 6.694210 46 H 6.736872 7.899764 8.223039 3.897559 5.362214 26 27 28 29 30 26 C 0.000000 27 C 1.531029 0.000000 28 H 7.660989 7.271863 0.000000 29 H 3.863071 3.216457 4.274642 0.000000 30 H 5.425253 5.480861 4.280912 4.295404 0.000000 31 H 1.088876 2.188355 8.230954 4.332285 6.312247 32 H 1.092895 2.159134 8.413029 4.788302 5.686361 33 H 2.157748 1.092741 6.797502 2.550642 5.687271 34 H 2.176272 2.835960 5.983914 2.757951 4.400692 35 H 2.222647 3.429387 6.984974 4.236431 4.275576 36 H 6.265548 5.668187 2.471556 2.461213 4.948373 37 H 7.336715 7.202562 2.471380 4.948605 2.472482 38 H 2.186028 1.089040 8.224892 4.128597 6.428699 39 O 4.644164 4.508497 8.476138 6.160608 4.863247 40 O 5.442389 5.818335 8.198729 6.772734 3.980556 41 C 5.078749 5.285938 9.578630 7.227912 5.692113 42 C 5.055531 5.600392 9.183248 7.175298 5.052256 43 H 6.158304 6.283067 10.290751 8.159751 6.363392 44 H 4.764891 5.031909 10.153550 7.393847 6.415179 45 H 5.954643 6.608381 10.084605 8.218999 5.871045 46 H 4.214835 4.988645 8.942185 6.662400 4.948072 31 32 33 34 35 31 H 0.000000 32 H 1.762762 0.000000 33 H 2.471514 3.055712 0.000000 34 H 2.447777 3.061631 2.707474 0.000000 35 H 2.687404 2.468015 3.824157 1.766429 0.000000 36 H 6.663663 7.187895 4.936692 4.743986 6.195972 37 H 8.094342 7.821087 7.087121 5.854491 6.227700 38 H 2.604606 2.473482 1.759364 3.856058 4.307423 39 O 5.671690 4.055029 5.456412 5.713481 4.935199 40 O 6.415849 4.904264 6.652344 5.844584 4.645649 41 C 5.998461 4.253453 6.314719 6.302808 5.182291 42 C 5.937066 4.287649 6.556846 5.890576 4.507396 43 H 7.075692 5.326043 7.307083 7.369526 6.246989 44 H 5.572166 3.816503 6.111529 6.299471 5.186285 45 H 6.757590 5.121894 7.576877 6.785215 5.273952 46 H 5.016740 3.439734 5.922627 5.055685 3.558249 36 37 38 39 40 36 H 0.000000 37 H 4.284176 0.000000 38 H 6.532312 8.186684 0.000000 39 O 8.075979 7.149498 4.690126 0.000000 40 O 8.367564 6.339687 6.331380 2.449118 0.000000 41 C 9.224283 8.091512 5.396748 1.414753 2.329792 42 C 9.051948 7.496154 5.952346 2.353991 1.400433 43 H 10.067787 8.691094 6.328178 2.060071 2.768316 44 H 9.557921 8.835438 4.972682 2.059697 3.274413 45 H 10.061370 8.269938 6.920843 3.292675 2.055537 46 H 8.640582 7.412186 5.400855 2.800388 2.065569 41 42 43 44 45 41 C 0.000000 42 C 1.528544 0.000000 43 H 1.095831 2.167917 0.000000 44 H 1.092721 2.192280 1.775986 0.000000 45 H 2.185288 1.093195 2.411469 2.706912 0.000000 46 H 2.169518 1.099550 3.055709 2.417168 1.776157 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3016574 0.1771960 0.1255351 Leave Link 202 at Mon Mar 12 17:41:16 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2332.7721822667 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035614015 Hartrees. Nuclear repulsion after empirical dispersion term = 2332.7686208652 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3716 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-09 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 262 GePol: Fraction of low-weight points (<1% of avg) = 7.05% GePol: Cavity surface area = 401.748 Ang**2 GePol: Cavity volume = 505.970 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085173377 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2332.7601035275 Hartrees. Leave Link 301 at Mon Mar 12 17:41:16 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= 61075 NPrTT= 188181 LenC2= 52008 LenP2D= 110996. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 17:41:19 2018, MaxMem= 3087007744 cpu: 40.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 17:41:20 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000046 -0.000042 0.000013 Rot= 1.000000 0.000001 0.000020 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= -1555.74946468458 Leave Link 401 at Mon Mar 12 17:41:30 2018, MaxMem= 3087007744 cpu: 116.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2628. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-14 for 3121 2518. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3222. Iteration 1 A^-1*A deviation from orthogonality is 8.30D-10 for 2557 1870. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 169. Iteration 2 A*A^-1 deviation from orthogonality is 9.89D-15 for 2444 378. Iteration 2 A^-1*A deviation from unit magnitude is 2.22D-15 for 1916. Iteration 2 A^-1*A deviation from orthogonality is 6.97D-16 for 1824 1786. E= -1556.37003694437 DIIS: error= 1.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37003694437 IErMin= 1 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=1.90D-03 OVMax= 3.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-05 CP: 1.00D+00 E= -1556.37018753824 Delta-E= -0.000150593871 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37018753824 IErMin= 2 ErrMin= 6.71D-05 ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-06 BMatP= 1.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-01 0.969D+00 Coeff: 0.313D-01 0.969D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=5.98D-04 DE=-1.51D-04 OVMax= 1.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.42D-06 CP: 1.00D+00 1.07D+00 E= -1556.37019264619 Delta-E= -0.000005107946 Rises=F Damp=F DIIS: error= 8.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37019264619 IErMin= 2 ErrMin= 6.71D-05 ErrMax= 8.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 9.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.539D+00 0.519D+00 Coeff: -0.579D-01 0.539D+00 0.519D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=3.66D-04 DE=-5.11D-06 OVMax= 4.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.09D+00 7.23D-01 E= -1556.37019999321 Delta-E= -0.000007347025 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37019999321 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 9.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.131D-01 0.118D+00 0.882D+00 Coeff: -0.133D-01 0.131D-01 0.118D+00 0.882D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.59D-04 DE=-7.35D-06 OVMax= 2.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.39D-07 CP: 1.00D+00 1.10D+00 8.18D-01 1.13D+00 E= -1556.37020027116 Delta-E= -0.000000277948 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37020027116 IErMin= 5 ErrMin= 3.80D-06 ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03-0.390D-01-0.290D-02 0.293D+00 0.749D+00 Coeff: -0.136D-03-0.390D-01-0.290D-02 0.293D+00 0.749D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=4.70D-05 DE=-2.78D-07 OVMax= 6.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.10D+00 8.36D-01 1.20D+00 1.07D+00 E= -1556.37020030444 Delta-E= -0.000000033275 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37020030444 IErMin= 6 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.181D-01-0.152D-01 0.204D-01 0.328D+00 0.684D+00 Coeff: 0.140D-02-0.181D-01-0.152D-01 0.204D-01 0.328D+00 0.684D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.19D-05 DE=-3.33D-08 OVMax= 2.87D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.92D-08 CP: 1.00D+00 1.10D+00 8.44D-01 1.22D+00 1.17D+00 CP: 9.83D-01 E= -1556.37020031028 Delta-E= -0.000000005842 Rises=F Damp=F DIIS: error= 9.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37020031028 IErMin= 7 ErrMin= 9.13D-07 ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 5.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-03-0.292D-02-0.585D-02-0.226D-01 0.569D-01 0.273D+00 Coeff-Com: 0.701D+00 Coeff: 0.528D-03-0.292D-02-0.585D-02-0.226D-01 0.569D-01 0.273D+00 Coeff: 0.701D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=7.07D-06 DE=-5.84D-09 OVMax= 8.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.10D+00 8.46D-01 1.23D+00 1.20D+00 CP: 1.07D+00 9.77D-01 E= -1556.37020031092 Delta-E= -0.000000000645 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37020031092 IErMin= 8 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05 0.188D-02-0.308D-04-0.137D-01-0.291D-01 0.657D-02 Coeff-Com: 0.287D+00 0.748D+00 Coeff: -0.154D-05 0.188D-02-0.308D-04-0.137D-01-0.291D-01 0.657D-02 Coeff: 0.287D+00 0.748D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=3.17D-06 DE=-6.45D-10 OVMax= 4.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.31D-09 CP: 1.00D+00 1.10D+00 8.46D-01 1.23D+00 1.22D+00 CP: 1.10D+00 1.08D+00 1.00D+00 E= -1556.37020031079 Delta-E= 0.000000000136 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37020031092 IErMin= 9 ErrMin= 5.35D-08 ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 5.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-04 0.892D-03 0.431D-03-0.329D-02-0.146D-01-0.173D-01 Coeff-Com: 0.528D-01 0.262D+00 0.719D+00 Coeff: -0.370D-04 0.892D-03 0.431D-03-0.329D-02-0.146D-01-0.173D-01 Coeff: 0.528D-01 0.262D+00 0.719D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.30D-09 MaxDP=6.89D-07 DE= 1.36D-10 OVMax= 7.73D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37020031 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0037 KE= 1.550688089940D+03 PE=-8.323767403033D+03 EE= 2.883949009255D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 18:03:33 2018, MaxMem= 3087007744 cpu: 15801.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 18:03:33 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.48939163D+02 Leave Link 801 at Mon Mar 12 18:03:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 18:03:33 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 Mon Mar 12 18:03:33 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 18:03:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 18:03:34 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= 61075 NPrTT= 188181 LenC2= 52008 LenP2D= 110996. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 304 Leave Link 701 at Mon Mar 12 18:04:00 2018, MaxMem= 3087007744 cpu: 311.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 18:04:00 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 Mon Mar 12 18:09:44 2018, MaxMem= 3087007744 cpu: 4127.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.23798640D+00 1.24585174D+00 3.58575232D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000913069 0.000505483 -0.000418078 2 6 -0.000317917 0.000114501 -0.000079362 3 6 -0.000050565 0.000008551 0.000011420 4 6 -0.000215282 0.000270632 -0.000229093 5 6 0.000052135 0.000064994 0.000069071 6 6 -0.000072961 0.000288304 -0.000204879 7 6 0.000076579 0.000140744 -0.000050792 8 8 0.000607323 0.000854270 -0.000102686 9 14 -0.000591711 -0.000783856 -0.001906723 10 1 -0.000333647 -0.000567623 0.001064231 11 6 -0.000641108 0.000026020 -0.000566472 12 6 -0.000079783 -0.000020250 0.000028087 13 6 0.000438843 0.000146089 -0.000098940 14 6 0.000382762 0.000202607 0.000391214 15 6 0.000370143 -0.000026172 0.000115958 16 6 0.000308903 0.000459650 0.000488956 17 6 0.000449325 0.000118250 0.000255252 18 6 0.000387595 0.000388990 0.000446338 19 1 0.000040314 -0.000015080 0.000047320 20 1 -0.000029106 -0.000021013 0.000027919 21 1 0.000050349 -0.000018464 -0.000006221 22 1 0.000018606 -0.000016049 -0.000009767 23 1 -0.000040685 0.000004718 -0.000028291 24 1 0.000009046 -0.000001293 -0.000031417 25 1 -0.000020467 -0.000000564 -0.000004967 26 6 -0.000560341 -0.000004772 0.000372711 27 6 -0.000192784 -0.000138173 0.000361452 28 1 0.000008264 0.000031811 0.000007042 29 1 0.000001183 -0.000023053 0.000003959 30 1 -0.000028790 0.000008664 -0.000004779 31 1 0.000024561 0.000013992 0.000067846 32 1 -0.000047375 -0.000053987 -0.000003549 33 1 0.000041441 0.000041055 0.000023934 34 1 0.000372899 0.000430207 0.000124923 35 1 -0.000373585 -0.000371706 0.000725686 36 1 0.000018285 -0.000000198 0.000001381 37 1 -0.000002742 0.000007863 0.000001190 38 1 0.000000059 -0.000030274 -0.000040248 39 8 0.000340542 -0.000346655 -0.000140848 40 8 0.000190721 -0.000667013 -0.000377812 41 6 0.000261260 -0.000432591 -0.000084332 42 6 0.000087643 -0.000430275 -0.000215647 43 1 -0.000092261 -0.000026925 -0.000035188 44 1 0.000041180 -0.000080200 -0.000007444 45 1 -0.000004423 -0.000028337 0.000003896 46 1 0.000028639 -0.000022870 0.000007750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906723 RMS 0.000329787 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 18:09:44 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 500 Point Number: 22 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.856024 -0.068660 0.338241 2 6 1.842733 1.714079 0.495805 3 6 2.903495 2.476951 0.009070 4 6 0.761775 2.330509 1.117907 5 6 2.878615 3.854806 0.146172 6 6 0.744494 3.711356 1.255546 7 6 1.799675 4.470298 0.770943 8 8 0.526719 -0.634207 0.857241 9 14 -0.962841 -0.989442 -0.186403 10 1 -0.338678 -0.011351 -1.189135 11 6 3.272744 -0.788631 1.210758 12 6 2.343957 -0.603659 -1.326964 13 6 -2.686154 -0.175560 -0.420701 14 6 -3.869226 -0.765068 0.046155 15 6 -2.820864 0.941125 -1.248974 16 6 -5.118674 -0.279179 -0.317180 17 6 -4.065878 1.449484 -1.604732 18 6 -5.220802 0.831636 -1.146114 19 1 -3.797868 -1.628356 0.694622 20 1 -1.925976 1.414411 -1.641321 21 1 -6.016082 -0.766625 0.045358 22 1 -4.134898 2.318751 -2.247853 23 1 -6.193827 1.212421 -1.431627 24 1 1.647311 -1.401558 -1.598098 25 1 2.237443 0.196963 -2.056377 26 6 3.854492 -1.798035 0.210289 27 6 3.774859 -1.140109 -1.169871 28 1 1.782992 5.547373 0.877090 29 1 3.746874 2.001353 -0.479920 30 1 -0.060797 1.732773 1.489853 31 1 4.874224 -2.070592 0.477702 32 1 3.252308 -2.710035 0.217260 33 1 4.495160 -0.320261 -1.225540 34 1 3.988160 0.010511 1.413391 35 1 2.960818 -1.216883 2.160615 36 1 3.698474 4.449784 -0.234134 37 1 -0.096020 4.192507 1.738121 38 1 4.013069 -1.839919 -1.969577 39 8 -0.566743 -2.353338 -1.098368 40 8 -1.507590 -1.957844 1.127967 41 6 -0.863602 -3.564959 -0.431004 42 6 -0.920043 -3.227174 1.058681 43 1 -1.833322 -3.944886 -0.771805 44 1 -0.099009 -4.310966 -0.661026 45 1 -1.514552 -3.953985 1.618485 46 1 0.093959 -3.212874 1.483655 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 5.91446 # 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 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 12 18:09:45 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 1.853115 -0.065153 0.336720 2 6 0 1.839230 1.717223 0.493214 3 6 0 2.902310 2.478390 0.009051 4 6 0 0.758054 2.334988 1.113742 5 6 0 2.879838 3.856178 0.147104 6 6 0 0.743196 3.715848 1.252290 7 6 0 1.800862 4.473144 0.770356 8 8 0 0.527433 -0.630160 0.859572 9 14 0 -0.966706 -0.996758 -0.192838 10 1 0 -0.338180 -0.023402 -1.186807 11 6 0 3.265417 -0.786322 1.213872 12 6 0 2.343001 -0.603101 -1.327055 13 6 0 -2.683089 -0.176357 -0.420974 14 6 0 -3.865500 -0.761742 0.051516 15 6 0 -2.815450 0.940764 -1.248342 16 6 0 -5.114295 -0.272473 -0.308817 17 6 0 -4.059760 1.452223 -1.600951 18 6 0 -5.215141 0.837498 -1.139070 19 1 0 -3.793826 -1.623994 0.701420 20 1 0 -1.919768 1.410338 -1.643211 21 1 0 -6.011950 -0.756683 0.057158 22 1 0 -4.127701 2.321026 -2.244765 23 1 0 -6.187786 1.220771 -1.422724 24 1 0 1.645928 -1.400065 -1.599658 25 1 0 2.240195 0.197001 -2.057697 26 6 0 3.846594 -1.798667 0.216352 27 6 0 3.772656 -1.141945 -1.164856 28 1 0 1.786317 5.550231 0.877661 29 1 0 3.745817 2.001164 -0.478213 30 1 0 -0.066771 1.738532 1.482970 31 1 0 4.864501 -2.074496 0.487713 32 1 0 3.240912 -2.708606 0.222646 33 1 0 4.494710 -0.323335 -1.218393 34 1 0 3.983772 0.010622 1.421270 35 1 0 2.943424 -1.214234 2.163231 36 1 0 3.701870 4.449886 -0.230688 37 1 0 -0.097417 4.198547 1.733245 38 1 0 4.012193 -1.843014 -1.963160 39 8 0 -0.563381 -2.359786 -1.101232 40 8 0 -1.505843 -1.965050 1.123203 41 6 0 -0.859878 -3.572153 -0.434428 42 6 0 -0.917509 -3.234019 1.054895 43 1 0 -1.829077 -3.952939 -0.776366 44 1 0 -0.094541 -4.317710 -0.664220 45 1 0 -1.511530 -3.961540 1.614439 46 1 0 0.096486 -3.219001 1.480064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789287 0.000000 3 C 2.770883 1.394248 0.000000 4 C 2.750200 1.391269 2.416348 0.000000 5 C 4.057949 2.403702 1.384869 2.783949 0.000000 6 C 4.045511 2.402497 2.781855 1.387873 2.409640 7 C 4.559267 2.770087 2.402461 2.403555 1.390424 8 O 1.532984 2.713897 4.003312 2.984943 5.115530 9 Si 3.016573 3.963539 5.204489 3.972717 6.201810 10 H 2.669204 3.254744 4.264951 3.472212 5.214028 11 C 1.812201 2.970033 3.498826 4.004930 4.779066 12 C 1.815908 2.991833 3.404936 4.135445 4.727209 13 C 4.600393 4.987259 6.199136 4.528098 6.894215 14 C 5.767941 6.235729 7.503567 5.665273 8.175201 15 C 5.031877 5.030105 6.052942 4.504801 6.548527 16 C 7.000321 7.276926 8.481405 6.580806 9.008872 17 C 6.404615 6.265289 7.219110 5.600015 7.549352 18 C 7.276880 7.293999 8.360844 6.557187 8.734721 19 H 5.869492 6.552740 7.883347 6.046748 8.653170 20 H 4.509086 4.334577 5.207988 3.953037 5.676581 21 H 7.900356 8.243264 9.483251 7.517164 10.017508 22 H 6.937441 6.592828 7.384139 5.928775 7.561966 23 H 8.330986 8.267422 9.287703 7.477956 9.572436 24 H 2.361032 3.759649 4.382790 4.701220 5.674662 25 H 2.439630 2.996497 3.148743 4.101921 4.319707 26 C 2.644525 4.058034 4.384958 5.237507 5.737306 27 C 2.664367 3.829122 3.904150 5.135065 5.244006 28 H 5.641774 3.852603 3.381734 3.383910 2.144601 29 H 2.918237 2.158556 1.084747 3.401836 2.140565 30 H 2.872826 2.147769 3.396361 1.082786 3.866713 31 H 3.623355 4.850714 4.980771 6.057918 6.263209 32 H 2.987780 4.650363 5.202422 5.691789 6.575140 33 H 3.076208 3.760990 3.448481 5.144719 4.684093 34 H 2.392005 2.893585 3.042006 3.987794 4.198865 35 H 2.417706 3.549879 4.275237 4.298167 5.456912 36 H 4.911764 3.385396 2.140927 3.866049 1.082106 37 H 4.892238 3.383083 3.863955 2.142071 3.390739 38 H 3.621029 4.840539 4.878113 6.124740 6.181927 39 O 3.629394 4.993677 6.054064 5.356604 7.214729 40 O 3.938370 5.014532 6.357460 4.859593 7.353479 41 C 4.500449 6.010258 7.138613 6.317344 8.336891 42 C 4.270111 5.694726 6.951002 5.815911 8.094123 43 H 5.469220 6.871611 8.022773 7.057179 9.165641 44 H 4.783250 6.442013 7.457974 6.938764 8.735995 45 H 5.304265 6.688280 7.970693 6.711779 9.085917 46 H 3.786784 5.327039 6.518957 5.605235 7.718937 6 7 8 9 10 6 C 0.000000 7 C 1.387232 0.000000 8 O 4.369046 5.260541 0.000000 9 Si 5.217358 6.205402 1.863977 0.000000 10 H 4.593535 5.350225 2.303282 1.526579 0.000000 11 C 5.160679 5.477556 2.765225 4.464749 4.396727 12 C 5.278799 5.519177 2.842245 3.520735 2.746716 13 C 5.448716 6.568329 3.486142 1.916005 2.471537 14 C 6.536877 7.747801 4.468571 2.918552 3.810588 15 C 5.159285 6.153307 4.252760 2.878530 2.658998 16 C 7.256305 8.456056 5.772535 4.211951 4.862528 17 C 6.027718 7.006851 5.606499 4.188947 4.024816 18 C 7.035999 8.129460 6.255057 4.723246 4.952593 19 H 7.028652 8.275287 4.436890 3.030796 4.250740 20 H 4.559680 5.389728 4.051709 2.967495 2.182965 21 H 8.189254 9.428668 6.589644 5.057135 5.854641 22 H 6.156343 6.990738 6.325874 5.020955 4.579966 23 H 7.837067 8.899776 7.330005 5.804285 5.985108 24 H 5.926306 6.335263 2.809199 2.994605 2.449966 25 H 5.057599 5.145513 3.482558 3.897047 2.730392 26 C 6.412029 6.620238 3.577145 4.896769 4.757389 27 C 6.214369 6.257975 3.858978 4.840192 4.260351 28 H 2.143223 1.082516 6.307324 7.182490 6.311964 29 H 3.866590 3.384149 4.367096 5.592571 4.613025 30 H 2.149195 3.387326 2.520397 3.331670 3.210261 31 H 7.148274 7.234457 4.586344 5.968890 5.837713 32 H 6.969387 7.345152 3.476864 4.561480 4.691138 33 H 6.040955 5.849629 4.489027 5.597529 4.842291 34 H 4.925301 5.010279 3.559829 5.303526 5.048018 35 H 5.475082 5.965888 2.806721 4.570282 4.838363 36 H 3.389954 2.148596 6.088726 7.173770 6.102988 37 H 1.082103 2.146165 4.946731 5.608623 5.139019 38 H 7.205998 7.228827 4.645684 5.351600 4.779064 39 O 6.645265 7.468697 2.833061 1.686920 2.348773 40 O 6.111256 7.246319 2.446557 1.720529 3.235673 41 C 7.650479 8.559080 3.500627 2.588906 3.664952 42 C 7.148256 8.177461 2.984308 2.562146 3.958398 43 H 8.339204 9.304175 4.389794 3.134197 4.222854 44 H 8.301378 9.106573 4.038170 3.465774 4.332844 45 H 8.009821 9.101006 3.978101 3.514685 4.973194 46 H 6.968662 7.910606 2.696818 2.977808 4.184852 11 12 13 14 15 11 C 0.000000 12 C 2.709378 0.000000 13 C 6.199153 5.124907 0.000000 14 C 7.225071 6.361691 1.401435 0.000000 15 C 6.783971 5.385102 1.396430 2.385532 0.000000 16 C 8.532419 7.533749 2.435688 1.388780 2.763935 17 C 8.160424 6.730135 2.437179 2.769481 1.390767 18 C 8.949468 7.696504 2.820435 2.407611 2.404396 19 H 7.127216 6.543514 2.142232 1.082124 3.367013 20 H 6.314617 4.724943 2.143391 3.372819 1.085665 21 H 9.349246 8.470232 3.412727 2.146463 3.847502 22 H 8.733612 7.159797 3.413216 3.852936 2.149416 23 H 10.017140 8.724103 3.903635 3.390686 3.388431 24 H 3.303842 1.093331 4.650500 5.788754 5.050425 25 H 3.566675 1.088380 5.201633 6.530504 5.173759 26 C 1.535465 2.464198 6.758315 7.783237 7.350689 27 C 2.458070 1.536417 6.569807 7.743743 6.909977 28 H 6.515572 6.560042 7.379421 8.512729 6.851521 29 H 3.296061 3.077437 6.787909 8.114580 6.690872 30 H 4.189365 4.380237 3.759909 4.767680 3.956227 31 H 2.178020 3.437492 7.835481 8.838921 8.431330 32 H 2.162938 2.764230 6.474590 7.370255 7.222272 33 H 2.764314 2.172540 7.223453 8.467466 7.418711 34 H 1.092780 3.259153 6.919238 8.005238 7.363519 35 H 1.089986 3.593896 6.277973 7.143216 7.031890 36 H 5.449323 5.346140 7.887080 9.192703 7.471614 37 H 6.035505 6.194909 5.519614 6.452219 5.185626 38 H 3.430423 2.174446 7.069857 8.202811 7.407907 39 O 4.742909 3.403527 3.118217 3.845330 3.998385 40 O 4.915540 4.761540 2.640040 2.857350 3.972789 41 C 5.243644 4.457632 3.854310 4.143467 4.985291 42 C 4.849058 4.819371 3.826847 3.976126 5.131851 43 H 6.319997 5.378745 3.888214 3.875067 5.014381 44 H 5.223719 4.492135 4.889842 5.232334 5.949461 45 H 5.749929 5.898212 4.454555 4.268795 5.824800 46 H 4.003862 4.446311 4.538465 4.876085 5.764305 16 17 18 19 20 16 C 0.000000 17 C 2.399214 0.000000 18 C 1.389794 1.387849 0.000000 19 H 2.142621 3.851590 3.386220 0.000000 20 H 3.849346 2.140819 3.382571 4.268087 0.000000 21 H 1.083597 3.382253 2.146457 2.467261 4.932869 22 H 3.383416 1.083482 2.146146 4.935045 2.462963 23 H 2.150105 2.147982 1.083234 4.282023 4.277911 24 H 6.974120 6.378905 7.231397 5.910671 4.540314 25 H 7.574134 6.440003 7.538975 6.880273 4.353077 26 C 9.105086 8.739640 9.534231 7.657794 6.856137 27 C 8.970322 8.262362 9.203226 7.808138 6.256730 28 H 9.106594 7.557368 8.677411 9.090575 6.101522 29 H 9.148754 7.904993 9.060332 8.448640 5.814220 30 H 5.721200 5.053365 5.847449 5.080191 3.648879 31 H 10.171436 9.820525 10.617218 8.672673 7.919042 32 H 8.719327 8.598710 9.270057 7.133943 6.861468 33 H 9.652092 8.745165 9.779317 8.606813 6.658200 34 H 9.265428 8.712660 9.584313 7.980049 6.797208 35 H 8.480847 8.385920 9.037532 6.906181 6.710292 36 H 10.001577 8.432468 9.663725 9.692590 6.544989 37 H 7.023467 5.861683 6.762983 6.973527 4.742945 38 H 9.407243 8.726179 9.644063 8.251175 6.773096 39 O 5.069084 5.196710 5.644726 3.771832 4.043188 40 O 4.235141 5.061745 5.170208 2.351401 4.383792 41 C 5.385511 6.069956 6.237777 3.700476 5.235431 42 C 5.314459 6.236034 6.313507 3.315166 5.463914 43 H 4.955511 5.905223 5.877523 3.386455 5.433635 44 H 6.456638 7.063465 7.281634 4.775540 6.091011 45 H 5.503457 6.792719 6.658026 3.392138 6.295714 46 H 6.247748 6.970464 7.178330 4.276080 5.937248 21 22 23 24 25 21 H 0.000000 22 H 4.280367 0.000000 23 H 2.476145 2.475936 0.000000 24 H 7.861430 6.899093 8.262394 0.000000 25 H 8.572049 6.715399 8.513645 1.764531 0.000000 26 C 9.914735 9.306898 10.606241 2.880920 3.425566 27 C 9.868144 8.693332 10.240084 2.186012 2.222246 28 H 10.062970 7.426501 9.360679 7.379934 6.122042 29 H 10.154130 8.075599 10.008875 4.151569 2.831373 30 H 6.603347 5.543145 6.795436 4.720881 4.498303 31 H 10.964452 10.375295 11.690235 3.895021 4.304160 32 H 9.457951 9.256445 10.346380 2.752643 3.826741 33 H 10.592673 9.077007 10.795449 3.069245 2.461305 34 H 10.117510 9.196400 10.630773 4.072045 3.895897 35 H 9.211060 9.051481 10.107785 3.984640 4.505813 36 H 11.024950 8.360068 10.471553 6.350031 4.854018 37 H 7.895902 5.965973 7.477959 6.744772 5.987324 38 H 10.283250 9.147481 10.663883 2.434655 2.703807 39 O 5.796440 5.993501 6.675154 2.459785 3.913058 40 O 4.785563 6.048785 6.209009 4.203194 5.368928 41 C 5.891721 6.977503 7.234324 3.514938 5.143148 42 C 5.752043 7.214681 7.332091 4.120832 5.606356 43 H 5.329845 6.841236 6.795837 4.389833 5.951704 44 H 6.943848 7.926999 8.269082 3.523766 5.270235 45 H 5.740210 7.823582 7.612363 5.182771 6.697274 46 H 6.738001 7.900001 8.223735 3.897947 5.364729 26 27 28 29 30 26 C 0.000000 27 C 1.531172 0.000000 28 H 7.660833 7.273420 0.000000 29 H 3.864102 3.217348 4.274799 0.000000 30 H 5.424990 5.481727 4.281283 4.295468 0.000000 31 H 1.088970 2.189238 8.231873 4.335374 6.312461 32 H 1.093105 2.159246 8.411496 4.788326 5.683855 33 H 2.157579 1.092863 6.799089 2.551862 5.688213 34 H 2.178112 2.839196 5.984278 2.761687 4.404132 35 H 2.224324 3.430600 6.982089 4.237906 4.271166 36 H 6.266194 5.669766 2.471546 2.461593 4.948810 37 H 7.336399 7.203979 2.471342 4.948686 2.472903 38 H 2.186244 1.089111 8.227080 4.129615 6.429714 39 O 4.636676 4.504265 8.485604 6.162405 4.870414 40 O 5.431265 5.811649 8.208414 6.773132 3.989596 41 C 5.071454 5.282027 9.588629 7.230228 5.701649 42 C 5.045797 5.594794 9.192668 7.176641 5.062931 43 H 6.151391 6.279492 10.301316 8.162088 6.372060 44 H 4.759572 5.029049 10.163231 7.396696 6.425672 45 H 5.944927 6.602819 10.094177 8.220263 5.881788 46 H 4.204477 4.982368 8.950857 6.663527 4.960221 31 32 33 34 35 31 H 0.000000 32 H 1.763065 0.000000 33 H 2.472672 3.055833 0.000000 34 H 2.448455 3.063126 2.709318 0.000000 35 H 2.690344 2.467289 3.825646 1.770057 0.000000 36 H 6.665986 7.187628 4.938400 4.745050 6.195832 37 H 8.094631 7.818894 7.088527 5.855949 6.223327 38 H 2.605147 2.474242 1.759808 3.858904 4.308681 39 O 5.662866 4.043139 5.453911 5.714757 4.926123 40 O 6.402898 4.888308 6.647174 5.841917 4.630481 41 C 5.988475 4.241926 6.311975 6.304033 5.174236 42 C 5.924343 4.273308 6.552254 5.889353 4.496081 43 H 7.066147 5.315183 7.304771 7.370795 6.238469 44 H 5.563368 3.808017 6.109285 6.302092 5.182208 45 H 6.744199 5.108095 7.572079 6.783342 5.262650 46 H 5.002862 3.424765 5.917003 5.054198 3.548361 36 37 38 39 40 36 H 0.000000 37 H 4.284249 0.000000 38 H 6.534397 8.188575 0.000000 39 O 8.082193 7.159827 4.684640 0.000000 40 O 8.372855 6.351830 6.323705 2.447889 0.000000 41 C 9.230610 8.103328 5.391105 1.415051 2.329434 42 C 9.057250 7.508378 5.945209 2.353417 1.400387 43 H 10.074552 8.703075 6.323029 2.060499 2.768491 44 H 9.564069 8.847286 4.967558 2.060158 3.274395 45 H 10.066584 8.282562 6.913674 3.292335 2.056044 46 H 8.645073 7.424400 5.392763 2.799422 2.065720 41 42 43 44 45 41 C 0.000000 42 C 1.528312 0.000000 43 H 1.096023 2.168252 0.000000 44 H 1.092886 2.192491 1.776020 0.000000 45 H 2.184978 1.093269 2.411816 2.706844 0.000000 46 H 2.169015 1.099627 3.055802 2.416941 1.776270 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3011420 0.1775412 0.1255804 Leave Link 202 at Mon Mar 12 18:09:45 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2332.8370180057 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035625411 Hartrees. Nuclear repulsion after empirical dispersion term = 2332.8334554646 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3716 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 256 GePol: Fraction of low-weight points (<1% of avg) = 6.89% GePol: Cavity surface area = 401.708 Ang**2 GePol: Cavity volume = 506.001 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085229114 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2332.8249325531 Hartrees. Leave Link 301 at Mon Mar 12 18:09:46 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= 61075 NPrTT= 188181 LenC2= 52026 LenP2D= 111013. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 18:09:49 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 18:09:50 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 -0.000064 0.000239 Rot= 1.000000 0.000001 0.000029 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= -1555.74929210901 Leave Link 401 at Mon Mar 12 18:09:59 2018, MaxMem= 3087007744 cpu: 117.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 1.06D-14 for 2194 655. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 765. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-06 for 2437 2013. Iteration 2 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2322. Iteration 2 A*A^-1 deviation from orthogonality is 1.27D-14 for 2243 581. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 3164. Iteration 2 A^-1*A deviation from orthogonality is 8.68D-16 for 1634 72. E= -1556.37022019945 DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37022019945 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 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= 0.694 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=1.89D-03 OVMax= 2.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.79D-05 CP: 1.00D+00 E= -1556.37034623198 Delta-E= -0.000126032531 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37034623198 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-06 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-02 0.100D+01 Coeff: -0.466D-02 0.100D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=4.25D-04 DE=-1.26D-04 OVMax= 6.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.16D-06 CP: 1.00D+00 1.06D+00 E= -1556.37035035478 Delta-E= -0.000004122799 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37035035478 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 5.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-06 BMatP= 6.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.532D+00 0.520D+00 Coeff: -0.513D-01 0.532D+00 0.520D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=2.63D-04 DE=-4.12D-06 OVMax= 4.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 1.09D+00 7.03D-01 E= -1556.37035519299 Delta-E= -0.000004838210 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37035519299 IErMin= 4 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 6.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.963D-02 0.147D+00 0.854D+00 Coeff: -0.113D-01 0.963D-02 0.147D+00 0.854D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=5.89D-05 DE=-4.84D-06 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.98D-07 CP: 1.00D+00 1.10D+00 7.79D-01 1.03D+00 E= -1556.37035543025 Delta-E= -0.000000237256 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37035543025 IErMin= 5 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-04-0.418D-01 0.106D-01 0.304D+00 0.727D+00 Coeff: 0.454D-04-0.418D-01 0.106D-01 0.304D+00 0.727D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=2.45D-05 DE=-2.37D-07 OVMax= 3.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.10D+00 7.91D-01 1.09D+00 1.01D+00 E= -1556.37035545530 Delta-E= -0.000000025058 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37035545530 IErMin= 6 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.190D-01-0.105D-01 0.389D-01 0.303D+00 0.687D+00 Coeff: 0.113D-02-0.190D-01-0.105D-01 0.389D-01 0.303D+00 0.687D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=8.86D-08 MaxDP=8.60D-06 DE=-2.51D-08 OVMax= 1.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.62D-08 CP: 1.00D+00 1.10D+00 7.96D-01 1.10D+00 1.09D+00 CP: 9.60D-01 E= -1556.37035545865 Delta-E= -0.000000003345 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37035545865 IErMin= 7 ErrMin= 6.54D-07 ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.346D-02-0.520D-02-0.137D-01 0.532D-01 0.275D+00 Coeff-Com: 0.694D+00 Coeff: 0.423D-03-0.346D-02-0.520D-02-0.137D-01 0.532D-01 0.275D+00 Coeff: 0.694D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=3.56D-06 DE=-3.34D-09 OVMax= 5.03D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.10D+00 7.96D-01 1.10D+00 1.11D+00 CP: 1.03D+00 9.03D-01 E= -1556.37035545902 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37035545902 IErMin= 8 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-05 0.185D-02-0.428D-03-0.127D-01-0.287D-01 0.269D-02 Coeff-Com: 0.291D+00 0.746D+00 Coeff: -0.574D-05 0.185D-02-0.428D-03-0.127D-01-0.287D-01 0.269D-02 Coeff: 0.291D+00 0.746D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.24D-06 DE=-3.72D-10 OVMax= 2.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.81D-09 CP: 1.00D+00 1.10D+00 7.96D-01 1.10D+00 1.12D+00 CP: 1.06D+00 9.94D-01 9.79D-01 E= -1556.37035545901 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37035545902 IErMin= 9 ErrMin= 7.09D-08 ErrMax= 7.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 3.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04 0.936D-03 0.200D-03-0.397D-02-0.147D-01-0.168D-01 Coeff-Com: 0.669D-01 0.288D+00 0.679D+00 Coeff: -0.284D-04 0.936D-03 0.200D-03-0.397D-02-0.147D-01-0.168D-01 Coeff: 0.669D-01 0.288D+00 0.679D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=2.27D-07 DE= 7.28D-12 OVMax= 5.98D-07 Error on total polarization charges = 0.01677 SCF Done: E(RM062X) = -1556.37035546 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0037 KE= 1.550696673123D+03 PE=-8.323932935898D+03 EE= 2.884040974762D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 18:32:02 2018, MaxMem= 3087007744 cpu: 15798.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 18:32:02 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.48741710D+02 Leave Link 801 at Mon Mar 12 18:32:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 18:32:02 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 Mon Mar 12 18:32:03 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 18:32:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 18:32:03 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= 61075 NPrTT= 188181 LenC2= 52026 LenP2D= 111013. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 304 Leave Link 701 at Mon Mar 12 18:32:29 2018, MaxMem= 3087007744 cpu: 311.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 18:32:29 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 Mon Mar 12 18:38:15 2018, MaxMem= 3087007744 cpu: 4148.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.17733884D+00 1.24185903D+00 3.38873244D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000478827 0.000493262 -0.000002238 2 6 -0.000051920 0.000280675 -0.000213168 3 6 -0.000078931 0.000138124 0.000027756 4 6 -0.000238219 0.000292490 -0.000316532 5 6 0.000129820 0.000102258 0.000066944 6 6 -0.000071744 0.000295257 -0.000254813 7 6 0.000081112 0.000192607 -0.000021742 8 8 -0.001870306 -0.000174613 -0.000711663 9 14 0.001335786 -0.000832838 0.000549619 10 1 0.000085473 0.000429736 -0.000320280 11 6 -0.000382366 0.000174544 0.000817294 12 6 0.000031504 0.000076924 0.000028632 13 6 0.000103436 -0.000216195 0.000159388 14 6 0.000098690 0.000251844 0.000266953 15 6 0.000344218 -0.000098924 -0.000078005 16 6 0.000189393 0.000484342 0.000541337 17 6 0.000334853 0.000225732 0.000179630 18 6 0.000341792 0.000477676 0.000450000 19 1 -0.000028853 0.000003879 -0.000057738 20 1 -0.000044967 0.000015748 0.000000770 21 1 -0.000038846 0.000002153 -0.000017241 22 1 -0.000057118 0.000006890 0.000008100 23 1 -0.000016604 -0.000023048 -0.000016477 24 1 0.000020658 -0.000002740 0.000031368 25 1 0.000021422 -0.000026947 0.000014057 26 6 -0.000485500 -0.000102595 0.000444610 27 6 -0.000122969 -0.000178892 0.000344458 28 1 -0.000013626 -0.000028710 -0.000004269 29 1 0.000001658 0.000006829 0.000002085 30 1 0.000065317 -0.000022029 0.000008628 31 1 -0.000009129 -0.000008481 -0.000077945 32 1 0.000039999 0.000039725 -0.000014426 33 1 -0.000011902 -0.000002663 -0.000031551 34 1 -0.000117585 -0.000258969 -0.000025813 35 1 0.000297158 0.000247778 -0.000550870 36 1 -0.000031611 -0.000009032 0.000002587 37 1 0.000017601 -0.000024305 0.000007584 38 1 0.000019582 0.000015672 -0.000017243 39 8 0.000130009 -0.000830333 -0.000339241 40 8 0.000041267 -0.000655021 -0.000395385 41 6 0.000254529 -0.000505416 -0.000307216 42 6 0.000220898 -0.000474768 -0.000256910 43 1 0.000012790 0.000038418 0.000026762 44 1 -0.000013673 0.000056224 0.000024404 45 1 -0.000013622 0.000073225 0.000009486 46 1 -0.000040647 0.000054505 0.000018312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870306 RMS 0.000319544 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 18:38:15 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 23 Step number 1 out of a maximum of 500 Point Number: 23 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.853115 -0.065153 0.336720 2 6 1.839230 1.717223 0.493214 3 6 2.902310 2.478390 0.009051 4 6 0.758054 2.334988 1.113742 5 6 2.879838 3.856178 0.147104 6 6 0.743196 3.715848 1.252290 7 6 1.800862 4.473144 0.770356 8 8 0.527433 -0.630160 0.859572 9 14 -0.966706 -0.996758 -0.192838 10 1 -0.338180 -0.023402 -1.186807 11 6 3.265417 -0.786322 1.213872 12 6 2.343001 -0.603101 -1.327055 13 6 -2.683089 -0.176357 -0.420974 14 6 -3.865500 -0.761742 0.051516 15 6 -2.815450 0.940764 -1.248342 16 6 -5.114295 -0.272473 -0.308817 17 6 -4.059760 1.452223 -1.600951 18 6 -5.215141 0.837498 -1.139070 19 1 -3.793826 -1.623994 0.701420 20 1 -1.919768 1.410338 -1.643211 21 1 -6.011950 -0.756683 0.057158 22 1 -4.127701 2.321026 -2.244765 23 1 -6.187786 1.220771 -1.422724 24 1 1.645928 -1.400065 -1.599658 25 1 2.240195 0.197001 -2.057697 26 6 3.846594 -1.798667 0.216352 27 6 3.772656 -1.141945 -1.164856 28 1 1.786317 5.550231 0.877661 29 1 3.745817 2.001164 -0.478213 30 1 -0.066771 1.738532 1.482970 31 1 4.864501 -2.074496 0.487713 32 1 3.240912 -2.708606 0.222646 33 1 4.494710 -0.323335 -1.218393 34 1 3.983772 0.010622 1.421270 35 1 2.943424 -1.214234 2.163231 36 1 3.701870 4.449886 -0.230688 37 1 -0.097417 4.198547 1.733245 38 1 4.012193 -1.843014 -1.963160 39 8 -0.563381 -2.359786 -1.101232 40 8 -1.505843 -1.965050 1.123203 41 6 -0.859878 -3.572153 -0.434428 42 6 -0.917509 -3.234019 1.054895 43 1 -1.829077 -3.952939 -0.776366 44 1 -0.094541 -4.317710 -0.664220 45 1 -1.511530 -3.961540 1.614439 46 1 0.096486 -3.219001 1.480064 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26180 NET REACTION COORDINATE UP TO THIS POINT = 6.17627 # 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 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 12 18:38:16 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.848015 -0.063045 0.335470 2 6 0 1.836361 1.719818 0.491226 3 6 0 2.901525 2.479696 0.009210 4 6 0 0.754798 2.339153 1.109472 5 6 0 2.880833 3.857479 0.147855 6 6 0 0.741801 3.719960 1.248645 7 6 0 1.801651 4.475846 0.769419 8 8 0 0.515827 -0.627948 0.849791 9 14 0 -0.959740 -1.000378 -0.192353 10 1 0 -0.341126 -0.024266 -1.191970 11 6 0 3.257640 -0.785249 1.217604 12 6 0 2.342863 -0.602570 -1.326380 13 6 0 -2.678850 -0.178246 -0.419780 14 6 0 -3.862733 -0.758936 0.055518 15 6 0 -2.810866 0.938735 -1.248081 16 6 0 -5.111048 -0.265424 -0.301223 17 6 0 -4.054472 1.454433 -1.597662 18 6 0 -5.210721 0.844222 -1.132002 19 1 0 -3.792683 -1.621143 0.705559 20 1 0 -1.915021 1.405614 -1.645750 21 1 0 -6.009375 -0.745488 0.068792 22 1 0 -4.121393 2.323412 -2.241361 23 1 0 -6.182893 1.230942 -1.412541 24 1 0 1.645530 -1.398887 -1.600102 25 1 0 2.243019 0.197008 -2.057935 26 6 0 3.839553 -1.799371 0.221899 27 6 0 3.771015 -1.143618 -1.160035 28 1 0 1.788605 5.552861 0.877297 29 1 0 3.745407 2.001536 -0.476471 30 1 0 -0.071728 1.743926 1.476688 31 1 0 4.855922 -2.077791 0.496207 32 1 0 3.231348 -2.707587 0.227246 33 1 0 4.494710 -0.326427 -1.212457 34 1 0 3.976493 0.010647 1.425643 35 1 0 2.935037 -1.211581 2.166008 36 1 0 3.704477 4.450089 -0.228061 37 1 0 -0.099053 4.203668 1.728086 38 1 0 4.011368 -1.845856 -1.957072 39 8 0 -0.560597 -2.364920 -1.103810 40 8 0 -1.505411 -1.973280 1.119582 41 6 0 -0.855685 -3.578136 -0.438203 42 6 0 -0.914953 -3.240887 1.051237 43 1 0 -1.824023 -3.960119 -0.781032 44 1 0 -0.088963 -4.322372 -0.667673 45 1 0 -1.507793 -3.969554 1.610455 46 1 0 0.098864 -3.224382 1.477042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789692 0.000000 3 C 2.771617 1.394391 0.000000 4 C 2.750410 1.391252 2.416354 0.000000 5 C 4.058623 2.403834 1.384896 2.783891 0.000000 6 C 4.045828 2.402564 2.781880 1.387864 2.409587 7 C 4.559824 2.770250 2.402552 2.403538 1.390451 8 O 1.535697 2.717422 4.006941 2.988014 5.119084 9 Si 3.006772 3.960421 5.202010 3.973268 6.201977 10 H 2.669628 3.258287 4.269361 3.476123 5.219588 11 C 1.812948 2.970357 3.499557 4.004722 4.779254 12 C 1.815960 2.992277 3.405329 4.136310 4.728088 13 C 4.590880 4.981939 6.195908 4.523919 6.893429 14 C 5.759798 6.230067 7.499737 5.659554 8.172851 15 C 5.021591 5.023147 6.048699 4.498132 6.546996 16 C 6.991058 7.268814 8.475457 6.571303 9.003897 17 C 6.393676 6.255862 7.212427 5.589310 7.544530 18 C 7.266523 7.284430 8.353782 6.545719 8.728746 19 H 5.863626 6.549359 7.881256 6.043730 8.652292 20 H 4.499181 4.328771 5.204965 3.948503 5.677048 21 H 7.891478 8.234790 9.476788 7.506801 10.011462 22 H 6.925970 6.582264 7.376373 5.916550 7.555984 23 H 8.320181 8.256619 9.279407 7.464598 9.564761 24 H 2.360491 3.759840 4.383014 4.701929 5.675448 25 H 2.439681 2.997089 3.149187 4.103176 4.321037 26 C 2.644608 4.058326 4.385835 5.237450 5.737994 27 C 2.664978 3.829989 3.905323 5.135944 5.245376 28 H 5.642296 3.852733 3.381791 3.383871 2.144614 29 H 2.919219 2.158763 1.084739 3.401903 2.140512 30 H 2.872791 2.147678 3.396333 1.082722 3.866590 31 H 3.623885 4.851763 4.982722 6.058441 6.264962 32 H 2.986457 4.649472 5.202329 5.690448 6.574896 33 H 3.077408 3.762509 3.450367 5.146223 4.686162 34 H 2.392556 2.893884 3.042703 3.987634 4.198968 35 H 2.419012 3.550364 4.275327 4.298537 5.456303 36 H 4.912474 3.385500 2.140907 3.865961 1.082076 37 H 4.892371 3.383070 3.863947 2.142000 3.390679 38 H 3.621363 4.841369 4.879387 6.125622 6.183596 39 O 3.629266 4.997463 6.057673 5.362572 7.219997 40 O 3.938184 5.020084 6.362625 4.868852 7.360784 41 C 4.501603 6.014921 7.142418 6.324813 8.342266 42 C 4.271416 5.700170 6.955314 5.824801 8.100055 43 H 5.469701 6.875954 8.026612 7.064358 9.171333 44 H 4.785400 6.446549 7.461188 6.945941 8.740409 45 H 5.305454 6.693653 7.974891 6.720869 9.091847 46 H 3.789032 5.332527 6.522725 5.614114 7.723914 6 7 8 9 10 6 C 0.000000 7 C 1.387192 0.000000 8 O 4.372008 5.263888 0.000000 9 Si 5.220470 6.208004 1.844470 0.000000 10 H 4.598756 5.356263 2.295123 1.527977 0.000000 11 C 5.160166 5.477216 2.770842 4.452028 4.397301 12 C 5.280002 5.520470 2.841553 3.514465 2.748872 13 C 5.447982 6.568840 3.466988 1.919104 2.466768 14 C 6.533436 7.745827 4.451945 2.923542 3.807582 15 C 5.156579 6.152786 4.233492 2.881213 2.651441 16 C 7.248532 8.450522 5.754823 4.217270 4.858369 17 C 6.019827 7.001871 5.586947 4.192655 4.017472 18 C 7.026370 8.122651 6.236036 4.728248 4.946800 19 H 7.027366 8.274898 4.423856 3.035977 4.250162 20 H 4.559871 5.391940 4.033872 2.968791 2.174309 21 H 8.179894 9.421536 6.572826 5.062803 5.851388 22 H 6.146637 6.984284 6.306311 5.024148 4.572005 23 H 7.824865 8.890629 7.310709 5.809386 5.979167 24 H 5.927451 6.336520 2.805807 2.987976 2.450093 25 H 5.059477 5.147542 3.481180 3.895099 2.734349 26 C 6.411964 6.620511 3.579613 4.882951 4.756900 27 C 6.215486 6.259358 3.860254 4.830836 4.261886 28 H 2.143181 1.082483 6.310556 7.186272 6.318383 29 H 3.866607 3.384174 4.370737 5.588437 4.616878 30 H 2.149080 3.387206 2.522698 3.332486 3.212602 31 H 7.148851 7.235563 4.589498 5.954567 5.837483 32 H 6.968103 7.344365 3.476566 4.544870 4.687958 33 H 6.042730 5.851685 4.491690 5.589798 4.845309 34 H 4.924791 5.009848 3.565896 5.292115 5.049252 35 H 5.474663 5.965052 2.815250 4.558044 4.839316 36 H 3.389867 2.148576 6.092267 7.173827 6.108673 37 H 1.082069 2.146113 4.949141 5.613463 5.144002 38 H 7.207288 7.230527 4.645491 5.342377 4.779935 39 O 6.652522 7.475646 2.827069 1.688800 2.352573 40 O 6.122059 7.256067 2.442971 1.722053 3.239983 41 C 7.658957 8.566587 3.499083 2.591545 3.669186 42 C 7.158017 8.185801 2.985827 2.562890 3.963320 43 H 8.347854 9.312085 4.386097 3.139044 4.225967 44 H 8.309125 9.113084 4.039460 3.466963 4.337302 45 H 8.019988 9.109585 3.979947 3.516601 4.977951 46 H 6.977780 7.917937 2.703474 2.975519 4.190221 11 12 13 14 15 11 C 0.000000 12 C 2.709621 0.000000 13 C 6.188004 5.120506 0.000000 14 C 7.214627 6.359521 1.401673 0.000000 15 C 6.773366 5.379840 1.396839 2.384927 0.000000 16 C 8.521267 7.531627 2.436646 1.388924 2.763580 17 C 8.149165 6.725382 2.438316 2.769254 1.390937 18 C 8.938063 7.693350 2.821892 2.407777 2.404519 19 H 7.118143 6.543026 2.142187 1.082064 3.366549 20 H 6.305164 4.718514 2.143607 3.372413 1.085659 21 H 9.338036 8.469169 3.413629 2.146726 3.847236 22 H 8.722290 7.154381 3.414290 3.852716 2.149747 23 H 10.005316 8.721107 3.905087 3.390863 3.388656 24 H 3.303773 1.093306 4.645793 5.787191 5.044588 25 H 3.566993 1.088332 5.200881 6.531517 5.171826 26 C 1.535739 2.463652 6.747546 7.774020 7.340718 27 C 2.458689 1.536236 6.563588 7.739487 6.903992 28 H 6.515022 6.561458 7.381474 8.511857 6.852921 29 H 3.297571 3.077473 6.784227 8.110919 6.686527 30 H 4.189097 4.381036 3.753455 4.759806 3.946591 31 H 2.178436 3.437087 7.824327 8.828846 8.421497 32 H 2.162611 2.763015 6.461164 7.358853 7.209758 33 H 2.765150 2.172481 7.218743 8.464140 7.414401 34 H 1.092465 3.258590 6.909041 7.995183 7.353801 35 H 1.088715 3.594209 6.266563 7.132232 7.021059 36 H 5.449622 5.346930 7.887022 9.191138 7.471262 37 H 6.034672 6.196180 5.519950 6.449047 5.183753 38 H 3.430972 2.174268 7.064220 8.199596 7.402668 39 O 4.739542 3.403748 3.120326 3.850627 3.999832 40 O 4.909957 4.761385 2.639837 2.857242 3.973648 41 C 5.240358 4.457977 3.857916 4.151383 4.988061 42 C 4.844416 4.819455 3.828184 3.980069 5.133283 43 H 6.316459 5.378986 3.894072 3.886352 5.019040 44 H 5.221615 4.492728 4.893133 5.240460 5.951881 45 H 5.744865 5.898231 4.457268 4.274534 5.827566 46 H 3.999318 4.446190 4.537904 4.877848 5.764058 16 17 18 19 20 16 C 0.000000 17 C 2.398961 0.000000 18 C 1.389763 1.387843 0.000000 19 H 2.142352 3.851302 3.386073 0.000000 20 H 3.848988 2.140549 3.382416 4.267966 0.000000 21 H 1.083681 3.382065 2.146377 2.466976 4.932609 22 H 3.383138 1.083490 2.146000 4.934765 2.462759 23 H 2.150114 2.148113 1.083223 4.281804 4.277806 24 H 6.973032 6.374282 7.229027 5.910976 4.532641 25 H 7.575103 6.438274 7.538865 6.882752 4.349704 26 C 9.096148 8.730045 9.525182 7.649622 6.846544 27 C 8.966595 8.257096 9.199124 7.804999 6.250241 28 H 9.102009 7.554078 8.671744 9.091018 6.105921 29 H 9.143665 7.899020 9.054354 8.446526 5.810575 30 H 5.709046 5.039612 5.833008 5.075809 3.641676 31 H 10.161745 9.811015 10.607852 8.663182 7.909978 32 H 8.708560 8.586960 9.259127 7.123633 6.849208 33 H 9.649075 8.741187 9.776108 8.604414 6.653747 34 H 9.254279 8.701798 9.572946 7.971283 6.788912 35 H 8.468880 8.374132 9.025330 6.896584 6.700916 36 H 9.997745 8.429180 9.659201 9.692210 6.546559 37 H 7.015053 5.853566 6.752417 6.972581 4.744430 38 H 9.405216 8.722320 9.641794 8.248837 6.766910 39 O 5.075296 5.199856 5.650047 3.778015 4.042906 40 O 4.235101 5.062642 5.170810 2.350963 4.385404 41 C 5.394528 6.074811 6.245394 3.709982 5.236232 42 C 5.318811 6.238532 6.317300 3.320300 5.464783 43 H 4.968453 5.912627 5.888514 3.399468 5.435726 44 H 6.466410 7.068354 7.289836 4.785389 6.091055 45 H 5.509858 6.796854 6.663722 3.399204 6.297709 46 H 6.249867 6.971034 7.179996 4.278983 5.936702 21 22 23 24 25 21 H 0.000000 22 H 4.280120 0.000000 23 H 2.476032 2.475926 0.000000 24 H 7.861916 6.893774 8.260471 0.000000 25 H 8.573989 6.712748 8.513609 1.764507 0.000000 26 C 9.906337 9.297400 10.597340 2.879898 3.425215 27 C 9.865321 8.687904 10.236336 2.185522 2.222223 28 H 10.056410 7.421822 9.352385 7.381381 6.124315 29 H 10.148854 8.068766 10.002058 4.151494 2.830993 30 H 6.590524 5.528063 6.779169 4.721534 4.499396 31 H 10.955017 10.366149 11.681030 3.893846 4.304139 32 H 9.448064 9.244878 10.335804 2.750766 3.825639 33 H 10.590232 9.072900 10.792433 3.068919 2.461489 34 H 10.105956 9.185399 10.618734 4.071278 3.895507 35 H 9.198808 9.039595 10.094978 3.985160 4.506074 36 H 11.020031 8.355859 10.465466 6.350770 4.855203 37 H 7.885386 5.955762 7.464164 6.746038 5.989372 38 H 10.282521 9.143600 10.662371 2.434009 2.703799 39 O 5.804028 5.996144 6.680999 2.458968 3.915877 40 O 4.785116 6.049865 6.209471 4.201790 5.371917 41 C 5.902665 6.981725 7.242631 3.514999 5.145601 42 C 5.757201 7.216917 7.336120 4.120514 5.608820 43 H 5.345393 6.847863 6.807765 4.389600 5.954244 44 H 6.956132 7.931169 8.278292 3.524863 5.272169 45 H 5.747658 7.827439 7.618413 5.182611 6.699695 46 H 6.740821 7.900323 8.225574 3.897874 5.366505 26 27 28 29 30 26 C 0.000000 27 C 1.531161 0.000000 28 H 7.661022 7.274854 0.000000 29 H 3.865680 3.218681 4.274772 0.000000 30 H 5.424718 5.482416 4.281133 4.295545 0.000000 31 H 1.088930 2.189256 8.232893 4.338232 6.312574 32 H 1.093068 2.159117 8.410653 4.789083 5.682198 33 H 2.157816 1.092832 6.801184 2.553927 5.689482 34 H 2.178053 2.839063 5.983618 2.763165 4.403970 35 H 2.223332 3.430166 6.980885 4.238338 4.272097 36 H 6.267094 5.671205 2.471536 2.461462 4.948658 37 H 7.336055 7.205008 2.471319 4.948670 2.472707 38 H 2.186229 1.089117 8.228934 4.131022 6.430312 39 O 4.630192 4.500845 8.493220 6.164508 4.876533 40 O 5.422611 5.807380 8.219005 6.776255 4.000074 41 C 5.064089 5.277715 9.596766 7.232168 5.710143 42 C 5.036973 5.589862 9.201603 7.178847 5.073500 43 H 6.144168 6.275411 10.310089 8.164107 6.379966 44 H 4.752906 5.024573 10.170174 7.398025 6.434171 45 H 5.935645 6.597526 10.103472 8.222243 5.892709 46 H 4.195092 4.976791 8.958511 6.665111 4.971235 31 32 33 34 35 31 H 0.000000 32 H 1.763016 0.000000 33 H 2.473314 3.055936 0.000000 34 H 2.449249 3.062710 2.709564 0.000000 35 H 2.688560 2.466705 3.824931 1.768222 0.000000 36 H 6.668104 7.187731 4.940507 4.745248 6.195007 37 H 8.094815 7.817259 7.090219 5.855166 6.222732 38 H 2.604927 2.474320 1.759754 3.858832 4.308200 39 O 5.655190 4.033358 5.451916 5.711973 4.923552 40 O 6.392658 4.875690 6.644695 5.837885 4.625232 41 C 5.978847 4.231373 6.308708 6.301049 5.172241 42 C 5.913023 4.260889 6.548498 5.885481 4.492574 43 H 7.056640 5.304926 7.301796 7.367658 6.236038 44 H 5.553796 3.799062 6.105278 6.299600 5.181829 45 H 6.731804 5.095614 7.567776 6.778904 5.258687 46 H 4.990622 3.411968 5.912275 5.050154 3.545409 36 37 38 39 40 36 H 0.000000 37 H 4.284166 0.000000 38 H 6.536252 8.189792 0.000000 39 O 8.087159 7.167915 4.679781 0.000000 40 O 8.379663 6.364182 6.317981 2.447351 0.000000 41 C 9.235347 8.113062 5.384790 1.414922 2.329033 42 C 9.062387 7.519656 5.938407 2.353107 1.400050 43 H 10.079767 8.713129 6.317038 2.060362 2.767919 44 H 9.567629 8.856248 4.960685 2.060164 3.273964 45 H 10.071658 8.294573 6.906409 3.292304 2.055741 46 H 8.649008 7.434926 5.385273 2.798993 2.065607 41 42 43 44 45 41 C 0.000000 42 C 1.528293 0.000000 43 H 1.095957 2.168159 0.000000 44 H 1.092890 2.192378 1.776095 0.000000 45 H 2.185281 1.093224 2.412323 2.706922 0.000000 46 H 2.168978 1.099730 3.055765 2.416746 1.776070 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3007064 0.1779388 0.1256498 Leave Link 202 at Mon Mar 12 18:38:17 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2333.3531911477 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035632242 Hartrees. Nuclear repulsion after empirical dispersion term = 2333.3496279235 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 249 GePol: Fraction of low-weight points (<1% of avg) = 6.71% GePol: Cavity surface area = 401.690 Ang**2 GePol: Cavity volume = 505.847 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085212046 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2333.3411067188 Hartrees. Leave Link 301 at Mon Mar 12 18:38:17 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= 61075 NPrTT= 188181 LenC2= 52029 LenP2D= 111033. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 18:38:20 2018, MaxMem= 3087007744 cpu: 40.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 18:38:21 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000022 0.000017 0.000161 Rot= 1.000000 -0.000006 0.000022 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= -1555.74974335598 Leave Link 401 at Mon Mar 12 18:38:31 2018, MaxMem= 3087007744 cpu: 117.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 3261. Iteration 1 A*A^-1 deviation from orthogonality is 9.57D-15 for 2405 1160. Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 3261. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-10 for 2074 2055. Iteration 2 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2082. Iteration 2 A*A^-1 deviation from orthogonality is 1.42D-14 for 1450 566. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 311. Iteration 2 A^-1*A deviation from orthogonality is 7.72D-16 for 2050 111. E= -1556.37030350640 DIIS: error= 2.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37030350640 IErMin= 1 ErrMin= 2.28D-04 ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.39D-04 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= 0.693 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=1.40D-03 OVMax= 2.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 E= -1556.37047609841 Delta-E= -0.000172592008 Rises=F Damp=F DIIS: error= 8.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37047609841 IErMin= 2 ErrMin= 8.11D-05 ErrMax= 8.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-01 0.954D+00 Coeff: 0.461D-01 0.954D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=6.62D-04 DE=-1.73D-04 OVMax= 9.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.33D-06 CP: 1.00D+00 1.08D+00 E= -1556.37048112920 Delta-E= -0.000005030784 Rises=F Damp=F DIIS: error= 9.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37048112920 IErMin= 2 ErrMin= 8.11D-05 ErrMax= 9.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.528D+00 0.528D+00 Coeff: -0.561D-01 0.528D+00 0.528D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=4.05D-04 DE=-5.03D-06 OVMax= 4.91D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 1.12D+00 6.64D-01 E= -1556.37049039843 Delta-E= -0.000009269230 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37049039843 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.521D-01 0.154D+00 0.811D+00 Coeff: -0.176D-01 0.521D-01 0.154D+00 0.811D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=8.61D-05 DE=-9.27D-06 OVMax= 1.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.42D-07 CP: 1.00D+00 1.13D+00 7.25D-01 1.08D+00 E= -1556.37049071957 Delta-E= -0.000000321142 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37049071957 IErMin= 5 ErrMin= 4.03D-06 ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-03-0.282D-01 0.325D-02 0.229D+00 0.796D+00 Coeff: -0.803D-03-0.282D-01 0.325D-02 0.229D+00 0.796D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=3.79D-05 DE=-3.21D-07 OVMax= 4.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.13D+00 7.41D-01 1.14D+00 9.98D-01 E= -1556.37049074988 Delta-E= -0.000000030317 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37049074988 IErMin= 6 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.169D-01-0.141D-01 0.122D-01 0.345D+00 0.673D+00 Coeff: 0.127D-02-0.169D-01-0.141D-01 0.122D-01 0.345D+00 0.673D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.48D-05 DE=-3.03D-08 OVMax= 2.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.56D-08 CP: 1.00D+00 1.13D+00 7.47D-01 1.16D+00 1.06D+00 CP: 1.04D+00 E= -1556.37049075538 Delta-E= -0.000000005493 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37049075538 IErMin= 7 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 5.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-03-0.418D-02-0.654D-02-0.192D-01 0.720D-01 0.297D+00 Coeff-Com: 0.660D+00 Coeff: 0.577D-03-0.418D-02-0.654D-02-0.192D-01 0.720D-01 0.297D+00 Coeff: 0.660D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=4.22D-06 DE=-5.49D-09 OVMax= 7.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.86D-08 CP: 1.00D+00 1.13D+00 7.47D-01 1.16D+00 1.09D+00 CP: 1.10D+00 9.00D-01 E= -1556.37049075614 Delta-E= -0.000000000762 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37049075614 IErMin= 8 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 5.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04 0.135D-02-0.131D-03-0.972D-02-0.277D-01 0.381D-02 Coeff-Com: 0.223D+00 0.810D+00 Coeff: 0.108D-04 0.135D-02-0.131D-03-0.972D-02-0.277D-01 0.381D-02 Coeff: 0.223D+00 0.810D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=2.42D-06 DE=-7.62D-10 OVMax= 2.69D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.99D-09 CP: 1.00D+00 1.13D+00 7.47D-01 1.17D+00 1.10D+00 CP: 1.14D+00 1.00D+00 1.02D+00 E= -1556.37049075607 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 8.34D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37049075614 IErMin= 9 ErrMin= 8.34D-08 ErrMax= 8.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-12 BMatP= 4.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-04 0.814D-03 0.383D-03-0.274D-02-0.156D-01-0.161D-01 Coeff-Com: 0.485D-01 0.319D+00 0.666D+00 Coeff: -0.312D-04 0.814D-03 0.383D-03-0.274D-02-0.156D-01-0.161D-01 Coeff: 0.485D-01 0.319D+00 0.666D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=5.39D-07 DE= 7.32D-11 OVMax= 6.97D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37049076 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0037 KE= 1.550692143512D+03 PE=-8.324929334041D+03 EE= 2.884525593054D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 19:00:33 2018, MaxMem= 3087007744 cpu: 15794.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 19:00:33 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.46083494D+02 Leave Link 801 at Mon Mar 12 19:00:33 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 19:00:33 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 Mon Mar 12 19:00:34 2018, MaxMem= 3087007744 cpu: 4.7 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 19:00:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 19:00:34 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= 61075 NPrTT= 188181 LenC2= 52029 LenP2D= 111033. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 303 Leave Link 701 at Mon Mar 12 19:01:00 2018, MaxMem= 3087007744 cpu: 311.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 19:01:00 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 Mon Mar 12 19:06:45 2018, MaxMem= 3087007744 cpu: 4128.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.25423407D+00 1.26735202D+00 3.73964690D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001000813 0.000451481 -0.000363313 2 6 -0.000358298 0.000085614 -0.000055433 3 6 -0.000041537 -0.000027946 0.000055072 4 6 -0.000240988 0.000266451 -0.000283190 5 6 0.000071034 0.000032429 0.000091216 6 6 -0.000071703 0.000295286 -0.000249033 7 6 0.000081175 0.000141828 -0.000054771 8 8 0.001654591 0.000750660 0.000961970 9 14 -0.001559985 -0.001235510 -0.001327931 10 1 0.000330327 0.000027488 -0.000758871 11 6 -0.000659828 0.000092118 0.000071489 12 6 -0.000048383 0.000009712 0.000070251 13 6 0.000124269 -0.000021014 0.000168362 14 6 0.000284497 0.000214360 0.000323727 15 6 0.000356537 -0.000132830 0.000061016 16 6 0.000256468 0.000476821 0.000535775 17 6 0.000389842 0.000090769 0.000257743 18 6 0.000359803 0.000490110 0.000495951 19 1 -0.000000536 -0.000029706 0.000002352 20 1 -0.000035229 0.000000495 0.000012626 21 1 0.000017993 -0.000036302 -0.000067125 22 1 -0.000012751 -0.000011472 -0.000027675 23 1 -0.000026101 -0.000015503 -0.000028561 24 1 -0.000014522 -0.000017194 -0.000024114 25 1 -0.000018265 0.000005655 0.000031857 26 6 -0.000568686 -0.000082455 0.000446713 27 6 -0.000106040 -0.000135463 0.000471146 28 1 -0.000013671 -0.000012655 -0.000002146 29 1 -0.000000463 -0.000007342 -0.000002379 30 1 -0.000004772 -0.000009897 0.000025401 31 1 -0.000001645 0.000034821 -0.000016151 32 1 0.000061109 -0.000015534 -0.000036487 33 1 0.000001418 0.000011992 -0.000009011 34 1 -0.000113616 0.000017017 -0.000091862 35 1 -0.000033586 -0.000118334 0.000166136 36 1 -0.000018055 -0.000020189 -0.000010908 37 1 0.000000908 -0.000024347 0.000012255 38 1 -0.000011014 0.000016983 -0.000000846 39 8 0.000386633 -0.000220568 -0.000094999 40 8 0.000215428 -0.000644133 -0.000314855 41 6 0.000299119 -0.000298755 -0.000242121 42 6 0.000083026 -0.000423898 -0.000251681 43 1 -0.000026676 0.000023222 0.000013177 44 1 -0.000007079 0.000018789 0.000000083 45 1 -0.000011935 -0.000012937 0.000015925 46 1 0.000032000 -0.000000119 0.000023222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654591 RMS 0.000350537 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 19:06:45 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 24 Step number 1 out of a maximum of 500 Point Number: 24 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.848015 -0.063045 0.335470 2 6 1.836361 1.719818 0.491226 3 6 2.901525 2.479696 0.009210 4 6 0.754798 2.339153 1.109472 5 6 2.880833 3.857479 0.147855 6 6 0.741801 3.719960 1.248645 7 6 1.801651 4.475846 0.769419 8 8 0.515827 -0.627948 0.849791 9 14 -0.959740 -1.000378 -0.192353 10 1 -0.341126 -0.024266 -1.191970 11 6 3.257640 -0.785249 1.217604 12 6 2.342863 -0.602570 -1.326380 13 6 -2.678850 -0.178246 -0.419780 14 6 -3.862733 -0.758936 0.055518 15 6 -2.810866 0.938735 -1.248081 16 6 -5.111048 -0.265424 -0.301223 17 6 -4.054472 1.454433 -1.597662 18 6 -5.210721 0.844222 -1.132002 19 1 -3.792683 -1.621143 0.705559 20 1 -1.915021 1.405614 -1.645750 21 1 -6.009375 -0.745488 0.068792 22 1 -4.121393 2.323412 -2.241361 23 1 -6.182893 1.230942 -1.412541 24 1 1.645530 -1.398887 -1.600102 25 1 2.243019 0.197008 -2.057935 26 6 3.839553 -1.799371 0.221899 27 6 3.771015 -1.143618 -1.160035 28 1 1.788605 5.552861 0.877297 29 1 3.745407 2.001536 -0.476471 30 1 -0.071728 1.743926 1.476688 31 1 4.855922 -2.077791 0.496207 32 1 3.231348 -2.707587 0.227246 33 1 4.494710 -0.326427 -1.212457 34 1 3.976493 0.010647 1.425643 35 1 2.935037 -1.211581 2.166008 36 1 3.704477 4.450089 -0.228061 37 1 -0.099053 4.203668 1.728086 38 1 4.011368 -1.845856 -1.957072 39 8 -0.560597 -2.364920 -1.103810 40 8 -1.505411 -1.973280 1.119582 41 6 -0.855685 -3.578136 -0.438203 42 6 -0.914953 -3.240887 1.051237 43 1 -1.824023 -3.960119 -0.781032 44 1 -0.088963 -4.322372 -0.667673 45 1 -1.507793 -3.969554 1.610455 46 1 0.098864 -3.224382 1.477042 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26443 NET REACTION COORDINATE UP TO THIS POINT = 6.44070 # 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 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 12 19:06:45 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 1.845876 -0.060151 0.334648 2 6 0 1.833302 1.722300 0.489000 3 6 0 2.900516 2.480703 0.009594 4 6 0 0.751199 2.342880 1.105189 5 6 0 2.881773 3.858373 0.148864 6 6 0 0.740207 3.723694 1.245009 7 6 0 1.802349 4.478096 0.768579 8 8 0 0.518968 -0.623236 0.856781 9 14 0 -0.964392 -1.006647 -0.200536 10 1 0 -0.335768 -0.046415 -1.220067 11 6 0 3.251158 -0.783174 1.220001 12 6 0 2.342283 -0.602255 -1.325879 13 6 0 -2.677111 -0.178222 -0.418313 14 6 0 -3.860436 -0.756116 0.060585 15 6 0 -2.806762 0.937620 -1.247937 16 6 0 -5.107964 -0.259063 -0.293580 17 6 0 -4.049543 1.456649 -1.594453 18 6 0 -5.206209 0.850472 -1.124699 19 1 0 -3.790674 -1.617547 0.711705 20 1 0 -1.910098 1.399590 -1.649488 21 1 0 -6.006773 -0.734043 0.081491 22 1 0 -4.114891 2.325674 -2.238167 23 1 0 -6.177654 1.242498 -1.399981 24 1 0 1.644588 -1.397578 -1.601502 25 1 0 2.246285 0.197227 -2.058006 26 6 0 3.832443 -1.800263 0.227489 27 6 0 3.769363 -1.145241 -1.154848 28 1 0 1.790889 5.555117 0.876853 29 1 0 3.744806 2.001340 -0.474180 30 1 0 -0.077943 1.749186 1.469192 31 1 0 4.846644 -2.082185 0.505742 32 1 0 3.220629 -2.706239 0.232075 33 1 0 4.494537 -0.329151 -1.204713 34 1 0 3.970412 0.011602 1.428376 35 1 0 2.923695 -1.206990 2.168397 36 1 0 3.707382 4.449772 -0.224645 37 1 0 -0.101421 4.209018 1.721572 38 1 0 4.011051 -1.848445 -1.950534 39 8 0 -0.557674 -2.371221 -1.106433 40 8 0 -1.502889 -1.978981 1.114581 41 6 0 -0.851250 -3.584673 -0.441878 42 6 0 -0.912168 -3.246751 1.047225 43 1 0 -1.817915 -3.969509 -0.786221 44 1 0 -0.082511 -4.327271 -0.670706 45 1 0 -1.504432 -3.976483 1.605868 46 1 0 0.101683 -3.229907 1.473245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789166 0.000000 3 C 2.770175 1.394257 0.000000 4 C 2.750747 1.391314 2.416379 0.000000 5 C 4.057392 2.403703 1.384818 2.783993 0.000000 6 C 4.045831 2.402495 2.781765 1.387918 2.409559 7 C 4.559154 2.770114 2.402418 2.403616 1.390417 8 O 1.533092 2.713720 4.002991 2.985545 5.115546 9 Si 3.013284 3.968590 5.209921 3.983403 6.211560 10 H 2.678973 3.279349 4.286249 3.506714 5.241556 11 C 1.811472 2.970198 3.498704 4.004396 4.777838 12 C 1.815942 2.992725 3.405839 4.137083 4.728965 13 C 4.586752 4.977854 6.193780 4.519992 6.893256 14 C 5.755125 6.224527 7.496003 5.653508 8.170598 15 C 5.014695 5.016261 6.044462 4.491219 6.545325 16 C 6.984993 7.260813 8.469592 6.561742 8.999163 17 C 6.385771 6.246537 7.205899 5.578584 7.539932 18 C 7.258845 7.274533 8.346453 6.533789 8.722665 19 H 5.859893 6.544714 7.877858 6.038909 8.650089 20 H 4.491656 4.323230 5.202246 3.944685 5.678178 21 H 7.885576 8.225963 9.469930 7.495706 10.005052 22 H 6.916811 6.571339 7.368338 5.903995 7.549860 23 H 8.311610 8.244628 9.270018 7.449545 9.555885 24 H 2.361758 3.760246 4.383384 4.702696 5.676216 25 H 2.439541 2.997272 3.149167 4.104255 4.321818 26 C 2.643089 4.058744 4.386642 5.237371 5.738476 27 C 2.663798 3.830582 3.906186 5.136542 5.246297 28 H 5.641653 3.852624 3.381631 3.384015 2.144513 29 H 2.917171 2.158570 1.084735 3.401873 2.140462 30 H 2.874364 2.148105 3.396581 1.082796 3.866762 31 H 3.622500 4.853310 4.985331 6.059143 6.267241 32 H 2.983664 4.647865 5.201571 5.688059 6.573878 33 H 3.075289 3.762883 3.451191 5.146647 4.687060 34 H 2.390617 2.894159 3.042052 3.987812 4.197610 35 H 2.416520 3.548249 4.273177 4.295547 5.453271 36 H 4.910949 3.385346 2.140825 3.866067 1.082078 37 H 4.892988 3.383216 3.863880 2.142279 3.390547 38 H 3.620502 4.841915 4.880258 6.126279 6.184700 39 O 3.632466 5.001909 6.061828 5.369094 7.225884 40 O 3.937566 5.022052 6.363942 4.874371 7.364277 41 C 4.505522 6.019744 7.146214 6.332231 8.347657 42 C 4.274224 5.704446 6.958231 5.832164 8.104556 43 H 5.473827 6.881444 8.031323 7.072767 9.178082 44 H 4.789334 6.450781 7.463898 6.952682 8.744337 45 H 5.308315 6.698059 7.977901 6.728514 9.096516 46 H 3.792884 5.337753 6.525858 5.622570 7.728299 6 7 8 9 10 6 C 0.000000 7 C 1.387174 0.000000 8 O 4.369836 5.261030 0.000000 9 Si 5.231767 6.219039 1.861526 0.000000 10 H 4.631203 5.384929 2.318749 1.535141 0.000000 11 C 5.159201 5.475746 2.760865 4.454069 4.400317 12 C 5.281093 5.521616 2.844103 3.516252 2.737172 13 C 5.446985 6.569290 3.469700 1.914973 2.478320 14 C 6.529737 7.743730 4.453174 2.918565 3.816677 15 C 5.153443 6.151846 4.233980 2.876031 2.659871 16 C 7.240906 8.445193 5.754851 4.211500 4.865948 17 C 6.011967 6.996978 5.586212 4.186764 4.023865 18 C 7.016465 8.115666 6.235040 4.721863 4.953251 19 H 7.024397 8.272968 4.425236 3.032038 4.258706 20 H 4.561106 5.395045 4.034051 2.963747 2.180331 21 H 8.169880 9.413866 6.572568 5.057615 5.858941 22 H 6.136688 6.977619 6.304555 5.018162 4.576582 23 H 7.810833 8.879876 7.308808 5.803053 5.985090 24 H 5.928571 6.337643 2.812434 2.987023 2.427539 25 H 5.061042 5.149030 3.486082 3.899737 2.725527 26 C 6.411815 6.620563 3.572187 4.880846 4.748198 27 C 6.216239 6.260242 3.858006 4.830979 4.250150 28 H 2.143264 1.082510 6.307949 7.197853 6.347984 29 H 3.866488 3.384067 4.366450 5.594587 4.626092 30 H 2.149025 3.387227 2.521851 3.341915 3.243882 31 H 7.149656 7.236996 4.580453 5.951785 5.829252 32 H 6.965814 7.342617 3.468161 4.537639 4.672403 33 H 6.043317 5.852468 4.487917 5.591715 4.838597 34 H 4.924173 5.008533 3.555589 5.295515 5.055770 35 H 5.471006 5.961301 2.800682 4.557323 4.842801 36 H 3.389867 2.148592 6.088586 7.183214 6.128101 37 H 1.082123 2.145912 4.948072 5.625155 5.178500 38 H 7.208235 7.231672 4.645084 5.340988 4.761905 39 O 6.660463 7.483216 2.840567 1.687641 2.338136 40 O 6.129356 7.262105 2.447940 1.721901 3.247702 41 C 7.667500 8.574091 3.511997 2.591769 3.659313 42 C 7.166350 8.192650 2.994538 2.564703 3.964216 43 H 8.357946 9.321252 4.399775 3.138484 4.216118 44 H 8.316542 9.119141 4.051527 3.467754 4.323386 45 H 8.028782 9.116784 3.987423 3.517763 4.979671 46 H 6.986586 7.924780 2.710884 2.980091 4.192842 11 12 13 14 15 11 C 0.000000 12 C 2.709297 0.000000 13 C 6.180163 5.118378 0.000000 14 C 7.205536 6.357646 1.401271 0.000000 15 C 6.763893 5.374938 1.396492 2.385623 0.000000 16 C 8.511201 7.529250 2.435394 1.388821 2.763761 17 C 8.138685 6.720614 2.437146 2.769701 1.390672 18 C 8.927120 7.689643 2.820201 2.407723 2.404189 19 H 7.109285 6.541844 2.142107 1.082076 3.367070 20 H 6.295791 4.711140 2.143266 3.372719 1.085664 21 H 9.327803 8.467868 3.412535 2.146553 3.847324 22 H 8.711059 7.148436 3.413001 3.853107 2.149058 23 H 9.993506 8.717679 3.903322 3.390754 3.388064 24 H 3.304458 1.093291 4.643689 5.786129 5.039115 25 H 3.565990 1.088300 5.202824 6.533707 5.170849 26 C 1.535396 2.463484 6.739612 7.765210 7.331571 27 C 2.457547 1.536439 6.560079 7.735795 6.898725 28 H 6.513376 6.562719 7.383201 8.510900 6.853787 29 H 3.296583 3.077526 6.781934 8.107356 6.682308 30 H 4.190209 4.381687 3.746098 4.750575 3.935465 31 H 2.177882 3.437565 7.815743 8.818722 8.412446 32 H 2.162200 2.761424 6.449590 7.346691 7.197055 33 H 2.762493 2.172894 7.216214 8.461019 7.410503 34 H 1.091978 3.257844 6.901874 7.986390 7.345084 35 H 1.089177 3.593564 6.254475 7.118328 7.007769 36 H 5.447831 5.347821 7.887813 9.189912 7.471038 37 H 6.034346 6.197337 5.519162 6.445278 5.180626 38 H 3.429947 2.174391 7.061789 8.197444 7.398540 39 O 4.737235 3.403989 3.126463 3.857296 4.003356 40 O 4.903268 4.757790 2.640321 2.857330 3.973429 41 C 5.238320 4.458130 3.865001 4.160337 4.992484 42 C 4.840698 4.818344 3.831279 3.983592 5.134805 43 H 6.314520 5.379301 3.904796 3.900624 5.027019 44 H 5.220034 4.492730 4.900026 5.249824 5.955990 45 H 5.741233 5.897268 4.460859 4.278950 5.829980 46 H 3.996228 4.445216 4.540096 4.879922 5.764735 16 17 18 19 20 16 C 0.000000 17 C 2.399207 0.000000 18 C 1.389776 1.387803 0.000000 19 H 2.142740 3.851761 3.386332 0.000000 20 H 3.849151 2.140914 3.382497 4.267893 0.000000 21 H 1.083578 3.382110 2.146272 2.467559 4.932689 22 H 3.383560 1.083440 2.146394 4.935165 2.462781 23 H 2.150126 2.147682 1.083130 4.282143 4.277730 24 H 6.971645 6.369442 7.225960 5.911124 4.523521 25 H 7.576700 6.437272 7.539062 6.885461 4.346042 26 C 9.087227 8.720817 9.515884 7.640665 6.836583 27 C 8.962925 8.252174 9.194818 7.801362 6.243164 28 H 9.097735 7.550857 8.665984 9.090007 6.111310 29 H 9.138576 7.893261 9.048112 8.443111 5.807011 30 H 5.695748 5.024451 5.816792 5.068831 3.633892 31 H 10.151695 9.801853 10.598051 8.652258 7.900717 32 H 8.696577 8.574454 9.246764 7.111516 6.835384 33 H 9.645886 8.737407 9.772532 8.601008 6.648738 34 H 9.244204 8.691683 9.562023 7.962550 6.780867 35 H 8.453842 8.359430 9.009604 6.882823 6.688501 36 H 9.994409 8.426449 9.654904 9.690715 6.549036 37 H 7.006429 5.844589 6.740915 6.969883 4.746392 38 H 9.403620 8.719153 9.639712 8.246681 6.760204 39 O 5.082036 5.204220 5.655840 3.784963 4.042644 40 O 4.235281 5.062398 5.170567 2.350936 4.384135 41 C 5.403822 6.080497 6.253194 3.720289 5.236636 42 C 5.322476 6.240478 6.320070 3.324556 5.464120 43 H 4.983426 5.922550 5.901468 3.415741 5.438837 44 H 6.476706 7.074206 7.298453 4.796263 6.090568 45 H 5.514758 6.799895 6.667731 3.404556 6.297941 46 H 6.252041 6.971891 7.181401 4.281365 5.935568 21 22 23 24 25 21 H 0.000000 22 H 4.280409 0.000000 23 H 2.476019 2.476049 0.000000 24 H 7.862320 6.887638 8.258213 0.000000 25 H 8.576577 6.710239 8.514009 1.764607 0.000000 26 C 9.897895 9.287784 10.588158 2.879943 3.424814 27 C 9.862579 8.682298 10.232524 2.185828 2.222089 28 H 10.049361 7.416932 9.342395 7.382656 6.125991 29 H 10.143194 8.061741 9.994406 4.151435 2.829999 30 H 6.575954 5.511243 6.759835 4.722118 4.500192 31 H 10.945051 10.356996 11.671352 3.893883 4.304694 32 H 9.437012 9.232124 10.323946 2.749274 3.824125 33 H 10.587529 9.068538 10.789063 3.069395 2.461670 34 H 10.095262 9.174454 10.606506 4.071291 3.893832 35 H 9.183252 9.024368 10.078089 3.985546 4.504796 36 H 11.015011 8.351887 10.458584 6.351563 4.855940 37 H 7.873810 5.944278 7.447478 6.747243 5.990943 38 H 10.282404 9.139855 10.661462 2.434184 2.703835 39 O 5.812418 5.999620 6.687998 2.458258 3.919770 40 O 4.785616 6.049259 6.209217 4.197827 5.371917 41 C 5.914341 6.986431 7.251905 3.515298 5.148724 42 C 5.762061 7.218252 7.339449 4.119733 5.610639 43 H 5.363553 6.856645 6.822686 4.389583 5.957923 44 H 6.969503 7.935912 8.288844 3.525954 5.274369 45 H 5.753974 7.829960 7.623115 5.182113 6.701619 46 H 6.743853 7.900542 8.227266 3.897699 5.367895 26 27 28 29 30 26 C 0.000000 27 C 1.530977 0.000000 28 H 7.661019 7.275779 0.000000 29 H 3.866808 3.219454 4.274624 0.000000 30 H 5.425083 5.483161 4.281181 4.295775 0.000000 31 H 1.088811 2.189968 8.234303 4.341599 6.313414 32 H 1.093220 2.159023 8.408917 4.789035 5.679951 33 H 2.157253 1.092871 6.802002 2.554792 5.690063 34 H 2.178077 2.837561 5.982061 2.762187 4.405683 35 H 2.223717 3.429712 6.976920 4.236840 4.270561 36 H 6.267615 5.672150 2.471443 2.461399 4.948832 37 H 7.336145 7.205890 2.471107 4.948599 2.472857 38 H 2.185866 1.089048 8.230187 4.131750 6.430968 39 O 4.623685 4.497624 8.501530 6.166876 4.882800 40 O 5.411528 5.800179 8.226064 6.775354 4.006925 41 C 5.056595 5.273445 9.604984 7.233831 5.718413 42 C 5.027488 5.584103 9.209149 7.179453 5.082654 43 H 6.136757 6.271368 10.320261 8.166533 6.388886 44 H 4.745460 5.019626 10.176746 7.398533 6.442244 45 H 5.926052 6.591692 10.111478 8.222862 5.902273 46 H 4.185017 4.970371 8.965810 6.665641 4.982334 31 32 33 34 35 31 H 0.000000 32 H 1.763026 0.000000 33 H 2.474422 3.055773 0.000000 34 H 2.450098 3.062674 2.706285 0.000000 35 H 2.688516 2.466832 3.823089 1.768676 0.000000 36 H 6.670671 7.187073 4.941482 4.743313 6.191911 37 H 8.095729 7.815075 7.090906 5.855262 6.219656 38 H 2.605023 2.474745 1.760189 3.857261 4.308062 39 O 5.647061 4.022365 5.450187 5.710225 4.919337 40 O 6.379491 4.859974 6.638538 5.832488 4.615317 41 C 5.968371 4.219723 6.305377 6.299165 5.168861 42 C 5.900283 4.246957 6.543400 5.882324 4.486814 43 H 7.046098 5.293364 7.298931 7.366031 6.232507 44 H 5.542654 3.788601 6.100778 6.297472 5.180148 45 H 6.718244 5.082030 7.562409 6.775710 5.253079 46 H 4.976745 3.397435 5.906185 5.047422 3.541071 36 37 38 39 40 36 H 0.000000 37 H 4.284006 0.000000 38 H 6.537465 8.190827 0.000000 39 O 8.092849 7.176721 4.675366 0.000000 40 O 8.382680 6.373687 6.309953 2.445442 0.000000 41 C 9.240164 8.123077 5.378894 1.414315 2.329258 42 C 9.066111 7.529976 5.931266 2.351694 1.400260 43 H 10.086058 8.724888 6.311211 2.060405 2.770287 44 H 9.570723 8.865189 4.953765 2.059555 3.274017 45 H 10.075493 8.305675 6.899065 3.290865 2.057031 46 H 8.652247 7.445839 5.377162 2.797648 2.065940 41 42 43 44 45 41 C 0.000000 42 C 1.528179 0.000000 43 H 1.095952 2.168935 0.000000 44 H 1.093057 2.192519 1.775658 0.000000 45 H 2.184817 1.093328 2.412552 2.706973 0.000000 46 H 2.168326 1.099850 3.055659 2.415505 1.776110 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3002293 0.1782245 0.1256764 Leave Link 202 at Mon Mar 12 19:06:46 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2333.1714810433 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035644897 Hartrees. Nuclear repulsion after empirical dispersion term = 2333.1679165536 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3710 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.33% GePol: Cavity surface area = 401.631 Ang**2 GePol: Cavity volume = 505.918 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085213353 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2333.1593952184 Hartrees. Leave Link 301 at Mon Mar 12 19:06:46 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= 61075 NPrTT= 188181 LenC2= 52035 LenP2D= 111048. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 19:06:50 2018, MaxMem= 3087007744 cpu: 39.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 19:06:50 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000040 -0.000089 0.000050 Rot= 1.000000 0.000007 0.000023 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= -1555.74949366924 Leave Link 401 at Mon Mar 12 19:07:00 2018, MaxMem= 3087007744 cpu: 117.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 7.90D-15 for 2402 1158. Iteration 1 A^-1*A deviation from unit magnitude is 1.34D-14 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-08 for 1980 1896. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3147. Iteration 2 A*A^-1 deviation from orthogonality is 1.11D-14 for 2454 1977. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 73. Iteration 2 A^-1*A deviation from orthogonality is 7.26D-16 for 1867 1239. E= -1556.37038557355 DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37038557355 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.63D-04 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= 0.694 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=2.54D-03 OVMax= 3.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.94D-05 CP: 1.00D+00 E= -1556.37057146066 Delta-E= -0.000185887108 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37057146066 IErMin= 2 ErrMin= 6.47D-05 ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-06 BMatP= 1.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-02 0.997D+00 Coeff: 0.330D-02 0.997D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.36D-06 MaxDP=6.69D-04 DE=-1.86D-04 OVMax= 1.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.76D-06 CP: 1.00D+00 1.07D+00 E= -1556.37057772718 Delta-E= -0.000006266520 Rises=F Damp=F DIIS: error= 6.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37057772718 IErMin= 2 ErrMin= 6.47D-05 ErrMax= 6.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-06 BMatP= 9.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.511D+00 0.537D+00 Coeff: -0.480D-01 0.511D+00 0.537D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=2.90D-04 DE=-6.27D-06 OVMax= 5.75D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 1.09D+00 6.93D-01 E= -1556.37058464027 Delta-E= -0.000006913094 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37058464027 IErMin= 4 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 8.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.445D-01 0.190D+00 0.780D+00 Coeff: -0.150D-01 0.445D-01 0.190D+00 0.780D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=9.53D-07 MaxDP=6.37D-05 DE=-6.91D-06 OVMax= 1.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.56D-07 CP: 1.00D+00 1.09D+00 7.54D-01 1.02D+00 E= -1556.37058506229 Delta-E= -0.000000422020 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37058506229 IErMin= 5 ErrMin= 3.24D-06 ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 4.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-03-0.367D-01 0.140D-01 0.261D+00 0.762D+00 Coeff: -0.405D-03-0.367D-01 0.140D-01 0.261D+00 0.762D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=4.34D-05 DE=-4.22D-07 OVMax= 6.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 1.09D+00 7.75D-01 1.08D+00 9.14D-01 E= -1556.37058510384 Delta-E= -0.000000041553 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37058510384 IErMin= 6 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 3.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.185D-01-0.117D-01 0.291D-01 0.289D+00 0.711D+00 Coeff: 0.107D-02-0.185D-01-0.117D-01 0.291D-01 0.289D+00 0.711D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=9.64D-08 MaxDP=6.24D-06 DE=-4.16D-08 OVMax= 1.66D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.75D-08 CP: 1.00D+00 1.09D+00 7.79D-01 1.09D+00 9.59D-01 CP: 1.04D+00 E= -1556.37058510808 Delta-E= -0.000000004237 Rises=F Damp=F DIIS: error= 8.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37058510808 IErMin= 7 ErrMin= 8.88D-07 ErrMax= 8.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 4.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.453D-02-0.627D-02-0.111D-01 0.574D-01 0.305D+00 Coeff-Com: 0.659D+00 Coeff: 0.460D-03-0.453D-02-0.627D-02-0.111D-01 0.574D-01 0.305D+00 Coeff: 0.659D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=3.88D-06 DE=-4.24D-09 OVMax= 6.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 1.00D+00 1.09D+00 7.78D-01 1.10D+00 9.81D-01 CP: 1.09D+00 9.03D-01 E= -1556.37058510856 Delta-E= -0.000000000480 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37058510856 IErMin= 8 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04 0.146D-02-0.532D-03-0.100D-01-0.253D-01 0.376D-02 Coeff-Com: 0.262D+00 0.768D+00 Coeff: 0.113D-04 0.146D-02-0.532D-03-0.100D-01-0.253D-01 0.376D-02 Coeff: 0.262D+00 0.768D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.16D-06 DE=-4.80D-10 OVMax= 2.92D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.82D-09 CP: 1.00D+00 1.09D+00 7.78D-01 1.10D+00 9.85D-01 CP: 1.12D+00 9.97D-01 9.97D-01 E= -1556.37058510877 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37058510877 IErMin= 9 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 5.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-04 0.927D-03 0.230D-03-0.344D-02-0.146D-01-0.188D-01 Coeff-Com: 0.653D-01 0.320D+00 0.651D+00 Coeff: -0.264D-04 0.927D-03 0.230D-03-0.344D-02-0.146D-01-0.188D-01 Coeff: 0.653D-01 0.320D+00 0.651D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=2.99D-07 DE=-2.10D-10 OVMax= 7.40D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37058511 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0037 KE= 1.550693099275D+03 PE=-8.324580626362D+03 EE= 2.884357546760D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 19:29:09 2018, MaxMem= 3087007744 cpu: 15883.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 19:29:10 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.46319695D+02 Leave Link 801 at Mon Mar 12 19:29:10 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 19:29:10 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 Mon Mar 12 19:29:10 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 19:29:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 19:29:11 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= 61075 NPrTT= 188181 LenC2= 52035 LenP2D= 111048. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 302 Leave Link 701 at Mon Mar 12 19:29:37 2018, MaxMem= 3087007744 cpu: 312.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 19:29:37 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 Mon Mar 12 19:35:23 2018, MaxMem= 3087007744 cpu: 4146.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.16883082D+00 1.26749568D+00 3.57403477D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000186764 0.000645408 0.000022444 2 6 -0.000028502 0.000272059 -0.000211777 3 6 -0.000044858 0.000143276 0.000069497 4 6 -0.000301095 0.000301873 -0.000368488 5 6 0.000162233 0.000101598 0.000103263 6 6 -0.000140264 0.000324548 -0.000350958 7 6 0.000106889 0.000191347 -0.000070460 8 8 -0.003134251 -0.000151135 -0.001877834 9 14 0.002232244 -0.000519678 -0.000398145 10 1 -0.000553363 -0.000304588 0.001901011 11 6 -0.000340077 0.000184908 0.000352128 12 6 0.000095008 0.000019335 0.000046178 13 6 0.000380105 -0.000040188 -0.000309494 14 6 0.000120475 0.000251122 0.000430684 15 6 0.000291112 -0.000068033 -0.000103090 16 6 0.000192968 0.000664245 0.000722224 17 6 0.000427383 0.000253001 0.000241774 18 6 0.000378467 0.000611008 0.000648536 19 1 -0.000023247 -0.000014329 -0.000055789 20 1 -0.000110488 0.000049698 0.000046984 21 1 -0.000028459 -0.000139058 -0.000155285 22 1 -0.000111435 -0.000015698 -0.000055089 23 1 -0.000099712 -0.000125451 -0.000150881 24 1 0.000052442 0.000011358 0.000035638 25 1 -0.000022366 -0.000001717 -0.000014430 26 6 -0.000625869 -0.000164567 0.000575315 27 6 -0.000076330 -0.000224113 0.000433860 28 1 -0.000027697 -0.000028027 0.000010355 29 1 0.000011221 -0.000012846 -0.000017409 30 1 0.000128167 -0.000080463 0.000062756 31 1 0.000109292 0.000000052 -0.000130460 32 1 0.000121655 0.000034365 -0.000050230 33 1 -0.000016081 0.000003950 -0.000088765 34 1 0.000349780 0.000040459 0.000053166 35 1 0.000095467 0.000025907 -0.000104064 36 1 -0.000031437 0.000004803 -0.000023342 37 1 0.000035815 -0.000077923 0.000059779 38 1 0.000029438 0.000038537 -0.000082518 39 8 0.000148993 -0.000836853 -0.000448060 40 8 0.000053237 -0.000717809 -0.000504703 41 6 0.000424275 -0.000658339 -0.000195579 42 6 0.000262287 -0.000464215 -0.000291698 43 1 -0.000082592 0.000088383 0.000056826 44 1 -0.000066116 0.000078879 0.000088961 45 1 -0.000070875 0.000196639 0.000061064 46 1 -0.000087076 0.000108271 0.000036102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134251 RMS 0.000476993 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 19:35:23 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 500 Point Number: 25 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.845876 -0.060151 0.334648 2 6 1.833302 1.722300 0.489000 3 6 2.900516 2.480703 0.009594 4 6 0.751199 2.342880 1.105189 5 6 2.881773 3.858373 0.148864 6 6 0.740207 3.723694 1.245009 7 6 1.802349 4.478096 0.768579 8 8 0.518968 -0.623236 0.856781 9 14 -0.964392 -1.006647 -0.200536 10 1 -0.335768 -0.046415 -1.220067 11 6 3.251158 -0.783174 1.220001 12 6 2.342283 -0.602255 -1.325879 13 6 -2.677111 -0.178222 -0.418313 14 6 -3.860436 -0.756116 0.060585 15 6 -2.806762 0.937620 -1.247937 16 6 -5.107964 -0.259063 -0.293580 17 6 -4.049543 1.456649 -1.594453 18 6 -5.206209 0.850472 -1.124699 19 1 -3.790674 -1.617547 0.711705 20 1 -1.910098 1.399590 -1.649488 21 1 -6.006773 -0.734043 0.081491 22 1 -4.114891 2.325674 -2.238167 23 1 -6.177654 1.242498 -1.399981 24 1 1.644588 -1.397578 -1.601502 25 1 2.246285 0.197227 -2.058006 26 6 3.832443 -1.800263 0.227489 27 6 3.769363 -1.145241 -1.154848 28 1 1.790889 5.555117 0.876853 29 1 3.744806 2.001340 -0.474180 30 1 -0.077943 1.749186 1.469192 31 1 4.846644 -2.082185 0.505742 32 1 3.220629 -2.706239 0.232075 33 1 4.494537 -0.329151 -1.204713 34 1 3.970412 0.011602 1.428376 35 1 2.923695 -1.206990 2.168397 36 1 3.707382 4.449772 -0.224645 37 1 -0.101421 4.209018 1.721572 38 1 4.011051 -1.848445 -1.950534 39 8 -0.557674 -2.371221 -1.106433 40 8 -1.502889 -1.978981 1.114581 41 6 -0.851250 -3.584673 -0.441878 42 6 -0.912168 -3.246751 1.047225 43 1 -1.817915 -3.969509 -0.786221 44 1 -0.082511 -4.327271 -0.670706 45 1 -1.504432 -3.976483 1.605868 46 1 0.101683 -3.229907 1.473245 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26305 NET REACTION COORDINATE UP TO THIS POINT = 6.70375 # 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 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 12 19:35:23 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 1.841668 -0.057973 0.334032 2 6 0 1.830751 1.724832 0.487313 3 6 0 2.900032 2.482025 0.010150 4 6 0 0.747996 2.346636 1.101031 5 6 0 2.882792 3.859714 0.149852 6 6 0 0.738455 3.727434 1.241151 7 6 0 1.802798 4.480609 0.767515 8 8 0 0.508803 -0.621487 0.847156 9 14 0 -0.959685 -1.011641 -0.201707 10 1 0 -0.338297 -0.046762 -1.209928 11 6 0 3.245357 -0.781204 1.223397 12 6 0 2.342330 -0.601691 -1.324759 13 6 0 -2.673446 -0.180287 -0.419293 14 6 0 -3.857647 -0.752903 0.064752 15 6 0 -2.802789 0.936400 -1.248095 16 6 0 -5.104821 -0.251691 -0.285129 17 6 0 -4.045024 1.459555 -1.590664 18 6 0 -5.202239 0.857399 -1.116935 19 1 0 -3.788850 -1.614688 0.715458 20 1 0 -1.906235 1.395985 -1.652518 21 1 0 -6.004046 -0.725423 0.090666 22 1 0 -4.110291 2.327715 -2.235757 23 1 0 -6.173662 1.250308 -1.391845 24 1 0 1.644269 -1.396270 -1.601375 25 1 0 2.248970 0.197388 -2.057754 26 6 0 3.826439 -1.801051 0.233291 27 6 0 3.767876 -1.147110 -1.149869 28 1 0 1.792426 5.557547 0.876433 29 1 0 3.744691 2.001625 -0.472030 30 1 0 -0.081814 1.753348 1.463873 31 1 0 4.839817 -2.084365 0.513126 32 1 0 3.213424 -2.706000 0.237329 33 1 0 4.494499 -0.332298 -1.198977 34 1 0 3.966424 0.012516 1.430222 35 1 0 2.917104 -1.202367 2.172237 36 1 0 3.709798 4.450194 -0.221980 37 1 0 -0.103316 4.213211 1.716859 38 1 0 4.010278 -1.851002 -1.944770 39 8 0 -0.554709 -2.376745 -1.109664 40 8 0 -1.502981 -1.986423 1.110339 41 6 0 -0.846871 -3.590749 -0.444681 42 6 0 -0.909659 -3.252516 1.044188 43 1 0 -1.813079 -3.976550 -0.789290 44 1 0 -0.076916 -4.332198 -0.672460 45 1 0 -1.501329 -3.982259 1.603257 46 1 0 0.103710 -3.233242 1.471281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789415 0.000000 3 C 2.770672 1.394413 0.000000 4 C 2.750736 1.391276 2.416529 0.000000 5 C 4.057848 2.403829 1.384862 2.784152 0.000000 6 C 4.045893 2.402457 2.781874 1.387922 2.409692 7 C 4.559402 2.770127 2.402471 2.403682 1.390470 8 O 1.535374 2.717029 4.006288 2.988548 5.118908 9 Si 3.007337 3.968572 5.210374 3.986392 6.214364 10 H 2.671364 3.274743 4.286039 3.499845 5.242611 11 C 1.812285 2.970378 3.498554 4.004393 4.777245 12 C 1.816007 2.992996 3.406217 4.137510 4.729769 13 C 4.579160 4.973852 6.191606 4.516966 6.893281 14 C 5.747837 6.218972 7.492261 5.647386 8.168048 15 C 5.006284 5.010285 6.041051 4.485000 6.544146 16 C 6.976718 7.252963 8.463927 6.551962 8.994155 17 C 6.376558 6.238036 7.200129 5.568229 7.535569 18 C 7.249816 7.265604 8.340055 6.522460 8.717016 19 H 5.854193 6.540975 7.875383 6.035206 8.648687 20 H 4.484100 4.318805 5.200399 3.940902 5.679197 21 H 7.877813 8.218584 9.464502 7.486551 10.000144 22 H 6.908048 6.563121 7.362916 5.893849 7.545950 23 H 8.302756 8.235717 9.263619 7.438125 9.550141 24 H 2.361315 3.760143 4.383506 4.702728 5.676805 25 H 2.439620 2.997559 3.149551 4.104889 4.322949 26 C 2.643443 4.059452 4.387797 5.237661 5.739486 27 C 2.664294 3.831562 3.907610 5.137362 5.247946 28 H 5.641869 3.852608 3.381727 3.383967 2.144634 29 H 2.917735 2.158731 1.084772 3.402019 2.140585 30 H 2.873535 2.147647 3.396423 1.082696 3.866823 31 H 3.623153 4.854392 4.986749 6.059901 6.268491 32 H 2.983809 4.648284 5.202444 5.688009 6.574616 33 H 3.076181 3.764427 3.453220 5.148107 4.689340 34 H 2.391900 2.895203 3.041754 3.989331 4.196967 35 H 2.417685 3.547904 4.271961 4.295106 5.451227 36 H 4.911479 3.385485 2.140863 3.866211 1.082064 37 H 4.892667 3.382962 3.863931 2.141981 3.390769 38 H 3.620879 4.842721 4.881544 6.126953 6.186351 39 O 3.633674 5.006365 6.066042 5.375364 7.231613 40 O 3.938051 5.027459 6.368984 4.882866 7.371218 41 C 4.507232 6.024423 7.150156 6.339192 8.353038 42 C 4.275421 5.709111 6.961891 5.839653 8.109644 43 H 5.474877 6.885708 8.035279 7.079202 9.183694 44 H 4.791972 6.455376 7.467383 6.959351 8.748914 45 H 5.309104 6.702162 7.981036 6.735473 9.101068 46 H 3.794229 5.341663 6.528292 5.629141 7.731721 6 7 8 9 10 6 C 0.000000 7 C 1.387238 0.000000 8 O 4.372767 5.264234 0.000000 9 Si 5.236826 6.223786 1.846290 0.000000 10 H 4.627281 5.384391 2.297712 1.527620 0.000000 11 C 5.158749 5.474987 2.766911 4.445942 4.393524 12 C 5.281821 5.522543 2.842434 3.511781 2.739872 13 C 5.446873 6.570330 3.453296 1.917151 2.468978 14 C 6.525450 7.741071 4.437940 2.921666 3.809104 15 C 5.150400 6.151060 4.217076 2.878685 2.653636 16 C 7.232347 8.439072 5.738605 4.215049 4.859732 17 C 6.003676 6.991767 5.568756 4.189908 4.019176 18 C 7.006391 8.108597 6.217777 4.725486 4.948139 19 H 7.022186 8.271752 4.412891 3.034639 4.251096 20 H 4.561070 5.397073 4.018827 2.966053 2.176196 21 H 8.161670 9.407854 6.557459 5.060927 5.852591 22 H 6.128494 6.972748 6.287938 5.021452 4.573663 23 H 7.800396 8.872519 7.291918 5.806754 5.980548 24 H 5.928980 6.338335 2.808002 2.981206 2.430015 25 H 5.062179 5.150457 3.483855 3.898991 2.733564 26 C 6.412143 6.621162 3.574201 4.870254 4.743991 27 C 6.217359 6.261719 3.858231 4.823608 4.251474 28 H 2.143172 1.082481 6.311023 7.203522 6.348319 29 H 3.866635 3.384197 4.369433 5.593210 4.627221 30 H 2.149294 3.387423 2.523689 3.345142 3.233479 31 H 7.150398 7.237892 4.583587 5.941039 5.825256 32 H 6.965788 7.342910 3.468726 4.525311 4.666994 33 H 6.045123 5.854607 4.489551 5.586070 4.841237 34 H 4.925053 5.008424 3.563295 5.289483 5.050201 35 H 5.469586 5.959123 2.809480 4.549888 4.834471 36 H 3.389987 2.148645 6.091910 7.185827 6.130720 37 H 1.082061 2.146166 4.950291 5.631460 5.173844 38 H 7.209290 7.233171 4.644016 5.333229 4.765017 39 O 6.667804 7.490324 2.835689 1.688757 2.342159 40 O 6.139162 7.271053 2.445319 1.722450 3.240742 41 C 7.675356 8.581200 3.510442 2.592983 3.661160 42 C 7.174592 8.199707 2.995524 2.564425 3.960347 43 H 8.365667 9.328545 4.396082 3.140736 4.218430 44 H 8.323725 9.125373 4.052366 3.467995 4.326911 45 H 8.036611 9.123369 3.988371 3.517932 4.975418 46 H 6.993345 7.930050 2.715676 2.977450 4.187829 11 12 13 14 15 11 C 0.000000 12 C 2.709387 0.000000 13 C 6.171852 5.114241 0.000000 14 C 7.196939 6.355575 1.401614 0.000000 15 C 6.755627 5.370647 1.396651 2.385381 0.000000 16 C 8.501853 7.527509 2.436121 1.388911 2.763732 17 C 8.129551 6.716974 2.437708 2.769564 1.390753 18 C 8.917625 7.687174 2.821044 2.407775 2.404330 19 H 7.101603 6.540643 2.142263 1.082046 3.366884 20 H 6.288874 4.706213 2.143383 3.372647 1.085627 21 H 9.318671 8.466447 3.413228 2.146730 3.847335 22 H 8.702682 7.144764 3.413816 3.853100 2.149603 23 H 9.984209 8.715304 3.904353 3.390937 3.388508 24 H 3.304713 1.093235 4.638814 5.784547 5.034132 25 H 3.566003 1.088359 5.201670 6.534437 5.169329 26 C 1.535596 2.463446 6.730620 7.757075 7.323579 27 C 2.457500 1.536310 6.554320 7.731708 6.893787 28 H 6.512385 6.563829 7.385503 8.509050 6.854532 29 H 3.296657 3.077502 6.779086 8.103772 6.678808 30 H 4.189492 4.381684 3.741900 4.742969 3.927579 31 H 2.178306 3.437089 7.806666 8.810205 8.404543 32 H 2.162912 2.761710 6.439380 7.337876 7.188072 33 H 2.762204 2.172608 7.211827 8.457675 7.406917 34 H 1.092111 3.256509 6.895342 7.979127 7.338200 35 H 1.088773 3.594462 6.246193 7.109204 6.999298 36 H 5.447232 5.348610 7.888351 9.188072 7.470839 37 H 6.033349 6.198057 5.520103 6.441021 5.178377 38 H 3.430285 2.174222 7.056241 8.194404 7.394109 39 O 4.735971 3.404397 3.128911 3.863355 4.006240 40 O 4.900208 4.757478 2.640433 2.856445 3.974243 41 C 5.236635 4.458700 3.868885 4.168653 4.996616 42 C 4.837732 4.818113 3.832924 3.987229 5.136684 43 H 6.312600 5.379947 3.910082 3.911719 5.032605 44 H 5.219323 4.493877 4.903511 5.258209 5.959854 45 H 5.737776 5.897053 4.463132 4.283453 5.832427 46 H 3.992980 4.444584 4.539537 4.880856 5.764431 16 17 18 19 20 16 C 0.000000 17 C 2.399157 0.000000 18 C 1.389774 1.387860 0.000000 19 H 2.142595 3.851596 3.386228 0.000000 20 H 3.849097 2.140628 3.382391 4.267986 0.000000 21 H 1.083628 3.382124 2.146281 2.467437 4.932658 22 H 3.383397 1.083562 2.146146 4.935133 2.462956 23 H 2.150172 2.148118 1.083335 4.282085 4.277862 24 H 6.970853 6.365839 7.224152 5.910516 4.517232 25 H 7.577739 6.436273 7.539315 6.886915 4.343568 26 C 9.079465 8.713111 9.508286 7.632814 6.829412 27 C 8.959593 8.248055 9.191414 7.797575 6.238231 28 H 9.092221 7.546916 8.659691 9.089417 6.115087 29 H 9.133796 7.888273 9.042826 8.440503 5.804594 30 H 5.684170 5.012340 5.803623 5.064178 3.628790 31 H 10.143556 9.794167 10.590276 8.643809 7.893799 32 H 8.688487 8.566124 9.238789 7.102916 6.827057 33 H 9.643058 8.734278 9.769792 8.597875 6.645454 34 H 9.235785 8.683488 9.553335 7.956315 6.775352 35 H 8.443561 8.349640 8.999168 6.874739 6.681676 36 H 9.990456 8.423448 9.650570 9.689752 6.550912 37 H 6.997025 5.836043 6.729849 6.967809 4.747629 38 H 9.401981 8.716253 9.638009 8.243728 6.755254 39 O 5.089129 5.208729 5.662090 3.790972 4.044107 40 O 4.234369 5.062822 5.170356 2.349323 4.385964 41 C 5.413401 6.086627 6.261563 3.729073 5.239145 42 C 5.326483 6.243122 6.323614 3.328706 5.465707 43 H 4.996431 5.930853 5.912767 3.427292 5.442240 44 H 6.486940 7.080493 7.307421 4.805167 6.092536 45 H 5.519809 6.803297 6.672215 3.409740 6.299962 46 H 6.253273 6.972076 7.182290 4.282874 5.935297 21 22 23 24 25 21 H 0.000000 22 H 4.280211 0.000000 23 H 2.475908 2.475984 0.000000 24 H 7.861918 6.883710 8.256411 0.000000 25 H 8.577853 6.708963 8.514271 1.764566 0.000000 26 C 9.890185 9.280873 10.580826 2.879534 3.425063 27 C 9.859371 8.678656 10.229386 2.185325 2.222387 28 H 10.043810 7.413475 9.335735 7.383567 6.127740 29 H 10.138604 8.057159 9.989207 4.151251 2.829660 30 H 6.565275 5.499617 6.746761 4.721780 4.500603 31 H 10.936844 10.350229 11.663862 3.893086 4.304452 32 H 9.428995 9.224491 10.316199 2.749268 3.824558 33 H 10.584761 9.066035 10.786635 3.068839 2.461801 34 H 10.087082 9.166944 10.597996 4.070339 3.892275 35 H 9.173185 9.015330 10.067786 3.987212 4.505391 36 H 11.011063 8.349491 10.454215 6.352187 4.856999 37 H 7.864682 5.935833 7.435854 6.747667 5.992311 38 H 10.280886 9.137285 10.660041 2.433660 2.703862 39 O 5.819185 6.003515 6.693860 2.457360 3.922455 40 O 4.784291 6.050307 6.209075 4.196052 5.374289 41 C 5.923946 6.991858 7.260004 3.515602 5.151331 42 C 5.766123 7.220877 7.342983 4.119126 5.612559 43 H 5.376648 6.863906 6.833579 4.389827 5.960789 44 H 6.980118 7.941439 8.297722 3.527752 5.276925 45 H 5.759285 7.833293 7.627652 5.181871 6.703521 46 H 6.745363 7.900897 8.228311 3.897308 5.368935 26 27 28 29 30 26 C 0.000000 27 C 1.531079 0.000000 28 H 7.661580 7.277412 0.000000 29 H 3.868399 3.220953 4.274842 0.000000 30 H 5.424254 5.483103 4.281331 4.295522 0.000000 31 H 1.088810 2.189305 8.235132 4.343403 6.313035 32 H 1.093040 2.159138 8.409156 4.790321 5.678801 33 H 2.157530 1.092846 6.804322 2.556924 5.690636 34 H 2.177445 2.835670 5.981665 2.761210 4.406796 35 H 2.223696 3.429760 6.974270 4.235872 4.269841 36 H 6.268887 5.673990 2.471651 2.461551 4.948879 37 H 7.335892 7.206754 2.471314 4.948688 2.472932 38 H 2.186377 1.089078 8.231929 4.133066 6.430817 39 O 4.618378 4.494259 8.509208 6.169404 4.889211 40 O 5.404285 5.796112 8.235648 6.778383 4.016290 41 C 5.049999 5.269207 9.612624 7.235871 5.726016 42 C 5.019455 5.579064 9.216648 7.181078 5.091182 43 H 6.130468 6.267600 10.328277 8.168723 6.395760 44 H 4.739544 5.015489 10.183347 7.400147 6.449636 45 H 5.917735 6.586524 10.118547 8.224014 5.910299 46 H 4.176423 4.964725 8.971264 6.666112 4.990045 31 32 33 34 35 31 H 0.000000 32 H 1.762853 0.000000 33 H 2.473920 3.055911 0.000000 34 H 2.449651 3.062733 2.703784 0.000000 35 H 2.688381 2.468317 3.822340 1.768502 0.000000 36 H 6.672164 7.188078 4.943936 4.742216 6.189675 37 H 8.095863 7.814426 7.092508 5.855833 6.217620 38 H 2.604582 2.475390 1.759869 3.855540 4.308771 39 O 5.640908 4.015175 5.448142 5.709661 4.919708 40 O 6.371604 4.850197 6.636176 5.832021 4.612973 41 C 5.960285 4.211165 6.302118 6.298141 5.169152 42 C 5.890931 4.236686 6.539448 5.880955 4.485501 43 H 7.038301 5.285260 7.296161 7.364885 6.232285 44 H 5.534676 3.781346 6.097070 6.296539 5.181921 45 H 6.708243 5.071833 7.558088 6.773809 5.251104 46 H 4.966759 3.386878 5.901254 5.045512 3.539913 36 37 38 39 40 36 H 0.000000 37 H 4.284285 0.000000 38 H 6.539370 8.191695 0.000000 39 O 8.098216 7.184741 4.670430 0.000000 40 O 8.389170 6.384543 6.304606 2.445400 0.000000 41 C 9.244976 8.131846 5.372977 1.414696 2.328610 42 C 9.070518 7.539214 5.924854 2.352029 1.399785 43 H 10.091284 8.733628 6.305916 2.060464 2.768638 44 H 9.574578 8.873193 4.947754 2.059910 3.273330 45 H 10.079365 8.314630 6.892646 3.291459 2.055804 46 H 8.654837 7.453378 5.370407 2.797924 2.065500 41 42 43 44 45 41 C 0.000000 42 C 1.528095 0.000000 43 H 1.095973 2.168418 0.000000 44 H 1.092913 2.192271 1.776062 0.000000 45 H 2.185325 1.093232 2.412778 2.707452 0.000000 46 H 2.168484 1.099861 3.055612 2.415772 1.776117 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2997985 0.1785764 0.1257195 Leave Link 202 at Mon Mar 12 19:35:24 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2333.5823756480 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035648282 Hartrees. Nuclear repulsion after empirical dispersion term = 2333.5788108198 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3712 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.38% GePol: Cavity surface area = 401.641 Ang**2 GePol: Cavity volume = 505.802 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085210393 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2333.5702897805 Hartrees. Leave Link 301 at Mon Mar 12 19:35:24 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= 61075 NPrTT= 188181 LenC2= 52036 LenP2D= 111070. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 19:35:28 2018, MaxMem= 3087007744 cpu: 38.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 19:35:28 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000047 0.000026 0.000233 Rot= 1.000000 0.000002 0.000023 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= -1555.74996493247 Leave Link 401 at Mon Mar 12 19:35:38 2018, MaxMem= 3087007744 cpu: 116.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 9.38D-15 for 1667 1365. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-09 for 2070 2053. Iteration 2 A*A^-1 deviation from unit magnitude is 1.14D-14 for 114. Iteration 2 A*A^-1 deviation from orthogonality is 1.37D-14 for 2155 680. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2636. Iteration 2 A^-1*A deviation from orthogonality is 7.57D-16 for 2399 382. E= -1556.37062497463 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37062497463 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 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= 0.693 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=1.31D-03 OVMax= 1.99D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.77D-05 CP: 1.00D+00 E= -1556.37076018287 Delta-E= -0.000135208246 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37076018287 IErMin= 2 ErrMin= 5.51D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.100D+01 Coeff: -0.179D-02 0.100D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=6.93D-04 DE=-1.35D-04 OVMax= 7.63D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.10D-06 CP: 1.00D+00 1.09D+00 E= -1556.37076483722 Delta-E= -0.000004654348 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37076483722 IErMin= 2 ErrMin= 5.51D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-06 BMatP= 6.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-01 0.513D+00 0.540D+00 Coeff: -0.529D-01 0.513D+00 0.540D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=2.81D-04 DE=-4.65D-06 OVMax= 3.38D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.10D+00 7.04D-01 E= -1556.37076938525 Delta-E= -0.000004548034 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37076938525 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 6.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.567D-01 0.200D+00 0.760D+00 Coeff: -0.169D-01 0.567D-01 0.200D+00 0.760D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=5.85D-05 DE=-4.55D-06 OVMax= 9.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.17D-07 CP: 1.00D+00 1.11D+00 7.51D-01 9.93D-01 E= -1556.37076967196 Delta-E= -0.000000286704 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37076967196 IErMin= 5 ErrMin= 2.69D-06 ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-03-0.315D-01 0.147D-01 0.238D+00 0.779D+00 Coeff: -0.580D-03-0.315D-01 0.147D-01 0.238D+00 0.779D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=4.03D-05 DE=-2.87D-07 OVMax= 3.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.11D+00 7.75D-01 1.05D+00 9.07D-01 E= -1556.37076969873 Delta-E= -0.000000026769 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37076969873 IErMin= 6 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.166D-01-0.124D-01 0.184D-01 0.287D+00 0.723D+00 Coeff: 0.113D-02-0.166D-01-0.124D-01 0.184D-01 0.287D+00 0.723D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=4.04D-06 DE=-2.68D-08 OVMax= 1.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.78D-08 CP: 1.00D+00 1.11D+00 7.78D-01 1.07D+00 9.51D-01 CP: 9.96D-01 E= -1556.37076970144 Delta-E= -0.000000002713 Rises=F Damp=F DIIS: error= 9.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37076970144 IErMin= 7 ErrMin= 9.36D-07 ErrMax= 9.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-03-0.434D-02-0.705D-02-0.141D-01 0.586D-01 0.322D+00 Coeff-Com: 0.644D+00 Coeff: 0.526D-03-0.434D-02-0.705D-02-0.141D-01 0.586D-01 0.322D+00 Coeff: 0.644D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=2.33D-06 DE=-2.71D-09 OVMax= 6.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.11D+00 7.77D-01 1.07D+00 9.66D-01 CP: 1.04D+00 9.03D-01 E= -1556.37076970189 Delta-E= -0.000000000450 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37076970189 IErMin= 8 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 3.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04 0.139D-02-0.630D-03-0.974D-02-0.267D-01 0.216D-02 Coeff-Com: 0.239D+00 0.794D+00 Coeff: 0.140D-04 0.139D-02-0.630D-03-0.974D-02-0.267D-01 0.216D-02 Coeff: 0.239D+00 0.794D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=6.23D-07 DE=-4.50D-10 OVMax= 2.15D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.11D+00 7.77D-01 1.07D+00 9.68D-01 CP: 1.06D+00 9.99D-01 9.72D-01 E= -1556.37076970195 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37076970195 IErMin= 9 ErrMin= 8.43D-08 ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 3.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.857D-03 0.246D-03-0.296D-02-0.145D-01-0.201D-01 Coeff-Com: 0.507D-01 0.316D+00 0.670D+00 Coeff: -0.299D-04 0.857D-03 0.246D-03-0.296D-02-0.145D-01-0.201D-01 Coeff: 0.507D-01 0.316D+00 0.670D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.02D-09 MaxDP=1.81D-07 DE=-6.09D-11 OVMax= 7.23D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37076970 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550696958298D+03 PE=-8.325394250227D+03 EE= 2.884756232447D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 19:57:37 2018, MaxMem= 3087007744 cpu: 15740.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 19:57:37 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.46317009D+02 Leave Link 801 at Mon Mar 12 19:57:37 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 19:57:37 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 Mon Mar 12 19:57:38 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 19:57:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 19:57:38 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= 61075 NPrTT= 188181 LenC2= 52036 LenP2D= 111070. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 303 Leave Link 701 at Mon Mar 12 19:58:04 2018, MaxMem= 3087007744 cpu: 311.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 19:58:04 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 Mon Mar 12 20:03:51 2018, MaxMem= 3087007744 cpu: 4151.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.22957097D+00 1.28257543D+00 3.79539715D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001008658 0.000311197 -0.000243386 2 6 -0.000231807 0.000134275 -0.000079794 3 6 -0.000049031 -0.000000662 0.000082840 4 6 -0.000189238 0.000278361 -0.000318106 5 6 0.000065660 0.000032814 0.000089007 6 6 -0.000065000 0.000274914 -0.000298761 7 6 0.000023936 0.000123399 -0.000069653 8 8 0.000613224 0.000463782 0.000346166 9 14 -0.000552801 -0.000985519 -0.000568418 10 1 0.000160890 0.000381470 -0.000694202 11 6 -0.000636856 0.000018497 0.000110976 12 6 0.000025322 0.000029088 0.000068402 13 6 0.000100780 -0.000183320 0.000215378 14 6 0.000222652 0.000272305 0.000203208 15 6 0.000333438 -0.000140459 -0.000068661 16 6 0.000257570 0.000499908 0.000539246 17 6 0.000295300 0.000197662 0.000197855 18 6 0.000284382 0.000545906 0.000496130 19 1 -0.000000315 -0.000027481 -0.000029460 20 1 -0.000050648 0.000024679 0.000022257 21 1 -0.000008033 -0.000037458 -0.000030735 22 1 -0.000027792 -0.000038424 0.000027451 23 1 0.000039472 -0.000067606 -0.000030785 24 1 -0.000001342 -0.000014847 -0.000001534 25 1 -0.000004229 -0.000019026 0.000020341 26 6 -0.000536574 -0.000017863 0.000404773 27 6 -0.000091137 -0.000149748 0.000405747 28 1 -0.000011101 -0.000010973 0.000001016 29 1 0.000000114 0.000001835 -0.000000656 30 1 -0.000008123 -0.000036096 0.000049736 31 1 0.000082097 0.000022153 -0.000012279 32 1 0.000025474 -0.000022443 -0.000022251 33 1 0.000010734 0.000016781 -0.000034069 34 1 0.000095465 0.000123831 0.000025170 35 1 0.000026645 -0.000107680 0.000146525 36 1 -0.000019429 -0.000006501 -0.000011660 37 1 0.000008368 -0.000015927 0.000030868 38 1 -0.000003473 0.000000293 -0.000023435 39 8 0.000295650 -0.000534261 -0.000155029 40 8 0.000111679 -0.000611690 -0.000390297 41 6 0.000330072 -0.000379407 -0.000270008 42 6 0.000130620 -0.000423222 -0.000237382 43 1 -0.000022325 0.000045001 0.000028859 44 1 -0.000025412 0.000011788 0.000011385 45 1 -0.000006971 -0.000002786 0.000026876 46 1 0.000010751 0.000023461 0.000040349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008658 RMS 0.000257059 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 20:03:51 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 26 Step number 1 out of a maximum of 500 Point Number: 26 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.841668 -0.057973 0.334032 2 6 1.830751 1.724832 0.487313 3 6 2.900032 2.482025 0.010150 4 6 0.747996 2.346636 1.101031 5 6 2.882792 3.859714 0.149852 6 6 0.738455 3.727434 1.241151 7 6 1.802798 4.480609 0.767515 8 8 0.508803 -0.621487 0.847156 9 14 -0.959685 -1.011641 -0.201707 10 1 -0.338297 -0.046762 -1.209928 11 6 3.245357 -0.781204 1.223397 12 6 2.342330 -0.601691 -1.324759 13 6 -2.673446 -0.180287 -0.419293 14 6 -3.857647 -0.752903 0.064752 15 6 -2.802789 0.936400 -1.248095 16 6 -5.104821 -0.251691 -0.285129 17 6 -4.045024 1.459555 -1.590664 18 6 -5.202239 0.857399 -1.116935 19 1 -3.788850 -1.614688 0.715458 20 1 -1.906235 1.395985 -1.652518 21 1 -6.004046 -0.725423 0.090666 22 1 -4.110291 2.327715 -2.235757 23 1 -6.173662 1.250308 -1.391845 24 1 1.644269 -1.396270 -1.601375 25 1 2.248970 0.197388 -2.057754 26 6 3.826439 -1.801051 0.233291 27 6 3.767876 -1.147110 -1.149869 28 1 1.792426 5.557547 0.876433 29 1 3.744691 2.001625 -0.472030 30 1 -0.081814 1.753348 1.463873 31 1 4.839817 -2.084365 0.513126 32 1 3.213424 -2.706000 0.237329 33 1 4.494499 -0.332298 -1.198977 34 1 3.966424 0.012516 1.430222 35 1 2.917104 -1.202367 2.172237 36 1 3.709798 4.450194 -0.221980 37 1 -0.103316 4.213211 1.716859 38 1 4.010278 -1.851002 -1.944770 39 8 -0.554709 -2.376745 -1.109664 40 8 -1.502981 -1.986423 1.110339 41 6 -0.846871 -3.590749 -0.444681 42 6 -0.909659 -3.252516 1.044188 43 1 -1.813079 -3.976550 -0.789290 44 1 -0.076916 -4.332198 -0.672460 45 1 -1.501329 -3.982259 1.603257 46 1 0.103710 -3.233242 1.471281 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.24894 NET REACTION COORDINATE UP TO THIS POINT = 6.95270 # 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 Mon Mar 12 20:03:52 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 1.837439 -0.055231 0.333138 2 6 0 1.827374 1.727561 0.484896 3 6 0 2.899083 2.483115 0.010649 4 6 0 0.744201 2.350879 1.096287 5 6 0 2.883670 3.860772 0.150677 6 6 0 0.736558 3.731663 1.236781 7 6 0 1.803142 4.483234 0.765874 8 8 0 0.504994 -0.617217 0.847171 9 14 0 -0.959524 -1.017725 -0.207233 10 1 0 -0.338822 -0.056166 -1.223760 11 6 0 3.237788 -0.779370 1.227160 12 6 0 2.341630 -0.601929 -1.323592 13 6 0 -2.670392 -0.181508 -0.418641 14 6 0 -3.854831 -0.749550 0.069420 15 6 0 -2.798085 0.935252 -1.247731 16 6 0 -5.101175 -0.243459 -0.276105 17 6 0 -4.039445 1.463051 -1.586214 18 6 0 -5.197222 0.865541 -1.108104 19 1 0 -3.787127 -1.612408 0.718698 20 1 0 -1.901423 1.391573 -1.655278 21 1 0 -6.000984 -0.714792 0.101358 22 1 0 -4.104021 2.330669 -2.231960 23 1 0 -6.168220 1.260384 -1.381637 24 1 0 1.643622 -1.396222 -1.601033 25 1 0 2.251017 0.196228 -2.057866 26 6 0 3.820208 -1.801115 0.239699 27 6 0 3.765937 -1.149046 -1.144293 28 1 0 1.794151 5.560123 0.875217 29 1 0 3.744266 2.001527 -0.469472 30 1 0 -0.086614 1.758452 1.458220 31 1 0 4.832987 -2.084289 0.521956 32 1 0 3.207110 -2.705911 0.243053 33 1 0 4.493762 -0.335380 -1.193176 34 1 0 3.960381 0.013351 1.435408 35 1 0 2.906933 -1.199597 2.175896 36 1 0 3.712301 4.450099 -0.219279 37 1 0 -0.105090 4.218388 1.711724 38 1 0 4.009049 -1.854299 -1.937807 39 8 0 -0.550326 -2.383805 -1.112687 40 8 0 -1.501777 -1.994487 1.104273 41 6 0 -0.842147 -3.598176 -0.448500 42 6 0 -0.906243 -3.259490 1.039998 43 1 0 -1.808452 -3.983914 -0.793208 44 1 0 -0.071882 -4.339410 -0.675999 45 1 0 -1.496826 -3.989706 1.599688 46 1 0 0.106825 -3.237624 1.467964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789268 0.000000 3 C 2.770251 1.394393 0.000000 4 C 2.750806 1.391254 2.416529 0.000000 5 C 4.057459 2.403758 1.384841 2.784113 0.000000 6 C 4.045872 2.402423 2.781867 1.387934 2.409643 7 C 4.559178 2.770067 2.402484 2.403637 1.390491 8 O 1.534753 2.716232 4.005432 2.988122 5.118162 9 Si 3.006891 3.972711 5.214614 3.993662 6.220769 10 H 2.675826 3.285360 4.296014 3.514174 5.255086 11 C 1.812355 2.970678 3.498347 4.004193 4.776519 12 C 1.815996 2.993595 3.407117 4.138438 4.731065 13 C 4.571833 4.968986 6.188987 4.513030 6.892877 14 C 5.740519 6.212580 7.487919 5.640763 8.165113 15 C 4.996827 5.002460 6.036316 4.477299 6.541907 16 C 6.967852 7.243537 8.456982 6.540831 8.988025 17 C 6.366070 6.227280 7.192612 5.555836 7.529633 18 C 7.239575 7.254355 8.331765 6.508923 8.709578 19 H 5.848863 6.537024 7.872741 6.031845 8.647421 20 H 4.475056 4.312442 5.197271 3.935823 5.679395 21 H 7.869537 8.209469 9.457591 7.475677 9.993763 22 H 6.897332 6.551830 7.354998 5.880722 7.539628 23 H 8.292278 8.223850 9.254702 7.423668 9.541840 24 H 2.361533 3.760702 4.384399 4.703749 5.678221 25 H 2.439504 2.998348 3.150967 4.106300 4.325136 26 C 2.643523 4.059934 4.388116 5.237806 5.739512 27 C 2.664271 3.832382 3.908698 5.138148 5.249154 28 H 5.641624 3.852530 3.381764 3.383861 2.144715 29 H 2.917264 2.158785 1.084794 3.402064 2.140562 30 H 2.873541 2.147479 3.396320 1.082690 3.866782 31 H 3.622988 4.854409 4.986241 6.059599 6.267491 32 H 2.984999 4.649498 5.203353 5.689029 6.575293 33 H 3.076389 3.765803 3.454867 5.149450 4.691059 34 H 2.393029 2.896845 3.042371 3.990345 4.196723 35 H 2.418501 3.548687 4.272086 4.295212 5.450632 36 H 4.911036 3.385414 2.140845 3.866143 1.082037 37 H 4.892621 3.382860 3.863921 2.141879 3.390788 38 H 3.620736 4.843440 4.882792 6.127681 6.187914 39 O 3.635118 5.010894 6.070190 5.382620 7.237621 40 O 3.937730 5.031949 6.372793 4.891490 7.377367 41 C 4.510387 6.030012 7.154699 6.347765 8.359224 42 C 4.277232 5.714147 6.965456 5.848365 8.114953 43 H 5.476835 6.890117 8.039249 7.086312 9.189451 44 H 4.797713 6.462428 7.472948 6.968999 8.755665 45 H 5.310514 6.706728 7.984138 6.743784 9.105953 46 H 3.796113 5.346005 6.530491 5.636998 7.735201 6 7 8 9 10 6 C 0.000000 7 C 1.387161 0.000000 8 O 4.372433 5.263687 0.000000 9 Si 5.245813 6.232159 1.848509 0.000000 10 H 4.643097 5.399333 2.305549 1.530750 0.000000 11 C 5.158068 5.474121 2.763847 4.442040 4.395700 12 C 5.283161 5.524013 2.843532 3.509524 2.737270 13 C 5.446158 6.570799 3.446041 1.915991 2.469848 14 C 6.521108 7.738200 4.430629 2.920832 3.809911 15 C 5.146495 6.149314 4.208218 2.876988 2.651690 16 C 7.222848 8.431900 5.729796 4.213965 4.859335 17 C 5.993838 6.984958 5.558848 4.188288 4.016715 18 C 6.994489 8.099666 6.207812 4.724018 4.946410 19 H 7.020772 8.271046 4.407858 3.034195 4.252746 20 H 4.560588 5.398531 4.011026 2.964579 2.173448 21 H 8.151970 9.400290 6.549313 5.059973 5.852334 22 H 6.117691 6.965279 6.278064 5.019873 4.570577 23 H 7.787123 8.862346 7.281809 5.805129 5.978304 24 H 5.930527 6.340008 2.810164 2.976962 2.422430 25 H 5.064344 5.152914 3.485617 3.899499 2.732526 26 C 6.412075 6.621062 3.572294 4.864081 4.741739 27 C 6.218358 6.262897 3.857787 4.819264 4.248500 28 H 2.143011 1.082463 6.310486 7.212663 6.363802 29 H 3.866649 3.384215 4.368552 5.595560 4.634075 30 H 2.149467 3.387471 2.523328 3.353039 3.247995 31 H 7.149616 7.236838 4.581440 5.934851 5.823094 32 H 6.966597 7.343587 3.468290 4.518138 4.663296 33 H 6.046661 5.856309 4.489178 5.583547 4.840740 34 H 4.925275 5.008174 3.561368 5.288369 5.055606 35 H 5.468984 5.958279 2.806063 4.545533 4.837357 36 H 3.389883 2.148607 6.091127 7.191884 6.142231 37 H 1.082055 2.146189 4.950023 5.641749 5.190714 38 H 7.210421 7.234655 4.643800 5.327425 4.758900 39 O 6.676453 7.498268 2.841756 1.689220 2.339867 40 O 6.149511 7.279963 2.447468 1.722832 3.244887 41 C 7.684987 8.589613 3.518475 2.594362 3.660629 42 C 7.184270 8.207661 3.001730 2.565918 3.963314 43 H 8.374249 9.336323 4.401991 3.140433 4.215731 44 H 8.333938 9.134208 4.062949 3.470049 4.326370 45 H 8.046070 9.131032 3.993400 3.519421 4.978511 46 H 7.001497 7.936124 2.722215 2.978478 4.191140 11 12 13 14 15 11 C 0.000000 12 C 2.709413 0.000000 13 C 6.162199 5.110387 0.000000 14 C 7.186550 6.352827 1.401346 0.000000 15 C 6.745130 5.365198 1.396728 2.385405 0.000000 16 C 8.490307 7.524698 2.435746 1.388844 2.763628 17 C 8.117983 6.712021 2.437644 2.769623 1.390725 18 C 8.905537 7.683372 2.820734 2.407716 2.404208 19 H 7.092385 6.538630 2.141988 1.081975 3.366841 20 H 6.279565 4.699741 2.143635 3.372654 1.085507 21 H 9.307337 8.464185 3.412863 2.146672 3.847240 22 H 8.691376 7.139445 3.413862 3.853076 2.149736 23 H 9.971931 8.711437 3.904000 3.390748 3.388429 24 H 3.304625 1.093202 4.635115 5.782870 5.028852 25 H 3.566078 1.088313 5.200962 6.534617 5.166807 26 C 1.535661 2.463355 6.721936 7.748613 7.314503 27 C 2.457517 1.536273 6.548972 7.727147 6.887771 28 H 6.511307 6.565468 7.387323 8.507189 6.854558 29 H 3.296736 3.078131 6.776139 8.099698 6.674203 30 H 4.188745 4.382494 3.736571 4.734797 3.918150 31 H 2.178253 3.436612 7.797820 8.801392 8.395396 32 H 2.163554 2.762277 6.430823 7.329973 7.179336 33 H 2.762720 2.172493 7.207543 8.453679 7.401926 34 H 1.092664 3.257454 6.887860 7.970287 7.329802 35 H 1.089107 3.594884 6.234957 7.096565 6.987562 36 H 5.446531 5.349882 7.888618 9.185923 7.469738 37 H 6.032182 6.199600 5.520717 6.437245 5.175865 38 H 3.430354 2.173931 7.051314 8.190851 7.388834 39 O 4.732748 3.403376 3.134724 3.871424 4.010835 40 O 4.894393 4.754526 2.640420 2.856160 3.974381 41 C 5.234441 4.458668 3.875176 4.178418 5.001643 42 C 4.833117 4.816416 3.835860 3.991991 5.138933 43 H 6.309955 5.379805 3.916826 3.923379 5.038269 44 H 5.220136 4.495907 4.909850 5.268154 5.964991 45 H 5.732504 5.895450 4.466909 4.289582 5.835776 46 H 3.987973 4.442299 4.540050 4.882740 5.764234 16 17 18 19 20 16 C 0.000000 17 C 2.399131 0.000000 18 C 1.389722 1.387824 0.000000 19 H 2.142516 3.851588 3.386120 0.000000 20 H 3.848878 2.140331 3.382071 4.267968 0.000000 21 H 1.083647 3.382091 2.146226 2.467384 4.932439 22 H 3.383167 1.083475 2.145866 4.935044 2.462905 23 H 2.149960 2.148164 1.083309 4.281815 4.277575 24 H 6.969690 6.361832 7.221890 5.909393 4.510220 25 H 7.577778 6.434066 7.538321 6.887645 4.339779 26 C 9.071021 8.704187 9.499562 7.624736 6.820649 27 C 8.955418 8.242714 9.186844 7.793217 6.231759 28 H 9.085847 7.541583 8.651702 9.089575 6.118617 29 H 9.127934 7.881829 9.035957 8.437663 5.801033 30 H 5.671098 4.998071 5.788059 5.059980 3.622430 31 H 10.134749 9.785093 10.581290 8.635263 7.885065 32 H 8.681059 8.557980 9.231127 7.095163 6.818368 33 H 9.639101 8.729516 9.765481 8.594137 6.640353 34 H 9.225347 8.673467 9.542399 7.948626 6.768499 35 H 8.429490 8.336386 8.984809 6.863256 6.671757 36 H 9.985493 8.419057 9.644618 9.688923 6.552142 37 H 6.987160 5.826442 6.717352 6.967186 4.749147 38 H 9.399587 8.712444 9.635423 8.239897 6.749014 39 O 5.098154 5.215025 5.670266 3.798145 4.046400 40 O 4.234053 5.062909 5.170173 2.348932 4.386370 41 C 5.424312 6.093696 6.271087 3.738788 5.241753 42 C 5.331607 6.246306 6.327933 3.334008 5.466927 43 H 5.010032 5.939327 5.924537 3.438757 5.444967 44 H 6.498501 7.087919 7.317605 4.815056 6.095111 45 H 5.526690 6.807895 6.678210 3.416602 6.302116 46 H 6.255403 6.972510 7.183662 4.285509 5.934405 21 22 23 24 25 21 H 0.000000 22 H 4.279916 0.000000 23 H 2.475593 2.475778 0.000000 24 H 7.861455 6.879185 8.254124 0.000000 25 H 8.578329 6.706165 8.513123 1.764518 0.000000 26 C 9.882057 9.272224 10.572143 2.879194 3.424989 27 C 9.855607 8.673389 10.224929 2.184933 2.222468 28 H 10.036809 7.407587 9.326333 7.385472 6.130503 29 H 10.132825 8.050485 9.981920 4.151847 2.830529 30 H 6.552693 5.484926 6.730437 4.722787 4.501992 31 H 10.928283 10.341471 11.654916 3.892631 4.303814 32 H 9.421976 9.216586 10.308634 2.749624 3.825017 33 H 10.581090 9.061388 10.782386 3.068392 2.461748 34 H 10.076640 9.157190 10.586755 4.071148 3.893371 35 H 9.159134 9.002524 10.053156 3.987456 4.505918 36 H 11.005763 8.344924 10.447490 6.353593 4.859133 37 H 7.854369 5.925164 7.421605 6.749533 5.994900 38 H 10.278980 9.133586 10.657738 2.432796 2.703655 39 O 5.828309 6.008976 6.701730 2.455037 3.923959 40 O 4.783965 6.050545 6.208834 4.191674 5.374180 41 C 5.935474 6.997982 7.269347 3.515107 5.153176 42 C 5.771735 7.223668 7.347244 4.116870 5.613113 43 H 5.391172 6.871215 6.845179 4.389253 5.962569 44 H 6.992595 7.947900 8.307885 3.530013 5.279908 45 H 5.766931 7.837482 7.633719 5.180075 6.704183 46 H 6.748157 7.901047 8.229732 3.895028 5.368461 26 27 28 29 30 26 C 0.000000 27 C 1.530874 0.000000 28 H 7.661371 7.278689 0.000000 29 H 3.868950 3.222105 4.274897 0.000000 30 H 5.423889 5.483501 4.281339 4.295431 0.000000 31 H 1.088843 2.188530 8.233854 4.343056 6.312348 32 H 1.092957 2.158899 8.409720 4.791262 5.679418 33 H 2.157588 1.092781 6.806108 2.558637 5.691562 34 H 2.177534 2.836165 5.981057 2.761904 4.407275 35 H 2.223680 3.429883 6.973081 4.236306 4.269244 36 H 6.268970 5.675293 2.471715 2.461529 4.948810 37 H 7.335478 7.207707 2.471257 4.948700 2.473032 38 H 2.186326 1.089105 8.233621 4.134430 6.431130 39 O 4.611945 4.489516 8.517882 6.171578 4.897233 40 O 5.395220 5.789614 8.245467 6.779805 4.026477 41 C 5.043868 5.264675 9.621680 7.238252 5.735842 42 C 5.010656 5.572645 9.225229 7.182202 5.101613 43 H 6.124812 6.263669 10.336876 8.170861 6.403782 44 H 4.736012 5.012642 10.192600 7.403588 6.460575 45 H 5.908497 6.579928 10.126925 8.224678 5.920307 46 H 4.166702 4.957332 8.977681 6.665833 4.999829 31 32 33 34 35 31 H 0.000000 32 H 1.762861 0.000000 33 H 2.472940 3.055756 0.000000 34 H 2.448659 3.063252 2.704729 0.000000 35 H 2.688472 2.468799 3.823027 1.768988 0.000000 36 H 6.671101 7.188703 4.945702 4.741757 6.189066 37 H 8.094683 7.814959 7.093989 5.855488 6.216293 38 H 2.604267 2.474773 1.759698 3.856043 4.308810 39 O 5.633989 4.007506 5.444754 5.708382 4.916276 40 O 6.362106 4.839570 6.631545 5.828913 4.606186 41 C 5.953217 4.203673 6.298595 6.297342 5.166841 42 C 5.881176 4.226256 6.534335 5.878084 4.480372 43 H 7.031853 5.278541 7.293125 7.363715 6.229194 44 H 5.529775 3.776873 6.094656 6.297914 5.183153 45 H 6.697660 5.061185 7.552570 6.769975 5.244980 46 H 4.955979 3.375632 5.894904 5.041804 3.534873 36 37 38 39 40 36 H 0.000000 37 H 4.284267 0.000000 38 H 6.541164 8.192847 0.000000 39 O 8.103728 7.194754 4.663593 0.000000 40 O 8.394705 6.396838 6.296277 2.443715 0.000000 41 C 9.250420 8.143003 5.365934 1.414567 2.327668 42 C 9.074938 7.550611 5.916247 2.351075 1.399652 43 H 10.096567 8.743791 6.299896 2.060411 2.766280 44 H 9.580402 8.884719 4.941856 2.060095 3.273016 45 H 10.083350 8.326000 6.883930 3.291163 2.055811 46 H 8.657212 7.463004 5.360990 2.796536 2.065251 41 42 43 44 45 41 C 0.000000 42 C 1.527889 0.000000 43 H 1.096067 2.167814 0.000000 44 H 1.092928 2.192494 1.776454 0.000000 45 H 2.185629 1.093277 2.413109 2.707676 0.000000 46 H 2.168728 1.099972 3.055836 2.417116 1.776140 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2992605 0.1789531 0.1257606 Leave Link 202 at Mon Mar 12 20:03:52 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2333.6525029554 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035658423 Hartrees. Nuclear repulsion after empirical dispersion term = 2333.6489371131 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3713 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-09 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 242 GePol: Fraction of low-weight points (<1% of avg) = 6.52% GePol: Cavity surface area = 401.637 Ang**2 GePol: Cavity volume = 505.807 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085211910 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2333.6404159221 Hartrees. Leave Link 301 at Mon Mar 12 20:03:53 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= 61075 NPrTT= 188181 LenC2= 52049 LenP2D= 111082. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 20:03:56 2018, MaxMem= 3087007744 cpu: 39.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 20:03:56 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000048 -0.000040 0.000137 Rot= 1.000000 -0.000003 0.000029 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= -1555.74998884554 Leave Link 401 at Mon Mar 12 20:04:07 2018, MaxMem= 3087007744 cpu: 117.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2523. Iteration 1 A*A^-1 deviation from orthogonality is 8.89D-15 for 2403 1159. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1207. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-09 for 2073 2054. Iteration 2 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2046. Iteration 2 A*A^-1 deviation from orthogonality is 1.52D-14 for 2012 20. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 1137. Iteration 2 A^-1*A deviation from orthogonality is 7.84D-16 for 2400 382. E= -1556.37082848929 DIIS: error= 2.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37082848929 IErMin= 1 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-05 BMatP= 7.09D-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= 0.693 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=1.81D-03 OVMax= 1.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -1556.37091521737 Delta-E= -0.000086728080 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37091521737 IErMin= 2 ErrMin= 6.46D-05 ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 7.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-01 0.109D+01 Coeff: -0.855D-01 0.109D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=1.70D-04 DE=-8.67D-05 OVMax= 6.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 1.09D+00 E= -1556.37091977228 Delta-E= -0.000004554913 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37091977228 IErMin= 3 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.387D+00 0.659D+00 Coeff: -0.467D-01 0.387D+00 0.659D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=7.24D-05 DE=-4.55D-06 OVMax= 2.38D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.10D+00 9.48D-01 E= -1556.37092034612 Delta-E= -0.000000573831 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37092034612 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 6.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03-0.896D-01 0.310D+00 0.780D+00 Coeff: -0.331D-03-0.896D-01 0.310D+00 0.780D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=6.03D-05 DE=-5.74D-07 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 1.00D+00 1.11D+00 1.10D+00 8.87D-01 E= -1556.37092052023 Delta-E= -0.000000174115 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37092052023 IErMin= 5 ErrMin= 2.52D-06 ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.586D-01 0.852D-01 0.309D+00 0.662D+00 Coeff: 0.251D-02-0.586D-01 0.852D-01 0.309D+00 0.662D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.03D-05 DE=-1.74D-07 OVMax= 2.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.11D+00 1.12D+00 9.32D-01 8.29D-01 E= -1556.37092052918 Delta-E= -0.000000008954 Rises=F Damp=F DIIS: error= 8.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37092052918 IErMin= 6 ErrMin= 8.13D-07 ErrMax= 8.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-10 BMatP= 8.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-03-0.100D-01-0.451D-02 0.181D-01 0.204D+00 0.792D+00 Coeff: 0.853D-03-0.100D-01-0.451D-02 0.181D-01 0.204D+00 0.792D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=5.35D-06 DE=-8.95D-09 OVMax= 8.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.11D+00 1.13D+00 9.40D-01 8.95D-01 CP: 1.06D+00 E= -1556.37092052993 Delta-E= -0.000000000743 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37092052993 IErMin= 7 ErrMin= 2.50D-07 ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-11 BMatP= 5.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-04 0.291D-02-0.117D-01-0.287D-01 0.596D-02 0.316D+00 Coeff-Com: 0.716D+00 Coeff: 0.537D-04 0.291D-02-0.117D-01-0.287D-01 0.596D-02 0.316D+00 Coeff: 0.716D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.70D-06 DE=-7.43D-10 OVMax= 2.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.11D+00 1.13D+00 9.42D-01 9.19D-01 CP: 1.13D+00 9.18D-01 E= -1556.37092053003 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37092053003 IErMin= 8 ErrMin= 9.99D-08 ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 9.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-04 0.252D-02-0.513D-02-0.156D-01-0.188D-01 0.676D-01 Coeff-Com: 0.346D+00 0.624D+00 Coeff: -0.630D-04 0.252D-02-0.513D-02-0.156D-01-0.188D-01 0.676D-01 Coeff: 0.346D+00 0.624D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=5.25D-07 DE=-9.91D-11 OVMax= 8.42D-07 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.37092053 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0037 KE= 1.550694848811D+03 PE=-8.325530400676D+03 EE= 2.884824215413D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 20:24:00 2018, MaxMem= 3087007744 cpu: 14231.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 20:24:00 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44935175D+02 Leave Link 801 at Mon Mar 12 20:24:00 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 20:24:00 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 Mon Mar 12 20:24:01 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 20:24:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 20:24:01 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= 61075 NPrTT= 188181 LenC2= 52049 LenP2D= 111082. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 303 Leave Link 701 at Mon Mar 12 20:24:27 2018, MaxMem= 3087007744 cpu: 311.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 20:24:27 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 Mon Mar 12 20:30:12 2018, MaxMem= 3087007744 cpu: 4133.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21121983D+00 1.28808103D+00 3.81333622D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000366615 0.000326277 0.000018210 2 6 -0.000120581 0.000151944 -0.000113714 3 6 -0.000053298 0.000053861 0.000033026 4 6 -0.000152153 0.000226053 -0.000249697 5 6 0.000036391 0.000056826 0.000041629 6 6 -0.000093898 0.000212458 -0.000224416 7 6 0.000041392 0.000136600 -0.000088289 8 8 -0.000755134 0.000119760 -0.000506800 9 14 0.000207312 -0.000759930 -0.000442106 10 1 0.000084792 -0.000114019 0.000160742 11 6 -0.000241758 0.000213807 0.000257745 12 6 -0.000040532 -0.000010181 0.000074250 13 6 0.000176580 -0.000050694 -0.000025403 14 6 0.000142435 0.000178940 0.000233062 15 6 0.000182301 -0.000030949 0.000026550 16 6 0.000172418 0.000408879 0.000439492 17 6 0.000283643 0.000159204 0.000240229 18 6 0.000240218 0.000428328 0.000417873 19 1 0.000007496 -0.000024737 0.000043513 20 1 0.000008892 -0.000004168 -0.000008389 21 1 0.000008075 0.000010719 0.000021947 22 1 0.000013130 0.000011348 -0.000001359 23 1 0.000034173 0.000016064 0.000033753 24 1 -0.000010650 -0.000005154 -0.000003130 25 1 0.000003629 -0.000001944 -0.000007947 26 6 -0.000343555 0.000027029 0.000418091 27 6 -0.000126682 -0.000091274 0.000277273 28 1 0.000005637 0.000002527 -0.000001922 29 1 -0.000009504 -0.000004323 0.000003894 30 1 -0.000047010 -0.000023040 0.000003041 31 1 0.000049093 -0.000026255 0.000024512 32 1 -0.000043588 -0.000026267 0.000023180 33 1 0.000046557 0.000053572 0.000002513 34 1 -0.000145648 -0.000121017 -0.000057556 35 1 0.000002076 0.000026123 -0.000072792 36 1 0.000008494 0.000000121 0.000004005 37 1 -0.000009144 0.000005721 -0.000011423 38 1 -0.000000116 -0.000005746 -0.000004494 39 8 0.000296302 -0.000406123 -0.000228998 40 8 0.000070247 -0.000450595 -0.000356118 41 6 0.000253583 -0.000388451 -0.000178761 42 6 0.000148504 -0.000335659 -0.000185880 43 1 0.000064484 0.000015174 0.000005274 44 1 -0.000035044 0.000047636 -0.000001959 45 1 0.000001181 0.000005672 -0.000015420 46 1 0.000005879 -0.000014116 -0.000017228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759930 RMS 0.000192753 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 20:30:12 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 Pt 27 Step number 1 out of a maximum of 500 Point Number: 27 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.837439 -0.055231 0.333138 2 6 1.827374 1.727561 0.484896 3 6 2.899083 2.483115 0.010649 4 6 0.744201 2.350879 1.096287 5 6 2.883670 3.860772 0.150677 6 6 0.736558 3.731663 1.236781 7 6 1.803142 4.483234 0.765874 8 8 0.504994 -0.617217 0.847171 9 14 -0.959524 -1.017725 -0.207233 10 1 -0.338822 -0.056166 -1.223760 11 6 3.237788 -0.779370 1.227160 12 6 2.341630 -0.601929 -1.323592 13 6 -2.670392 -0.181508 -0.418641 14 6 -3.854831 -0.749550 0.069420 15 6 -2.798085 0.935252 -1.247731 16 6 -5.101175 -0.243459 -0.276105 17 6 -4.039445 1.463051 -1.586214 18 6 -5.197222 0.865541 -1.108104 19 1 -3.787127 -1.612408 0.718698 20 1 -1.901423 1.391573 -1.655278 21 1 -6.000984 -0.714792 0.101358 22 1 -4.104021 2.330669 -2.231960 23 1 -6.168220 1.260384 -1.381637 24 1 1.643622 -1.396222 -1.601033 25 1 2.251017 0.196228 -2.057866 26 6 3.820208 -1.801115 0.239699 27 6 3.765937 -1.149046 -1.144293 28 1 1.794151 5.560123 0.875217 29 1 3.744266 2.001527 -0.469472 30 1 -0.086614 1.758452 1.458220 31 1 4.832987 -2.084289 0.521956 32 1 3.207110 -2.705911 0.243053 33 1 4.493762 -0.335380 -1.193176 34 1 3.960381 0.013351 1.435408 35 1 2.906933 -1.199597 2.175896 36 1 3.712301 4.450099 -0.219279 37 1 -0.105090 4.218388 1.711724 38 1 4.009049 -1.854299 -1.937807 39 8 -0.550326 -2.383805 -1.112687 40 8 -1.501777 -1.994487 1.104273 41 6 -0.842147 -3.598176 -0.448500 42 6 -0.906243 -3.259490 1.039998 43 1 -1.808452 -3.983914 -0.793208 44 1 -0.071882 -4.339410 -0.675999 45 1 -1.496826 -3.989706 1.599688 46 1 0.106825 -3.237624 1.467964 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 7.21760 # 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 Mon Mar 12 20:30:13 2018, MaxMem= 3087007744 cpu: 5.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.833142 -0.052984 0.332564 2 6 0 1.824025 1.730048 0.482976 3 6 0 2.897948 2.484012 0.011175 4 6 0 0.740233 2.355052 1.091569 5 6 0 2.884401 3.861683 0.151273 6 6 0 0.734483 3.735873 1.232151 7 6 0 1.803480 4.485817 0.764088 8 8 0 0.498464 -0.614644 0.842456 9 14 0 -0.958188 -1.023993 -0.211794 10 1 0 -0.336905 -0.066848 -1.232242 11 6 0 3.230533 -0.776896 1.230927 12 6 0 2.341258 -0.601911 -1.322205 13 6 0 -2.666816 -0.182662 -0.418396 14 6 0 -3.851564 -0.746088 0.074283 15 6 0 -2.793325 0.934511 -1.247151 16 6 0 -5.097269 -0.235369 -0.266986 17 6 0 -4.033858 1.466843 -1.581336 18 6 0 -5.192141 0.873680 -1.099048 19 1 0 -3.784648 -1.609185 0.723503 20 1 0 -1.896423 1.387323 -1.658095 21 1 0 -5.997490 -0.703764 0.113278 22 1 0 -4.097563 2.334242 -2.227446 23 1 0 -6.162643 1.271506 -1.369747 24 1 0 1.643385 -1.395965 -1.600661 25 1 0 2.253343 0.195377 -2.057763 26 6 0 3.813766 -1.801128 0.246644 27 6 0 3.764467 -1.150253 -1.138296 28 1 0 1.796040 5.562671 0.873815 29 1 0 3.743437 2.001109 -0.467101 30 1 0 -0.092466 1.763736 1.451538 31 1 0 4.825471 -2.085912 0.531997 32 1 0 3.198851 -2.704823 0.249323 33 1 0 4.493473 -0.337257 -1.185670 34 1 0 3.953048 0.015535 1.437663 35 1 0 2.898111 -1.194626 2.179946 36 1 0 3.714856 4.449672 -0.216749 37 1 0 -0.107536 4.223728 1.705314 38 1 0 4.009091 -1.856307 -1.930738 39 8 0 -0.546053 -2.390504 -1.116012 40 8 0 -1.500906 -2.002180 1.098814 41 6 0 -0.837033 -3.605201 -0.452228 42 6 0 -0.903409 -3.266204 1.035981 43 1 0 -1.802395 -3.992066 -0.797866 44 1 0 -0.065649 -4.345263 -0.678883 45 1 0 -1.493468 -3.996968 1.595455 46 1 0 0.109291 -3.242634 1.464974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789388 0.000000 3 C 2.770100 1.394406 0.000000 4 C 2.751213 1.391266 2.416529 0.000000 5 C 4.057417 2.403808 1.384842 2.784161 0.000000 6 C 4.046201 2.402436 2.781819 1.387971 2.409621 7 C 4.559365 2.770147 2.402491 2.403726 1.390495 8 O 1.535193 2.717336 4.006273 2.989917 5.119368 9 Si 3.005114 3.975947 5.217816 4.000167 6.226327 10 H 2.675428 3.292480 4.303167 3.525042 5.265385 11 C 1.812127 2.970263 3.497417 4.003762 4.775131 12 C 1.815975 2.994034 3.407452 4.139229 4.731788 13 C 4.564032 4.963727 6.185652 4.508655 6.891826 14 C 5.732625 6.205690 7.482877 5.633520 8.161539 15 C 4.987469 4.994611 6.031163 4.469181 6.539151 16 C 6.958687 7.233921 8.449609 6.529347 8.981527 17 C 6.355673 6.216547 7.184752 5.543039 7.523264 18 C 7.229304 7.243117 8.323179 6.495100 8.701839 19 H 5.842445 6.531886 7.868848 6.027039 8.644887 20 H 4.466191 4.306202 5.193764 3.930535 5.679133 21 H 7.860687 8.199769 9.449929 7.463934 9.986628 22 H 6.886637 6.540385 7.346498 5.866904 7.532542 23 H 8.281589 8.211559 9.245076 7.408228 9.532656 24 H 2.361560 3.761134 4.384766 4.704669 5.679107 25 H 2.439655 2.999147 3.151805 4.107553 4.326647 26 C 2.643153 4.060065 4.388234 5.237779 5.739359 27 C 2.664103 3.832750 3.908968 5.138624 5.249477 28 H 5.641800 3.852601 3.381787 3.383927 2.144751 29 H 2.916845 2.158765 1.084803 3.402053 2.140576 30 H 2.874116 2.147600 3.396471 1.082875 3.867015 31 H 3.623065 4.855166 4.987064 6.060070 6.267902 32 H 2.984014 4.648959 5.203006 5.688279 6.574762 33 H 3.076232 3.766176 3.455098 5.149869 4.691229 34 H 2.391639 2.895466 3.039981 3.989398 4.194003 35 H 2.418744 3.547828 4.270356 4.294323 5.448116 36 H 4.910856 3.385442 2.140819 3.866202 1.082048 37 H 4.892948 3.382821 3.863891 2.141809 3.390842 38 H 3.620672 4.843807 4.883036 6.128239 6.188304 39 O 3.636337 5.015275 6.073929 5.389643 7.243195 40 O 3.937306 5.036263 6.376425 4.899819 7.383335 41 C 4.512647 6.034958 7.158446 6.355761 8.364667 42 C 4.278819 5.719025 6.968898 5.856891 8.120160 43 H 5.478264 6.894495 8.042845 7.093717 9.195015 44 H 4.801260 6.467626 7.476502 6.976974 8.760475 45 H 5.311896 6.711340 7.987339 6.752146 9.110971 46 H 3.798406 5.350907 6.533347 5.645495 7.739404 6 7 8 9 10 6 C 0.000000 7 C 1.387175 0.000000 8 O 4.374307 5.265350 0.000000 9 Si 5.254183 6.239965 1.844139 0.000000 10 H 4.656371 5.412333 2.302671 1.530827 0.000000 11 C 5.157068 5.472711 2.764314 4.437103 4.392946 12 C 5.284206 5.525107 2.842853 3.506781 2.732571 13 C 5.445003 6.570884 3.434437 1.915706 2.470677 14 C 6.516170 7.734869 4.419289 2.920735 3.810669 15 C 5.141984 6.147152 4.195499 2.876704 2.652723 16 C 7.213009 8.424550 5.717249 4.213901 4.860162 17 C 5.983418 6.977803 5.545205 4.188037 4.017653 18 C 6.982229 8.090583 6.194153 4.723848 4.947287 19 H 7.017899 8.269092 4.398672 3.034156 4.253313 20 H 4.559701 5.399715 3.999514 2.964205 2.174410 21 H 8.141358 9.392041 6.537359 5.059919 5.853059 22 H 6.105902 6.957072 6.264479 5.019588 4.571456 23 H 7.772601 8.851224 7.267858 5.804870 5.979074 24 H 5.931837 6.341375 2.808937 2.972457 2.413262 25 H 5.066121 5.154910 3.485256 3.899795 2.731233 26 C 6.411832 6.620776 3.571269 4.856506 4.735282 27 C 6.218847 6.263372 3.857076 4.814335 4.243094 28 H 2.143011 1.082455 6.312203 7.221389 6.377806 29 H 3.866610 3.384234 4.368862 5.596580 4.638004 30 H 2.149720 3.387761 2.525247 3.359700 3.257831 31 H 7.149796 7.236983 4.580829 5.927192 5.817154 32 H 6.965747 7.342844 3.465941 4.507637 4.653549 33 H 6.047003 5.856592 4.488912 5.580381 4.838165 34 H 4.923648 5.005774 3.561677 5.284086 5.053600 35 H 5.467122 5.955695 2.807768 4.540989 4.835312 36 H 3.389904 2.148653 6.092158 7.197109 6.151988 37 H 1.082073 2.146294 4.951929 5.651326 5.204891 38 H 7.211061 7.235285 4.642934 5.321784 4.751604 39 O 6.684770 7.505924 2.842586 1.689621 2.335943 40 O 6.159545 7.288698 2.447132 1.723103 3.245647 41 C 7.694035 8.597460 3.521817 2.595212 3.657662 42 C 7.193765 8.215535 3.005574 2.566604 3.962530 43 H 8.383183 9.344332 4.403588 3.140959 4.212325 44 H 8.342483 9.141323 4.068196 3.470682 4.322571 45 H 8.055594 9.138856 3.996864 3.520121 4.977886 46 H 7.010324 7.942952 2.728611 2.978831 4.190427 11 12 13 14 15 11 C 0.000000 12 C 2.709227 0.000000 13 C 6.152406 5.106217 0.000000 14 C 7.175993 6.349962 1.401360 0.000000 15 C 6.734734 5.360053 1.396752 2.385471 0.000000 16 C 8.478754 7.521936 2.435734 1.388913 2.763603 17 C 8.106452 6.707384 2.437642 2.769724 1.390676 18 C 8.893516 7.679797 2.820711 2.407800 2.404154 19 H 7.082581 6.536532 2.142067 1.082082 3.366985 20 H 6.270244 4.693380 2.143645 3.372707 1.085517 21 H 9.295746 8.462015 3.412860 2.146697 3.847257 22 H 8.679891 7.134344 3.413869 3.853168 2.149712 23 H 9.959478 8.707944 3.903906 3.390722 3.388348 24 H 3.304569 1.093200 4.631165 5.781197 5.023990 25 H 3.565908 1.088321 5.199847 6.534667 5.164520 26 C 1.535586 2.463268 6.712649 7.739515 7.305395 27 C 2.457173 1.536238 6.543386 7.722541 6.882058 28 H 6.509639 6.566722 7.388893 8.505006 6.854242 29 H 3.296009 3.077827 6.772192 8.094704 6.668986 30 H 4.188771 4.383258 3.729933 4.725132 3.907068 31 H 2.178498 3.436806 7.788451 8.791789 8.386559 32 H 2.163667 2.761776 6.419750 7.319538 7.168707 33 H 2.761927 2.172719 7.202940 8.449512 7.397201 34 H 1.092114 3.255146 6.877996 7.959324 7.318899 35 H 1.088871 3.595339 6.224457 7.084710 6.976436 36 H 5.444938 5.350448 7.888278 9.183210 7.468233 37 H 6.031085 6.200747 5.520538 6.432502 5.171989 38 H 3.430365 2.173819 7.046702 8.187954 7.384363 39 O 4.730165 3.402668 3.139884 3.879086 4.015365 40 O 4.889303 4.752295 2.640439 2.855350 3.974676 41 C 5.232343 4.458492 3.881111 4.187975 5.006792 42 C 4.829507 4.815326 3.838366 3.995932 5.141059 43 H 6.307431 5.379400 3.924638 3.936510 5.045291 44 H 5.219716 4.496638 4.915401 5.277734 5.969854 45 H 5.728694 5.894428 4.470042 4.294508 5.838623 46 H 3.984570 4.441111 4.540626 4.884172 5.764490 16 17 18 19 20 16 C 0.000000 17 C 2.399142 0.000000 18 C 1.389718 1.387827 0.000000 19 H 2.142758 3.851797 3.386347 0.000000 20 H 3.848861 2.140291 3.382030 4.268075 0.000000 21 H 1.083694 3.382174 2.146311 2.467556 4.932460 22 H 3.383152 1.083465 2.145839 4.935244 2.462891 23 H 2.149832 2.148174 1.083244 4.281932 4.277522 24 H 6.968650 6.358233 7.219925 5.908532 4.503358 25 H 7.577857 6.432146 7.537537 6.888340 4.336015 26 C 9.062116 8.695191 9.490619 7.615782 6.811791 27 C 8.951344 8.237679 9.182521 7.788842 6.225364 28 H 9.079449 7.535999 8.643697 9.088574 6.121958 29 H 9.121401 7.874852 9.028567 8.433495 5.796829 30 H 5.656659 4.982072 5.770994 5.053597 3.614659 31 H 10.125396 9.776295 10.572230 8.625433 7.876783 32 H 8.671238 8.547876 9.221309 7.084810 6.807769 33 H 9.635179 8.725061 9.761403 8.590112 6.635369 34 H 9.212872 8.660907 9.529207 7.938619 6.758833 35 H 8.416279 8.323632 8.971169 6.852179 6.662175 36 H 9.980265 8.414389 9.638505 9.686919 6.553008 37 H 6.976456 5.815367 6.703766 6.964767 4.749509 38 H 9.397941 8.709445 9.633650 8.237016 6.743186 39 O 5.106762 5.221153 5.678144 3.805624 4.048374 40 O 4.233303 5.062921 5.169757 2.347506 4.386993 41 C 5.435043 6.100837 6.280583 3.748981 5.244208 42 C 5.335930 6.249144 6.331684 3.338397 5.468038 43 H 5.025017 5.949197 5.937725 3.452827 5.448547 44 H 6.509845 7.095187 7.327675 4.825326 6.096977 45 H 5.532241 6.811668 6.683094 3.422180 6.303852 46 H 6.257123 6.973153 7.184945 4.287271 5.934050 21 22 23 24 25 21 H 0.000000 22 H 4.279976 0.000000 23 H 2.475547 2.475805 0.000000 24 H 7.861278 6.875012 8.252442 0.000000 25 H 8.578935 6.703547 8.512358 1.764473 0.000000 26 C 9.873334 9.263451 10.563263 2.878758 3.425091 27 C 9.851984 8.668303 10.220861 2.184753 2.222530 28 H 10.029243 7.401021 9.316023 7.387080 6.132790 29 H 10.126146 8.043076 9.973842 4.151541 2.830416 30 H 6.538257 5.468199 6.711854 4.723644 4.503084 31 H 10.918889 10.333093 11.645923 3.892291 4.304298 32 H 9.412514 9.206748 10.299036 2.748641 3.824630 33 H 10.577423 9.056936 10.778441 3.068563 2.462199 34 H 10.064024 9.144493 10.572900 4.069187 3.890931 35 H 9.145697 8.989853 10.038894 3.988467 4.506220 36 H 10.999840 8.339774 10.440073 6.354344 4.860492 37 H 7.842596 5.912450 7.405129 6.751011 5.996842 38 H 10.278036 9.130530 10.656552 2.432577 2.703367 39 O 5.837329 6.014294 6.709753 2.453086 3.925596 40 O 4.782932 6.050718 6.208269 4.188224 5.374721 41 C 5.947138 7.004245 7.279165 3.514555 5.154859 42 C 5.776430 7.226173 7.351047 4.115317 5.614169 43 H 5.407581 6.879947 6.858863 4.388350 5.964146 44 H 7.005339 7.954255 8.318577 3.531123 5.281709 45 H 5.773063 7.840925 7.638746 5.178824 6.705249 46 H 6.750238 7.901464 8.231055 3.893809 5.369038 26 27 28 29 30 26 C 0.000000 27 C 1.531054 0.000000 28 H 7.660946 7.279193 0.000000 29 H 3.869287 3.222115 4.274943 0.000000 30 H 5.423898 5.484023 4.281603 4.295541 0.000000 31 H 1.089071 2.188850 8.233779 4.344276 6.312800 32 H 1.093066 2.159189 8.408884 4.791204 5.678566 33 H 2.157879 1.093003 6.806377 2.558681 5.692088 34 H 2.176738 2.833758 5.978405 2.759450 4.407106 35 H 2.223494 3.429763 6.970050 4.234873 4.269196 36 H 6.268734 5.675463 2.471832 2.461495 4.949054 37 H 7.335067 7.208204 2.471388 4.948679 2.473093 38 H 2.186822 1.089182 8.234339 4.134303 6.431739 39 O 4.605672 4.485455 8.526301 6.173093 4.904668 40 O 5.386311 5.783994 8.255146 6.780969 4.036117 41 C 5.037165 5.260349 9.630231 7.239589 5.744928 42 C 5.002123 5.567207 9.233762 7.183107 5.111812 43 H 6.118208 6.259532 10.345832 8.172136 6.411937 44 H 4.730653 5.008886 10.200191 7.404757 6.469875 45 H 5.899808 6.574425 10.135498 8.225341 5.930365 46 H 4.157572 4.951302 8.984876 6.666091 5.010452 31 32 33 34 35 31 H 0.000000 32 H 1.763192 0.000000 33 H 2.473540 3.056243 0.000000 34 H 2.448965 3.062893 2.701554 0.000000 35 H 2.687907 2.469504 3.821993 1.768718 0.000000 36 H 6.671428 7.188205 4.945679 4.738712 6.186220 37 H 8.094615 7.813893 7.094340 5.853962 6.214318 38 H 2.604661 2.475709 1.759904 3.853966 4.309272 39 O 5.626898 3.998405 5.442196 5.705453 4.914849 40 O 6.352269 4.827323 6.627473 5.825083 4.601341 41 C 5.944820 4.194188 6.295370 6.294942 5.166287 42 C 5.870873 4.214560 6.529992 5.875060 4.477907 43 H 7.023571 5.269351 7.290128 7.360949 6.227985 44 H 5.522132 3.769558 6.091513 6.296526 5.184910 45 H 6.686707 5.049709 7.547953 6.766802 5.242205 46 H 4.944775 3.363395 5.889667 5.038936 3.533135 36 37 38 39 40 36 H 0.000000 37 H 4.284398 0.000000 38 H 6.541384 8.193553 0.000000 39 O 8.108763 7.204183 4.658163 0.000000 40 O 8.400076 6.408686 6.289636 2.442948 0.000000 41 C 9.255060 8.153483 5.359995 1.414485 2.327259 42 C 9.079232 7.561779 5.909475 2.350666 1.399539 43 H 10.101520 8.754298 6.294302 2.060245 2.765490 44 H 9.584189 8.894591 4.936147 2.059843 3.272645 45 H 10.087441 8.337429 6.877109 3.290954 2.055696 46 H 8.660247 7.473375 5.353616 2.795906 2.065317 41 42 43 44 45 41 C 0.000000 42 C 1.527773 0.000000 43 H 1.095926 2.167498 0.000000 44 H 1.092748 2.192480 1.776286 0.000000 45 H 2.185725 1.093250 2.413182 2.707876 0.000000 46 H 2.168558 1.100068 3.055591 2.417130 1.776198 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2987644 0.1793554 0.1258127 Leave Link 202 at Mon Mar 12 20:30:16 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2333.9429743128 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035668320 Hartrees. Nuclear repulsion after empirical dispersion term = 2333.9394074809 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3704 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 401.587 Ang**2 GePol: Cavity volume = 505.727 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085190831 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2333.9308883978 Hartrees. Leave Link 301 at Mon Mar 12 20:30:17 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= 61075 NPrTT= 188181 LenC2= 52062 LenP2D= 111112. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 20:30:20 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 20:30:20 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000064 0.000001 0.000178 Rot= 1.000000 -0.000001 0.000030 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= -1555.75014805809 Leave Link 401 at Mon Mar 12 20:30:30 2018, MaxMem= 3087007744 cpu: 119.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3546. Iteration 1 A*A^-1 deviation from orthogonality is 7.88D-15 for 2920 908. Iteration 1 A^-1*A deviation from unit magnitude is 1.81D-14 for 2090. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-08 for 2063 2046. Iteration 2 A*A^-1 deviation from unit magnitude is 2.13D-14 for 2090. Iteration 2 A*A^-1 deviation from orthogonality is 1.14D-14 for 2180 653. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 191. Iteration 2 A^-1*A deviation from orthogonality is 7.77D-16 for 1839 1798. E= -1556.37096786570 DIIS: error= 2.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37096786570 IErMin= 1 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-05 BMatP= 7.17D-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= 0.693 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=1.36D-03 OVMax= 1.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 1.00D+00 E= -1556.37105823344 Delta-E= -0.000090367741 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37105823344 IErMin= 2 ErrMin= 6.84D-05 ErrMax= 6.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 7.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-01 0.108D+01 Coeff: -0.842D-01 0.108D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=2.94D-04 DE=-9.04D-05 OVMax= 6.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 E= -1556.37106287856 Delta-E= -0.000004645125 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37106287856 IErMin= 3 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-01 0.473D+00 0.583D+00 Coeff: -0.559D-01 0.473D+00 0.583D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.47D-04 DE=-4.65D-06 OVMax= 1.73D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.12D+00 8.47D-01 E= -1556.37106371559 Delta-E= -0.000000837029 Rises=F Damp=F DIIS: error= 9.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37106371559 IErMin= 4 ErrMin= 9.59D-06 ErrMax= 9.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-03-0.883D-01 0.244D+00 0.845D+00 Coeff: -0.444D-03-0.883D-01 0.244D+00 0.845D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=5.73D-05 DE=-8.37D-07 OVMax= 9.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 1.13D+00 1.00D+00 9.54D-01 E= -1556.37106388352 Delta-E= -0.000000167931 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37106388352 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.522D-01 0.484D-01 0.273D+00 0.728D+00 Coeff: 0.242D-02-0.522D-01 0.484D-01 0.273D+00 0.728D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.19D-05 DE=-1.68D-07 OVMax= 2.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.13D+00 1.02D+00 9.87D-01 9.37D-01 E= -1556.37106389001 Delta-E= -0.000000006485 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37106389001 IErMin= 6 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 6.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.126D-01-0.498D-02 0.277D-01 0.302D+00 0.687D+00 Coeff: 0.103D-02-0.126D-01-0.498D-02 0.277D-01 0.302D+00 0.687D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=3.97D-06 DE=-6.49D-09 OVMax= 1.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.00D+00 1.13D+00 1.03D+00 9.97D-01 1.00D+00 CP: 9.67D-01 E= -1556.37106389123 Delta-E= -0.000000001223 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37106389123 IErMin= 7 ErrMin= 4.27D-07 ErrMax= 4.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 9.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-04 0.243D-02-0.930D-02-0.278D-01 0.246D-01 0.274D+00 Coeff-Com: 0.736D+00 Coeff: 0.764D-04 0.243D-02-0.930D-02-0.278D-01 0.246D-01 0.274D+00 Coeff: 0.736D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.62D-06 DE=-1.22D-09 OVMax= 3.45D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.13D+00 1.03D+00 1.00D+00 1.03D+00 CP: 1.04D+00 9.29D-01 E= -1556.37106389126 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37106389126 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-04 0.249D-02-0.385D-02-0.160D-01-0.187D-01 0.568D-01 Coeff-Com: 0.336D+00 0.643D+00 Coeff: -0.679D-04 0.249D-02-0.385D-02-0.160D-01-0.187D-01 0.568D-01 Coeff: 0.336D+00 0.643D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.62D-09 MaxDP=5.10D-07 DE=-3.32D-11 OVMax= 9.16D-07 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.37106389 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0037 KE= 1.550696540742D+03 PE=-8.326107867449D+03 EE= 2.885109374418D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 20:50:10 2018, MaxMem= 3087007744 cpu: 14084.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 20:50:10 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44981665D+02 Leave Link 801 at Mon Mar 12 20:50:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 20:50:10 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 Mon Mar 12 20:50:11 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 20:50:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 20:50:11 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= 61075 NPrTT= 188181 LenC2= 52062 LenP2D= 111112. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Mon Mar 12 20:50:37 2018, MaxMem= 3087007744 cpu: 310.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 20:50:37 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 Mon Mar 12 20:56:22 2018, MaxMem= 3087007744 cpu: 4140.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21597616D+00 1.29949760D+00 3.93812684D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000612175 0.000265374 -0.000153207 2 6 -0.000195731 0.000085105 -0.000077718 3 6 -0.000038976 0.000028042 0.000019186 4 6 -0.000225165 0.000138539 -0.000199581 5 6 0.000036846 0.000047762 0.000030892 6 6 -0.000106619 0.000185478 -0.000203585 7 6 0.000013297 0.000105497 -0.000085226 8 8 -0.000118753 0.000300461 -0.000033495 9 14 0.000116394 -0.000625432 -0.000636606 10 1 -0.000105345 0.000007138 -0.000051742 11 6 -0.000415364 0.000007370 0.000094247 12 6 0.000011001 -0.000005245 0.000060339 13 6 0.000155004 -0.000078965 -0.000006480 14 6 0.000127638 0.000147894 0.000214544 15 6 0.000209837 -0.000033434 0.000003955 16 6 0.000193998 0.000342919 0.000438907 17 6 0.000256841 0.000154734 0.000234072 18 6 0.000258751 0.000369183 0.000426995 19 1 -0.000000998 0.000037082 -0.000016234 20 1 -0.000000217 -0.000020206 -0.000005100 21 1 0.000027597 0.000053313 0.000033840 22 1 0.000018725 0.000027686 0.000008346 23 1 -0.000000822 0.000054414 0.000032859 24 1 0.000006878 0.000004098 0.000007075 25 1 0.000009957 0.000000291 0.000005474 26 6 -0.000229776 -0.000027633 0.000298019 27 6 -0.000020021 -0.000063005 0.000286130 28 1 0.000004392 0.000006071 -0.000008656 29 1 -0.000001798 0.000002521 0.000011948 30 1 0.000036888 0.000049031 -0.000038969 31 1 -0.000097613 0.000019807 0.000004576 32 1 0.000002369 0.000025864 0.000019312 33 1 -0.000039457 -0.000052237 0.000014366 34 1 0.000109758 0.000117060 0.000082388 35 1 -0.000052452 -0.000012169 0.000066538 36 1 -0.000000176 -0.000003755 0.000009598 37 1 0.000003349 0.000014127 -0.000029168 38 1 -0.000004600 0.000007687 0.000056409 39 8 0.000217429 -0.000446884 -0.000170431 40 8 0.000029393 -0.000526183 -0.000334538 41 6 0.000236094 -0.000301535 -0.000159482 42 6 0.000140425 -0.000285150 -0.000193308 43 1 -0.000007605 -0.000038214 -0.000028741 44 1 0.000043304 -0.000043287 -0.000008760 45 1 0.000012316 -0.000028572 -0.000008718 46 1 -0.000004817 -0.000012642 -0.000010271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636606 RMS 0.000174150 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 20:56:23 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 500 Point Number: 28 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.833142 -0.052984 0.332564 2 6 1.824025 1.730048 0.482976 3 6 2.897948 2.484012 0.011175 4 6 0.740233 2.355052 1.091569 5 6 2.884401 3.861683 0.151273 6 6 0.734483 3.735873 1.232151 7 6 1.803480 4.485817 0.764088 8 8 0.498464 -0.614644 0.842456 9 14 -0.958188 -1.023993 -0.211794 10 1 -0.336905 -0.066848 -1.232242 11 6 3.230533 -0.776896 1.230927 12 6 2.341258 -0.601911 -1.322205 13 6 -2.666816 -0.182662 -0.418396 14 6 -3.851564 -0.746088 0.074283 15 6 -2.793325 0.934511 -1.247151 16 6 -5.097269 -0.235369 -0.266986 17 6 -4.033858 1.466843 -1.581336 18 6 -5.192141 0.873680 -1.099048 19 1 -3.784648 -1.609185 0.723503 20 1 -1.896423 1.387323 -1.658095 21 1 -5.997490 -0.703764 0.113278 22 1 -4.097563 2.334242 -2.227446 23 1 -6.162643 1.271506 -1.369747 24 1 1.643385 -1.395965 -1.600661 25 1 2.253343 0.195377 -2.057763 26 6 3.813766 -1.801128 0.246644 27 6 3.764467 -1.150253 -1.138296 28 1 1.796040 5.562671 0.873815 29 1 3.743437 2.001109 -0.467101 30 1 -0.092466 1.763736 1.451538 31 1 4.825471 -2.085912 0.531997 32 1 3.198851 -2.704823 0.249323 33 1 4.493473 -0.337257 -1.185670 34 1 3.953048 0.015535 1.437663 35 1 2.898111 -1.194626 2.179946 36 1 3.714856 4.449672 -0.216749 37 1 -0.107536 4.223728 1.705314 38 1 4.009091 -1.856307 -1.930738 39 8 -0.546053 -2.390504 -1.116012 40 8 -1.500906 -2.002180 1.098814 41 6 -0.837033 -3.605201 -0.452228 42 6 -0.903409 -3.266204 1.035981 43 1 -1.802395 -3.992066 -0.797866 44 1 -0.065649 -4.345263 -0.678883 45 1 -1.493468 -3.996968 1.595455 46 1 0.109291 -3.242634 1.464974 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 7.48586 # 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 Mon Mar 12 20:56:23 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 1.829080 -0.050528 0.331864 2 6 0 1.820660 1.732483 0.480742 3 6 0 2.896877 2.484899 0.011590 4 6 0 0.736278 2.358934 1.086764 5 6 0 2.885039 3.862559 0.151805 6 6 0 0.732249 3.739776 1.227406 7 6 0 1.803519 4.488171 0.762070 8 8 0 0.493355 -0.610764 0.840472 9 14 0 -0.957394 -1.030131 -0.216942 10 1 0 -0.338121 -0.075163 -1.240986 11 6 0 3.223377 -0.774821 1.235085 12 6 0 2.341050 -0.602143 -1.320813 13 6 0 -2.663747 -0.184481 -0.418888 14 6 0 -3.848811 -0.742986 0.078504 15 6 0 -2.788801 0.933380 -1.246960 16 6 0 -5.093678 -0.226921 -0.257599 17 6 0 -4.028389 1.470864 -1.576236 18 6 0 -5.187203 0.882461 -1.089340 19 1 0 -3.782913 -1.606581 0.727019 20 1 0 -1.891643 1.382537 -1.661314 21 1 0 -5.994392 -0.691474 0.126222 22 1 0 -4.091078 2.338496 -2.222138 23 1 0 -6.157144 1.284286 -1.356278 24 1 0 1.643282 -1.395856 -1.600328 25 1 0 2.255995 0.194424 -2.057506 26 6 0 3.808191 -1.800774 0.253489 27 6 0 3.763110 -1.151883 -1.132353 28 1 0 1.797382 5.564999 0.871927 29 1 0 3.742944 2.000767 -0.464455 30 1 0 -0.097757 1.768675 1.444997 31 1 0 4.818817 -2.086058 0.541434 32 1 0 3.192603 -2.703896 0.255755 33 1 0 4.493120 -0.340017 -1.179494 34 1 0 3.946964 0.016816 1.444343 35 1 0 2.887095 -1.191671 2.183572 36 1 0 3.717219 4.449392 -0.214135 37 1 0 -0.110131 4.228833 1.698653 38 1 0 4.008676 -1.859551 -1.922965 39 8 0 -0.541915 -2.397322 -1.119326 40 8 0 -1.500277 -2.010130 1.092857 41 6 0 -0.831669 -3.612482 -0.456052 42 6 0 -0.900402 -3.272905 1.031747 43 1 0 -1.795996 -4.000941 -0.802853 44 1 0 -0.058736 -4.351288 -0.681659 45 1 0 -1.489463 -4.004501 1.591235 46 1 0 0.111876 -3.247082 1.461758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789236 0.000000 3 C 2.769685 1.394444 0.000000 4 C 2.751291 1.391254 2.416620 0.000000 5 C 4.057058 2.403814 1.384827 2.784279 0.000000 6 C 4.046164 2.402368 2.781823 1.387992 2.409668 7 C 4.559114 2.770063 2.402447 2.403763 1.390504 8 O 1.535157 2.716975 4.005882 2.989779 5.119085 9 Si 3.004205 3.979496 5.221405 4.006737 6.232069 10 H 2.677914 3.300344 4.311389 3.535192 5.275821 11 C 1.812311 2.970391 3.497044 4.003509 4.774228 12 C 1.815966 2.994475 3.407941 4.140012 4.732662 13 C 4.557089 4.959233 6.183157 4.505121 6.891534 14 C 5.725569 6.199407 7.478504 5.626859 8.158502 15 C 4.978512 4.987048 6.026449 4.461464 6.536750 16 C 6.950047 7.224437 8.442476 6.517849 8.975043 17 C 6.345504 6.205721 7.176961 5.530126 7.516769 18 C 7.219315 7.231724 8.314577 6.480974 8.693821 19 H 5.837114 6.527636 7.865852 6.023106 8.643144 20 H 4.457602 4.300239 5.190735 3.925717 5.679314 21 H 7.852376 8.190012 9.442306 7.451815 9.979187 22 H 6.875946 6.528511 7.337744 5.852574 7.524931 23 H 8.271114 8.198834 9.235141 7.392063 9.522756 24 H 2.361735 3.761492 4.385206 4.705483 5.680040 25 H 2.439538 2.999641 3.152485 4.108659 4.328044 26 C 2.643177 4.060275 4.388166 5.237764 5.738980 27 C 2.664092 3.833374 3.909622 5.139264 5.250209 28 H 5.641527 3.852499 3.381729 3.383925 2.144733 29 H 2.916301 2.158830 1.084819 3.402147 2.140571 30 H 2.874242 2.147422 3.396390 1.082751 3.867010 31 H 3.622959 4.855295 4.986807 6.059907 6.267165 32 H 2.984183 4.649119 5.202947 5.688265 6.574475 33 H 3.076542 3.767450 3.456418 5.151128 4.692539 34 H 2.393236 2.897104 3.040871 3.990223 4.193814 35 H 2.418766 3.547900 4.270219 4.293693 5.447322 36 H 4.910445 3.385466 2.140828 3.866311 1.082039 37 H 4.893014 3.382754 3.863882 2.141807 3.390861 38 H 3.620422 4.844371 4.883937 6.128840 6.189488 39 O 3.637995 5.019688 6.077856 5.396534 7.248855 40 O 3.937482 5.040880 6.380391 4.908252 7.389523 41 C 4.515298 6.039958 7.162318 6.363690 8.370164 42 C 4.280610 5.723783 6.972256 5.865097 8.125189 43 H 5.480376 6.899273 8.046893 7.101484 9.200983 44 H 4.804957 6.472680 7.479953 6.984730 8.765145 45 H 5.313439 6.715884 7.990467 6.760305 9.115857 46 H 3.800448 5.355222 6.535657 5.653133 7.742958 6 7 8 9 10 6 C 0.000000 7 C 1.387174 0.000000 8 O 4.374241 5.265150 0.000000 9 Si 5.262419 6.247621 1.843547 0.000000 10 H 4.668235 5.424285 2.304492 1.531055 0.000000 11 C 5.156294 5.471638 2.763269 4.433104 4.393713 12 C 5.285255 5.526177 2.843449 3.504489 2.731673 13 C 5.444526 6.571514 3.425638 1.915083 2.469074 14 C 6.511624 7.731824 4.410497 2.920622 3.809460 15 C 5.137718 6.145091 4.185008 2.875824 2.650099 16 C 7.202871 8.416837 5.706840 4.213744 4.858539 17 C 5.972608 6.970148 5.533518 4.187322 4.015056 18 C 6.969324 8.080783 6.182445 4.723385 4.945062 19 H 7.015740 8.267735 4.392150 3.034289 4.252631 20 H 4.559177 5.401108 3.990037 2.963106 2.171404 21 H 8.129962 9.382987 6.527444 5.060019 5.851709 22 H 6.093228 6.947868 6.252578 5.018808 4.568708 23 H 7.756842 8.838802 7.255760 5.804482 5.976824 24 H 5.933024 6.342584 2.810018 2.968337 2.408176 25 H 5.067739 5.156647 3.486188 3.900396 2.732915 26 C 6.411524 6.620287 3.570549 4.850361 4.733191 27 C 6.219559 6.264107 3.856961 4.809986 4.241606 28 H 2.142968 1.082435 6.312014 7.229812 6.390322 29 H 3.866630 3.384215 4.368381 5.598285 4.644091 30 H 2.149766 3.387757 2.525191 3.366651 3.266805 31 H 7.149192 7.236104 4.579907 5.920704 5.815044 32 H 6.965512 7.342461 3.465406 4.499712 4.649352 33 H 6.048308 5.857903 4.489063 5.577712 4.838886 34 H 4.923605 5.005284 3.561731 5.282868 5.057806 35 H 5.465966 5.954444 2.805595 4.535269 4.834894 36 H 3.389932 2.148657 6.091853 7.202582 6.162127 37 H 1.082060 2.146275 4.952006 5.660748 5.217072 38 H 7.211954 7.236415 4.642579 5.316043 4.748029 39 O 6.692878 7.513369 2.846819 1.690009 2.334256 40 O 6.169579 7.297424 2.448774 1.723570 3.246772 41 C 7.702959 8.605150 3.528027 2.596443 3.656820 42 C 7.202883 8.223029 3.011003 2.567587 3.963209 43 H 8.392418 9.352567 4.408508 3.142014 4.210593 44 H 8.350779 9.148136 4.075931 3.471834 4.321591 45 H 8.064875 9.146404 4.001582 3.521289 4.978630 46 H 7.018260 7.948921 2.735269 2.979302 4.191466 11 12 13 14 15 11 C 0.000000 12 C 2.709415 0.000000 13 C 6.143480 5.102538 0.000000 14 C 7.166208 6.347622 1.401323 0.000000 15 C 6.724937 5.355245 1.396766 2.385515 0.000000 16 C 8.467686 7.519734 2.435648 1.388877 2.763620 17 C 8.095353 6.703160 2.437595 2.769755 1.390644 18 C 8.881857 7.676732 2.820585 2.407743 2.404115 19 H 7.073758 6.534939 2.141963 1.081994 3.366935 20 H 6.261529 4.687279 2.143668 3.372732 1.085506 21 H 9.284599 8.460584 3.412827 2.146729 3.847284 22 H 8.668701 7.129657 3.413853 3.853203 2.149709 23 H 9.947324 8.705123 3.903819 3.390697 3.388336 24 H 3.304837 1.093156 4.627496 5.779948 5.019319 25 H 3.566008 1.088333 5.199279 6.535284 5.162655 26 C 1.535617 2.463260 6.704512 7.731703 7.297072 27 C 2.457284 1.536225 6.538302 7.718467 6.876699 28 H 6.508353 6.567901 7.390832 8.502923 6.853806 29 H 3.295796 3.077953 6.769274 8.090595 6.664482 30 H 4.188480 4.383863 3.724673 4.716583 3.896931 31 H 2.178514 3.436467 7.779909 8.783276 8.378020 32 H 2.163646 2.761897 6.410883 7.311505 7.159966 33 H 2.762515 2.172576 7.198850 8.445872 7.392730 34 H 1.092728 3.257016 6.871218 7.950907 7.311205 35 H 1.089256 3.595334 6.212815 7.071426 6.964207 36 H 5.443943 5.351316 7.888689 9.181026 7.467085 37 H 6.030234 6.201918 5.521076 6.428188 5.168358 38 H 3.430249 2.173624 7.041969 8.184907 7.379915 39 O 4.727915 3.402169 3.144749 3.886797 4.019746 40 O 4.884580 4.750161 2.640461 2.854853 3.974833 41 C 5.230264 4.458262 3.887040 4.197965 5.012061 42 C 4.825694 4.813992 3.840845 4.000285 5.143091 43 H 6.305168 5.379151 3.932656 3.950331 5.052763 44 H 5.218936 4.497064 4.921119 5.287946 5.974993 45 H 5.724381 5.893122 4.473488 4.300275 5.841772 46 H 3.980565 4.439326 4.540973 4.885789 5.764316 16 17 18 19 20 16 C 0.000000 17 C 2.399192 0.000000 18 C 1.389701 1.387853 0.000000 19 H 2.142671 3.851741 3.386225 0.000000 20 H 3.848870 2.140263 3.382003 4.268004 0.000000 21 H 1.083704 3.382195 2.146257 2.467594 4.932480 22 H 3.383192 1.083468 2.145870 4.935192 2.462904 23 H 2.149838 2.148207 1.083284 4.281847 4.277523 24 H 6.968211 6.355039 7.218543 5.908006 4.496541 25 H 7.578582 6.430739 7.537370 6.889529 4.332607 26 C 9.054364 8.686973 9.482619 7.608338 6.803532 27 C 8.947818 8.233061 9.178699 7.785016 6.219270 28 H 9.072424 7.529612 8.634649 9.088027 6.125292 29 H 9.115442 7.868321 9.021564 8.430367 5.793380 30 H 5.642736 4.966529 5.754190 5.048585 3.607811 31 H 10.116937 9.767768 10.563710 8.617082 7.868515 32 H 8.663797 8.539762 9.213706 7.077005 6.798797 33 H 9.631686 8.720826 9.757624 8.586716 6.630576 34 H 9.202674 8.651266 9.518502 7.931012 6.752750 35 H 8.401356 8.309583 8.955906 6.839788 6.651769 36 H 9.975054 8.409601 9.632118 9.685688 6.554331 37 H 6.965372 5.803795 6.689377 6.963150 4.750218 38 H 9.396371 8.706682 9.632121 8.233788 6.737460 39 O 5.115834 5.227536 5.686526 3.812916 4.050043 40 O 4.232741 5.062878 5.169380 2.346725 4.387348 41 C 5.446662 6.108538 6.290965 3.759406 5.246562 42 C 5.340785 6.252137 6.335829 3.343406 5.468846 43 H 5.041352 5.960063 5.952308 3.467175 5.452333 44 H 6.522336 7.103230 7.338904 4.836040 6.098855 45 H 5.538832 6.816058 6.688883 3.428819 6.305633 46 H 6.259021 6.973537 7.186199 4.289576 5.933046 21 22 23 24 25 21 H 0.000000 22 H 4.279967 0.000000 23 H 2.475464 2.475823 0.000000 24 H 7.862009 6.871311 8.251628 0.000000 25 H 8.580348 6.701454 8.512370 1.764489 0.000000 26 C 9.865971 9.255309 10.555418 2.878789 3.425030 27 C 9.849104 8.663640 10.217461 2.184536 2.222576 28 H 10.020543 7.393073 9.303972 7.388457 6.134736 29 H 10.119920 8.035883 9.965964 4.151606 2.830496 30 H 6.523941 5.451531 6.693127 4.724349 4.503992 31 H 10.910672 10.324740 11.637537 3.891985 4.303853 32 H 9.405716 9.198787 10.291842 2.748892 3.824744 33 H 10.574324 9.052623 10.774866 3.068138 2.461962 34 H 10.053341 9.134736 10.561389 4.070947 3.892797 35 H 9.130372 8.975926 10.022931 3.988315 4.506250 36 H 10.993622 8.334114 10.431943 6.355287 4.861887 37 H 7.829846 5.898637 7.387106 6.752396 5.998645 38 H 10.277400 9.127931 10.655926 2.431913 2.703480 39 O 5.847291 6.020027 6.718719 2.451404 3.927548 40 O 4.782291 6.050785 6.207887 4.184799 5.375354 41 C 5.960288 7.011201 7.290365 3.513998 5.156633 42 C 5.782084 7.228831 7.355541 4.113570 5.615042 43 H 5.426074 6.889864 6.874556 4.387604 5.966061 44 H 7.019895 7.961537 8.330990 3.532053 5.283412 45 H 5.780726 7.844987 7.645021 5.177373 6.706171 46 H 6.752873 7.901556 8.232571 3.892121 5.369025 26 27 28 29 30 26 C 0.000000 27 C 1.530898 0.000000 28 H 7.660316 7.279954 0.000000 29 H 3.869292 3.222684 4.274913 0.000000 30 H 5.423752 5.484404 4.281593 4.295446 0.000000 31 H 1.088882 2.188325 8.232678 4.344129 6.312535 32 H 1.092970 2.158950 8.408385 4.791183 5.678437 33 H 2.157864 1.092822 6.807683 2.559945 5.693038 34 H 2.177389 2.835316 5.977516 2.760651 4.407808 35 H 2.223656 3.429919 6.968535 4.235113 4.268311 36 H 6.268295 5.676223 2.471818 2.461521 4.949040 37 H 7.334706 7.208931 2.471319 4.948687 2.473231 38 H 2.186459 1.089112 8.235605 4.135205 6.431950 39 O 4.600426 4.481577 8.534398 6.175116 4.912083 40 O 5.378495 5.778529 8.264742 6.782616 4.046040 41 C 5.031306 5.255848 9.638548 7.241252 5.754083 42 C 4.994368 5.561512 9.241868 7.184072 5.121771 43 H 6.112570 6.255347 10.354925 8.174036 6.420694 44 H 4.725754 5.004581 10.207427 7.405981 6.479054 45 H 5.891614 6.568476 10.143771 8.226006 5.940353 46 H 4.149032 4.944773 8.991196 6.665948 5.020164 31 32 33 34 35 31 H 0.000000 32 H 1.762926 0.000000 33 H 2.473122 3.056011 0.000000 34 H 2.448970 3.063343 2.703726 0.000000 35 H 2.688512 2.469137 3.822937 1.769243 0.000000 36 H 6.670571 7.187875 4.946957 4.738255 6.185442 37 H 8.093920 7.813625 7.095635 5.853698 6.212920 38 H 2.604016 2.475018 1.759664 3.855298 4.309020 39 O 5.620717 3.991423 5.439457 5.705304 4.911297 40 O 6.343562 4.817174 6.623719 5.822755 4.594406 41 C 5.937419 4.186522 6.291722 6.294334 5.163056 42 C 5.861611 4.204596 6.525450 5.872772 4.472512 43 H 7.016384 5.262043 7.286783 7.360288 6.224313 44 H 5.515229 3.763489 6.087489 6.296495 5.183691 45 H 6.676593 5.039525 7.542988 6.763674 5.236137 46 H 4.934599 3.352666 5.884091 5.035993 3.528111 36 37 38 39 40 36 H 0.000000 37 H 4.284391 0.000000 38 H 6.542767 8.194456 0.000000 39 O 8.114005 7.213416 4.652195 0.000000 40 O 8.405708 6.420604 6.282231 2.441747 0.000000 41 C 9.259845 8.163921 5.352901 1.414392 2.326733 42 C 9.083420 7.572672 5.901436 2.349952 1.399351 43 H 10.106941 8.765207 6.287641 2.060211 2.764868 44 H 9.587929 8.904326 4.928838 2.059855 3.272303 45 H 10.091442 8.348765 6.868766 3.290594 2.055726 46 H 8.662726 7.482961 5.344777 2.794911 2.065229 41 42 43 44 45 41 C 0.000000 42 C 1.527607 0.000000 43 H 1.095946 2.167460 0.000000 44 H 1.092776 2.192504 1.776374 0.000000 45 H 2.185808 1.093276 2.413634 2.708004 0.000000 46 H 2.168361 1.100128 3.055608 2.417150 1.776157 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2982468 0.1797376 0.1258530 Leave Link 202 at Mon Mar 12 20:56:24 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2334.0699451205 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035679062 Hartrees. Nuclear repulsion after empirical dispersion term = 2334.0663772144 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3701 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.62D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.24% GePol: Cavity surface area = 401.559 Ang**2 GePol: Cavity volume = 505.702 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085194874 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2334.0578577269 Hartrees. Leave Link 301 at Mon Mar 12 20:56:24 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= 61075 NPrTT= 188181 LenC2= 52071 LenP2D= 111130. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 961 961 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 20:56:28 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 20:56:28 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000058 -0.000002 0.000199 Rot= 1.000000 -0.000004 0.000029 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= -1555.75025637001 Leave Link 401 at Mon Mar 12 20:56:38 2018, MaxMem= 3087007744 cpu: 119.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1928. Iteration 1 A*A^-1 deviation from orthogonality is 8.05D-15 for 2776 2683. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 660. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-10 for 2062 2045. Iteration 2 A*A^-1 deviation from unit magnitude is 1.04D-14 for 326. Iteration 2 A*A^-1 deviation from orthogonality is 1.22D-14 for 2228 580. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 141. Iteration 2 A^-1*A deviation from orthogonality is 1.31D-15 for 1919 64. E= -1556.37110041994 DIIS: error= 3.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37110041994 IErMin= 1 ErrMin= 3.04D-04 ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-05 BMatP= 7.38D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=1.47D-03 OVMax= 1.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 1.00D+00 E= -1556.37119650474 Delta-E= -0.000096084794 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37119650474 IErMin= 2 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 7.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-01 0.110D+01 Coeff: -0.985D-01 0.110D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=1.57D-04 DE=-9.61D-05 OVMax= 5.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 1.11D+00 E= -1556.37120179512 Delta-E= -0.000005290385 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37120179512 IErMin= 3 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-07 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.382D+00 0.668D+00 Coeff: -0.494D-01 0.382D+00 0.668D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.00D-04 DE=-5.29D-06 OVMax= 1.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.12D+00 9.49D-01 E= -1556.37120230211 Delta-E= -0.000000506992 Rises=F Damp=F DIIS: error= 8.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37120230211 IErMin= 4 ErrMin= 8.82D-06 ErrMax= 8.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.115D+00 0.343D+00 0.769D+00 Coeff: 0.274D-02-0.115D+00 0.343D+00 0.769D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=4.30D-05 DE=-5.07D-07 OVMax= 8.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.12D+00 1.12D+00 8.33D-01 E= -1556.37120248737 Delta-E= -0.000000185258 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37120248737 IErMin= 5 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.554D-01 0.919D-01 0.264D+00 0.696D+00 Coeff: 0.284D-02-0.554D-01 0.919D-01 0.264D+00 0.696D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=7.29D-06 DE=-1.85D-07 OVMax= 1.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.65D-08 CP: 1.00D+00 1.12D+00 1.13D+00 8.68D-01 9.81D-01 E= -1556.37120249281 Delta-E= -0.000000005432 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37120249281 IErMin= 6 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-10 BMatP= 5.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-03-0.743D-02-0.868D-02 0.458D-02 0.275D+00 0.735D+00 Coeff: 0.802D-03-0.743D-02-0.868D-02 0.458D-02 0.275D+00 0.735D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=2.88D-06 DE=-5.43D-09 OVMax= 6.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 1.12D+00 1.14D+00 8.74D-01 1.06D+00 CP: 9.19D-01 E= -1556.37120249371 Delta-E= -0.000000000907 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37120249371 IErMin= 7 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 7.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.370D-02-0.142D-01-0.289D-01 0.286D-01 0.287D+00 Coeff-Com: 0.723D+00 Coeff: -0.137D-04 0.370D-02-0.142D-01-0.289D-01 0.286D-01 0.287D+00 Coeff: 0.723D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=8.68D-07 DE=-9.07D-10 OVMax= 2.75D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.12D+00 1.14D+00 8.75D-01 1.08D+00 CP: 1.01D+00 9.37D-01 E= -1556.37120249347 Delta-E= 0.000000000240 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37120249371 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-04 0.265D-02-0.636D-02-0.152D-01-0.119D-01 0.739D-01 Coeff-Com: 0.366D+00 0.591D+00 Coeff: -0.842D-04 0.265D-02-0.636D-02-0.152D-01-0.119D-01 0.739D-01 Coeff: 0.366D+00 0.591D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.34D-09 MaxDP=2.56D-07 DE= 2.40D-10 OVMax= 8.99D-07 Error on total polarization charges = 0.01680 SCF Done: E(RM062X) = -1556.37120249 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0037 KE= 1.550696366496D+03 PE=-8.326358498296D+03 EE= 2.885233071579D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.35 (included in total energy above) Leave Link 502 at Mon Mar 12 21:16:10 2018, MaxMem= 3087007744 cpu: 13993.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 21:16:10 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44764211D+02 Leave Link 801 at Mon Mar 12 21:16:10 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 21:16:10 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 Mon Mar 12 21:16:11 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 21:16:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 21:16:11 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= 61075 NPrTT= 188181 LenC2= 52071 LenP2D= 111130. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 304 Leave Link 701 at Mon Mar 12 21:16:37 2018, MaxMem= 3087007744 cpu: 311.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 21:16:38 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 Mon Mar 12 21:22:24 2018, MaxMem= 3087007744 cpu: 4157.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21293594D+00 1.30709906D+00 4.00489896D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000367059 0.000239200 0.000008041 2 6 -0.000114615 0.000118087 -0.000097128 3 6 -0.000051237 0.000035795 0.000020361 4 6 -0.000147704 0.000169069 -0.000211393 5 6 0.000019682 0.000041461 0.000019388 6 6 -0.000099823 0.000174029 -0.000209464 7 6 -0.000003968 0.000097722 -0.000092265 8 8 -0.000443392 0.000088363 -0.000298244 9 14 0.000137271 -0.000564239 -0.000421939 10 1 0.000051718 -0.000117192 -0.000011199 11 6 -0.000214733 0.000188250 0.000356663 12 6 -0.000017799 -0.000005620 0.000057968 13 6 0.000051504 -0.000073651 0.000009547 14 6 0.000121349 0.000151160 0.000168638 15 6 0.000178466 -0.000032419 -0.000007528 16 6 0.000158591 0.000340717 0.000414475 17 6 0.000226898 0.000148164 0.000242891 18 6 0.000239062 0.000402935 0.000407911 19 1 0.000012245 0.000001796 0.000027835 20 1 -0.000008880 -0.000021984 -0.000004010 21 1 0.000036957 0.000050361 0.000035887 22 1 0.000019686 0.000026766 0.000012154 23 1 0.000022773 0.000049289 0.000044313 24 1 -0.000001529 -0.000001110 -0.000000888 25 1 0.000009142 -0.000009093 0.000002520 26 6 -0.000267966 0.000039718 0.000320326 27 6 -0.000096040 -0.000066996 0.000244888 28 1 0.000005523 0.000019350 -0.000004708 29 1 -0.000009669 -0.000001391 0.000009816 30 1 -0.000042453 0.000010954 -0.000027662 31 1 0.000010202 -0.000018033 0.000066559 32 1 -0.000046953 -0.000019895 0.000020428 33 1 0.000041207 0.000035492 0.000037163 34 1 -0.000188795 -0.000143761 -0.000053087 35 1 0.000014445 0.000078357 -0.000148385 36 1 0.000005708 -0.000002998 0.000012207 37 1 -0.000004167 0.000017323 -0.000026454 38 1 0.000004824 -0.000015992 0.000008906 39 8 0.000253313 -0.000315949 -0.000207887 40 8 0.000066190 -0.000416131 -0.000335619 41 6 0.000242745 -0.000299704 -0.000159193 42 6 0.000129149 -0.000295865 -0.000171849 43 1 0.000011095 -0.000038661 -0.000020253 44 1 0.000033017 -0.000025778 -0.000009209 45 1 0.000013652 -0.000019925 -0.000019224 46 1 0.000010372 -0.000017969 -0.000011299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564239 RMS 0.000161214 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 21:22:24 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 Pt 29 Step number 1 out of a maximum of 500 Point Number: 29 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.829080 -0.050528 0.331864 2 6 1.820660 1.732483 0.480742 3 6 2.896877 2.484899 0.011590 4 6 0.736278 2.358934 1.086764 5 6 2.885039 3.862559 0.151805 6 6 0.732249 3.739776 1.227406 7 6 1.803519 4.488171 0.762070 8 8 0.493355 -0.610764 0.840472 9 14 -0.957394 -1.030131 -0.216942 10 1 -0.338121 -0.075163 -1.240986 11 6 3.223377 -0.774821 1.235085 12 6 2.341050 -0.602143 -1.320813 13 6 -2.663747 -0.184481 -0.418888 14 6 -3.848811 -0.742986 0.078504 15 6 -2.788801 0.933380 -1.246960 16 6 -5.093678 -0.226921 -0.257599 17 6 -4.028389 1.470864 -1.576236 18 6 -5.187203 0.882461 -1.089340 19 1 -3.782913 -1.606581 0.727019 20 1 -1.891643 1.382537 -1.661314 21 1 -5.994392 -0.691474 0.126222 22 1 -4.091078 2.338496 -2.222138 23 1 -6.157144 1.284286 -1.356278 24 1 1.643282 -1.395856 -1.600328 25 1 2.255995 0.194424 -2.057506 26 6 3.808191 -1.800774 0.253489 27 6 3.763110 -1.151883 -1.132353 28 1 1.797382 5.564999 0.871927 29 1 3.742944 2.000767 -0.464455 30 1 -0.097757 1.768675 1.444997 31 1 4.818817 -2.086058 0.541434 32 1 3.192603 -2.703896 0.255755 33 1 4.493120 -0.340017 -1.179494 34 1 3.946964 0.016816 1.444343 35 1 2.887095 -1.191671 2.183572 36 1 3.717219 4.449392 -0.214135 37 1 -0.110131 4.228833 1.698653 38 1 4.008676 -1.859551 -1.922965 39 8 -0.541915 -2.397322 -1.119326 40 8 -1.500277 -2.010130 1.092857 41 6 -0.831669 -3.612482 -0.456052 42 6 -0.900402 -3.272905 1.031747 43 1 -1.795996 -4.000941 -0.802853 44 1 -0.058736 -4.351288 -0.681659 45 1 -1.489463 -4.004501 1.591235 46 1 0.111876 -3.247082 1.461758 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26876 NET REACTION COORDINATE UP TO THIS POINT = 7.75463 # 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 Mon Mar 12 21:22:25 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 1.825069 -0.048526 0.331318 2 6 0 1.817270 1.734690 0.478756 3 6 0 2.895667 2.485609 0.012128 4 6 0 0.732129 2.362765 1.081766 5 6 0 2.885481 3.863283 0.152243 6 6 0 0.729809 3.743655 1.222359 7 6 0 1.803400 4.490498 0.759895 8 8 0 0.487713 -0.608604 0.836424 9 14 0 -0.956336 -1.036052 -0.221716 10 1 0 -0.336846 -0.085892 -1.250634 11 6 0 3.216247 -0.772309 1.239105 12 6 0 2.341339 -0.602198 -1.319397 13 6 0 -2.660699 -0.185819 -0.418936 14 6 0 -3.845921 -0.739710 0.083030 15 6 0 -2.784456 0.932474 -1.246679 16 6 0 -5.090001 -0.218580 -0.248223 17 6 0 -4.023111 1.474992 -1.571024 18 6 0 -5.182326 0.891235 -1.079547 19 1 0 -3.780750 -1.603504 0.731411 20 1 0 -1.887131 1.377983 -1.664504 21 1 0 -5.991048 -0.679476 0.139151 22 1 0 -4.084845 2.342913 -2.216657 23 1 0 -6.151702 1.297043 -1.342602 24 1 0 1.643974 -1.395808 -1.600160 25 1 0 2.259021 0.193553 -2.057273 26 6 0 3.801979 -1.800763 0.260728 27 6 0 3.762398 -1.152903 -1.125968 28 1 0 1.798662 5.567336 0.869926 29 1 0 3.742216 2.000246 -0.461803 30 1 0 -0.103999 1.773787 1.437555 31 1 0 4.811177 -2.087987 0.552634 32 1 0 3.184225 -2.702586 0.262019 33 1 0 4.493541 -0.341611 -1.170863 34 1 0 3.939599 0.018952 1.447031 35 1 0 2.878209 -1.186466 2.187569 36 1 0 3.719474 4.448847 -0.211603 37 1 0 -0.113090 4.233949 1.691391 38 1 0 4.009976 -1.861246 -1.915460 39 8 0 -0.537891 -2.403707 -1.122756 40 8 0 -1.499360 -2.017669 1.087225 41 6 0 -0.826078 -3.619394 -0.459965 42 6 0 -0.897489 -3.279456 1.027562 43 1 0 -1.789131 -4.009937 -0.808017 44 1 0 -0.051316 -4.356688 -0.684379 45 1 0 -1.486000 -4.011797 1.586638 46 1 0 0.114294 -3.251923 1.458842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789318 0.000000 3 C 2.769459 1.394476 0.000000 4 C 2.751730 1.391269 2.416632 0.000000 5 C 4.056944 2.403871 1.384818 2.784330 0.000000 6 C 4.046504 2.402386 2.781777 1.388031 2.409644 7 C 4.559264 2.770146 2.402453 2.403844 1.390518 8 O 1.535364 2.717844 4.006478 2.991483 5.120076 9 Si 3.002877 3.982532 5.224433 4.012722 6.237218 10 H 2.679150 3.308402 4.319297 3.546649 5.286534 11 C 1.811992 2.969901 3.496038 4.003035 4.772776 12 C 1.816025 2.994837 3.408048 4.140791 4.733111 13 C 4.550148 4.954433 6.180255 4.500963 6.890689 14 C 5.718349 6.192817 7.473735 5.619730 8.155005 15 C 4.969925 4.979614 6.021679 4.453511 6.534127 16 C 6.941397 7.214856 8.435124 6.506106 8.968295 17 C 6.335710 6.195085 7.169184 5.517041 7.510142 18 C 7.209527 7.220392 8.305887 6.466642 8.685615 19 H 5.831230 6.522668 7.862109 6.018315 8.640593 20 H 4.449569 4.294577 5.187783 3.920755 5.679359 21 H 7.843896 8.180058 9.434383 7.439413 9.971439 22 H 6.865730 6.516912 7.329078 5.838085 7.517225 23 H 8.260838 8.186170 9.225121 7.375666 9.512667 24 H 2.361900 3.761907 4.385386 4.706492 5.680696 25 H 2.439730 3.000282 3.152977 4.109799 4.329127 26 C 2.642630 4.060300 4.388188 5.237657 5.738742 27 C 2.663940 3.833648 3.909637 5.139703 5.250232 28 H 5.641693 3.852602 3.381757 3.384028 2.144771 29 H 2.915812 2.158840 1.084820 3.402154 2.140550 30 H 2.875046 2.147580 3.396547 1.082863 3.867171 31 H 3.622875 4.856109 4.987896 6.060347 6.267873 32 H 2.982640 4.648113 5.202219 5.687051 6.573579 33 H 3.076230 3.767585 3.456276 5.151331 4.692291 34 H 2.391779 2.895789 3.038608 3.989329 4.191243 35 H 2.418611 3.546658 4.268136 4.292493 5.444499 36 H 4.910183 3.385502 2.140798 3.866363 1.082041 37 H 4.893450 3.382761 3.863837 2.141814 3.390841 38 H 3.620468 4.844687 4.883895 6.129431 6.189517 39 O 3.639339 5.023739 6.081340 5.402974 7.253983 40 O 3.937100 5.044846 6.383699 4.916074 7.395041 41 C 4.517278 6.044393 7.165565 6.371120 8.375018 42 C 4.282054 5.728242 6.975322 5.873096 8.129930 43 H 5.482090 6.903814 8.050596 7.109105 9.206612 44 H 4.807569 6.476834 7.482437 6.991717 8.768845 45 H 5.314746 6.720201 7.993395 6.768311 9.120538 46 H 3.802607 5.359758 6.538218 5.661151 7.746796 6 7 8 9 10 6 C 0.000000 7 C 1.387172 0.000000 8 O 4.376040 5.266662 0.000000 9 Si 5.270108 6.254795 1.840557 0.000000 10 H 4.681761 5.437483 2.304113 1.531418 0.000000 11 C 5.155249 5.470184 2.762942 4.428770 4.392544 12 C 5.286209 5.527060 2.843155 3.502540 2.728365 13 C 5.443359 6.571587 3.415725 1.914849 2.470223 14 C 6.506607 7.728392 4.400588 2.920683 3.810478 15 C 5.133122 6.142825 4.173887 2.875355 2.651015 16 C 7.192504 8.408965 5.695566 4.213805 4.859518 17 C 5.961549 6.962377 5.521296 4.187013 4.015913 18 C 6.956178 8.070850 6.170074 4.723273 4.945981 19 H 7.012723 8.265616 4.384134 3.034431 4.253484 20 H 4.558373 5.402359 3.980082 2.962361 2.172004 21 H 8.118334 9.373759 6.516560 5.060207 5.852678 22 H 6.080280 6.938546 6.240276 5.018442 4.569441 23 H 7.740809 8.826227 7.243029 5.804442 5.977752 24 H 5.934341 6.343806 2.809550 2.964986 2.400353 25 H 5.069291 5.158272 3.486326 3.901245 2.732633 26 C 6.411205 6.619928 3.568897 4.843459 4.728094 27 C 6.219930 6.264354 3.856268 4.806015 4.237671 28 H 2.143004 1.082456 6.313632 7.237847 6.404386 29 H 3.866585 3.384215 4.368442 5.599387 4.648976 30 H 2.149866 3.387907 2.527305 3.372663 3.277039 31 H 7.149416 7.236445 4.578368 5.913577 5.810533 32 H 6.964226 7.341322 3.462062 4.489497 4.640382 33 H 6.048355 5.857812 4.488557 5.575328 4.837809 34 H 4.922057 5.003021 3.561205 5.279008 5.057308 35 H 5.463822 5.951586 2.806062 4.531116 4.834157 36 H 3.389932 2.148693 6.092655 7.207455 6.172291 37 H 1.082062 2.146261 4.954014 5.669564 5.231310 38 H 7.212513 7.236792 4.642016 5.311682 4.742230 39 O 6.700500 7.520378 2.848270 1.690399 2.330030 40 O 6.179022 7.305587 2.448842 1.723884 3.247889 41 C 7.711387 8.612349 3.531504 2.597573 3.653784 42 C 7.211805 8.230348 3.014758 2.568466 3.962745 43 H 8.401529 9.360663 4.411039 3.143452 4.207513 44 H 8.358312 9.154158 4.080628 3.472714 4.317623 45 H 8.074004 9.153833 4.005007 3.522179 4.978292 46 H 7.026586 7.955293 2.741164 2.980035 4.191484 11 12 13 14 15 11 C 0.000000 12 C 2.709306 0.000000 13 C 6.134458 5.099469 0.000000 14 C 7.156241 6.345699 1.401255 0.000000 15 C 6.715195 5.351101 1.396800 2.385588 0.000000 16 C 8.456508 7.517938 2.435513 1.388899 2.763581 17 C 8.084274 6.699571 2.437573 2.769872 1.390608 18 C 8.870150 7.674204 2.820470 2.407809 2.404041 19 H 7.064461 6.533636 2.141879 1.082029 3.366990 20 H 6.252933 4.681899 2.143670 3.372737 1.085471 21 H 9.273230 8.459433 3.412679 2.146706 3.847224 22 H 8.657531 7.125629 3.413865 3.853337 2.149699 23 H 9.935084 8.702838 3.903733 3.390784 3.388282 24 H 3.304879 1.093144 4.624887 5.779493 5.015659 25 H 3.565849 1.088327 5.199204 6.536221 5.161369 26 C 1.535585 2.463092 6.695984 7.723198 7.288621 27 C 2.456970 1.536262 6.533860 7.714851 6.872021 28 H 6.506685 6.568926 7.392283 8.500550 6.853242 29 H 3.294965 3.077441 6.765947 8.086039 6.659851 30 H 4.188798 4.384720 3.717974 4.706845 3.885585 31 H 2.178543 3.436884 7.771173 8.774037 8.369848 32 H 2.163721 2.760972 6.400075 7.301224 7.149475 33 H 2.761327 2.173004 7.195334 8.442592 7.389065 34 H 1.092046 3.254748 6.862048 7.940427 7.300925 35 H 1.088751 3.595610 6.202795 7.059929 6.953397 36 H 5.442266 5.351590 7.888581 9.178405 7.465746 37 H 6.029235 6.203014 5.520701 6.423249 5.164125 38 H 3.430317 2.173671 7.038790 8.183332 7.376751 39 O 4.725822 3.402068 3.149716 3.894338 4.023993 40 O 4.879646 4.748301 2.640626 2.854459 3.975163 41 C 5.228109 4.458096 3.893194 4.207953 5.017336 42 C 4.822174 4.813100 3.843417 4.004460 5.145208 43 H 6.302916 5.379124 3.941433 3.964686 5.060684 44 H 5.217713 4.497137 4.927017 5.298157 5.980090 45 H 5.720681 5.892277 4.476646 4.305417 5.844612 46 H 3.977296 4.438399 4.541766 4.887471 5.764700 16 17 18 19 20 16 C 0.000000 17 C 2.399217 0.000000 18 C 1.389717 1.387841 0.000000 19 H 2.142857 3.851893 3.386400 0.000000 20 H 3.848797 2.140224 3.381924 4.267958 0.000000 21 H 1.083683 3.382189 2.146250 2.467796 4.932387 22 H 3.383241 1.083485 2.145892 4.935361 2.462907 23 H 2.149881 2.148195 1.083313 4.282069 4.277468 24 H 6.968502 6.352809 7.218031 5.908214 4.490742 25 H 7.579620 6.429907 7.537663 6.890937 4.329864 26 C 9.045974 8.678590 9.474225 7.599884 6.795360 27 C 8.944740 8.229098 9.175443 7.781516 6.213903 28 H 9.065361 7.523201 8.625576 9.086802 6.128547 29 H 9.109164 7.861715 9.014376 8.426494 5.789927 30 H 5.627752 4.949774 5.736211 5.042146 3.599860 31 H 10.107887 9.759579 10.555088 8.607433 7.861042 32 H 8.654101 8.529824 9.204050 7.066767 6.788313 33 H 9.628639 8.717427 9.754520 8.583410 6.626739 34 H 9.190429 8.639065 9.505472 7.921380 6.743842 35 H 8.388221 8.296902 8.942210 6.829059 6.642539 36 H 9.969607 8.404728 9.625589 9.683676 6.555543 37 H 6.953903 5.791671 6.674503 6.960542 4.750347 38 H 9.396150 8.705149 9.631891 8.232119 6.732864 39 O 5.124578 5.233737 5.694672 3.820261 4.051558 40 O 4.232357 5.063031 5.169223 2.345821 4.387805 41 C 5.458151 6.116227 6.301314 3.770050 5.248859 42 C 5.345441 6.255152 6.339905 3.348091 5.469766 43 H 5.058013 5.971372 5.967327 3.482428 5.456451 44 H 6.534716 7.111243 7.350110 4.846974 6.100599 45 H 5.544730 6.820015 6.694109 3.434700 6.307183 46 H 6.260985 6.974376 7.187723 4.291597 5.932708 21 22 23 24 25 21 H 0.000000 22 H 4.279985 0.000000 23 H 2.475486 2.475825 0.000000 24 H 7.863326 6.868586 8.251687 0.000000 25 H 8.581963 6.699984 8.512855 1.764456 0.000000 26 C 9.857761 9.247134 10.547172 2.878173 3.425076 27 C 9.846541 8.659651 10.214624 2.184396 2.222705 28 H 10.011806 7.385090 9.291876 7.389901 6.136609 29 H 10.113282 8.028688 9.957907 4.151104 2.830112 30 H 6.508586 5.433628 6.673175 4.725406 4.504979 31 H 10.901511 10.317027 11.629061 3.891634 4.304711 32 H 9.396473 9.189139 10.282576 2.747318 3.823969 33 H 10.571514 9.049258 10.771995 3.068496 2.462763 34 H 10.040722 9.122231 10.547507 4.069007 3.890369 35 H 9.116839 8.963138 10.008457 3.989242 4.506276 36 H 10.987126 8.328421 10.423681 6.355768 4.862813 37 H 7.816749 5.884191 7.368538 6.753943 6.000350 38 H 10.278059 9.126435 10.656578 2.431875 2.703360 39 O 5.856817 6.025604 6.727463 2.450369 3.929605 40 O 4.781722 6.051037 6.207710 4.182021 5.376133 41 C 5.973188 7.018164 7.301553 3.513621 5.158274 42 C 5.787357 7.231544 7.359944 4.112431 5.616187 43 H 5.444741 6.900237 6.890707 4.387182 5.968040 44 H 7.034238 7.968807 8.343419 3.532630 5.284618 45 H 5.787490 7.848655 7.650687 5.176467 6.707327 46 H 6.755314 7.902167 8.234311 3.891346 5.369751 26 27 28 29 30 26 C 0.000000 27 C 1.531083 0.000000 28 H 7.659849 7.280211 0.000000 29 H 3.869534 3.222402 4.274932 0.000000 30 H 5.423928 5.485089 4.281745 4.295605 0.000000 31 H 1.089122 2.189069 8.232854 4.345734 6.313109 32 H 1.093118 2.159238 8.407196 4.790814 5.677343 33 H 2.157970 1.093061 6.807558 2.559599 5.693517 34 H 2.176606 2.832837 5.975051 2.758284 4.407972 35 H 2.223382 3.429642 6.965303 4.233298 4.268393 36 H 6.267976 5.676047 2.471890 2.461456 4.949203 37 H 7.334325 7.209376 2.471340 4.948643 2.473239 38 H 2.186942 1.089194 8.236026 4.134723 6.432805 39 O 4.594784 4.478505 8.542119 6.176648 4.918833 40 O 5.369762 5.773400 8.273843 6.783602 4.055232 41 C 5.024513 5.251785 9.646444 7.242214 5.762671 42 C 4.985938 5.556480 9.249854 7.184729 5.131567 43 H 6.105996 6.251657 10.363972 8.175449 6.429131 44 H 4.719520 5.000366 10.213939 7.406149 6.487535 45 H 5.882978 6.563321 10.151969 8.226482 5.950221 46 H 4.140093 4.939210 8.997958 6.666032 5.030494 31 32 33 34 35 31 H 0.000000 32 H 1.763281 0.000000 33 H 2.474098 3.056414 0.000000 34 H 2.449242 3.062941 2.700042 0.000000 35 H 2.687400 2.469819 3.821275 1.768609 0.000000 36 H 6.671287 7.187058 4.946498 4.735345 6.182273 37 H 8.093951 7.812228 7.095724 5.852367 6.210874 38 H 2.604769 2.476113 1.759987 3.853108 4.309417 39 O 5.614191 3.982597 5.437818 5.702718 4.910159 40 O 6.333531 4.804795 6.619895 5.818897 4.589637 41 C 5.928677 4.176641 6.288687 6.291730 5.162394 42 C 5.850986 4.192759 6.521290 5.869657 4.470136 43 H 7.007805 5.252468 7.284247 7.357685 6.223310 44 H 5.506455 3.755057 6.083851 6.294167 5.184642 45 H 6.665182 5.027887 7.538501 6.760440 5.233539 46 H 4.923076 3.340454 5.879037 5.033063 3.526526 36 37 38 39 40 36 H 0.000000 37 H 4.284404 0.000000 38 H 6.542537 8.195149 0.000000 39 O 8.118673 7.222074 4.648198 0.000000 40 O 8.410649 6.431912 6.276415 2.440792 0.000000 41 C 9.263921 8.173841 5.347613 1.414297 2.326505 42 C 9.087273 7.583350 5.895415 2.349492 1.399254 43 H 10.111946 8.775979 6.282750 2.060252 2.764967 44 H 9.590611 8.913313 4.923098 2.059870 3.272067 45 H 10.095202 8.359915 6.862603 3.290239 2.055757 46 H 8.665424 7.492934 5.338187 2.794541 2.065275 41 42 43 44 45 41 C 0.000000 42 C 1.527546 0.000000 43 H 1.095964 2.167482 0.000000 44 H 1.092804 2.192529 1.776379 0.000000 45 H 2.185878 1.093267 2.413765 2.708281 0.000000 46 H 2.168214 1.100211 3.055529 2.416883 1.776142 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2977514 0.1801324 0.1258985 Leave Link 202 at Mon Mar 12 21:22:26 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2334.2993151026 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035688297 Hartrees. Nuclear repulsion after empirical dispersion term = 2334.2957462729 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3698 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-08 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 401.485 Ang**2 GePol: Cavity volume = 505.628 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085171047 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2334.2872291682 Hartrees. Leave Link 301 at Mon Mar 12 21:22:26 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= 61075 NPrTT= 188181 LenC2= 52073 LenP2D= 111146. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 961 961 961 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 21:22:29 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 21:22:30 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000070 0.000014 0.000190 Rot= 1.000000 -0.000002 0.000030 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= -1555.75040125618 Leave Link 401 at Mon Mar 12 21:22:40 2018, MaxMem= 3087007744 cpu: 118.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2372. Iteration 1 A*A^-1 deviation from orthogonality is 9.48D-15 for 2023 42. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2067. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-09 for 2042 2041. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 76. Iteration 2 A*A^-1 deviation from orthogonality is 1.51D-14 for 2064 34. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 54. Iteration 2 A^-1*A deviation from orthogonality is 9.09D-16 for 1858 356. E= -1556.37123305143 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37123305143 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-05 BMatP= 7.49D-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= 0.692 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.29D-03 OVMax= 1.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.92D-05 CP: 1.00D+00 E= -1556.37133089324 Delta-E= -0.000097841808 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37133089324 IErMin= 2 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 7.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-01 0.109D+01 Coeff: -0.940D-01 0.109D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=2.28D-04 DE=-9.78D-05 OVMax= 5.95D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 1.00D+00 1.11D+00 E= -1556.37133617553 Delta-E= -0.000005282296 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37133617553 IErMin= 3 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-07 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01 0.434D+00 0.620D+00 Coeff: -0.544D-01 0.434D+00 0.620D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.35D-04 DE=-5.28D-06 OVMax= 1.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.12D+00 8.92D-01 E= -1556.37133684901 Delta-E= -0.000000673479 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37133684901 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 9.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.103D+00 0.289D+00 0.813D+00 Coeff: 0.139D-02-0.103D+00 0.289D+00 0.813D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.08D-07 MaxDP=5.28D-05 DE=-6.73D-07 OVMax= 9.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.13D+00 1.06D+00 8.95D-01 E= -1556.37133703189 Delta-E= -0.000000182875 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37133703189 IErMin= 5 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.545D-01 0.697D-01 0.279D+00 0.703D+00 Coeff: 0.271D-02-0.545D-01 0.697D-01 0.279D+00 0.703D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=8.53D-06 DE=-1.83D-07 OVMax= 1.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.12D-08 CP: 1.00D+00 1.13D+00 1.08D+00 9.30D-01 9.67D-01 E= -1556.37133703863 Delta-E= -0.000000006748 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37133703863 IErMin= 6 ErrMin= 8.58D-07 ErrMax= 8.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 6.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-03-0.100D-01-0.648D-02 0.165D-01 0.284D+00 0.715D+00 Coeff: 0.942D-03-0.100D-01-0.648D-02 0.165D-01 0.284D+00 0.715D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=3.76D-06 DE=-6.75D-09 OVMax= 9.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 1.13D+00 1.08D+00 9.38D-01 1.05D+00 CP: 9.42D-01 E= -1556.37133703962 Delta-E= -0.000000000990 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37133703962 IErMin= 7 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 9.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-04 0.296D-02-0.113D-01-0.278D-01 0.270D-01 0.268D+00 Coeff-Com: 0.741D+00 Coeff: 0.325D-04 0.296D-02-0.113D-01-0.278D-01 0.270D-01 0.268D+00 Coeff: 0.741D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.31D-06 DE=-9.90D-10 OVMax= 3.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.13D+00 1.09D+00 9.40D-01 1.07D+00 CP: 1.02D+00 9.45D-01 E= -1556.37133703960 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37133703962 IErMin= 8 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 8.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-04 0.256D-02-0.508D-02-0.158D-01-0.140D-01 0.636D-01 Coeff-Com: 0.369D+00 0.600D+00 Coeff: -0.771D-04 0.256D-02-0.508D-02-0.158D-01-0.140D-01 0.636D-01 Coeff: 0.369D+00 0.600D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=3.34D-07 DE= 2.27D-11 OVMax= 1.04D-06 Error on total polarization charges = 0.01680 SCF Done: E(RM062X) = -1556.37133704 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0037 KE= 1.550697180332D+03 PE=-8.326812684025D+03 EE= 2.885456937485D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 21:42:27 2018, MaxMem= 3087007744 cpu: 14180.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 21:42:28 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44937605D+02 Leave Link 801 at Mon Mar 12 21:42:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 21:42:28 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 Mon Mar 12 21:42:28 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 21:42:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 21:42:29 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= 61075 NPrTT= 188181 LenC2= 52073 LenP2D= 111146. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Mon Mar 12 21:42:55 2018, MaxMem= 3087007744 cpu: 311.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 21:42:55 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 Mon Mar 12 21:48:39 2018, MaxMem= 3087007744 cpu: 4133.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21474834D+00 1.31918073D+00 4.12255816D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000461226 0.000233048 -0.000138069 2 6 -0.000167171 0.000081345 -0.000080167 3 6 -0.000049833 0.000015767 0.000024066 4 6 -0.000205308 0.000122461 -0.000205071 5 6 0.000016771 0.000038884 0.000024023 6 6 -0.000107654 0.000161720 -0.000214304 7 6 -0.000005150 0.000086458 -0.000092967 8 8 -0.000201983 0.000218514 -0.000093797 9 14 0.000106487 -0.000570684 -0.000578778 10 1 -0.000088462 -0.000017943 -0.000006408 11 6 -0.000362462 0.000012980 0.000000983 12 6 0.000045943 -0.000002565 0.000074856 13 6 0.000133791 -0.000069834 -0.000041943 14 6 0.000107307 0.000148063 0.000191311 15 6 0.000160727 -0.000034868 0.000012635 16 6 0.000165797 0.000345512 0.000411553 17 6 0.000228056 0.000163160 0.000232442 18 6 0.000207500 0.000382711 0.000416282 19 1 0.000001914 0.000017032 0.000000404 20 1 0.000003238 -0.000020411 -0.000009459 21 1 0.000022014 0.000045157 0.000039162 22 1 0.000019393 0.000015771 0.000017355 23 1 0.000037044 0.000038243 0.000050272 24 1 0.000010940 0.000001859 0.000007504 25 1 0.000014421 -0.000000335 0.000008374 26 6 -0.000184099 -0.000037335 0.000279641 27 6 0.000021723 -0.000047081 0.000307089 28 1 0.000000659 0.000003164 -0.000009722 29 1 -0.000003089 -0.000000976 0.000011673 30 1 0.000023747 0.000036009 -0.000033834 31 1 -0.000128325 0.000028101 -0.000014110 32 1 0.000018560 0.000042072 0.000016690 33 1 -0.000064989 -0.000069887 0.000017252 34 1 0.000139292 0.000146424 0.000091556 35 1 -0.000095685 -0.000042536 0.000137521 36 1 0.000000179 -0.000003585 0.000009448 37 1 -0.000004324 0.000013668 -0.000027874 38 1 -0.000005114 0.000010758 0.000066194 39 8 0.000208710 -0.000396513 -0.000191598 40 8 0.000016431 -0.000459751 -0.000323075 41 6 0.000234360 -0.000287428 -0.000159003 42 6 0.000125559 -0.000258445 -0.000184947 43 1 0.000019927 -0.000033820 -0.000017499 44 1 0.000027612 -0.000016379 -0.000005852 45 1 0.000012419 -0.000026144 -0.000011129 46 1 0.000004356 -0.000012362 -0.000008677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578778 RMS 0.000160584 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 21:48:40 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 30 Step number 1 out of a maximum of 500 Point Number: 30 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.825069 -0.048526 0.331318 2 6 1.817270 1.734690 0.478756 3 6 2.895667 2.485609 0.012128 4 6 0.732129 2.362765 1.081766 5 6 2.885481 3.863283 0.152243 6 6 0.729809 3.743655 1.222359 7 6 1.803400 4.490498 0.759895 8 8 0.487713 -0.608604 0.836424 9 14 -0.956336 -1.036052 -0.221716 10 1 -0.336846 -0.085892 -1.250634 11 6 3.216247 -0.772309 1.239105 12 6 2.341339 -0.602198 -1.319397 13 6 -2.660699 -0.185819 -0.418936 14 6 -3.845921 -0.739710 0.083030 15 6 -2.784456 0.932474 -1.246679 16 6 -5.090001 -0.218580 -0.248223 17 6 -4.023111 1.474992 -1.571024 18 6 -5.182326 0.891235 -1.079547 19 1 -3.780750 -1.603504 0.731411 20 1 -1.887131 1.377983 -1.664504 21 1 -5.991048 -0.679476 0.139151 22 1 -4.084845 2.342913 -2.216657 23 1 -6.151702 1.297043 -1.342602 24 1 1.643974 -1.395808 -1.600160 25 1 2.259021 0.193553 -2.057273 26 6 3.801979 -1.800763 0.260728 27 6 3.762398 -1.152903 -1.125968 28 1 1.798662 5.567336 0.869926 29 1 3.742216 2.000246 -0.461803 30 1 -0.103999 1.773787 1.437555 31 1 4.811177 -2.087987 0.552634 32 1 3.184225 -2.702586 0.262019 33 1 4.493541 -0.341611 -1.170863 34 1 3.939599 0.018952 1.447031 35 1 2.878209 -1.186466 2.187569 36 1 3.719474 4.448847 -0.211603 37 1 -0.113090 4.233949 1.691391 38 1 4.009976 -1.861246 -1.915460 39 8 -0.537891 -2.403707 -1.122756 40 8 -1.499360 -2.017669 1.087225 41 6 -0.826078 -3.619394 -0.459965 42 6 -0.897489 -3.279456 1.027562 43 1 -1.789131 -4.009937 -0.808017 44 1 -0.051316 -4.356688 -0.684379 45 1 -1.486000 -4.011797 1.586638 46 1 0.114294 -3.251923 1.458842 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 8.02342 # 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 Mon Mar 12 21:48:40 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 1.821380 -0.046320 0.330659 2 6 0 1.813994 1.736869 0.476580 3 6 0 2.894562 2.486343 0.012626 4 6 0 0.728050 2.366266 1.076725 5 6 0 2.885817 3.864015 0.152664 6 6 0 0.727177 3.747182 1.217192 7 6 0 1.802967 4.492593 0.757541 8 8 0 0.482692 -0.605339 0.833676 9 14 0 -0.955641 -1.041984 -0.226911 10 1 0 -0.337975 -0.094276 -1.259155 11 6 0 3.209259 -0.770442 1.243623 12 6 0 2.341757 -0.602445 -1.317832 13 6 0 -2.657965 -0.187679 -0.419663 14 6 0 -3.843396 -0.736598 0.087233 15 6 0 -2.780362 0.931372 -1.246569 16 6 0 -5.086600 -0.209954 -0.238550 17 6 0 -4.017999 1.479287 -1.565583 18 6 0 -5.177626 0.900408 -1.069270 19 1 0 -3.779149 -1.600908 0.734953 20 1 0 -1.882856 1.373150 -1.667991 21 1 0 -5.988034 -0.666955 0.152575 22 1 0 -4.078736 2.347590 -2.210797 23 1 0 -6.146346 1.310507 -1.328044 24 1 0 1.644570 -1.395739 -1.599762 25 1 0 2.262399 0.192624 -2.056794 26 6 0 3.796920 -1.800308 0.267836 27 6 0 3.761609 -1.154419 -1.119619 28 1 0 1.799292 5.569412 0.867538 29 1 0 3.741789 1.999803 -0.458926 30 1 0 -0.109438 1.778276 1.430590 31 1 0 4.804936 -2.087809 0.562257 32 1 0 3.178779 -2.701672 0.268519 33 1 0 4.493530 -0.344179 -1.164179 34 1 0 3.933605 0.019981 1.455100 35 1 0 2.866191 -1.184220 2.191203 36 1 0 3.721467 4.448501 -0.209065 37 1 0 -0.116274 4.238597 1.684038 38 1 0 4.010353 -1.864359 -1.907181 39 8 0 -0.533935 -2.410177 -1.126322 40 8 0 -1.498857 -2.025273 1.081215 41 6 0 -0.820195 -3.626335 -0.463797 42 6 0 -0.894457 -3.285763 1.023335 43 1 0 -1.781762 -4.019332 -0.813119 44 1 0 -0.043290 -4.361775 -0.686835 45 1 0 -1.482079 -4.019015 1.582189 46 1 0 0.116773 -3.255941 1.455933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789164 0.000000 3 C 2.768979 1.394486 0.000000 4 C 2.751828 1.391255 2.416712 0.000000 5 C 4.056529 2.403846 1.384798 2.784439 0.000000 6 C 4.046465 2.402299 2.781771 1.388042 2.409688 7 C 4.558980 2.770032 2.402398 2.403870 1.390522 8 O 1.535453 2.717687 4.006213 2.991607 5.119952 9 Si 3.002345 3.985950 5.227861 4.018762 6.242571 10 H 2.681907 3.316148 4.327391 3.556264 5.296615 11 C 1.812199 2.970140 3.495861 4.002899 4.772107 12 C 1.815927 2.995135 3.408273 4.141401 4.733669 13 C 4.543952 4.950308 6.178011 4.497433 6.890377 14 C 5.711868 6.186736 7.469471 5.612930 8.151824 15 C 4.961811 4.972542 6.017331 4.445849 6.531755 16 C 6.933323 7.205534 8.428051 6.494383 8.961568 17 C 6.326260 6.184571 7.161592 5.503953 7.503464 18 C 7.200152 7.209166 8.297344 6.452212 8.677281 19 H 5.826331 6.518494 7.859122 6.014160 8.638646 20 H 4.441944 4.289309 5.185306 3.916194 5.679739 21 H 7.836061 8.170373 9.426738 7.426996 9.963680 22 H 6.855740 6.505324 7.320501 5.823515 7.509359 23 H 8.250875 8.173461 9.215096 7.358998 9.502255 24 H 2.361932 3.762065 4.385526 4.707045 5.681258 25 H 2.439575 3.000624 3.153297 4.110705 4.330066 26 C 2.642570 4.060442 4.388025 5.237615 5.738286 27 C 2.663771 3.834136 3.910103 5.140198 5.250752 28 H 5.641380 3.852460 3.381686 3.384001 2.144752 29 H 2.915138 2.158864 1.084839 3.402226 2.140564 30 H 2.875249 2.147427 3.396468 1.082746 3.867163 31 H 3.622557 4.856052 4.987434 6.060072 6.266977 32 H 2.982832 4.648287 5.202092 5.687114 6.573240 33 H 3.076304 3.768655 3.457373 5.152379 4.693369 34 H 2.393795 2.897923 3.040277 3.990465 4.191754 35 H 2.418278 3.546803 4.268494 4.291814 5.444328 36 H 4.909689 3.385485 2.140790 3.866459 1.082028 37 H 4.893531 3.382681 3.863824 2.141806 3.390865 38 H 3.620055 4.845116 4.884594 6.129878 6.190461 39 O 3.641171 5.027928 6.085040 5.409292 7.259201 40 O 3.937457 5.049186 6.387385 4.923896 7.400762 41 C 4.519468 6.048737 7.168768 6.378208 8.379731 42 C 4.283639 5.732493 6.978209 5.880546 8.134363 43 H 5.484131 6.908447 8.054420 7.116638 9.212285 44 H 4.809932 6.480470 7.484447 6.997975 8.772003 45 H 5.316153 6.724334 7.996137 6.775838 9.124923 46 H 3.804418 5.363567 6.540113 5.668040 7.749832 6 7 8 9 10 6 C 0.000000 7 C 1.387170 0.000000 8 O 4.376220 5.266672 0.000000 9 Si 5.277634 6.261837 1.839649 0.000000 10 H 4.692936 5.448859 2.305347 1.531401 0.000000 11 C 5.154645 5.469321 2.762152 4.425223 4.393629 12 C 5.287010 5.527828 2.843435 3.500877 2.728121 13 C 5.442574 6.571961 3.407202 1.914392 2.468972 14 C 6.501633 7.724971 4.391976 2.920801 3.809635 15 C 5.128522 6.140493 4.163704 2.874621 2.649032 16 C 7.181790 8.400731 5.685333 4.213933 4.858442 17 C 5.950116 6.954176 5.509840 4.186512 4.014047 18 C 6.942531 8.060379 6.158546 4.723094 4.944459 19 H 7.010107 8.263854 4.377693 3.034762 4.253009 20 H 4.557695 5.403649 3.970967 2.961302 2.169594 21 H 8.106298 9.364113 6.506766 5.060597 5.851847 22 H 6.066857 6.928672 6.228582 5.017842 4.567452 23 H 7.724048 8.812883 7.231020 5.804319 5.976231 24 H 5.935190 6.344637 2.810038 2.961581 2.395894 25 H 5.070580 5.159583 3.486964 3.902372 2.735047 26 C 6.410870 6.619385 3.568225 4.838044 4.726479 27 C 6.220463 6.264883 3.855923 4.802292 4.236740 28 H 2.142944 1.082429 6.313647 7.245552 6.416236 29 H 3.866599 3.384202 4.367985 5.601084 4.655105 30 H 2.149897 3.387891 2.527557 3.378940 3.285332 31 H 7.148720 7.235444 4.577464 5.907688 5.808722 32 H 6.964055 7.340943 3.461632 4.482571 4.636795 33 H 6.049428 5.858882 4.488480 5.573048 4.838896 34 H 4.922379 5.003046 3.561740 5.278414 5.062276 35 H 5.462858 5.950802 2.803399 4.524810 4.833181 36 H 3.389960 2.148700 6.092477 7.212564 6.182118 37 H 1.082054 2.146252 4.954351 5.678098 5.242645 38 H 7.213207 7.237689 4.641317 5.306666 4.739313 39 O 6.707871 7.527170 2.851765 1.690778 2.327970 40 O 6.188292 7.313643 2.450311 1.724278 3.248651 41 C 7.719381 8.619144 3.536576 2.598717 3.652475 42 C 7.220083 8.237085 3.019467 2.569320 3.962957 43 H 8.410451 9.368571 4.415319 3.144952 4.205893 44 H 8.365054 9.159406 4.086492 3.473461 4.315778 45 H 8.082565 9.160734 4.009212 3.523166 4.978533 46 H 7.033728 7.960577 2.747142 2.980544 4.192211 11 12 13 14 15 11 C 0.000000 12 C 2.709583 0.000000 13 C 6.126210 5.096662 0.000000 14 C 7.146911 6.344157 1.401251 0.000000 15 C 6.706176 5.347316 1.396793 2.385623 0.000000 16 C 8.445843 7.516608 2.435481 1.388900 2.763596 17 C 8.073796 6.696379 2.437540 2.769916 1.390584 18 C 8.858954 7.672124 2.820393 2.407791 2.404011 19 H 7.055939 6.532714 2.141824 1.081989 3.366964 20 H 6.245168 4.676852 2.143666 3.372768 1.085487 21 H 9.262360 8.458823 3.412700 2.146763 3.847260 22 H 8.646966 7.121996 3.413845 3.853381 2.149693 23 H 9.923264 8.700999 3.903655 3.390756 3.388248 24 H 3.305161 1.093101 4.622105 5.779117 5.012008 25 H 3.566062 1.088346 5.199500 6.537663 5.160587 26 C 1.535621 2.463071 6.688704 7.716122 7.281219 27 C 2.457121 1.536210 6.529583 7.711496 6.867607 28 H 6.505628 6.569774 7.393789 8.497915 6.852305 29 H 3.294923 3.077255 6.763391 8.082154 6.655853 30 H 4.188636 4.385204 3.712600 4.698047 3.875340 31 H 2.178509 3.436319 7.763346 8.766132 8.362061 32 H 2.163655 2.761136 6.392287 7.294198 7.141840 33 H 2.761985 2.172657 7.191848 8.439453 7.385346 34 H 1.092780 3.257383 6.856140 7.932542 7.294314 35 H 1.089410 3.595389 6.190801 7.045965 6.941007 36 H 5.441510 5.352104 7.888958 9.176067 7.464609 37 H 6.028566 6.203936 5.520658 6.418239 5.159802 38 H 3.430156 2.173470 7.034944 8.181131 7.373354 39 O 4.724074 3.402085 3.154420 3.902065 4.028256 40 O 4.875176 4.746598 2.640628 2.854040 3.975246 41 C 5.225697 4.457716 3.899192 4.218288 5.022717 42 C 4.818283 4.811896 3.845820 4.008837 5.147168 43 H 6.300458 5.378966 3.950203 3.979612 5.068980 44 H 5.215689 4.496574 4.932645 5.308662 5.985172 45 H 5.716337 5.891078 4.479872 4.311029 5.847542 46 H 3.973192 4.436820 4.542165 4.889107 5.764591 16 17 18 19 20 16 C 0.000000 17 C 2.399263 0.000000 18 C 1.389707 1.387863 0.000000 19 H 2.142869 3.851898 3.386375 0.000000 20 H 3.848830 2.140231 3.381932 4.267913 0.000000 21 H 1.083703 3.382227 2.146227 2.467915 4.932441 22 H 3.383280 1.083485 2.145922 4.935365 2.462937 23 H 2.149851 2.148202 1.083311 4.282045 4.277480 24 H 6.969049 6.350719 7.217762 5.908445 4.484878 25 H 7.581284 6.429633 7.538577 6.892816 4.327580 26 C 9.038948 8.671224 9.467006 7.593075 6.788086 27 C 8.941985 8.225423 9.172501 7.778292 6.208808 28 H 9.057594 7.515988 8.615579 9.085707 6.131536 29 H 9.103408 7.855567 9.007616 8.423477 5.787155 30 H 5.613486 4.933893 5.718958 5.036822 3.593096 31 H 10.100006 9.751721 10.547174 8.599617 7.853585 32 H 8.647674 8.522791 9.197509 7.059887 6.780442 33 H 9.625679 8.713913 9.751373 8.580402 6.622790 34 H 9.180709 8.630302 9.495374 7.914068 6.739138 35 H 8.372561 8.282499 8.926330 6.815779 6.632267 36 H 9.964141 8.399744 9.618876 9.682240 6.557033 37 H 6.941908 5.779039 6.658941 6.958250 4.750547 38 H 9.395528 8.703511 9.631459 8.229619 6.728194 39 O 5.133798 5.240189 5.703253 3.827620 4.052969 40 O 4.231909 5.062959 5.168901 2.345147 4.388036 41 C 5.470338 6.124317 6.312306 3.780841 5.251112 42 C 5.350422 6.258172 6.344176 3.353111 5.470433 43 H 5.075770 5.983458 5.983423 3.497836 5.460759 44 H 6.547790 7.119587 7.361945 4.858036 6.102133 45 H 5.551270 6.824272 6.699853 3.441160 6.308703 46 H 6.262938 6.974832 7.189058 4.293851 5.931770 21 22 23 24 25 21 H 0.000000 22 H 4.280003 0.000000 23 H 2.475409 2.475845 0.000000 24 H 7.865015 6.866011 8.252028 0.000000 25 H 8.584278 6.699073 8.513972 1.764507 0.000000 26 C 9.851046 9.239840 10.540045 2.878230 3.424973 27 C 9.844371 8.655966 10.212094 2.184176 2.222713 28 H 10.002294 7.376143 9.278578 7.390861 6.138081 29 H 10.107175 8.021883 9.950161 4.150847 2.829784 30 H 6.493872 5.416561 6.653805 4.725881 4.505746 31 H 10.893800 10.309327 11.621203 3.891169 4.303986 32 H 9.390633 9.182243 10.276408 2.747678 3.824105 33 H 10.568880 9.045705 10.769020 3.067912 2.462289 34 H 10.030323 9.113406 10.536449 4.071379 3.893089 35 H 9.100598 8.948927 9.991726 3.988548 4.506190 36 H 10.980578 8.322494 10.415030 6.356310 4.863690 37 H 7.803037 5.869135 7.349022 6.754973 6.001817 38 H 10.278333 9.125024 10.657097 2.431263 2.703499 39 O 5.866992 6.031422 6.736715 2.449310 3.931899 40 O 4.781225 6.051037 6.207343 4.179126 5.377101 41 C 5.987019 7.025516 7.313495 3.512983 5.159890 42 C 5.793178 7.234218 7.364579 4.110899 5.617126 43 H 5.464771 6.911388 6.908105 4.386548 5.970137 44 H 7.049560 7.976394 8.356628 3.532659 5.285408 45 H 5.795147 7.852581 7.656934 5.175165 6.708295 46 H 6.757978 7.902327 8.235875 3.889961 5.369876 26 27 28 29 30 26 C 0.000000 27 C 1.530833 0.000000 28 H 7.659173 7.280755 0.000000 29 H 3.869375 3.222736 4.274916 0.000000 30 H 5.423826 5.485369 4.281704 4.295496 0.000000 31 H 1.088778 2.188254 8.231654 4.345304 6.312819 32 H 1.092957 2.158844 8.406702 4.790618 5.677386 33 H 2.157833 1.092787 6.808623 2.560614 5.694291 34 H 2.177552 2.835133 5.974672 2.760432 4.408900 35 H 2.223772 3.429898 6.964331 4.234130 4.267234 36 H 6.267435 5.676569 2.471897 2.461497 4.949182 37 H 7.333968 7.209930 2.471261 4.948650 2.473350 38 H 2.186402 1.089101 8.237039 4.135374 6.432898 39 O 4.590417 4.475340 8.549460 6.178605 4.925559 40 O 5.362598 5.768410 8.282673 6.785104 4.064423 41 C 5.018707 5.247228 9.653804 7.243283 5.770935 42 C 4.978591 5.551020 9.257142 7.185337 5.140681 43 H 6.100347 6.247450 10.372684 8.177106 6.437636 44 H 4.713780 4.995166 10.219572 7.405973 6.495236 45 H 5.875204 6.557587 10.159530 8.226853 5.959506 46 H 4.132061 4.933021 9.003552 6.665604 5.039361 31 32 33 34 35 31 H 0.000000 32 H 1.762808 0.000000 33 H 2.473419 3.055972 0.000000 34 H 2.449320 3.063516 2.703100 0.000000 35 H 2.688619 2.469227 3.822628 1.769553 0.000000 36 H 6.670247 7.186624 4.947535 4.735635 6.182260 37 H 8.093214 7.812067 7.096792 5.852406 6.209610 38 H 2.603731 2.475132 1.759676 3.855070 4.309112 39 O 5.608811 3.976783 5.435549 5.703361 4.906099 40 O 6.325428 4.795652 6.616387 5.816743 4.581822 41 C 5.921313 4.169303 6.284804 6.290978 5.157751 42 C 5.842154 4.183558 6.516789 5.867243 4.463505 43 H 7.000502 5.245298 7.280748 7.357058 6.218303 44 H 5.498767 3.748383 6.078789 6.293120 5.181220 45 H 6.655552 5.018438 7.533583 6.757165 5.226320 46 H 4.913457 3.330623 5.873615 5.029898 3.520221 36 37 38 39 40 36 H 0.000000 37 H 4.284408 0.000000 38 H 6.543643 8.195851 0.000000 39 O 8.123502 7.230405 4.643082 0.000000 40 O 8.415840 6.442903 6.269594 2.439764 0.000000 41 C 9.267932 8.183267 5.340610 1.414187 2.326165 42 C 9.090897 7.593293 5.887739 2.348968 1.399102 43 H 10.117046 8.786526 6.276104 2.060230 2.764925 44 H 9.592843 8.921478 4.915115 2.059761 3.271685 45 H 10.098728 8.370421 6.854565 3.289889 2.055788 46 H 8.667438 7.501630 5.329822 2.794061 2.065241 41 42 43 44 45 41 C 0.000000 42 C 1.527437 0.000000 43 H 1.095940 2.167487 0.000000 44 H 1.092795 2.192479 1.776373 0.000000 45 H 2.185943 1.093287 2.413983 2.708518 0.000000 46 H 2.168055 1.100280 3.055454 2.416597 1.776105 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2972468 0.1805098 0.1259346 Leave Link 202 at Mon Mar 12 21:48:41 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2334.4182908535 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035699705 Hartrees. Nuclear repulsion after empirical dispersion term = 2334.4147208830 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3698 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-09 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 5.84% GePol: Cavity surface area = 401.429 Ang**2 GePol: Cavity volume = 505.587 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085176000 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2334.4062032830 Hartrees. Leave Link 301 at Mon Mar 12 21:48:41 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= 61075 NPrTT= 188181 LenC2= 52082 LenP2D= 111167. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 21:48:45 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 21:48:45 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000065 0.000003 0.000218 Rot= 1.000000 -0.000006 0.000029 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= -1555.75052965704 Leave Link 401 at Mon Mar 12 21:48:55 2018, MaxMem= 3087007744 cpu: 119.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3364. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 1787 1135. Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 3364. Iteration 1 A^-1*A deviation from orthogonality is 7.99D-09 for 3452 2223. Iteration 2 A*A^-1 deviation from unit magnitude is 1.33D-14 for 39. Iteration 2 A*A^-1 deviation from orthogonality is 1.40D-14 for 2094 3. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2611. Iteration 2 A^-1*A deviation from orthogonality is 8.34D-16 for 1811 325. E= -1556.37135826189 DIIS: error= 3.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37135826189 IErMin= 1 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-05 BMatP= 7.78D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=1.32D-03 OVMax= 1.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 1.00D+00 E= -1556.37146137825 Delta-E= -0.000103116365 Rises=F Damp=F DIIS: error= 8.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37146137825 IErMin= 2 ErrMin= 8.32D-05 ErrMax= 8.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 7.78D-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= 0.273 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=1.48D-04 DE=-1.03D-04 OVMax= 5.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 1.00D+00 1.11D+00 E= -1556.37146713388 Delta-E= -0.000005755628 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37146713388 IErMin= 3 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-07 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.360D+00 0.688D+00 Coeff: -0.484D-01 0.360D+00 0.688D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.00D-04 DE=-5.76D-06 OVMax= 1.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.12D+00 9.64D-01 E= -1556.37146763669 Delta-E= -0.000000502810 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37146763669 IErMin= 4 ErrMin= 9.23D-06 ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 6.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.109D+00 0.357D+00 0.749D+00 Coeff: 0.228D-02-0.109D+00 0.357D+00 0.749D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=4.41D-05 DE=-5.03D-07 OVMax= 8.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 1.00D+00 1.13D+00 1.13D+00 8.14D-01 E= -1556.37146782962 Delta-E= -0.000000192936 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37146782962 IErMin= 5 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-09 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.591D-01 0.107D+00 0.287D+00 0.662D+00 Coeff: 0.303D-02-0.591D-01 0.107D+00 0.287D+00 0.662D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=8.77D-06 DE=-1.93D-07 OVMax= 1.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.26D-08 CP: 1.00D+00 1.13D+00 1.14D+00 8.55D-01 9.42D-01 E= -1556.37146783648 Delta-E= -0.000000006853 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37146783648 IErMin= 6 ErrMin= 6.14D-07 ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-10 BMatP= 7.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-03-0.759D-02-0.869D-02 0.589D-02 0.238D+00 0.772D+00 Coeff: 0.830D-03-0.759D-02-0.869D-02 0.589D-02 0.238D+00 0.772D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=2.76D-06 DE=-6.85D-09 OVMax= 6.18D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 1.00D+00 1.13D+00 1.15D+00 8.61D-01 1.02D+00 CP: 9.40D-01 E= -1556.37146783752 Delta-E= -0.000000001042 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37146783752 IErMin= 7 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 7.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-07 0.338D-02-0.142D-01-0.270D-01 0.210D-01 0.283D+00 Coeff-Com: 0.733D+00 Coeff: -0.973D-07 0.338D-02-0.142D-01-0.270D-01 0.210D-01 0.283D+00 Coeff: 0.733D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=8.11D-07 DE=-1.04D-09 OVMax= 2.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.13D+00 1.15D+00 8.62D-01 1.04D+00 CP: 1.02D+00 9.54D-01 E= -1556.37146783767 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37146783767 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 7.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D-04 0.262D-02-0.657D-02-0.149D-01-0.134D-01 0.684D-01 Coeff-Com: 0.384D+00 0.580D+00 Coeff: -0.859D-04 0.262D-02-0.657D-02-0.149D-01-0.134D-01 0.684D-01 Coeff: 0.384D+00 0.580D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=2.92D-07 DE=-1.46D-10 OVMax= 1.03D-06 Error on total polarization charges = 0.01681 SCF Done: E(RM062X) = -1556.37146784 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0037 KE= 1.550697180147D+03 PE=-8.327047546548D+03 EE= 2.885572695280D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 22:08:38 2018, MaxMem= 3087007744 cpu: 14122.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 22:08:38 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44718547D+02 Leave Link 801 at Mon Mar 12 22:08:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 22:08:38 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 Mon Mar 12 22:08:38 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 22:08:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 22:08:39 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= 61075 NPrTT= 188181 LenC2= 52082 LenP2D= 111167. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 300 Leave Link 701 at Mon Mar 12 22:09:05 2018, MaxMem= 3087007744 cpu: 314.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 22:09:05 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 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 12 22:14:51 2018, MaxMem= 3087007744 cpu: 4144.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21435628D+00 1.32726395D+00 4.20542099D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000347044 0.000190843 0.000016531 2 6 -0.000115909 0.000096735 -0.000090918 3 6 -0.000044958 0.000021073 0.000023160 4 6 -0.000135079 0.000149298 -0.000217776 5 6 0.000003377 0.000035923 0.000016773 6 6 -0.000106513 0.000154571 -0.000217882 7 6 -0.000024589 0.000078317 -0.000103125 8 8 -0.000331849 0.000092764 -0.000262719 9 14 0.000077038 -0.000542574 -0.000441456 10 1 0.000044323 -0.000065952 -0.000019416 11 6 -0.000238167 0.000160359 0.000431244 12 6 0.000011458 -0.000009225 0.000053327 13 6 0.000042253 -0.000074083 0.000005280 14 6 0.000105088 0.000154352 0.000155047 15 6 0.000150109 -0.000022898 -0.000015738 16 6 0.000156769 0.000332076 0.000408235 17 6 0.000201920 0.000156053 0.000241313 18 6 0.000214183 0.000398121 0.000407690 19 1 0.000009663 0.000003082 0.000022107 20 1 -0.000017896 -0.000022560 -0.000000033 21 1 0.000035471 0.000045935 0.000036786 22 1 0.000018882 0.000016422 0.000018756 23 1 0.000034790 0.000040322 0.000046795 24 1 -0.000001269 -0.000002178 -0.000003675 25 1 0.000011192 -0.000014686 0.000007281 26 6 -0.000279727 0.000058813 0.000316086 27 6 -0.000076747 -0.000058132 0.000230716 28 1 0.000004115 0.000021565 -0.000005144 29 1 -0.000010310 0.000000291 0.000011206 30 1 -0.000049099 -0.000001413 -0.000018693 31 1 0.000072232 -0.000033852 0.000089133 32 1 -0.000058915 -0.000034881 0.000022451 33 1 0.000065290 0.000054781 0.000037692 34 1 -0.000228943 -0.000172100 -0.000069608 35 1 0.000074880 0.000107543 -0.000214015 36 1 0.000006722 0.000000328 0.000010257 37 1 -0.000007325 0.000015672 -0.000025319 38 1 0.000008912 -0.000017503 0.000002650 39 8 0.000230468 -0.000294559 -0.000200508 40 8 0.000056382 -0.000386686 -0.000334756 41 6 0.000248729 -0.000276602 -0.000148990 42 6 0.000125706 -0.000263538 -0.000167025 43 1 0.000011292 -0.000033222 -0.000020077 44 1 0.000030282 -0.000027109 -0.000008149 45 1 0.000014273 -0.000018107 -0.000017120 46 1 0.000008539 -0.000013381 -0.000008374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542574 RMS 0.000156725 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 22:14:51 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 Pt 31 Step number 1 out of a maximum of 500 Point Number: 31 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.821380 -0.046320 0.330659 2 6 1.813994 1.736869 0.476580 3 6 2.894562 2.486343 0.012626 4 6 0.728050 2.366266 1.076725 5 6 2.885817 3.864015 0.152664 6 6 0.727177 3.747182 1.217192 7 6 1.802967 4.492593 0.757541 8 8 0.482692 -0.605339 0.833676 9 14 -0.955641 -1.041984 -0.226911 10 1 -0.337975 -0.094276 -1.259155 11 6 3.209259 -0.770442 1.243623 12 6 2.341757 -0.602445 -1.317832 13 6 -2.657965 -0.187679 -0.419663 14 6 -3.843396 -0.736598 0.087233 15 6 -2.780362 0.931372 -1.246569 16 6 -5.086600 -0.209954 -0.238550 17 6 -4.017999 1.479287 -1.565583 18 6 -5.177626 0.900408 -1.069270 19 1 -3.779149 -1.600908 0.734953 20 1 -1.882856 1.373150 -1.667991 21 1 -5.988034 -0.666955 0.152575 22 1 -4.078736 2.347590 -2.210797 23 1 -6.146346 1.310507 -1.328044 24 1 1.644570 -1.395739 -1.599762 25 1 2.262399 0.192624 -2.056794 26 6 3.796920 -1.800308 0.267836 27 6 3.761609 -1.154419 -1.119619 28 1 1.799292 5.569412 0.867538 29 1 3.741789 1.999803 -0.458926 30 1 -0.109438 1.778276 1.430590 31 1 4.804936 -2.087809 0.562257 32 1 3.178779 -2.701672 0.268519 33 1 4.493530 -0.344179 -1.164179 34 1 3.933605 0.019981 1.455100 35 1 2.866191 -1.184220 2.191203 36 1 3.721467 4.448501 -0.209065 37 1 -0.116274 4.238597 1.684038 38 1 4.010353 -1.864359 -1.907181 39 8 -0.533935 -2.410177 -1.126322 40 8 -1.498857 -2.025273 1.081215 41 6 -0.820195 -3.626335 -0.463797 42 6 -0.894457 -3.285763 1.023335 43 1 -1.781762 -4.019332 -0.813119 44 1 -0.043290 -4.361775 -0.686835 45 1 -1.482079 -4.019015 1.582189 46 1 0.116773 -3.255941 1.455933 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 8.29220 # 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 Mon Mar 12 22:14:51 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 1.817631 -0.044617 0.330270 2 6 0 1.810646 1.738795 0.474559 3 6 0 2.893323 2.486915 0.013220 4 6 0 0.723796 2.369701 1.071506 5 6 0 2.885978 3.864621 0.153016 6 6 0 0.724356 3.750685 1.211750 7 6 0 1.802374 4.494680 0.755026 8 8 0 0.477579 -0.603458 0.829986 9 14 0 -0.954955 -1.047728 -0.231976 10 1 0 -0.337355 -0.103683 -1.267701 11 6 0 3.202484 -0.767822 1.247625 12 6 0 2.342694 -0.602627 -1.316264 13 6 0 -2.655308 -0.189127 -0.420065 14 6 0 -3.840741 -0.733326 0.091685 15 6 0 -2.776446 0.930532 -1.246370 16 6 0 -5.083077 -0.201400 -0.228789 17 6 0 -4.013074 1.483673 -1.560054 18 6 0 -5.172961 0.909509 -1.058932 19 1 0 -3.777169 -1.597953 0.739084 20 1 0 -1.878879 1.368720 -1.671267 21 1 0 -5.984735 -0.654664 0.166110 22 1 0 -4.072902 2.352370 -2.204826 23 1 0 -6.141045 1.323749 -1.313503 24 1 0 1.646084 -1.395900 -1.599680 25 1 0 2.266086 0.191677 -2.056315 26 6 0 3.791027 -1.800447 0.275374 27 6 0 3.761608 -1.155416 -1.112907 28 1 0 1.799899 5.571531 0.865070 29 1 0 3.741158 1.999269 -0.456081 30 1 0 -0.115655 1.782860 1.422982 31 1 0 4.797571 -2.090134 0.574232 32 1 0 3.170464 -2.700394 0.274977 33 1 0 4.494690 -0.345664 -1.154815 34 1 0 3.926217 0.022555 1.456335 35 1 0 2.859273 -1.178135 2.195505 36 1 0 3.723388 4.447957 -0.206545 37 1 0 -0.119745 4.243243 1.676227 38 1 0 4.012601 -1.865863 -1.899420 39 8 0 -0.529909 -2.416238 -1.129969 40 8 0 -1.498129 -2.032603 1.075288 41 6 0 -0.814342 -3.632965 -0.467787 42 6 0 -0.891373 -3.291936 1.019028 43 1 0 -1.774587 -4.028217 -0.818347 44 1 0 -0.035489 -4.366799 -0.689591 45 1 0 -1.478273 -4.026045 1.577512 46 1 0 0.119298 -3.260065 1.452964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789252 0.000000 3 C 2.768806 1.394527 0.000000 4 C 2.752242 1.391270 2.416724 0.000000 5 C 4.056467 2.403928 1.384801 2.784500 0.000000 6 C 4.046798 2.402328 2.781728 1.388087 2.409670 7 C 4.559152 2.770133 2.402409 2.403961 1.390535 8 O 1.535499 2.718371 4.006660 2.993097 5.120782 9 Si 3.001597 3.989041 5.230971 4.024437 6.247572 10 H 2.683460 3.323267 4.334655 3.565888 5.306199 11 C 1.811736 2.969507 3.494660 4.002370 4.770522 12 C 1.816078 2.995392 3.408223 4.142102 4.733946 13 C 4.537738 4.945906 6.175455 4.493410 6.889641 14 C 5.705121 6.180303 7.464832 5.605695 8.148228 15 C 4.954013 4.965511 6.012917 4.437955 6.529181 16 C 6.925091 7.196004 8.420721 6.482368 8.954560 17 C 6.317128 6.174176 7.154020 5.490728 7.496695 18 C 7.190870 7.197922 8.288706 6.437598 8.668795 19 H 5.820805 6.513643 7.855475 6.009282 8.636014 20 H 4.434846 4.284171 5.182834 3.911353 5.679912 21 H 7.827899 8.160377 9.418747 7.414237 9.955584 22 H 6.846213 6.493975 7.312053 5.808869 7.501489 23 H 8.241052 8.160811 9.205050 7.342229 9.491779 24 H 2.362224 3.762428 4.385579 4.708036 5.681757 25 H 2.439823 3.001054 3.153493 4.111655 4.330812 26 C 2.642016 4.060519 4.388173 5.237544 5.738212 27 C 2.663773 3.834418 3.910071 5.140663 5.250721 28 H 5.641581 3.852594 3.381727 3.384129 2.144791 29 H 2.914751 2.158892 1.084835 3.402237 2.140531 30 H 2.875984 2.147576 3.396626 1.082864 3.867343 31 H 3.622665 4.857195 4.989015 6.060780 6.268231 32 H 2.981002 4.647078 5.201298 5.685640 6.572308 33 H 3.076158 3.768808 3.457192 5.152606 4.693066 34 H 2.391375 2.895687 3.036860 3.989071 4.188342 35 H 2.418467 3.545384 4.265690 4.290777 5.440759 36 H 4.909511 3.385564 2.140792 3.866537 1.082044 37 H 4.893952 3.382703 3.863789 2.141824 3.390855 38 H 3.620269 4.845404 4.884429 6.130468 6.190333 39 O 3.642503 5.031600 6.088210 5.415115 7.263850 40 O 3.937182 5.052950 6.390530 4.931252 7.405959 41 C 4.521108 6.052634 7.171545 6.384926 8.384006 42 C 4.284644 5.736341 6.980737 5.887755 8.138469 43 H 5.485656 6.912592 8.057780 7.123680 9.217446 44 H 4.812008 6.483959 7.486339 7.004170 8.775034 45 H 5.316988 6.728066 7.998531 6.783120 9.128992 46 H 3.805770 5.367171 6.541854 5.674962 7.752776 6 7 8 9 10 6 C 0.000000 7 C 1.387173 0.000000 8 O 4.377808 5.267990 0.000000 9 Si 5.284808 6.268598 1.837741 0.000000 10 H 4.704366 5.460294 2.305250 1.531462 0.000000 11 C 5.153574 5.467806 2.761621 4.421750 4.392995 12 C 5.287835 5.528538 2.843420 3.499755 2.726529 13 C 5.441238 6.571897 3.398423 1.914098 2.469554 14 C 6.496230 7.721193 4.382903 2.920850 3.810262 15 C 5.123595 6.137942 4.153680 2.874080 2.649382 16 C 7.170802 8.392288 5.674817 4.213985 4.859091 17 C 5.938475 6.945876 5.498579 4.186152 4.014484 18 C 6.928681 8.049795 6.147006 4.722945 4.945021 19 H 7.006788 8.261461 4.370374 3.034897 4.253511 20 H 4.556575 5.404641 3.962152 2.960475 2.169594 21 H 8.093970 9.354230 6.496526 5.060796 5.852546 22 H 6.053260 6.918749 6.217224 5.017409 4.567791 23 H 7.707182 8.799518 7.219062 5.804234 5.976829 24 H 5.936418 6.345708 2.810097 2.959264 2.390410 25 H 5.071856 5.160863 3.487367 3.903773 2.736248 26 C 6.410643 6.619172 3.566415 4.832012 4.722671 27 C 6.220833 6.265091 3.855430 4.799334 4.234572 28 H 2.143002 1.082461 6.315081 7.253090 6.428423 29 H 3.866551 3.384190 4.367963 5.602490 4.659979 30 H 2.150017 3.388063 2.529444 3.384603 3.293626 31 H 7.149313 7.236275 4.575800 5.901537 5.805701 32 H 6.962573 7.339702 3.457861 4.472962 4.628990 33 H 6.049473 5.858753 4.488103 5.571638 4.839416 34 H 4.920437 5.000245 3.560521 5.274632 5.061062 35 H 5.460669 5.947508 2.804882 4.523053 4.833908 36 H 3.389976 2.148743 6.093149 7.217346 6.191374 37 H 1.082062 2.146247 4.956151 5.686228 5.254506 38 H 7.213705 7.237934 4.641088 5.303426 4.735658 39 O 6.714742 7.533494 2.853528 1.691117 2.324641 40 O 6.197135 7.321292 2.450724 1.724516 3.249265 41 C 7.727012 8.625606 3.539941 2.599775 3.650096 42 C 7.228156 8.243626 3.022860 2.570122 3.962451 43 H 8.418867 9.376030 4.417944 3.146259 4.203513 44 H 8.371738 9.164631 4.090854 3.474343 4.312712 45 H 8.090914 9.167436 4.012263 3.523987 4.978137 46 H 7.040944 7.965923 2.752095 2.981188 4.192051 11 12 13 14 15 11 C 0.000000 12 C 2.709253 0.000000 13 C 6.117991 5.094524 0.000000 14 C 7.137535 6.343048 1.401174 0.000000 15 C 6.697166 5.344254 1.396815 2.385694 0.000000 16 C 8.435114 7.515693 2.435322 1.388901 2.763564 17 C 8.063286 6.693868 2.437491 2.770022 1.390543 18 C 8.847697 7.670583 2.820236 2.407828 2.403926 19 H 7.047219 6.532063 2.141726 1.082011 3.367004 20 H 6.237388 4.672678 2.143650 3.372758 1.085436 21 H 9.251350 8.458499 3.412536 2.146727 3.847215 22 H 8.636334 7.119088 3.413817 3.853489 2.149665 23 H 9.911387 8.699699 3.903510 3.390798 3.388164 24 H 3.305149 1.093102 4.620581 5.779703 5.009579 25 H 3.565600 1.088331 5.200235 6.539332 5.160334 26 C 1.535567 2.462875 6.680960 7.708202 7.273627 27 C 2.456616 1.536310 6.526144 7.708755 6.864047 28 H 6.503921 6.570621 7.394973 8.495067 6.851276 29 H 3.293870 3.076602 6.760559 8.077890 6.651761 30 H 4.188888 4.386057 3.706130 4.688263 3.864157 31 H 2.178593 3.437015 7.755506 8.757523 8.354924 32 H 2.163771 2.760050 6.381941 7.284225 7.131890 33 H 2.760385 2.173288 7.189356 8.437028 7.382850 34 H 1.091809 3.253568 6.847056 7.922074 7.283868 35 H 1.088406 3.595912 6.183037 7.036625 6.932121 36 H 5.439697 5.352214 7.888974 9.173368 7.463334 37 H 6.027577 6.204923 5.519912 6.412708 5.154967 38 H 3.430141 2.173575 7.032848 8.180594 7.371395 39 O 4.722392 3.402313 3.159321 3.909762 4.032536 40 O 4.870845 4.745131 2.640748 2.853669 3.975470 41 C 5.223655 4.457548 3.905311 4.228476 5.028076 42 C 4.814881 4.810942 3.848361 4.013131 5.149249 43 H 6.298385 5.379088 3.958903 3.994178 5.077019 44 H 5.214394 4.496383 4.938526 5.319066 5.990373 45 H 5.712646 5.890120 4.483042 4.316357 5.850404 46 H 3.969820 4.435548 4.542834 4.890747 5.764794 16 17 18 19 20 16 C 0.000000 17 C 2.399300 0.000000 18 C 1.389725 1.387849 0.000000 19 H 2.143020 3.852027 3.386512 0.000000 20 H 3.848753 2.140180 3.381834 4.267839 0.000000 21 H 1.083688 3.382243 2.146238 2.468084 4.932351 22 H 3.383329 1.083487 2.145938 4.935496 2.462922 23 H 2.149880 2.148168 1.083323 4.282216 4.277391 24 H 6.970493 6.349770 7.218497 5.909511 4.480359 25 H 7.583175 6.429882 7.539859 6.894778 4.326018 26 C 9.031105 8.663616 9.459245 7.585093 6.780920 27 C 8.939813 8.222555 9.170243 7.775530 6.204686 28 H 9.049785 7.508826 8.605638 9.084111 6.134332 29 H 9.097347 7.849377 9.000696 8.419838 5.784383 30 H 5.598296 4.917102 5.700788 5.030338 3.585366 31 H 10.091549 9.744472 10.539288 8.590436 7.847352 32 H 8.638268 8.513341 9.188224 7.049849 6.770630 33 H 9.623510 8.711644 9.749263 8.577805 6.620288 34 H 9.168270 8.617762 9.481999 7.904597 6.730023 35 H 8.361347 8.271553 8.914393 6.807332 6.624838 36 H 9.958455 8.394749 9.612086 9.680165 6.558392 37 H 6.929545 5.766000 6.643031 6.955182 4.750068 38 H 9.396425 8.703219 9.632428 8.228852 6.724888 39 O 5.142856 5.246591 5.711705 3.835056 4.054459 40 O 4.231521 5.063020 5.168686 2.344350 4.388341 41 C 5.482231 6.132285 6.323060 3.791590 5.253423 42 C 5.355263 6.261240 6.348390 3.357941 5.471250 43 H 5.092957 5.995155 5.998998 3.513134 5.464914 44 H 6.560566 7.127897 7.373565 4.869064 6.103930 45 H 5.557450 6.828362 6.705315 3.447247 6.310194 46 H 6.264857 6.975516 7.190479 4.295893 5.931205 21 22 23 24 25 21 H 0.000000 22 H 4.280034 0.000000 23 H 2.475441 2.475830 0.000000 24 H 7.867454 6.864585 8.253349 0.000000 25 H 8.586705 6.698762 8.515469 1.764460 0.000000 26 C 9.843286 9.232478 10.532388 2.877546 3.425022 27 C 9.842654 8.653115 10.210242 2.184084 2.222896 28 H 9.992726 7.367296 9.265443 7.392141 6.139597 29 H 10.100667 8.015131 9.942306 4.150220 2.829130 30 H 6.478221 5.398623 6.633586 4.727021 4.506669 31 H 10.885093 10.302635 11.613418 3.890980 4.305213 32 H 9.381605 9.173123 10.267483 2.745866 3.823206 33 H 10.566866 9.043535 10.767125 3.068462 2.463354 34 H 10.017499 9.100442 10.522114 4.068200 3.888875 35 H 9.088946 8.937696 9.978892 3.990323 4.506243 36 H 10.973753 8.316655 10.406396 6.356625 4.864288 37 H 7.788970 5.853667 7.329255 6.756453 6.003270 38 H 10.280084 9.124808 10.658961 2.431278 2.703406 39 O 5.876912 6.037196 6.745817 2.448808 3.934072 40 O 4.780686 6.051164 6.207101 4.176951 5.378073 41 C 6.000422 7.032762 7.325164 3.512738 5.161428 42 C 5.798707 7.236957 7.369146 4.109899 5.618082 43 H 5.484101 6.922172 6.924932 4.386406 5.972194 44 H 7.064396 7.983976 8.369554 3.533014 5.286292 45 H 5.802281 7.856358 7.662879 5.174342 6.709255 46 H 6.760424 7.902746 8.237512 3.889064 5.370127 26 27 28 29 30 26 C 0.000000 27 C 1.531096 0.000000 28 H 7.658876 7.280969 0.000000 29 H 3.869800 3.222402 4.274925 0.000000 30 H 5.423952 5.486107 4.281897 4.295663 0.000000 31 H 1.089204 2.189373 8.232358 4.347501 6.313498 32 H 1.093163 2.159313 8.405439 4.790300 5.675920 33 H 2.158002 1.093098 6.808452 2.560224 5.694816 34 H 2.176300 2.831204 5.971763 2.756625 4.408687 35 H 2.223138 3.429332 6.960626 4.231373 4.267842 36 H 6.267326 5.676332 2.471959 2.461434 4.949378 37 H 7.333670 7.210388 2.471307 4.948610 2.473385 38 H 2.187030 1.089189 8.237310 4.134749 6.433819 39 O 4.585267 4.472927 8.556438 6.180035 4.931692 40 O 5.354338 5.763895 8.291202 6.786104 4.073068 41 C 5.011969 5.243447 9.660926 7.243947 5.778783 42 C 4.970155 5.546179 9.264324 7.185621 5.149609 43 H 6.093870 6.244133 10.381041 8.178341 6.445481 44 H 4.707393 4.991004 10.225263 7.405701 6.502899 45 H 5.866377 6.552497 10.166978 8.226929 5.968583 46 H 4.122960 4.927440 9.009280 6.665052 5.048484 31 32 33 34 35 31 H 0.000000 32 H 1.763364 0.000000 33 H 2.474776 3.056573 0.000000 34 H 2.449656 3.062878 2.697563 0.000000 35 H 2.686498 2.470332 3.819979 1.768162 0.000000 36 H 6.671590 7.185855 4.947011 4.731859 6.178142 37 H 8.093581 7.810447 7.096892 5.850844 6.207700 38 H 2.604885 2.476619 1.760071 3.851581 4.309471 39 O 5.602918 3.968296 5.434564 5.700328 4.906957 40 O 6.315869 4.783534 6.613093 5.813123 4.579514 41 C 5.912673 4.159334 6.282051 6.287923 5.158949 42 C 5.831489 4.171577 6.512740 5.863981 4.463138 43 H 6.992046 5.235646 7.278615 7.354053 6.219239 44 H 5.489893 3.739709 6.075235 6.290194 5.183725 45 H 6.643835 5.006465 7.529083 6.753840 5.225592 46 H 4.901749 3.318206 5.868415 5.026752 3.520406 36 37 38 39 40 36 H 0.000000 37 H 4.284438 0.000000 38 H 6.543225 8.196506 0.000000 39 O 8.127756 7.238208 4.639974 0.000000 40 O 8.420510 6.453473 6.264569 2.438808 0.000000 41 C 9.271490 8.192308 5.335878 1.414147 2.325898 42 C 9.094174 7.603042 5.882175 2.348551 1.399013 43 H 10.121638 8.796503 6.271845 2.060294 2.764916 44 H 9.594916 8.929558 4.909725 2.059872 3.271480 45 H 10.101923 8.380720 6.848732 3.289579 2.055830 46 H 8.669315 7.510434 5.323541 2.793754 2.065278 41 42 43 44 45 41 C 0.000000 42 C 1.527368 0.000000 43 H 1.095987 2.167515 0.000000 44 H 1.092850 2.192543 1.776423 0.000000 45 H 2.185993 1.093285 2.414115 2.708781 0.000000 46 H 2.167954 1.100352 3.055440 2.416477 1.776083 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2967604 0.1808964 0.1259740 Leave Link 202 at Mon Mar 12 22:14:52 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2334.6109043964 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035707712 Hartrees. Nuclear repulsion after empirical dispersion term = 2334.6073336252 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3701 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-08 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 5.81% GePol: Cavity surface area = 401.333 Ang**2 GePol: Cavity volume = 505.517 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085147247 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2334.5988189005 Hartrees. Leave Link 301 at Mon Mar 12 22:14:52 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= 61075 NPrTT= 188181 LenC2= 52082 LenP2D= 111172. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 22:14:56 2018, MaxMem= 3087007744 cpu: 40.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 22:14:56 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000086 0.000034 0.000202 Rot= 1.000000 -0.000004 0.000027 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= -1555.75066971855 Leave Link 401 at Mon Mar 12 22:15:06 2018, MaxMem= 3087007744 cpu: 117.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 6.69D-15 for 2024 135. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-08 for 2035 2014. Iteration 2 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1990. Iteration 2 A*A^-1 deviation from orthogonality is 1.23D-14 for 2604 869. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 161. Iteration 2 A^-1*A deviation from orthogonality is 1.40D-15 for 2140 663. E= -1556.37148543170 DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37148543170 IErMin= 1 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 7.79D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=1.20D-03 OVMax= 1.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 E= -1556.37158848175 Delta-E= -0.000103050057 Rises=F Damp=F DIIS: error= 8.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37158848175 IErMin= 2 ErrMin= 8.27D-05 ErrMax= 8.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 7.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-01 0.110D+01 Coeff: -0.991D-01 0.110D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=1.72D-04 DE=-1.03D-04 OVMax= 5.69D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 1.12D+00 E= -1556.37159421076 Delta-E= -0.000005729007 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37159421076 IErMin= 3 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-07 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.370D+00 0.680D+00 Coeff: -0.494D-01 0.370D+00 0.680D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.11D-04 DE=-5.73D-06 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.13D+00 9.40D-01 E= -1556.37159475377 Delta-E= -0.000000543012 Rises=F Damp=F DIIS: error= 9.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37159475377 IErMin= 4 ErrMin= 9.85D-06 ErrMax= 9.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 6.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.101D+00 0.334D+00 0.766D+00 Coeff: 0.156D-02-0.101D+00 0.334D+00 0.766D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=4.62D-05 DE=-5.43D-07 OVMax= 8.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 1.14D+00 1.11D+00 8.30D-01 E= -1556.37159493352 Delta-E= -0.000000179744 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37159493352 IErMin= 5 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-09 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.614D-01 0.104D+00 0.322D+00 0.632D+00 Coeff: 0.302D-02-0.614D-01 0.104D+00 0.322D+00 0.632D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.08D-05 DE=-1.80D-07 OVMax= 1.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.49D-08 CP: 1.00D+00 1.14D+00 1.12D+00 8.75D-01 8.95D-01 E= -1556.37159494320 Delta-E= -0.000000009682 Rises=F Damp=F DIIS: error= 6.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37159494320 IErMin= 6 ErrMin= 6.77D-07 ErrMax= 6.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 9.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-03-0.839D-02-0.850D-02 0.106D-01 0.215D+00 0.790D+00 Coeff: 0.873D-03-0.839D-02-0.850D-02 0.106D-01 0.215D+00 0.790D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=3.64D-06 DE=-9.68D-09 OVMax= 6.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 1.00D+00 1.14D+00 1.13D+00 8.83D-01 9.80D-01 CP: 9.77D-01 E= -1556.37159494407 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37159494407 IErMin= 7 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-11 BMatP= 7.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04 0.315D-02-0.132D-01-0.272D-01 0.166D-01 0.270D+00 Coeff-Com: 0.750D+00 Coeff: 0.147D-04 0.315D-02-0.132D-01-0.272D-01 0.166D-01 0.270D+00 Coeff: 0.750D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=9.97D-07 DE=-8.75D-10 OVMax= 2.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.14D+00 1.13D+00 8.85D-01 9.96D-01 CP: 1.04D+00 9.80D-01 E= -1556.37159494396 Delta-E= 0.000000000110 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37159494407 IErMin= 8 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 7.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-04 0.258D-02-0.611D-02-0.155D-01-0.128D-01 0.613D-01 Coeff-Com: 0.392D+00 0.579D+00 Coeff: -0.814D-04 0.258D-02-0.611D-02-0.155D-01-0.128D-01 0.613D-01 Coeff: 0.392D+00 0.579D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=2.63D-07 DE= 1.10D-10 OVMax= 1.18D-06 Error on total polarization charges = 0.01682 SCF Done: E(RM062X) = -1556.37159494 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0037 KE= 1.550698387699D+03 PE=-8.327429671504D+03 EE= 2.885760869961D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 22:34:44 2018, MaxMem= 3087007744 cpu: 14062.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 22:34:44 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44550879D+02 Leave Link 801 at Mon Mar 12 22:34:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 22:34:44 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 Mon Mar 12 22:34:45 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 22:34:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 22:34:45 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= 61075 NPrTT= 188181 LenC2= 52082 LenP2D= 111172. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Mon Mar 12 22:35:11 2018, MaxMem= 3087007744 cpu: 308.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 22:35:11 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 Mon Mar 12 22:40:56 2018, MaxMem= 3087007744 cpu: 4130.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21392046D+00 1.33758989D+00 4.31116551D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000423481 0.000181256 -0.000129884 2 6 -0.000141794 0.000073538 -0.000075175 3 6 -0.000056048 0.000014646 0.000027199 4 6 -0.000192191 0.000106138 -0.000207121 5 6 0.000003702 0.000030958 0.000017653 6 6 -0.000114137 0.000140653 -0.000221791 7 6 -0.000025262 0.000073458 -0.000100938 8 8 -0.000269394 0.000141747 -0.000160274 9 14 0.000103883 -0.000546469 -0.000454328 10 1 -0.000018924 0.000008064 -0.000061760 11 6 -0.000301638 0.000004176 -0.000208045 12 6 0.000065331 -0.000000711 0.000084589 13 6 0.000100891 -0.000075676 -0.000027585 14 6 0.000087862 0.000148436 0.000174351 15 6 0.000127293 -0.000030224 0.000009057 16 6 0.000150052 0.000337083 0.000402431 17 6 0.000198261 0.000163823 0.000233433 18 6 0.000188084 0.000377831 0.000414992 19 1 0.000002074 0.000013519 0.000005180 20 1 0.000003182 -0.000016885 -0.000012955 21 1 0.000022694 0.000043243 0.000036518 22 1 0.000016189 0.000013843 0.000018560 23 1 0.000038457 0.000034673 0.000051114 24 1 0.000014143 0.000003716 0.000010573 25 1 0.000017566 0.000000897 0.000008014 26 6 -0.000120506 -0.000043396 0.000277122 27 6 0.000045156 -0.000051387 0.000328518 28 1 -0.000002503 -0.000002647 -0.000010678 29 1 -0.000002342 -0.000003690 0.000011604 30 1 0.000019251 0.000027755 -0.000030429 31 1 -0.000172716 0.000046754 -0.000045022 32 1 0.000033169 0.000053629 0.000013664 33 1 -0.000083331 -0.000080723 0.000015178 34 1 0.000265691 0.000245875 0.000130403 35 1 -0.000200478 -0.000129403 0.000328570 36 1 -0.000005953 -0.000006742 0.000010311 37 1 -0.000004404 0.000010478 -0.000028486 38 1 -0.000003073 0.000010656 0.000066150 39 8 0.000198571 -0.000356896 -0.000198019 40 8 0.000013149 -0.000411431 -0.000319214 41 6 0.000232690 -0.000266191 -0.000169763 42 6 0.000122039 -0.000236893 -0.000177479 43 1 0.000039379 -0.000022851 -0.000009362 44 1 0.000015059 0.000003230 -0.000004025 45 1 0.000011876 -0.000018670 -0.000012811 46 1 0.000002479 -0.000009193 -0.000010039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546469 RMS 0.000157630 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 22:40:56 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 32 Step number 1 out of a maximum of 500 Point Number: 32 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.817631 -0.044617 0.330270 2 6 1.810646 1.738795 0.474559 3 6 2.893323 2.486915 0.013220 4 6 0.723796 2.369701 1.071506 5 6 2.885978 3.864621 0.153016 6 6 0.724356 3.750685 1.211750 7 6 1.802374 4.494680 0.755026 8 8 0.477579 -0.603458 0.829986 9 14 -0.954955 -1.047728 -0.231976 10 1 -0.337355 -0.103683 -1.267701 11 6 3.202484 -0.767822 1.247625 12 6 2.342694 -0.602627 -1.316264 13 6 -2.655308 -0.189127 -0.420065 14 6 -3.840741 -0.733326 0.091685 15 6 -2.776446 0.930532 -1.246370 16 6 -5.083077 -0.201400 -0.228789 17 6 -4.013074 1.483673 -1.560054 18 6 -5.172961 0.909509 -1.058932 19 1 -3.777169 -1.597953 0.739084 20 1 -1.878879 1.368720 -1.671267 21 1 -5.984735 -0.654664 0.166110 22 1 -4.072902 2.352370 -2.204826 23 1 -6.141045 1.323749 -1.313503 24 1 1.646084 -1.395900 -1.599680 25 1 2.266086 0.191677 -2.056315 26 6 3.791027 -1.800447 0.275374 27 6 3.761608 -1.155416 -1.112907 28 1 1.799899 5.571531 0.865070 29 1 3.741158 1.999269 -0.456081 30 1 -0.115655 1.782860 1.422982 31 1 4.797571 -2.090134 0.574232 32 1 3.170464 -2.700394 0.274977 33 1 4.494690 -0.345664 -1.154815 34 1 3.926217 0.022555 1.456335 35 1 2.859273 -1.178135 2.195505 36 1 3.723388 4.447957 -0.206545 37 1 -0.119745 4.243243 1.676227 38 1 4.012601 -1.865863 -1.899420 39 8 -0.529909 -2.416238 -1.129969 40 8 -1.498129 -2.032603 1.075288 41 6 -0.814342 -3.632965 -0.467787 42 6 -0.891373 -3.291936 1.019028 43 1 -1.774587 -4.028217 -0.818347 44 1 -0.035489 -4.366799 -0.689591 45 1 -1.478273 -4.026045 1.577512 46 1 0.119298 -3.260065 1.452964 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26867 NET REACTION COORDINATE UP TO THIS POINT = 8.56088 # 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 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 12 22:40:56 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.814153 -0.042676 0.329434 2 6 0 1.807450 1.740669 0.472491 3 6 0 2.892175 2.487453 0.013845 4 6 0 0.719628 2.372765 1.066348 5 6 0 2.885950 3.865156 0.153327 6 6 0 0.721340 3.753776 1.206264 7 6 0 1.801405 4.496460 0.752338 8 8 0 0.472331 -0.600793 0.826031 9 14 0 -0.953926 -1.053229 -0.237048 10 1 0 -0.337690 -0.112606 -1.277900 11 6 0 3.195376 -0.766536 1.252722 12 6 0 2.343616 -0.602941 -1.314665 13 6 0 -2.652656 -0.190639 -0.420529 14 6 0 -3.838198 -0.730023 0.096115 15 6 0 -2.772772 0.929615 -1.246225 16 6 0 -5.079681 -0.192797 -0.218894 17 6 0 -4.008392 1.488063 -1.554416 18 6 0 -5.168507 0.918720 -1.048319 19 1 0 -3.775440 -1.595080 0.742991 20 1 0 -1.875214 1.364121 -1.674990 21 1 0 -5.981554 -0.642309 0.179825 22 1 0 -4.067349 2.357157 -2.198739 23 1 0 -6.135928 1.337249 -1.298363 24 1 0 1.647245 -1.395914 -1.599314 25 1 0 2.270056 0.190698 -2.055765 26 6 0 3.786651 -1.799736 0.282651 27 6 0 3.761284 -1.156741 -1.106262 28 1 0 1.799719 5.573288 0.862128 29 1 0 3.740811 1.998675 -0.452885 30 1 0 -0.121168 1.786829 1.415803 31 1 0 4.792045 -2.089027 0.583707 32 1 0 3.166400 -2.699616 0.281351 33 1 0 4.494812 -0.347856 -1.147864 34 1 0 3.920518 0.022691 1.468001 35 1 0 2.844155 -1.178091 2.199002 36 1 0 3.724888 4.447506 -0.204144 37 1 0 -0.123474 4.247359 1.668330 38 1 0 4.013771 -1.868793 -1.890727 39 8 0 -0.526140 -2.422342 -1.133648 40 8 0 -1.497619 -2.039768 1.069277 41 6 0 -0.808218 -3.639485 -0.471630 42 6 0 -0.888391 -3.297827 1.014816 43 1 0 -1.766697 -4.037660 -0.823496 44 1 0 -0.026912 -4.371124 -0.691860 45 1 0 -1.474567 -4.032796 1.572931 46 1 0 0.121628 -3.263757 1.450277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789086 0.000000 3 C 2.768263 1.394514 0.000000 4 C 2.752341 1.391247 2.416791 0.000000 5 C 4.055972 2.403846 1.384760 2.784563 0.000000 6 C 4.046742 2.402220 2.781720 1.388082 2.409693 7 C 4.558812 2.769971 2.402345 2.403940 1.390538 8 O 1.535771 2.718452 4.006564 2.993485 5.120819 9 Si 3.000731 3.991806 5.233725 4.029524 6.252005 10 H 2.686790 3.331684 4.342918 3.576379 5.316282 11 C 1.812239 2.970047 3.495024 4.002408 4.770428 12 C 1.815844 2.995648 3.408283 4.142630 4.734239 13 C 4.531746 4.941657 6.173006 4.489336 6.888754 14 C 5.698769 6.174085 7.460352 5.598431 8.144515 15 C 4.946507 4.958853 6.008848 4.430297 6.526659 16 C 6.917236 7.186716 8.413585 6.470390 8.947448 17 C 6.308255 6.164104 7.146751 5.477708 7.489921 18 C 7.181924 7.186963 8.280321 6.423099 8.660238 19 H 5.815887 6.509152 7.852122 6.004498 8.633424 20 H 4.428118 4.279659 5.180931 3.907110 5.680371 21 H 7.820166 8.150633 9.410953 7.401516 9.947390 22 H 6.836880 6.482962 7.303936 5.794497 7.493641 23 H 8.231506 8.148369 9.195189 7.325490 9.481139 24 H 2.362028 3.762471 4.385507 4.708414 5.681989 25 H 2.439566 3.001415 3.153634 4.112521 4.331404 26 C 2.642007 4.060510 4.387748 5.237421 5.737507 27 C 2.663397 3.834698 3.910261 5.140945 5.250926 28 H 5.641190 3.852382 3.381630 3.384029 2.144764 29 H 2.913957 2.158882 1.084862 3.402287 2.140568 30 H 2.876239 2.147449 3.396556 1.082763 3.867305 31 H 3.622161 4.856619 4.987827 6.060124 6.266635 32 H 2.981647 4.647517 5.201197 5.686120 6.572007 33 H 3.075951 3.769536 3.457888 5.153302 4.693719 34 H 2.395283 2.899576 3.040906 3.991223 4.190851 35 H 2.417717 3.546090 4.267719 4.290115 5.442506 36 H 4.908904 3.385464 2.140733 3.866560 1.082004 37 H 4.894021 3.382602 3.863771 2.141800 3.390862 38 H 3.619687 4.845706 4.884900 6.130781 6.190986 39 O 3.644227 5.035473 6.091609 5.420791 7.268514 40 O 3.937459 5.056811 6.393744 4.938283 7.410990 41 C 4.522784 6.056331 7.174118 6.391153 8.387913 42 C 4.285966 5.740045 6.983129 5.894403 8.142244 43 H 5.487407 6.916878 8.061224 7.130699 9.222571 44 H 4.813318 6.486494 7.487267 7.009183 8.776982 45 H 5.318180 6.731680 8.000803 6.789870 9.132746 46 H 3.807400 5.370507 6.543370 5.681142 7.755318 6 7 8 9 10 6 C 0.000000 7 C 1.387145 0.000000 8 O 4.378226 5.268194 0.000000 9 Si 5.291216 6.274535 1.835496 0.000000 10 H 4.716092 5.471845 2.306726 1.532283 0.000000 11 C 5.153275 5.467419 2.761251 4.417954 4.394795 12 C 5.288464 5.529049 2.843289 3.498258 2.726019 13 C 5.439550 6.571390 3.389349 1.914003 2.469867 14 C 6.490476 7.716987 4.373802 2.921384 3.810863 15 C 5.118535 6.135123 4.143319 2.873727 2.648934 16 C 7.159495 8.383423 5.664201 4.214561 4.859466 17 C 5.926649 6.937241 5.486960 4.186095 4.014058 18 C 6.914548 8.038798 6.135240 4.723286 4.945011 19 H 7.003279 8.258823 4.363377 3.035625 4.254393 20 H 4.555675 5.405646 3.953096 2.959735 2.168499 21 H 8.081332 9.343938 6.486289 5.061588 5.853098 22 H 6.039547 6.908528 6.205434 5.017208 4.567060 23 H 7.689920 8.785627 7.206812 5.804646 5.976794 24 H 5.936992 6.346188 2.809793 2.956230 2.385404 25 H 5.072956 5.161847 3.487552 3.905016 2.738139 26 C 6.410203 6.618451 3.566153 4.827053 4.721431 27 C 6.221111 6.265317 3.854873 4.795775 4.233351 28 H 2.142885 1.082412 6.315263 7.259579 6.440313 29 H 3.866570 3.384197 4.367588 5.603683 4.666082 30 H 2.150025 3.388004 2.529983 3.389887 3.303145 31 H 7.148186 7.234708 4.575313 5.895991 5.803964 32 H 6.962762 7.339520 3.458285 4.467261 4.626287 33 H 6.050157 5.859403 4.487827 5.569191 4.839972 34 H 4.921813 5.001742 3.562422 5.274941 5.068590 35 H 5.460328 5.948167 2.800691 4.513906 4.832001 36 H 3.389958 2.148730 6.093087 7.221529 6.200977 37 H 1.082053 2.146218 4.956716 5.693536 5.266446 38 H 7.214204 7.238563 4.640085 5.298851 4.732331 39 O 6.721297 7.539511 2.855753 1.691557 2.321896 40 O 6.205457 7.328458 2.451636 1.724919 3.250943 41 C 7.734028 8.631445 3.543639 2.600957 3.648334 42 C 7.235537 8.249534 3.026746 2.570929 3.963010 43 H 8.427143 9.383273 4.421113 3.148229 4.201737 44 H 8.377157 9.168560 4.094952 3.474858 4.309872 45 H 8.098590 9.173527 4.015833 3.524898 4.978716 46 H 7.047338 7.970555 2.757544 2.981663 4.193289 11 12 13 14 15 11 C 0.000000 12 C 2.709932 0.000000 13 C 6.109902 5.092367 0.000000 14 C 7.128130 6.342025 1.401202 0.000000 15 C 6.688830 5.341426 1.396843 2.385668 0.000000 16 C 8.424453 7.514937 2.435388 1.388929 2.763522 17 C 8.053416 6.691621 2.437573 2.770041 1.390541 18 C 8.836822 7.669315 2.820338 2.407863 2.403921 19 H 7.038365 6.531549 2.141700 1.081994 3.366959 20 H 6.230737 4.668800 2.143680 3.372767 1.085469 21 H 9.240270 8.458340 3.412623 2.146783 3.847187 22 H 8.626542 7.116477 3.413891 3.853511 2.149672 23 H 9.899857 8.698693 3.903616 3.390832 3.388171 24 H 3.305591 1.093052 4.618590 5.779964 5.006926 25 H 3.566314 1.088349 5.201202 6.541336 5.160568 26 C 1.535626 2.462943 6.674454 7.701780 7.267245 27 C 2.457095 1.536199 6.522439 7.705837 6.860492 28 H 6.503368 6.571154 7.395384 8.491444 6.849564 29 H 3.294387 3.076235 6.757999 8.073944 6.648236 30 H 4.188763 4.386527 3.700125 4.678935 3.853857 31 H 2.178512 3.436142 7.748286 8.750185 8.347892 32 H 2.163608 2.760487 6.375658 7.278599 7.125908 33 H 2.761637 2.172679 7.186100 8.434014 7.379660 34 H 1.093186 3.259029 6.842417 7.914943 7.279400 35 H 1.090037 3.595441 6.168625 7.019739 6.918228 36 H 5.439584 5.352400 7.888743 9.170454 7.461975 37 H 6.027158 6.205659 5.518688 6.406666 5.149838 38 H 3.430161 2.173395 7.029860 8.179105 7.369100 39 O 4.720819 3.402717 3.164034 3.917396 4.036787 40 O 4.866105 4.743705 2.640627 2.853206 3.975525 41 C 5.220727 4.457058 3.911407 4.238878 5.033502 42 C 4.810528 4.809861 3.850644 4.017336 5.151161 43 H 6.295482 5.378960 3.968234 4.009646 5.085736 44 H 5.211294 4.495163 4.944149 5.329580 5.995407 45 H 5.707833 5.889027 4.485973 4.321579 5.853076 46 H 3.965232 4.434194 4.543195 4.892217 5.764811 16 17 18 19 20 16 C 0.000000 17 C 2.399286 0.000000 18 C 1.389714 1.387859 0.000000 19 H 2.143051 3.852028 3.386535 0.000000 20 H 3.848742 2.140174 3.381845 4.267829 0.000000 21 H 1.083703 3.382225 2.146204 2.468171 4.932355 22 H 3.383322 1.083491 2.145954 4.935501 2.462903 23 H 2.149872 2.148189 1.083324 4.282240 4.277411 24 H 6.971700 6.348667 7.219114 5.910294 4.475627 25 H 7.585499 6.430662 7.541696 6.897105 4.324948 26 C 9.024725 8.657202 9.452849 7.578854 6.774885 27 C 8.937521 8.219714 9.167991 7.772650 6.200670 28 H 9.041156 7.500860 8.594823 9.081965 6.136709 29 H 9.091666 7.843739 8.994264 8.416604 5.782382 30 H 5.583728 4.901222 5.683409 5.024310 3.578877 31 H 10.084188 9.737291 10.531982 8.583190 7.840809 32 H 8.633206 8.507899 9.183194 7.044306 6.764548 33 H 9.620705 8.708637 9.746479 8.574845 6.617096 34 H 9.159456 8.611036 9.473389 7.897505 6.728175 35 H 8.342914 8.255539 8.896317 6.790647 6.613857 36 H 9.952541 8.389586 9.605073 9.678059 6.559863 37 H 6.916690 5.752599 6.626642 6.951777 4.749679 38 H 9.396535 8.702683 9.632970 8.226980 6.721490 39 O 5.151931 5.253037 5.720275 3.842407 4.055904 40 O 4.231059 5.062938 5.168393 2.343646 4.388626 41 C 5.494446 6.140464 6.334187 3.802539 5.255723 42 C 5.360053 6.264192 6.352573 3.362779 5.471986 43 H 5.111202 6.007750 6.015693 3.529182 5.469557 44 H 6.573629 7.136264 7.385493 4.880233 6.105391 45 H 5.563549 6.832310 6.710712 3.453299 6.311594 46 H 6.266622 6.976033 7.191775 4.297892 5.930592 21 22 23 24 25 21 H 0.000000 22 H 4.280017 0.000000 23 H 2.475382 2.475865 0.000000 24 H 7.869678 6.863049 8.254607 0.000000 25 H 8.589577 6.699006 8.517558 1.764533 0.000000 26 C 9.837075 9.226179 10.526056 2.877832 3.424920 27 C 9.840811 8.650346 10.208412 2.183910 2.222815 28 H 9.982354 7.357642 9.251283 7.392680 6.140651 29 H 10.094528 8.008988 9.934902 4.149765 2.828626 30 H 6.463163 5.381685 6.614087 4.727374 4.507479 31 H 10.877801 10.295602 11.606125 3.890469 4.303996 32 H 9.376987 9.167820 10.262800 2.746702 3.823540 33 H 10.564266 9.040578 10.764518 3.067714 2.462492 34 H 10.007630 9.093995 10.512513 4.072914 3.894763 35 H 9.069580 8.922275 9.959938 3.988388 4.506242 36 H 10.966707 8.310651 10.397437 6.356780 4.864715 37 H 7.774420 5.837914 7.308872 6.757179 6.004529 38 H 10.280952 9.124584 10.660487 2.430840 2.703568 39 O 5.886873 6.043029 6.755100 2.448265 3.936621 40 O 4.780135 6.051148 6.206760 4.174458 5.379241 41 C 6.014222 7.040210 7.337292 3.512062 5.162901 42 C 5.804248 7.239583 7.373694 4.108576 5.619080 43 H 5.504551 6.933829 6.943005 4.385854 5.974350 44 H 7.079665 7.991595 8.382925 3.532443 5.286446 45 H 5.809396 7.859995 7.668767 5.173200 6.710256 46 H 6.762756 7.903007 8.239009 3.887975 5.370412 26 27 28 29 30 26 C 0.000000 27 C 1.530740 0.000000 28 H 7.658014 7.281180 0.000000 29 H 3.869243 3.222416 4.274922 0.000000 30 H 5.423886 5.486242 4.281779 4.295550 0.000000 31 H 1.088642 2.188063 8.230589 4.346138 6.313026 32 H 1.092931 2.158663 8.405121 4.789884 5.676555 33 H 2.157735 1.092744 6.809078 2.560804 5.695308 34 H 2.178123 2.836062 5.972771 2.761632 4.410230 35 H 2.224218 3.430212 6.961264 4.234187 4.265828 36 H 6.266484 5.676506 2.471962 2.461483 4.949300 37 H 7.333249 7.210686 2.471178 4.948619 2.473455 38 H 2.186303 1.089106 8.238010 4.135118 6.433850 39 O 4.581889 4.470403 8.562876 6.181884 4.937694 40 O 5.347889 5.759234 8.299035 6.787279 4.081366 41 C 5.006640 5.239000 9.667235 7.244506 5.786133 42 C 4.963503 5.541002 9.270703 7.185860 5.157824 43 H 6.088640 6.240050 10.388983 8.179690 6.453441 44 H 4.701592 4.985421 10.229506 7.404538 6.509340 45 H 5.859335 6.547054 10.173645 8.226953 5.976991 46 H 4.115714 4.921636 9.014171 6.664360 5.056536 31 32 33 34 35 31 H 0.000000 32 H 1.762658 0.000000 33 H 2.473532 3.055833 0.000000 34 H 2.449671 3.063950 2.703677 0.000000 35 H 2.689472 2.469062 3.823019 1.770536 0.000000 36 H 6.669767 7.185330 4.947614 4.734271 6.180464 37 H 8.092497 7.810726 7.097571 5.851650 6.206765 38 H 2.603274 2.475122 1.759686 3.855835 4.309403 39 O 5.598526 3.964083 5.432647 5.702590 4.900368 40 O 6.308572 4.775908 6.609653 5.811104 4.568344 41 C 5.905980 4.153062 6.278076 6.287659 5.150783 42 C 5.823608 4.163791 6.508332 5.861469 4.452806 43 H 6.985305 5.229387 7.275051 7.354035 6.210683 44 H 5.482462 3.733406 6.069647 6.289103 5.176444 45 H 6.635302 4.998412 7.524294 6.750180 5.214659 46 H 4.893233 3.309876 5.863237 5.023208 3.510377 36 37 38 39 40 36 H 0.000000 37 H 4.284402 0.000000 38 H 6.543978 8.197011 0.000000 39 O 8.132037 7.245559 4.635771 0.000000 40 O 8.425017 6.463366 6.258297 2.437830 0.000000 41 C 9.274698 8.200647 5.329237 1.413957 2.325675 42 C 9.097163 7.611964 5.874991 2.348105 1.398870 43 H 10.126161 8.806300 6.265523 2.060201 2.765243 44 H 9.595942 8.936334 4.901639 2.059650 3.271055 45 H 10.104843 8.390204 6.841177 3.289171 2.055811 46 H 8.670880 7.518276 5.315732 2.793609 2.065253 41 42 43 44 45 41 C 0.000000 42 C 1.527312 0.000000 43 H 1.095917 2.167526 0.000000 44 H 1.092811 2.192454 1.776338 0.000000 45 H 2.186080 1.093286 2.414172 2.709142 0.000000 46 H 2.167836 1.100421 3.055281 2.416004 1.776036 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2962771 0.1812767 0.1260129 Leave Link 202 at Mon Mar 12 22:40:57 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2334.7533320312 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035721799 Hartrees. Nuclear repulsion after empirical dispersion term = 2334.7497598513 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.85D-11 GePol: Maximum weight of points = 0.20519 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 401.261 Ang**2 GePol: Cavity volume = 505.457 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085157828 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2334.7412440685 Hartrees. Leave Link 301 at Mon Mar 12 22:40:57 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= 61075 NPrTT= 188181 LenC2= 52092 LenP2D= 111186. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 959 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 22:41:01 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 22:41:01 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000064 -0.000007 0.000232 Rot= 1.000000 -0.000009 0.000029 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= -1555.75075259015 Leave Link 401 at Mon Mar 12 22:41:11 2018, MaxMem= 3087007744 cpu: 117.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3420. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2039 1524. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3420. Iteration 1 A^-1*A deviation from orthogonality is 5.75D-11 for 3386 2234. E= -1556.37160019453 DIIS: error= 3.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37160019453 IErMin= 1 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-05 BMatP= 8.30D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=1.22D-03 OVMax= 1.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 1.00D+00 E= -1556.37171055974 Delta-E= -0.000110365209 Rises=F Damp=F DIIS: error= 8.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37171055974 IErMin= 2 ErrMin= 8.52D-05 ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 8.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-01 0.109D+01 Coeff: -0.904D-01 0.109D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=1.94D-04 DE=-1.10D-04 OVMax= 5.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 1.12D+00 E= -1556.37171637989 Delta-E= -0.000005820150 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37171637989 IErMin= 3 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-01 0.470D+00 0.589D+00 Coeff: -0.595D-01 0.470D+00 0.589D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.34D-04 DE=-5.82D-06 OVMax= 1.76D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.13D+00 8.54D-01 E= -1556.37171748332 Delta-E= -0.000001103428 Rises=F Damp=F DIIS: error= 9.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37171748332 IErMin= 4 ErrMin= 9.44D-06 ErrMax= 9.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02-0.764D-01 0.230D+00 0.848D+00 Coeff: -0.133D-02-0.764D-01 0.230D+00 0.848D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=5.01D-05 DE=-1.10D-06 OVMax= 9.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 1.14D+00 1.02D+00 9.37D-01 E= -1556.37171765941 Delta-E= -0.000000176088 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37171765941 IErMin= 5 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-02-0.663D-01 0.700D-01 0.395D+00 0.598D+00 Coeff: 0.310D-02-0.663D-01 0.700D-01 0.395D+00 0.598D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.39D-05 DE=-1.76D-07 OVMax= 2.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.14D+00 1.03D+00 9.94D-01 8.26D-01 E= -1556.37171767725 Delta-E= -0.000000017844 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37171767725 IErMin= 6 ErrMin= 7.57D-07 ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-10 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D-03-0.101D-01-0.591D-02 0.161D-01 0.155D+00 0.844D+00 Coeff: 0.978D-03-0.101D-01-0.591D-02 0.161D-01 0.155D+00 0.844D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=4.12D-06 DE=-1.78D-08 OVMax= 7.31D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.42D-08 CP: 1.00D+00 1.14D+00 1.03D+00 1.00D+00 9.03D-01 CP: 1.01D+00 E= -1556.37171767828 Delta-E= -0.000000001031 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37171767828 IErMin= 7 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-11 BMatP= 7.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03 0.202D-02-0.828D-02-0.276D-01 0.610D-02 0.311D+00 Coeff-Com: 0.717D+00 Coeff: 0.100D-03 0.202D-02-0.828D-02-0.276D-01 0.610D-02 0.311D+00 Coeff: 0.717D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.14D-06 DE=-1.03D-09 OVMax= 3.65D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.14D+00 1.04D+00 1.00D+00 9.15D-01 CP: 1.08D+00 9.34D-01 E= -1556.37171767847 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37171767847 IErMin= 8 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 9.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-04 0.248D-02-0.357D-02-0.168D-01-0.172D-01 0.504D-01 Coeff-Com: 0.369D+00 0.615D+00 Coeff: -0.775D-04 0.248D-02-0.357D-02-0.168D-01-0.172D-01 0.504D-01 Coeff: 0.369D+00 0.615D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.62D-09 MaxDP=3.34D-07 DE=-1.88D-10 OVMax= 1.42D-06 Error on total polarization charges = 0.01683 SCF Done: E(RM062X) = -1556.37171768 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0037 KE= 1.550696208357D+03 PE=-8.327707403465D+03 EE= 2.885898233361D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 23:00:53 2018, MaxMem= 3087007744 cpu: 14109.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 23:00:53 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44063048D+02 Leave Link 801 at Mon Mar 12 23:00:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 23:00:53 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 Mon Mar 12 23:00:53 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 23:00:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 23:00:54 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= 61075 NPrTT= 188181 LenC2= 52092 LenP2D= 111186. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 300 Leave Link 701 at Mon Mar 12 23:01:20 2018, MaxMem= 3087007744 cpu: 311.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 23:01:20 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 Mon Mar 12 23:07:05 2018, MaxMem= 3087007744 cpu: 4138.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21830678D+00 1.34724759D+00 4.42633528D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000291286 0.000165632 0.000037064 2 6 -0.000137048 0.000069804 -0.000085322 3 6 -0.000032603 -0.000000176 0.000022615 4 6 -0.000139801 0.000115991 -0.000216120 5 6 -0.000013642 0.000033487 0.000017456 6 6 -0.000127487 0.000132663 -0.000218303 7 6 -0.000032938 0.000064933 -0.000117600 8 8 -0.000124593 0.000168934 -0.000178684 9 14 -0.000035690 -0.000520063 -0.000642174 10 1 -0.000044005 -0.000059881 0.000099548 11 6 -0.000289827 0.000158490 0.000787016 12 6 0.000037481 -0.000025546 0.000049320 13 6 0.000074659 -0.000048876 -0.000035473 14 6 0.000112497 0.000147776 0.000168026 15 6 0.000138777 -0.000011730 -0.000009293 16 6 0.000160064 0.000327791 0.000411017 17 6 0.000189634 0.000156054 0.000240788 18 6 0.000198856 0.000381816 0.000411966 19 1 0.000009030 0.000007681 0.000015178 20 1 -0.000021679 -0.000023211 0.000006540 21 1 0.000034176 0.000039219 0.000035176 22 1 0.000018267 0.000011135 0.000018466 23 1 0.000038005 0.000031118 0.000042867 24 1 -0.000000261 -0.000006128 -0.000007588 25 1 0.000007895 -0.000015481 0.000008310 26 6 -0.000309703 0.000065153 0.000323715 27 6 -0.000053703 -0.000037031 0.000204792 28 1 0.000004596 0.000031212 -0.000005471 29 1 -0.000013451 0.000005487 0.000011454 30 1 -0.000046144 -0.000003758 -0.000017103 31 1 0.000149831 -0.000057715 0.000124795 32 1 -0.000071289 -0.000059164 0.000026026 33 1 0.000094766 0.000077177 0.000033969 34 1 -0.000458517 -0.000350024 -0.000154637 35 1 0.000272874 0.000245533 -0.000530515 36 1 0.000014717 0.000008145 0.000006184 37 1 -0.000007618 0.000012902 -0.000023415 38 1 0.000008129 -0.000011904 0.000004215 39 8 0.000222250 -0.000273896 -0.000193418 40 8 0.000045184 -0.000367660 -0.000328530 41 6 0.000245566 -0.000255344 -0.000129862 42 6 0.000122540 -0.000232532 -0.000165974 43 1 0.000000850 -0.000031865 -0.000022112 44 1 0.000031111 -0.000032185 -0.000007255 45 1 0.000012874 -0.000022814 -0.000011967 46 1 0.000006659 -0.000011150 -0.000005686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787016 RMS 0.000179789 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 23:07:05 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 Pt 33 Step number 1 out of a maximum of 500 Point Number: 33 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.814153 -0.042676 0.329434 2 6 1.807450 1.740669 0.472491 3 6 2.892175 2.487453 0.013845 4 6 0.719628 2.372765 1.066348 5 6 2.885950 3.865156 0.153327 6 6 0.721340 3.753776 1.206264 7 6 1.801405 4.496460 0.752338 8 8 0.472331 -0.600793 0.826031 9 14 -0.953926 -1.053229 -0.237048 10 1 -0.337690 -0.112606 -1.277900 11 6 3.195376 -0.766536 1.252722 12 6 2.343616 -0.602941 -1.314665 13 6 -2.652656 -0.190639 -0.420529 14 6 -3.838198 -0.730023 0.096115 15 6 -2.772772 0.929615 -1.246225 16 6 -5.079681 -0.192797 -0.218894 17 6 -4.008392 1.488063 -1.554416 18 6 -5.168507 0.918720 -1.048319 19 1 -3.775440 -1.595080 0.742991 20 1 -1.875214 1.364121 -1.674990 21 1 -5.981554 -0.642309 0.179825 22 1 -4.067349 2.357157 -2.198739 23 1 -6.135928 1.337249 -1.298363 24 1 1.647245 -1.395914 -1.599314 25 1 2.270056 0.190698 -2.055765 26 6 3.786651 -1.799736 0.282651 27 6 3.761284 -1.156741 -1.106262 28 1 1.799719 5.573288 0.862128 29 1 3.740811 1.998675 -0.452885 30 1 -0.121168 1.786829 1.415803 31 1 4.792045 -2.089027 0.583707 32 1 3.166400 -2.699616 0.281351 33 1 4.494812 -0.347856 -1.147864 34 1 3.920518 0.022691 1.468001 35 1 2.844155 -1.178091 2.199002 36 1 3.724888 4.447506 -0.204144 37 1 -0.123474 4.247359 1.668330 38 1 4.013771 -1.868793 -1.890727 39 8 -0.526140 -2.422342 -1.133648 40 8 -1.497619 -2.039768 1.069277 41 6 -0.808218 -3.639485 -0.471630 42 6 -0.888391 -3.297827 1.014816 43 1 -1.766697 -4.037660 -0.823496 44 1 -0.026912 -4.371124 -0.691860 45 1 -1.474567 -4.032796 1.572931 46 1 0.121628 -3.263757 1.450277 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 8.82920 # 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 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 12 23:07:06 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 1.810838 -0.041344 0.329541 2 6 0 1.804229 1.742309 0.470411 3 6 0 2.890946 2.487948 0.014433 4 6 0 0.715322 2.375777 1.060884 5 6 0 2.885913 3.865728 0.153621 6 6 0 0.718184 3.756894 1.200442 7 6 0 1.800441 4.498363 0.749566 8 8 0 0.468475 -0.599019 0.823944 9 14 0 -0.954363 -1.058892 -0.242565 10 1 0 -0.338627 -0.119037 -1.282220 11 6 0 3.189476 -0.763331 1.256202 12 6 0 2.345010 -0.603347 -1.312807 13 6 0 -2.650619 -0.192525 -0.421784 14 6 0 -3.835900 -0.726940 0.100344 15 6 0 -2.769257 0.928699 -1.246291 16 6 0 -5.076391 -0.184045 -0.208696 17 6 0 -4.003771 1.492587 -1.548727 18 6 0 -5.164015 0.928035 -1.037531 19 1 0 -3.773668 -1.592310 0.746858 20 1 0 -1.871615 1.359637 -1.678340 21 1 0 -5.978404 -0.629344 0.194476 22 1 0 -4.061807 2.362297 -2.192274 23 1 0 -6.130686 1.351119 -1.282790 24 1 0 1.649339 -1.396367 -1.599075 25 1 0 2.274138 0.189601 -2.054901 26 6 0 3.781085 -1.800189 0.290401 27 6 0 3.761811 -1.158009 -1.099410 28 1 0 1.799782 5.575269 0.859303 29 1 0 3.740291 1.998264 -0.450006 30 1 0 -0.127369 1.790848 1.407844 31 1 0 4.785019 -2.091938 0.596404 32 1 0 3.158044 -2.698467 0.288437 33 1 0 4.496683 -0.349686 -1.138220 34 1 0 3.912735 0.026773 1.464076 35 1 0 2.842929 -1.169024 2.203798 36 1 0 3.726616 4.447076 -0.201534 37 1 0 -0.127480 4.251544 1.659855 38 1 0 4.016404 -1.870562 -1.882799 39 8 0 -0.522064 -2.427764 -1.137615 40 8 0 -1.497206 -2.046882 1.063060 41 6 0 -0.802080 -3.645659 -0.475867 42 6 0 -0.885144 -3.303589 1.010238 43 1 0 -1.759082 -4.046326 -0.829127 44 1 0 -0.018610 -4.375467 -0.694881 45 1 0 -1.470308 -4.039748 1.567896 46 1 0 0.124256 -3.267080 1.447060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789219 0.000000 3 C 2.768257 1.394579 0.000000 4 C 2.752724 1.391278 2.416812 0.000000 5 C 4.056100 2.404019 1.384802 2.784698 0.000000 6 C 4.047094 2.402288 2.781678 1.388153 2.409715 7 C 4.559108 2.770158 2.402371 2.404115 1.390549 8 O 1.535374 2.718646 4.006625 2.994409 5.121260 9 Si 3.001507 3.995609 5.237607 4.035316 6.257521 10 H 2.687751 3.335889 4.348313 3.581207 5.323312 11 C 1.811245 2.968940 3.493126 4.001697 4.768231 12 C 1.816175 2.995732 3.408184 4.143123 4.734514 13 C 4.526802 4.938143 6.171236 4.485982 6.888664 14 C 5.692822 6.168079 7.456095 5.591343 8.141143 15 C 4.939787 4.952353 6.004880 4.422599 6.524327 16 C 6.909703 7.177392 8.406414 6.458209 8.940371 17 C 6.300040 6.154034 7.139421 5.464424 7.483150 18 C 7.173364 7.175887 8.271780 6.408269 8.651602 19 H 5.810882 6.504540 7.848696 5.999613 8.630882 20 H 4.422080 4.274973 5.178856 3.902324 5.680726 21 H 7.812571 8.140654 9.402940 7.388327 9.938986 22 H 6.828250 6.471835 7.295623 5.779635 7.485609 23 H 8.222309 8.135700 9.185043 7.308253 9.470248 24 H 2.362568 3.762718 4.385533 4.709228 5.682491 25 H 2.439989 3.001486 3.153569 4.113075 4.331946 26 C 2.641390 4.060746 4.388238 5.237483 5.737827 27 C 2.663670 3.835142 3.910506 5.141557 5.251211 28 H 5.641552 3.852641 3.381714 3.384293 2.144806 29 H 2.913844 2.158939 1.084841 3.402313 2.140502 30 H 2.876858 2.147604 3.396729 1.082891 3.867566 31 H 3.622417 4.858234 4.990147 6.061242 6.268689 32 H 2.979422 4.646119 5.200512 5.684321 6.571216 33 H 3.076225 3.770072 3.458203 5.153920 4.693948 34 H 2.389515 2.894172 3.033629 3.987960 4.184404 35 H 2.418618 3.543922 4.262519 4.289356 5.436341 36 H 4.908987 3.385683 2.140833 3.866764 1.082073 37 H 4.894457 3.382682 3.863752 2.141866 3.390890 38 H 3.620084 4.846045 4.884952 6.131378 6.191126 39 O 3.645542 5.038541 6.094266 5.425728 7.272527 40 O 3.937434 5.060501 6.396889 4.945220 7.416048 41 C 4.524059 6.059578 7.176348 6.397015 8.391572 42 C 4.286480 5.743276 6.985155 5.900784 8.145783 43 H 5.488781 6.920569 8.064186 7.137102 9.227262 44 H 4.814659 6.489055 7.488332 7.014318 8.779152 45 H 5.318522 6.734927 8.002787 6.796543 9.136377 46 H 3.807726 5.373093 6.544261 5.686855 7.757364 6 7 8 9 10 6 C 0.000000 7 C 1.387208 0.000000 8 O 4.379279 5.269057 0.000000 9 Si 5.298252 6.281429 1.836680 0.000000 10 H 4.722637 5.479429 2.306019 1.530797 0.000000 11 C 5.151972 5.465484 2.760016 4.416453 4.393883 12 C 5.289109 5.529681 2.843784 3.498400 2.727159 13 C 5.438598 6.571789 3.383168 1.913112 2.468007 14 C 6.484956 7.713210 4.366648 2.920794 3.809456 15 C 5.113456 6.132543 4.135542 2.872599 2.647075 16 C 7.147991 8.374606 5.655448 4.213980 4.858302 17 C 5.914547 6.928615 5.477716 4.185093 4.012685 18 C 6.900089 8.027739 6.125515 4.722396 4.943744 19 H 6.999746 8.256330 4.357562 3.035124 4.252905 20 H 4.554260 5.406507 3.946363 2.958393 2.166435 21 H 8.068168 9.333377 6.477608 5.061275 5.852190 22 H 6.025258 6.898054 6.196000 5.016185 4.565883 23 H 7.672106 8.771452 7.196548 5.803839 5.975727 24 H 5.938050 6.347187 2.810911 2.955211 2.384109 25 H 5.073837 5.162834 3.488566 3.907239 2.742049 26 C 6.410203 6.618575 3.563826 4.822659 4.719262 27 C 6.221676 6.265798 3.854585 4.794404 4.233967 28 H 2.143063 1.082483 6.316285 7.267154 6.448569 29 H 3.866508 3.384152 4.367334 5.606158 4.670451 30 H 2.150189 3.388276 2.531291 3.395407 3.305864 31 H 7.149325 7.236245 4.573088 5.891652 5.802871 32 H 6.961059 7.338261 3.453727 4.458930 4.620295 33 H 6.050651 5.859780 4.487617 5.569476 4.842949 34 H 4.918176 4.996742 3.558694 5.270667 5.063346 35 H 5.457648 5.943134 2.804805 4.518434 4.834986 36 H 3.390066 2.148807 6.093452 7.226958 6.208338 37 H 1.082076 2.146259 4.958012 5.701200 5.272796 38 H 7.214768 7.238994 4.640159 5.296951 4.732317 39 O 6.727162 7.544979 2.858879 1.691687 2.320512 40 O 6.213746 7.335733 2.453036 1.724952 3.249497 41 C 7.740736 8.637122 3.547652 2.601726 3.647198 42 C 7.242738 8.255348 3.030130 2.571569 3.961744 43 H 8.434822 9.390110 4.424769 3.149029 4.200783 44 H 8.382745 9.172798 4.099468 3.475614 4.308662 45 H 8.106302 9.179695 4.018826 3.525545 4.977533 46 H 7.053352 7.974848 2.761396 2.982338 4.192064 11 12 13 14 15 11 C 0.000000 12 C 2.708971 0.000000 13 C 6.103127 5.091071 0.000000 14 C 7.119919 6.341603 1.401110 0.000000 15 C 6.680714 5.339224 1.396793 2.385853 0.000000 16 C 8.414634 7.514791 2.435129 1.388905 2.763634 17 C 8.043606 6.689964 2.437340 2.770183 1.390490 18 C 8.826253 7.668531 2.819922 2.407819 2.403840 19 H 7.030790 6.531347 2.141579 1.081997 3.367042 20 H 6.223598 4.665496 2.143592 3.372823 1.085419 21 H 9.230126 8.458830 3.412439 2.146790 3.847328 22 H 8.616417 7.114479 3.413678 3.853636 2.149598 23 H 9.888519 8.698176 3.903208 3.390786 3.388064 24 H 3.305354 1.093064 4.617888 5.781350 5.005434 25 H 3.565015 1.088344 5.202531 6.543524 5.161003 26 C 1.535529 2.462725 6.667728 7.694573 7.260525 27 C 2.456064 1.536396 6.520015 7.703925 6.857899 28 H 6.501278 6.571957 7.396938 8.488508 6.848377 29 H 3.292560 3.075648 6.756040 8.070210 6.644716 30 H 4.189067 4.387114 3.694332 4.669263 3.842825 31 H 2.178599 3.437242 7.741653 8.742400 8.341874 32 H 2.163864 2.759444 6.365903 7.268945 7.116503 33 H 2.759193 2.173596 7.184838 8.432574 7.378335 34 H 1.091136 3.250521 6.832435 7.903746 7.266951 35 H 1.087483 3.596445 6.166546 7.016176 6.913768 36 H 5.437081 5.352619 7.889456 9.168054 7.461022 37 H 6.026119 6.206440 5.518079 6.400762 5.144509 38 H 3.429738 2.173541 7.028482 8.179206 7.367916 39 O 4.719770 3.402838 3.168510 3.925157 4.040733 40 O 4.863106 4.742485 2.640789 2.852817 3.975588 41 C 5.219234 4.456491 3.917162 4.249118 5.038659 42 C 4.807904 4.808507 3.853090 4.021690 5.153063 43 H 6.294036 5.378813 3.976499 4.024353 5.093657 44 H 5.210189 4.494155 4.949653 5.340023 6.000357 45 H 5.704880 5.887610 4.489218 4.327174 5.855969 46 H 3.962419 4.432165 4.543720 4.893751 5.764644 16 17 18 19 20 16 C 0.000000 17 C 2.399436 0.000000 18 C 1.389737 1.387878 0.000000 19 H 2.143218 3.852174 3.386628 0.000000 20 H 3.848818 2.140225 3.381836 4.267714 0.000000 21 H 1.083727 3.382385 2.146277 2.468459 4.932464 22 H 3.383462 1.083474 2.146019 4.935629 2.463005 23 H 2.149871 2.148140 1.083330 4.282380 4.277408 24 H 6.974118 6.348719 7.220801 5.911920 4.472019 25 H 7.588041 6.431650 7.543636 6.899349 4.324124 26 C 9.017533 8.650361 9.445709 7.571384 6.768564 27 C 8.936208 8.217774 9.166558 7.770507 6.197515 28 H 9.032834 7.493205 8.584243 9.080208 6.139246 29 H 9.085955 7.837945 8.987615 8.413340 5.780150 30 H 5.568323 4.884338 5.664990 5.017784 3.571116 31 H 10.076491 9.731045 10.524888 8.574579 7.835727 32 H 8.624117 8.498923 9.174223 7.034371 6.755286 33 H 9.619522 8.707479 9.745347 8.573000 6.615794 34 H 9.145873 8.596316 9.458208 7.887751 6.716398 35 H 8.337023 8.248813 8.889039 6.788314 6.609996 36 H 9.946872 8.384677 9.598221 9.676150 6.561510 37 H 6.903453 5.738682 6.609712 6.948301 4.748545 38 H 9.398185 8.703193 9.634662 8.226648 6.718984 39 O 5.161304 5.259320 5.728797 3.849954 4.056856 40 O 4.230614 5.062820 5.167989 2.342840 4.388603 41 C 5.506713 6.148449 6.345126 3.813349 5.257645 42 C 5.365063 6.267171 6.356786 3.367702 5.472408 43 H 5.129005 6.019635 6.031688 3.544641 5.473414 44 H 6.586771 7.144552 7.397279 4.891323 6.106737 45 H 5.570149 6.836556 6.716442 3.459700 6.312880 46 H 6.268442 6.976373 7.192913 4.299878 5.929430 21 22 23 24 25 21 H 0.000000 22 H 4.280167 0.000000 23 H 2.475427 2.475864 0.000000 24 H 7.873221 6.862698 8.256967 0.000000 25 H 8.592719 6.699528 8.519762 1.764496 0.000000 26 C 9.829939 9.219594 10.518977 2.877070 3.424996 27 C 9.839991 8.648463 10.207392 2.183809 2.223103 28 H 9.971930 7.348030 9.237117 7.393914 6.141907 29 H 10.088246 8.002546 9.927160 4.149212 2.827818 30 H 6.447030 5.363507 6.593382 4.728275 4.507974 31 H 10.869775 10.289960 11.599079 3.890558 4.305736 32 H 9.368286 9.159230 10.254190 2.744878 3.822755 33 H 10.563225 9.039559 10.763578 3.068435 2.463907 34 H 9.993848 9.078374 10.496164 4.065855 3.885192 35 H 9.063362 8.914654 9.951542 3.992265 4.506207 36 H 10.959665 8.304750 10.388477 6.357202 4.865260 37 H 7.759105 5.821261 7.287668 6.758447 6.005545 38 H 10.283573 9.125259 10.663145 2.430711 2.703586 39 O 5.897493 6.048699 6.764442 2.447798 3.938370 40 O 4.779643 6.051053 6.206333 4.172635 5.380203 41 C 6.028419 7.047510 7.349351 3.511462 5.163883 42 C 5.810193 7.242204 7.378346 4.107264 5.619477 43 H 5.525052 6.944865 6.960542 4.385480 5.975990 44 H 7.095318 7.999193 8.396243 3.531948 5.286416 45 H 5.817221 7.863899 7.675088 5.171979 6.710658 46 H 6.765284 7.903022 8.240397 3.886436 5.369765 26 27 28 29 30 26 C 0.000000 27 C 1.531124 0.000000 28 H 7.658106 7.281699 0.000000 29 H 3.870157 3.222460 4.274906 0.000000 30 H 5.424042 5.487058 4.282132 4.295744 0.000000 31 H 1.089330 2.189741 8.232061 4.349275 6.313955 32 H 1.093200 2.159552 8.403896 4.789947 5.674589 33 H 2.158008 1.093128 6.809439 2.560983 5.696155 34 H 2.175462 2.828064 5.967925 2.753221 4.408805 35 H 2.222520 3.428651 6.955667 4.228433 4.268144 36 H 6.266840 5.676653 2.472020 2.461423 4.949630 37 H 7.333196 7.211338 2.471330 4.948580 2.473568 38 H 2.187036 1.089150 8.238503 4.134846 6.434680 39 O 4.577136 4.468258 8.568966 6.183058 4.942856 40 O 5.340245 5.755314 8.307156 6.788516 4.089438 41 C 4.999833 5.235104 9.673566 7.244837 5.793031 42 C 4.955005 5.536093 9.277162 7.185862 5.165811 43 H 6.082099 6.236641 10.396701 8.180703 6.460582 44 H 4.694733 4.980690 10.234217 7.403631 6.515882 45 H 5.850192 6.541714 10.180577 8.226777 5.985395 46 H 4.106340 4.915741 9.018868 6.663214 5.064335 31 32 33 34 35 31 H 0.000000 32 H 1.763453 0.000000 33 H 2.475379 3.056808 0.000000 34 H 2.450036 3.062453 2.693448 0.000000 35 H 2.684623 2.471255 3.817761 1.766805 0.000000 36 H 6.672003 7.184853 4.947656 4.727364 6.173094 37 H 8.093415 7.808848 7.098128 5.848962 6.204979 38 H 2.605038 2.477190 1.760151 3.848662 4.309231 39 O 5.593276 3.956021 5.431964 5.697454 4.906388 40 O 6.299695 4.764028 6.607028 5.807609 4.572602 41 C 5.897414 4.142936 6.275272 6.283280 5.157559 42 C 5.812926 4.151451 6.504266 5.858065 4.458642 43 H 6.976893 5.219560 7.272914 7.349722 6.217396 44 H 5.473278 3.724296 6.065586 6.284607 5.183824 45 H 6.623208 4.985750 7.519615 6.747186 5.220100 46 H 4.881321 3.296908 5.857728 5.020192 3.516486 36 37 38 39 40 36 H 0.000000 37 H 4.284514 0.000000 38 H 6.543942 8.197705 0.000000 39 O 8.135782 7.252220 4.632868 0.000000 40 O 8.429650 6.473213 6.253724 2.436995 0.000000 41 C 9.277753 8.208667 5.324304 1.414067 2.325422 42 C 9.099974 7.620768 5.869276 2.347800 1.398829 43 H 10.130381 8.815430 6.261023 2.060369 2.765272 44 H 9.597258 8.943264 4.895614 2.059861 3.270919 45 H 10.107674 8.399831 6.834959 3.288988 2.055990 46 H 8.671970 7.525847 5.309147 2.793336 2.065303 41 42 43 44 45 41 C 0.000000 42 C 1.527226 0.000000 43 H 1.095983 2.167646 0.000000 44 H 1.092892 2.192541 1.776401 0.000000 45 H 2.186047 1.093311 2.414364 2.709298 0.000000 46 H 2.167734 1.100471 3.055358 2.415956 1.776021 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2958048 0.1816423 0.1260420 Leave Link 202 at Mon Mar 12 23:07:06 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2334.8836943562 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035726931 Hartrees. Nuclear repulsion after empirical dispersion term = 2334.8801216631 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3705 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-11 GePol: Maximum weight of points = 0.20498 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 401.151 Ang**2 GePol: Cavity volume = 505.409 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085117768 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2334.8716098863 Hartrees. Leave Link 301 at Mon Mar 12 23:07:07 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= 61075 NPrTT= 188181 LenC2= 52099 LenP2D= 111193. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 23:07:10 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 23:07:10 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000111 0.000076 0.000209 Rot= 1.000000 -0.000007 0.000016 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= -1555.75094629617 Leave Link 401 at Mon Mar 12 23:07:20 2018, MaxMem= 3087007744 cpu: 117.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 7.19D-15 for 1907 166. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 490. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-08 for 2032 2011. Iteration 2 A*A^-1 deviation from unit magnitude is 1.03D-14 for 62. Iteration 2 A*A^-1 deviation from orthogonality is 1.21D-14 for 2404 1150. Iteration 2 A^-1*A deviation from unit magnitude is 2.22D-15 for 1809. Iteration 2 A^-1*A deviation from orthogonality is 9.56D-16 for 1996 180. E= -1556.37170892563 DIIS: error= 3.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37170892563 IErMin= 1 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-05 BMatP= 8.85D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=1.08D-03 OVMax= 1.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 E= -1556.37182676094 Delta-E= -0.000117835307 Rises=F Damp=F DIIS: error= 8.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37182676094 IErMin= 2 ErrMin= 8.93D-05 ErrMax= 8.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 8.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-01 0.109D+01 Coeff: -0.910D-01 0.109D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=2.03D-04 DE=-1.18D-04 OVMax= 6.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.11D+00 E= -1556.37183321171 Delta-E= -0.000006450775 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37183321171 IErMin= 3 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-01 0.399D+00 0.655D+00 Coeff: -0.533D-01 0.399D+00 0.655D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.33D-04 DE=-6.45D-06 OVMax= 1.95D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.13D+00 9.10D-01 E= -1556.37183422709 Delta-E= -0.000001015382 Rises=F Damp=F DIIS: error= 9.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37183422709 IErMin= 4 ErrMin= 9.70D-06 ErrMax= 9.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03-0.815D-01 0.226D+00 0.856D+00 Coeff: -0.161D-03-0.815D-01 0.226D+00 0.856D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=2.54D-05 DE=-1.02D-06 OVMax= 9.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 1.13D+00 1.04D+00 9.51D-01 E= -1556.37183439164 Delta-E= -0.000000164547 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37183439164 IErMin= 5 ErrMin= 4.00D-06 ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.643D-01 0.749D-01 0.421D+00 0.565D+00 Coeff: 0.302D-02-0.643D-01 0.749D-01 0.421D+00 0.565D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.07D-05 DE=-1.65D-07 OVMax= 2.60D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.13D+00 1.06D+00 1.00D+00 7.85D-01 E= -1556.37183440872 Delta-E= -0.000000017075 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37183440872 IErMin= 6 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.106D-01-0.653D-02 0.203D-01 0.184D+00 0.812D+00 Coeff: 0.104D-02-0.106D-01-0.653D-02 0.203D-01 0.184D+00 0.812D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=2.40D-06 DE=-1.71D-08 OVMax= 8.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 1.00D+00 1.13D+00 1.06D+00 1.01D+00 8.65D-01 CP: 9.32D-01 E= -1556.37183440977 Delta-E= -0.000000001053 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37183440977 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04 0.266D-02-0.813D-02-0.298D-01 0.291D-02 0.223D+00 Coeff-Com: 0.809D+00 Coeff: 0.378D-04 0.266D-02-0.813D-02-0.298D-01 0.291D-02 0.223D+00 Coeff: 0.809D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.03D-06 DE=-1.05D-09 OVMax= 2.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.13D+00 1.06D+00 1.01D+00 8.80D-01 CP: 1.00D+00 9.70D-01 E= -1556.37183440975 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 7.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37183440977 IErMin= 8 ErrMin= 7.89D-08 ErrMax= 7.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 6.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-04 0.239D-02-0.364D-02-0.172D-01-0.151D-01 0.396D-01 Coeff-Com: 0.407D+00 0.587D+00 Coeff: -0.764D-04 0.239D-02-0.364D-02-0.172D-01-0.151D-01 0.396D-01 Coeff: 0.407D+00 0.587D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=3.15D-07 DE= 1.77D-11 OVMax= 1.12D-06 Error on total polarization charges = 0.01683 SCF Done: E(RM062X) = -1556.37183441 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0037 KE= 1.550701219421D+03 PE=-8.327973579677D+03 EE= 2.886028915960D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 23:27:05 2018, MaxMem= 3087007744 cpu: 14143.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44584343D+02 Leave Link 801 at Mon Mar 12 23:27:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 23:27:05 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 Mon Mar 12 23:27:05 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 23:27:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 23:27:06 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= 61075 NPrTT= 188181 LenC2= 52099 LenP2D= 111193. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Mon Mar 12 23:27:31 2018, MaxMem= 3087007744 cpu: 309.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 23:27:32 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 Mon Mar 12 23:33:17 2018, MaxMem= 3087007744 cpu: 4136.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20879515D+00 1.35245321D+00 4.47986043D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000431385 0.000138301 -0.000128553 2 6 -0.000092741 0.000078015 -0.000070326 3 6 -0.000071370 0.000030171 0.000039659 4 6 -0.000186388 0.000099244 -0.000213238 5 6 0.000001517 0.000022097 0.000011608 6 6 -0.000112672 0.000130137 -0.000243883 7 6 -0.000058216 0.000057514 -0.000104973 8 8 -0.000583389 -0.000060034 -0.000306760 9 14 0.000288548 -0.000494891 -0.000078772 10 1 0.000147558 0.000040079 -0.000270604 11 6 -0.000176564 -0.000014857 -0.000758397 12 6 0.000072984 0.000008955 0.000099224 13 6 -0.000016504 -0.000100633 0.000038655 14 6 0.000046483 0.000163240 0.000141130 15 6 0.000085782 -0.000037056 -0.000019065 16 6 0.000131910 0.000328155 0.000420962 17 6 0.000166090 0.000154424 0.000247734 18 6 0.000183311 0.000402908 0.000424481 19 1 -0.000002056 0.000007657 0.000004708 20 1 -0.000010406 -0.000009767 -0.000014508 21 1 0.000040418 0.000042029 0.000010364 22 1 0.000004071 0.000016470 0.000009816 23 1 0.000037306 0.000022858 0.000037982 24 1 0.000008959 0.000006719 0.000013111 25 1 0.000019775 -0.000001912 0.000009995 26 6 -0.000029311 -0.000023384 0.000283962 27 6 0.000047066 -0.000084853 0.000363963 28 1 -0.000008294 -0.000019781 -0.000008862 29 1 0.000002544 -0.000010535 0.000009273 30 1 0.000033749 0.000025059 -0.000027444 31 1 -0.000237301 0.000071136 -0.000092729 32 1 0.000044951 0.000067123 0.000000616 33 1 -0.000102019 -0.000089927 0.000012978 34 1 0.000647059 0.000525222 0.000252083 35 1 -0.000490204 -0.000348762 0.000818407 36 1 -0.000026386 -0.000018979 0.000013082 37 1 0.000004854 0.000001638 -0.000025196 38 1 0.000003977 0.000004056 0.000041292 39 8 0.000180082 -0.000307693 -0.000219864 40 8 0.000015085 -0.000385215 -0.000321837 41 6 0.000250105 -0.000231934 -0.000198779 42 6 0.000127617 -0.000226122 -0.000177159 43 1 0.000043351 -0.000005996 0.000001144 44 1 0.000003621 0.000022807 -0.000000673 45 1 0.000007723 0.000006005 -0.000014754 46 1 -0.000011288 0.000000311 -0.000009852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818407 RMS 0.000201586 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 23:33:17 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 34 Step number 1 out of a maximum of 500 Point Number: 34 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.810838 -0.041344 0.329541 2 6 1.804229 1.742309 0.470411 3 6 2.890946 2.487948 0.014433 4 6 0.715322 2.375777 1.060884 5 6 2.885913 3.865728 0.153621 6 6 0.718184 3.756894 1.200442 7 6 1.800441 4.498363 0.749566 8 8 0.468475 -0.599019 0.823944 9 14 -0.954363 -1.058892 -0.242565 10 1 -0.338627 -0.119037 -1.282220 11 6 3.189476 -0.763331 1.256202 12 6 2.345010 -0.603347 -1.312807 13 6 -2.650619 -0.192525 -0.421784 14 6 -3.835900 -0.726940 0.100344 15 6 -2.769257 0.928699 -1.246291 16 6 -5.076391 -0.184045 -0.208696 17 6 -4.003771 1.492587 -1.548727 18 6 -5.164015 0.928035 -1.037531 19 1 -3.773668 -1.592310 0.746858 20 1 -1.871615 1.359637 -1.678340 21 1 -5.978404 -0.629344 0.194476 22 1 -4.061807 2.362297 -2.192274 23 1 -6.130686 1.351119 -1.282790 24 1 1.649339 -1.396367 -1.599075 25 1 2.274138 0.189601 -2.054901 26 6 3.781085 -1.800189 0.290401 27 6 3.761811 -1.158009 -1.099410 28 1 1.799782 5.575269 0.859303 29 1 3.740291 1.998264 -0.450006 30 1 -0.127369 1.790848 1.407844 31 1 4.785019 -2.091938 0.596404 32 1 3.158044 -2.698467 0.288437 33 1 4.496683 -0.349686 -1.138220 34 1 3.912735 0.026773 1.464076 35 1 2.842929 -1.169024 2.203798 36 1 3.726616 4.447076 -0.201534 37 1 -0.127480 4.251544 1.659855 38 1 4.016404 -1.870562 -1.882799 39 8 -0.522064 -2.427764 -1.137615 40 8 -1.497206 -2.046882 1.063060 41 6 -0.802080 -3.645659 -0.475867 42 6 -0.885144 -3.303589 1.010238 43 1 -1.759082 -4.046326 -0.829127 44 1 -0.018610 -4.375467 -0.694881 45 1 -1.470308 -4.039748 1.567896 46 1 0.124256 -3.267080 1.447060 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26714 NET REACTION COORDINATE UP TO THIS POINT = 9.09634 # 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 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 12 23:33:17 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 1.807529 -0.039691 0.328148 2 6 0 1.801072 1.743765 0.468578 3 6 0 2.889743 2.488161 0.015340 4 6 0 0.711067 2.378293 1.055748 5 6 0 2.885472 3.865909 0.153938 6 6 0 0.714804 3.759422 1.194800 7 6 0 1.798888 4.499669 0.746663 8 8 0 0.462445 -0.597538 0.817587 9 14 0 -0.951971 -1.063382 -0.246680 10 1 0 -0.336710 -0.130027 -1.297175 11 6 0 3.182488 -0.762431 1.261754 12 6 0 2.346543 -0.603760 -1.311476 13 6 0 -2.647913 -0.193295 -0.421335 14 6 0 -3.833296 -0.723485 0.104973 15 6 0 -2.766230 0.927896 -1.246141 16 6 0 -5.073014 -0.175878 -0.199008 17 6 0 -3.999793 1.496732 -1.543209 18 6 0 -5.160021 0.936913 -1.026934 19 1 0 -3.771806 -1.589055 0.751309 20 1 0 -1.868923 1.355290 -1.682461 21 1 0 -5.974944 -0.617534 0.208205 22 1 0 -4.057091 2.366937 -2.186195 23 1 0 -6.126006 1.364531 -1.267020 24 1 0 1.651173 -1.396464 -1.599175 25 1 0 2.278927 0.188567 -2.054534 26 6 0 3.777016 -1.799361 0.297799 27 6 0 3.762106 -1.159067 -1.092534 28 1 0 1.798659 5.576541 0.855792 29 1 0 3.740025 1.997342 -0.446276 30 1 0 -0.133147 1.794301 1.400296 31 1 0 4.779428 -2.091317 0.606115 32 1 0 3.153760 -2.697257 0.294516 33 1 0 4.497137 -0.351278 -1.130290 34 1 0 3.908596 0.025887 1.480449 35 1 0 2.822566 -1.171171 2.207255 36 1 0 3.727520 4.446338 -0.199195 37 1 0 -0.131831 4.255036 1.651334 38 1 0 4.019036 -1.872946 -1.873946 39 8 0 -0.518834 -2.433156 -1.141160 40 8 0 -1.496528 -2.053349 1.057523 41 6 0 -0.795958 -3.651419 -0.479724 42 6 0 -0.882467 -3.308962 1.006137 43 1 0 -1.750828 -4.055635 -0.834444 44 1 0 -0.009618 -4.378650 -0.696958 45 1 0 -1.467272 -4.045874 1.563085 46 1 0 0.126180 -3.270777 1.444697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788988 0.000000 3 C 2.767503 1.394544 0.000000 4 C 2.752867 1.391225 2.416847 0.000000 5 C 4.055369 2.403833 1.384708 2.784654 0.000000 6 C 4.047022 2.402134 2.781652 1.388116 2.409674 7 C 4.558620 2.769899 2.402283 2.403980 1.390554 8 O 1.536228 2.719454 4.007108 2.995681 5.121899 9 Si 2.998869 3.996363 5.238405 4.038211 6.259742 10 H 2.692136 3.346504 4.357477 3.595240 5.334387 11 C 1.812314 2.969589 3.493651 4.001814 4.768334 12 C 1.815786 2.996165 3.408150 4.143811 4.734535 13 C 4.520652 4.933317 6.168187 4.480802 6.886685 14 C 5.686501 6.161626 7.451306 5.583568 8.136754 15 C 4.932939 4.946327 6.001316 4.415194 6.521800 16 C 6.902052 7.168246 8.399318 6.446223 8.932978 17 C 6.291865 6.144782 7.132862 5.451966 7.476642 18 C 7.164968 7.165499 8.263861 6.394123 8.643114 19 H 5.805909 6.499584 7.844844 5.994054 8.627446 20 H 4.416426 4.271620 5.177917 3.898804 5.681535 21 H 7.804817 8.130802 9.394957 7.375367 9.930315 22 H 6.819644 6.461751 7.288344 5.765904 7.478122 23 H 8.213244 8.123711 9.175550 7.291675 9.459532 24 H 2.362172 3.762860 4.385320 4.709693 5.682382 25 H 2.439568 3.002179 3.153666 4.114236 4.332216 26 C 2.641257 4.060451 4.387469 5.237110 5.736796 27 C 2.663027 3.835252 3.910329 5.141680 5.250958 28 H 5.640970 3.852286 3.381555 3.384025 2.144766 29 H 2.912692 2.158888 1.084884 3.402321 2.140575 30 H 2.877369 2.147524 3.396676 1.082801 3.867431 31 H 3.621963 4.857713 4.989142 6.060622 6.267381 32 H 2.979283 4.645723 5.199635 5.683963 6.570151 33 H 3.075405 3.770192 3.458120 5.153993 4.693759 34 H 2.397202 2.901145 3.040953 3.992290 4.189532 35 H 2.416938 3.544475 4.266113 4.287551 5.439875 36 H 4.908045 3.385413 2.140643 3.866611 1.081964 37 H 4.894549 3.382529 3.863707 2.141813 3.390830 38 H 3.619504 4.846379 4.885076 6.131787 6.191263 39 O 3.646849 5.041814 6.097151 5.430387 7.276317 40 O 3.937461 5.063506 6.399283 4.951053 7.419972 41 C 4.524974 6.062331 7.178017 6.402049 8.394324 42 C 4.287643 5.746338 6.986980 5.906495 8.148765 43 H 5.490113 6.924370 8.067113 7.143472 9.231632 44 H 4.814503 6.490073 7.487774 7.017667 8.779426 45 H 5.319671 6.737948 8.004544 6.802388 9.139387 46 H 3.809663 5.376216 6.545663 5.692571 7.759641 6 7 8 9 10 6 C 0.000000 7 C 1.387094 0.000000 8 O 4.380534 5.269974 0.000000 9 Si 5.302400 6.285022 1.830368 0.000000 10 H 4.737450 5.492917 2.308557 1.534027 0.000000 11 C 5.151806 5.465288 2.760997 4.411314 4.396908 12 C 5.289740 5.529995 2.843022 3.496461 2.724789 13 C 5.435415 6.569793 3.372339 1.914099 2.472400 14 C 6.478378 7.708086 4.356268 2.922537 3.813702 15 C 5.108163 6.129366 4.124350 2.873264 2.650354 16 C 7.136394 8.365289 5.643808 4.215795 4.862165 17 C 5.902871 6.919960 5.465427 4.186215 4.015602 18 C 6.885944 8.016563 6.113013 4.724157 4.947295 19 H 6.995181 8.252588 4.349297 3.037068 4.257339 20 H 4.553474 5.407458 3.936884 2.958419 2.168476 21 H 8.055050 9.322454 6.466198 5.063196 5.856066 22 H 6.011748 6.887865 6.183610 5.017029 4.567978 23 H 7.654589 8.757166 7.183522 5.805729 5.979178 24 H 5.938539 6.347375 2.809288 2.952380 2.376288 25 H 5.075003 5.163598 3.488072 3.908250 2.741651 26 C 6.409510 6.617571 3.563837 4.816788 4.717346 27 C 6.221694 6.265634 3.853782 4.790318 4.230968 28 H 2.142800 1.082387 6.317134 7.271175 6.462197 29 H 3.866525 3.384192 4.367297 5.605596 4.676483 30 H 2.150104 3.388069 2.532820 3.398435 3.319764 31 H 7.148346 7.234947 4.573011 5.884967 5.800348 32 H 6.960440 7.337293 3.453346 4.451906 4.616008 33 H 6.050615 5.859623 4.487049 5.566025 4.841784 34 H 4.921502 5.000403 3.564267 5.272058 5.075640 35 H 5.456966 5.944718 2.798286 4.503393 4.831774 36 H 3.389917 2.148747 6.093870 7.228894 6.218251 37 H 1.082057 2.146147 4.959412 5.706194 5.288143 38 H 7.215173 7.239260 4.639004 5.292854 4.726833 39 O 6.732502 7.549819 2.858162 1.692330 2.315580 40 O 6.220702 7.341555 2.452453 1.725549 3.254066 41 C 7.746418 8.641614 3.548631 2.603188 3.644083 42 C 7.249063 8.260249 3.032517 2.572355 3.963423 43 H 8.442292 9.396468 4.425632 3.152335 4.198124 44 H 8.386403 9.174927 4.100426 3.475885 4.303260 45 H 8.112936 9.184806 4.021268 3.526477 4.979269 46 H 7.059222 7.979037 2.766323 2.982575 4.194811 11 12 13 14 15 11 C 0.000000 12 C 2.710257 0.000000 13 C 6.095103 5.089737 0.000000 14 C 7.110617 6.341220 1.401154 0.000000 15 C 6.673379 5.337667 1.396915 2.385623 0.000000 16 C 8.404236 7.514686 2.435333 1.388949 2.763341 17 C 8.034724 6.688928 2.437698 2.770124 1.390504 18 C 8.816083 7.668321 2.820427 2.407973 2.403824 19 H 7.021828 6.531469 2.141582 1.082008 3.366902 20 H 6.218512 4.663224 2.143684 3.372682 1.085450 21 H 9.218976 8.459123 3.412540 2.146750 3.846988 22 H 8.607717 7.113136 3.413986 3.853601 2.149620 23 H 9.877587 8.698289 3.903733 3.390972 3.388094 24 H 3.306333 1.093019 4.617041 5.782424 5.004072 25 H 3.566312 1.088342 5.204509 6.546341 5.162724 26 C 1.535544 2.462820 6.661555 7.688403 7.255050 27 C 2.456816 1.536268 6.517022 7.701551 6.855522 28 H 6.500950 6.572164 7.395544 8.483688 6.845892 29 H 3.293108 3.075076 6.753168 8.066100 6.641902 30 H 4.189214 4.387855 3.686859 4.659207 3.832416 31 H 2.178535 3.436409 7.734567 8.735051 8.335673 32 H 2.163313 2.759264 6.359378 7.262965 7.110671 33 H 2.760294 2.172931 7.181874 8.429740 7.376056 34 H 1.093850 3.260569 6.830274 7.898758 7.266444 35 H 1.091140 3.595834 6.147510 6.994320 6.896859 36 H 5.437160 5.352360 7.888073 9.164361 7.459512 37 H 6.025899 6.207131 5.514914 6.393570 5.138607 38 H 3.430112 2.173578 7.027056 8.179028 7.367408 39 O 4.718591 3.403834 3.173027 3.932109 4.044562 40 O 4.858123 4.741588 2.640551 2.852433 3.975780 41 C 5.216036 4.455935 3.923234 4.259119 5.043758 42 C 4.803542 4.807906 3.855108 4.025442 5.154831 43 H 6.291013 5.378797 3.986614 4.040100 5.102560 44 H 5.206067 4.492096 4.955175 5.350125 6.004993 45 H 5.700182 5.886972 4.491570 4.331562 5.858108 46 H 3.958065 4.431645 4.544069 4.894998 5.765023 16 17 18 19 20 16 C 0.000000 17 C 2.399229 0.000000 18 C 1.389725 1.387827 0.000000 19 H 2.143202 3.852125 3.386709 0.000000 20 H 3.848546 2.140095 3.381728 4.267712 0.000000 21 H 1.083679 3.382128 2.146153 2.468325 4.932146 22 H 3.383330 1.083500 2.145999 4.935604 2.462774 23 H 2.149953 2.148147 1.083340 4.282473 4.277316 24 H 6.976030 6.348790 7.222498 5.913592 4.468799 25 H 7.591234 6.433901 7.546783 6.902468 4.324851 26 C 9.011412 8.644785 9.439955 7.565356 6.763865 27 C 8.934450 8.216049 9.165249 7.768171 6.195038 28 H 9.023459 7.484791 8.572866 9.076715 6.141078 29 H 9.080401 7.833177 8.981787 8.409760 5.779332 30 H 5.553527 4.868647 5.647656 5.010801 3.564974 31 H 10.069148 9.724629 10.518064 8.567202 7.830533 32 H 8.618627 8.493533 9.169099 7.028531 6.749735 33 H 9.616956 8.705370 9.743245 8.570176 6.613923 34 H 9.139508 8.593516 9.452870 7.882148 6.719452 35 H 8.313898 8.229719 8.867113 6.766103 6.597194 36 H 9.940537 8.379613 9.591121 9.673123 6.563141 37 H 6.889996 5.724900 6.592856 6.943548 4.747652 38 H 9.399512 8.704352 9.636796 8.226164 6.717606 39 O 5.169479 5.265239 5.736814 3.856912 4.058087 40 O 4.230251 5.062926 5.167960 2.342270 4.389192 41 C 5.518278 6.156218 6.355885 3.824194 5.259750 42 C 5.369290 6.269895 6.360684 3.372136 5.473290 43 H 5.147156 6.032327 6.048569 3.561318 5.478247 44 H 6.599184 7.152465 7.408829 4.902385 6.107888 45 H 5.575232 6.839825 6.721068 3.464941 6.314069 46 H 6.269911 6.977132 7.194271 4.301543 5.929590 21 22 23 24 25 21 H 0.000000 22 H 4.279998 0.000000 23 H 2.475417 2.475906 0.000000 24 H 7.875977 6.862366 8.259415 0.000000 25 H 8.596288 6.701325 8.523260 1.764582 0.000000 26 C 9.823719 9.214201 10.513264 2.877507 3.424850 27 C 9.838461 8.646886 10.206554 2.183822 2.222922 28 H 9.960664 7.337918 9.222130 7.394012 6.142550 29 H 10.081991 7.997433 9.920315 4.148542 2.827184 30 H 6.431533 5.346790 6.573708 4.728807 4.509139 31 H 10.862176 10.283826 11.592239 3.890000 4.304582 32 H 9.363009 9.154035 10.249418 2.745158 3.822479 33 H 10.560631 9.037612 10.761685 3.067862 2.462948 34 H 9.985837 9.076175 10.489699 4.074693 3.895945 35 H 9.038744 8.896645 9.928611 3.988964 4.506360 36 H 10.952012 8.298930 10.379295 6.356846 4.865113 37 H 7.743805 5.805102 7.266494 6.759021 6.006778 38 H 10.285477 9.126770 10.666372 2.430907 2.703780 39 O 5.906471 6.054111 6.773377 2.448150 3.941465 40 O 4.779029 6.051208 6.206244 4.171039 5.381927 41 C 6.041489 7.054619 7.361318 3.510904 5.165311 42 C 5.814963 7.244657 7.382647 4.106657 5.620928 43 H 5.545341 6.956689 6.979076 4.385159 5.978360 44 H 7.109882 8.006423 8.409477 3.530674 5.285823 45 H 5.823085 7.866919 7.680220 5.171457 6.712054 46 H 6.767002 7.903604 8.241924 3.886362 5.370846 26 27 28 29 30 26 C 0.000000 27 C 1.530759 0.000000 28 H 7.656969 7.281450 0.000000 29 H 3.869105 3.221965 4.274920 0.000000 30 H 5.423955 5.487220 4.281786 4.295640 0.000000 31 H 1.088635 2.188479 8.230635 4.347990 6.313648 32 H 1.093013 2.158708 8.402801 4.788710 5.674558 33 H 2.157535 1.092803 6.809210 2.560685 5.696219 34 H 2.178877 2.836515 5.970911 2.761760 4.412414 35 H 2.225224 3.430961 6.957475 4.233490 4.263971 36 H 6.265637 5.676250 2.472015 2.461460 4.949386 37 H 7.332589 7.211384 2.471043 4.948577 2.473506 38 H 2.186428 1.089148 8.238714 4.134637 6.435060 39 O 4.574563 4.466779 8.574021 6.184663 4.947641 40 O 5.334037 5.751149 8.313493 6.789035 4.096427 41 C 4.994673 5.230995 9.678372 7.244638 5.799109 42 C 4.948881 5.531594 9.282414 7.185667 5.173021 43 H 6.076990 6.232910 10.403584 8.181606 6.467822 44 H 4.688377 4.974746 10.236539 7.401077 6.520665 45 H 5.843829 6.537000 10.186140 8.226418 5.992833 46 H 4.099883 4.910888 9.023249 6.662487 5.071907 31 32 33 34 35 31 H 0.000000 32 H 1.762683 0.000000 33 H 2.474374 3.055872 0.000000 34 H 2.450584 3.064593 2.702701 0.000000 35 H 2.690655 2.469251 3.823039 1.772190 0.000000 36 H 6.670530 7.183586 4.947360 4.732270 6.177893 37 H 8.092535 7.808357 7.098091 5.851491 6.203324 38 H 2.603187 2.475968 1.759852 3.856129 4.310480 39 O 5.589401 3.952071 5.430865 5.702794 4.895860 40 O 6.292283 4.756257 6.603604 5.806673 4.555732 41 C 5.890492 4.136442 6.271446 6.284719 5.144435 42 C 5.805147 4.143878 6.500181 5.856661 4.442984 43 H 6.969792 5.212939 7.269584 7.351642 6.203870 44 H 5.464875 3.717131 6.059567 6.284382 5.171426 45 H 6.614934 4.978150 7.515217 6.744333 5.203997 46 H 4.873096 3.289086 5.853144 5.017563 3.501476 36 37 38 39 40 36 H 0.000000 37 H 4.284349 0.000000 38 H 6.543939 8.198138 0.000000 39 O 8.139180 7.258078 4.630667 0.000000 40 O 8.433027 6.481568 6.248800 2.436051 0.000000 41 C 9.279775 8.215504 5.318928 1.413670 2.325458 42 C 9.102170 7.628486 5.863596 2.347370 1.398669 43 H 10.134071 8.824256 6.255879 2.060175 2.766471 44 H 9.596582 8.948181 4.888140 2.059506 3.270494 45 H 10.109855 8.408109 6.828937 3.288364 2.055871 46 H 8.673286 7.533068 5.302985 2.793619 2.065240 41 42 43 44 45 41 C 0.000000 42 C 1.527266 0.000000 43 H 1.095898 2.167789 0.000000 44 H 1.092880 2.192403 1.776247 0.000000 45 H 2.186166 1.093265 2.414259 2.709850 0.000000 46 H 2.167630 1.100528 3.055102 2.415059 1.775918 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2953711 0.1820264 0.1260906 Leave Link 202 at Mon Mar 12 23:33:18 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2335.1103197397 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035744364 Hartrees. Nuclear repulsion after empirical dispersion term = 2335.1067453033 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3709 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-09 GePol: Maximum weight of points = 0.20495 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.31% GePol: Cavity surface area = 401.068 Ang**2 GePol: Cavity volume = 505.319 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085132659 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2335.0982320375 Hartrees. Leave Link 301 at Mon Mar 12 23:33:18 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= 61075 NPrTT= 188181 LenC2= 52103 LenP2D= 111215. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 959 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 23:33:22 2018, MaxMem= 3087007744 cpu: 40.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 23:33:22 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000048 -0.000030 0.000236 Rot= 1.000000 -0.000011 0.000031 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= -1555.75088510604 Leave Link 401 at Mon Mar 12 23:33:32 2018, MaxMem= 3087007744 cpu: 117.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-14 for 2229 591. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2832. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-11 for 2106 2007. E= -1556.37180143324 DIIS: error= 3.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37180143324 IErMin= 1 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-04 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= 0.691 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.18D-03 OVMax= 2.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -1556.37193457182 Delta-E= -0.000133138582 Rises=F Damp=F DIIS: error= 8.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37193457182 IErMin= 2 ErrMin= 8.47D-05 ErrMax= 8.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-06 BMatP= 1.01D-04 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= 0.272 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=3.30D-04 DE=-1.33D-04 OVMax= 7.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 1.00D+00 1.11D+00 E= -1556.37194019205 Delta-E= -0.000005620229 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37194019205 IErMin= 3 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-06 BMatP= 5.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-01 0.541D+00 0.524D+00 Coeff: -0.654D-01 0.541D+00 0.524D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=2.28D-04 DE=-5.62D-06 OVMax= 2.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 1.13D+00 7.05D-01 E= -1556.37194394134 Delta-E= -0.000003749288 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37194394134 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 4.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.590D-02 0.142D+00 0.863D+00 Coeff: -0.111D-01 0.590D-02 0.142D+00 0.863D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=7.77D-05 DE=-3.75D-06 OVMax= 1.14D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 1.00D+00 1.14D+00 8.11D-01 1.05D+00 E= -1556.37194412431 Delta-E= -0.000000182966 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37194412431 IErMin= 5 ErrMin= 4.69D-06 ErrMax= 4.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.560D-01 0.112D-01 0.407D+00 0.636D+00 Coeff: 0.161D-02-0.560D-01 0.112D-01 0.407D+00 0.636D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=2.19D-05 DE=-1.83D-07 OVMax= 3.57D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.14D+00 8.26D-01 1.13D+00 8.38D-01 E= -1556.37194416620 Delta-E= -0.000000041897 Rises=F Damp=F DIIS: error= 9.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37194416620 IErMin= 6 ErrMin= 9.54D-07 ErrMax= 9.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.159D-01-0.883D-02 0.390D-01 0.169D+00 0.815D+00 Coeff: 0.130D-02-0.159D-01-0.883D-02 0.390D-01 0.169D+00 0.815D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=8.95D-06 DE=-4.19D-08 OVMax= 1.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.19D-08 CP: 1.00D+00 1.14D+00 8.32D-01 1.14D+00 9.04D-01 CP: 1.02D+00 E= -1556.37194416776 Delta-E= -0.000000001553 Rises=F Damp=F DIIS: error= 6.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37194416776 IErMin= 7 ErrMin= 6.02D-07 ErrMax= 6.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.171D-02-0.438D-02-0.163D-01 0.156D-01 0.313D+00 Coeff-Com: 0.694D+00 Coeff: 0.367D-03-0.171D-02-0.438D-02-0.163D-01 0.156D-01 0.313D+00 Coeff: 0.694D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.45D-06 DE=-1.55D-09 OVMax= 5.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.14D+00 8.33D-01 1.15D+00 9.18D-01 CP: 1.09D+00 9.41D-01 E= -1556.37194416784 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37194416784 IErMin= 8 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-04 0.196D-02-0.688D-03-0.153D-01-0.213D-01 0.182D-01 Coeff-Com: 0.339D+00 0.678D+00 Coeff: -0.367D-04 0.196D-02-0.688D-03-0.153D-01-0.213D-01 0.182D-01 Coeff: 0.339D+00 0.678D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.17D-06 DE=-7.91D-11 OVMax= 2.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.60D-09 CP: 1.00D+00 1.14D+00 8.33D-01 1.15D+00 9.24D-01 CP: 1.11D+00 1.02D+00 9.00D-01 E= -1556.37194416798 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37194416798 IErMin= 9 ErrMin= 2.71D-08 ErrMax= 2.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-04 0.765D-03 0.341D-04-0.416D-02-0.783D-02-0.119D-01 Coeff-Com: 0.717D-01 0.222D+00 0.729D+00 Coeff: -0.327D-04 0.765D-03 0.341D-04-0.416D-02-0.783D-02-0.119D-01 Coeff: 0.717D-01 0.222D+00 0.729D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.43D-09 MaxDP=2.96D-07 DE=-1.47D-10 OVMax= 3.68D-07 Error on total polarization charges = 0.01685 SCF Done: E(RM062X) = -1556.37194417 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0037 KE= 1.550692713312D+03 PE=-8.328406132086D+03 EE= 2.886243242569D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Mon Mar 12 23:55:30 2018, MaxMem= 3087007744 cpu: 15738.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 23:55:30 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.45854652D+02 Leave Link 801 at Mon Mar 12 23:55:30 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 23:55:30 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 Mon Mar 12 23:55:31 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 23:55:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 23:55:31 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= 61075 NPrTT= 188181 LenC2= 52103 LenP2D= 111215. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 298 Leave Link 701 at Mon Mar 12 23:55:57 2018, MaxMem= 3087007744 cpu: 310.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 23:55:57 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 Tue Mar 13 00:01:43 2018, MaxMem= 3087007744 cpu: 4149.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.22698256D+00 1.36856593D+00 4.67822587D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000230441 0.000191000 -0.000010572 2 6 -0.000200374 0.000047514 -0.000086327 3 6 -0.000013778 -0.000038713 0.000030264 4 6 -0.000179367 0.000081004 -0.000232786 5 6 -0.000029426 0.000029185 0.000032424 6 6 -0.000173975 0.000118330 -0.000234758 7 6 -0.000028440 0.000058222 -0.000140728 8 8 0.000349702 0.000386794 0.000044264 9 14 -0.000309616 -0.000539598 -0.001190810 10 1 -0.000274150 -0.000075382 0.000417543 11 6 -0.000474668 0.000146118 0.001465536 12 6 0.000102683 -0.000053443 0.000052866 13 6 0.000222461 -0.000004101 -0.000150991 14 6 0.000150477 0.000128114 0.000230874 15 6 0.000156920 -0.000004630 0.000013784 16 6 0.000164383 0.000365494 0.000446202 17 6 0.000200032 0.000172949 0.000243530 18 6 0.000186621 0.000390380 0.000461753 19 1 0.000006713 0.000009037 -0.000000209 20 1 -0.000018208 -0.000017965 0.000019165 21 1 0.000016936 0.000001039 0.000010435 22 1 0.000010789 -0.000008143 0.000002164 23 1 0.000037088 -0.000010950 0.000008434 24 1 0.000007863 -0.000007320 -0.000008952 25 1 -0.000004062 -0.000009842 0.000007383 26 6 -0.000355260 -0.000009600 0.000350685 27 6 0.000017496 -0.000026644 0.000243947 28 1 0.000007951 0.000045497 -0.000000425 29 1 -0.000018397 0.000015564 0.000007910 30 1 -0.000023499 -0.000005869 -0.000004010 31 1 0.000159194 -0.000040674 0.000100103 32 1 -0.000017588 -0.000050488 0.000002773 33 1 0.000070743 0.000057412 0.000004050 34 1 -0.000828082 -0.000633560 -0.000274234 35 1 0.000638301 0.000462855 -0.001091868 36 1 0.000029852 0.000022475 -0.000004743 37 1 0.000001353 0.000002153 -0.000004704 38 1 -0.000011186 0.000010135 0.000027691 39 8 0.000236791 -0.000287586 -0.000183042 40 8 0.000038458 -0.000371636 -0.000325575 41 6 0.000259409 -0.000257726 -0.000107392 42 6 0.000116078 -0.000210852 -0.000177835 43 1 -0.000019704 -0.000014920 -0.000011763 44 1 0.000012680 -0.000024885 0.000001817 45 1 0.000000417 -0.000028101 0.000008622 46 1 0.000008831 -0.000008645 0.000007509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465536 RMS 0.000271654 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 00:01:44 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 Pt 35 Step number 1 out of a maximum of 500 Point Number: 35 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.807529 -0.039691 0.328148 2 6 1.801072 1.743765 0.468578 3 6 2.889743 2.488161 0.015340 4 6 0.711067 2.378293 1.055748 5 6 2.885472 3.865909 0.153938 6 6 0.714804 3.759422 1.194800 7 6 1.798888 4.499669 0.746663 8 8 0.462445 -0.597538 0.817587 9 14 -0.951971 -1.063382 -0.246680 10 1 -0.336710 -0.130027 -1.297175 11 6 3.182488 -0.762431 1.261754 12 6 2.346543 -0.603760 -1.311476 13 6 -2.647913 -0.193295 -0.421335 14 6 -3.833296 -0.723485 0.104973 15 6 -2.766230 0.927896 -1.246141 16 6 -5.073014 -0.175878 -0.199008 17 6 -3.999793 1.496732 -1.543209 18 6 -5.160021 0.936913 -1.026934 19 1 -3.771806 -1.589055 0.751309 20 1 -1.868923 1.355290 -1.682461 21 1 -5.974944 -0.617534 0.208205 22 1 -4.057091 2.366937 -2.186195 23 1 -6.126006 1.364531 -1.267020 24 1 1.651173 -1.396464 -1.599175 25 1 2.278927 0.188567 -2.054534 26 6 3.777016 -1.799361 0.297799 27 6 3.762106 -1.159067 -1.092534 28 1 1.798659 5.576541 0.855792 29 1 3.740025 1.997342 -0.446276 30 1 -0.133147 1.794301 1.400296 31 1 4.779428 -2.091317 0.606115 32 1 3.153760 -2.697257 0.294516 33 1 4.497137 -0.351278 -1.130290 34 1 3.908596 0.025887 1.480449 35 1 2.822566 -1.171171 2.207255 36 1 3.727520 4.446338 -0.199195 37 1 -0.131831 4.255036 1.651334 38 1 4.019036 -1.872946 -1.873946 39 8 -0.518834 -2.433156 -1.141160 40 8 -1.496528 -2.053349 1.057523 41 6 -0.795958 -3.651419 -0.479724 42 6 -0.882467 -3.308962 1.006137 43 1 -1.750828 -4.055635 -0.834444 44 1 -0.009618 -4.378650 -0.696958 45 1 -1.467272 -4.045874 1.563085 46 1 0.126180 -3.270777 1.444697 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26500 NET REACTION COORDINATE UP TO THIS POINT = 9.36134 # 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 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 13 00:01:44 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 1.804819 -0.038570 0.328591 2 6 0 1.798200 1.745244 0.466319 3 6 0 2.888696 2.488729 0.015845 4 6 0 0.706885 2.380840 1.050045 5 6 0 2.885306 3.866583 0.154154 6 6 0 0.711404 3.762082 1.188689 7 6 0 1.797585 4.501398 0.743666 8 8 0 0.460126 -0.595153 0.817576 9 14 0 -0.953842 -1.068987 -0.253012 10 1 0 -0.339932 -0.133363 -1.296837 11 6 0 3.176294 -0.760468 1.265703 12 6 0 2.348185 -0.604283 -1.309443 13 6 0 -2.646372 -0.195511 -0.423558 14 6 0 -3.831157 -0.720591 0.109102 15 6 0 -2.763095 0.927051 -1.246456 16 6 0 -5.069872 -0.167251 -0.188397 17 6 0 -3.995589 1.501209 -1.537475 18 6 0 -5.155739 0.945975 -1.015896 19 1 0 -3.769862 -1.586435 0.755035 20 1 0 -1.865701 1.350957 -1.685956 21 1 0 -5.971799 -0.604727 0.223457 22 1 0 -4.052171 2.371961 -2.179746 23 1 0 -6.120947 1.377889 -1.251259 24 1 0 1.653536 -1.397079 -1.598622 25 1 0 2.283083 0.187387 -2.053442 26 6 0 3.772814 -1.799525 0.305126 27 6 0 3.762863 -1.160343 -1.085915 28 1 0 1.798091 5.578382 0.852646 29 1 0 3.739865 1.997211 -0.443312 30 1 0 -0.138882 1.797560 1.392167 31 1 0 4.774399 -2.091297 0.617709 32 1 0 3.149334 -2.697312 0.300955 33 1 0 4.498865 -0.353172 -1.121998 34 1 0 3.899334 0.028730 1.478359 35 1 0 2.822534 -1.164856 2.211064 36 1 0 3.729044 4.446244 -0.196554 37 1 0 -0.136196 4.258572 1.642526 38 1 0 4.021381 -1.875156 -1.865834 39 8 0 -0.514759 -2.438097 -1.145331 40 8 0 -1.496292 -2.059849 1.051132 41 6 0 -0.789643 -3.657112 -0.483826 42 6 0 -0.879306 -3.314081 1.001616 43 1 0 -1.742816 -4.064107 -0.840060 44 1 0 -0.000886 -4.382219 -0.699658 45 1 0 -1.463207 -4.052273 1.557960 46 1 0 0.128565 -3.273405 1.441834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789135 0.000000 3 C 2.767642 1.394589 0.000000 4 C 2.753090 1.391290 2.416921 0.000000 5 C 4.055625 2.404022 1.384782 2.784882 0.000000 6 C 4.047256 2.402203 2.781652 1.388190 2.409778 7 C 4.558909 2.770074 2.402308 2.404217 1.390558 8 O 1.535282 2.718691 4.006377 2.995241 5.121397 9 Si 3.001705 4.001383 5.243541 4.044413 6.266154 10 H 2.692760 3.348057 4.361483 3.595121 5.339204 11 C 1.811149 2.969301 3.493156 4.001538 4.767579 12 C 1.816159 2.996012 3.408118 4.143913 4.734898 13 C 4.517019 4.930784 6.167268 4.478105 6.887221 14 C 5.681334 6.156104 7.447473 5.576565 8.133577 15 C 4.927376 4.940491 5.997915 4.407741 6.519738 16 C 6.895304 7.159379 8.392541 6.434084 8.926030 17 C 6.284732 6.135367 7.126105 5.438959 7.470161 18 C 7.157259 7.154933 8.255757 6.379445 8.634661 19 H 5.801277 6.495133 7.841540 5.988954 8.624831 20 H 4.411564 4.267542 5.176383 3.894170 5.682116 21 H 7.797909 8.121221 9.387276 7.362179 9.921981 22 H 6.812250 6.451456 7.280789 5.751543 7.470580 23 H 8.204880 8.111591 9.165870 7.274696 9.448882 24 H 2.362748 3.762857 4.385388 4.710016 5.682923 25 H 2.440055 3.001869 3.153552 4.114276 4.332739 26 C 2.640931 4.060846 4.387992 5.237392 5.737181 27 C 2.663294 3.835591 3.910725 5.142111 5.251462 28 H 5.641350 3.852557 3.381658 3.384372 2.144804 29 H 2.912840 2.158930 1.084853 3.402390 2.140512 30 H 2.877593 2.147608 3.396793 1.082860 3.867718 31 H 3.621558 4.857954 4.989464 6.060659 6.267367 32 H 2.979495 4.646419 5.200408 5.684569 6.570843 33 H 3.075884 3.770900 3.458863 5.154775 4.694514 34 H 2.390291 2.895757 3.035116 3.988434 4.184601 35 H 2.418257 3.544302 4.262869 4.289044 5.436009 36 H 4.908358 3.385699 2.140832 3.866956 1.082080 37 H 4.894833 3.382628 3.863729 2.141890 3.390925 38 H 3.619626 4.846521 4.885405 6.132026 6.191816 39 O 3.648372 5.044555 6.099627 5.434542 7.279979 40 O 3.937635 5.066993 6.402304 4.957188 7.424659 41 C 4.526047 6.065077 7.179917 6.406967 8.397515 42 C 4.287944 5.749117 6.988718 5.911892 8.151835 43 H 5.491485 6.927769 8.069891 7.149187 9.236006 44 H 4.815096 6.491688 7.488094 7.021493 8.780764 45 H 5.319883 6.740895 8.006365 6.808247 9.142675 46 H 3.809632 5.378303 6.546293 5.697231 7.761260 6 7 8 9 10 6 C 0.000000 7 C 1.387235 0.000000 8 O 4.380224 5.269639 0.000000 9 Si 5.309499 6.292289 1.835751 0.000000 10 H 4.738949 5.496693 2.307397 1.530310 0.000000 11 C 5.151220 5.464485 2.757846 4.411315 4.395875 12 C 5.290072 5.530497 2.844128 3.497911 2.729084 13 C 5.434753 6.570549 3.369044 1.912251 2.467011 14 C 6.472614 7.704192 4.351182 2.920865 3.809220 15 C 5.102889 6.126691 4.119039 2.871323 2.645512 16 C 7.124548 8.356254 5.637017 4.214144 4.858202 17 C 5.890611 6.911266 5.458424 4.184254 4.011678 18 C 6.871247 8.005361 6.105296 4.722077 4.943268 19 H 6.991169 8.249746 4.345037 3.035437 4.252766 20 H 4.551766 5.408142 3.932491 2.956509 2.163929 21 H 8.041511 9.311630 6.459314 5.061863 5.852470 22 H 5.997536 6.877534 6.176450 5.015185 4.564746 23 H 7.636671 8.742950 7.175200 5.803678 5.975458 24 H 5.939162 6.348156 2.811640 2.952410 2.379488 25 H 5.075433 5.164320 3.489739 3.911228 2.748733 26 C 6.409710 6.617815 3.561884 4.815233 4.717738 27 C 6.222177 6.266179 3.853672 4.790551 4.234631 28 H 2.143072 1.082484 6.316955 7.278951 6.466487 29 H 3.866494 3.384128 4.366563 5.609694 4.681088 30 H 2.150288 3.388392 2.532596 3.404095 3.316568 31 H 7.148146 7.234702 4.570705 5.883538 5.801325 32 H 6.960987 7.337891 3.452218 4.449087 4.615382 33 H 6.051400 5.860415 4.486860 5.567723 4.846941 34 H 4.917796 4.996187 3.557249 5.268391 5.069454 35 H 5.456816 5.942240 2.801310 4.510196 4.834308 36 H 3.390151 2.148858 6.093436 7.235356 6.224145 37 H 1.082079 2.146257 4.959313 5.713536 5.288710 38 H 7.215574 7.239834 4.639141 5.291876 4.730608 39 O 6.737459 7.554590 2.863538 1.692185 2.316316 40 O 6.227979 7.348069 2.455087 1.725355 3.249842 41 C 7.752090 8.646489 3.554035 2.603580 3.644178 42 C 7.255166 8.265228 3.036530 2.572954 3.961159 43 H 8.449157 9.402686 4.431067 3.152436 4.198509 44 H 8.390640 9.178035 4.105654 3.476366 4.303992 45 H 8.119695 9.190274 4.024805 3.526906 4.976893 46 H 7.064125 7.982520 2.769957 2.983883 4.192811 11 12 13 14 15 11 C 0.000000 12 C 2.709527 0.000000 13 C 6.089025 5.088957 0.000000 14 C 7.102372 6.341141 1.401126 0.000000 15 C 6.665959 5.336116 1.396757 2.386005 0.000000 16 C 8.394377 7.515006 2.435047 1.388922 2.763730 17 C 8.025515 6.687942 2.437223 2.770316 1.390464 18 C 8.805704 7.668009 2.819713 2.407817 2.403802 19 H 7.013707 6.531247 2.141490 1.081976 3.367069 20 H 6.212255 4.660639 2.143515 3.372916 1.085437 21 H 9.208591 8.460019 3.412412 2.146823 3.847436 22 H 8.598485 7.111963 3.413559 3.853772 2.149539 23 H 9.866426 8.698195 3.902992 3.390773 3.387986 24 H 3.305817 1.093018 4.616681 5.784100 5.003221 25 H 3.565526 1.088354 5.206021 6.548660 5.163549 26 C 1.535638 2.462723 6.656559 7.682636 7.249808 27 C 2.456434 1.536386 6.515206 7.700039 6.853548 28 H 6.500083 6.572867 7.397283 8.480469 6.844379 29 H 3.292892 3.074854 6.752217 8.063001 6.639184 30 H 4.189259 4.387830 3.681942 4.649757 3.821859 31 H 2.178288 3.436807 7.729559 8.728867 8.330627 32 H 2.163985 2.759709 6.354064 7.257513 7.105442 33 H 2.759746 2.173388 7.181022 8.428515 7.374992 34 H 1.091258 3.252478 6.820106 7.886498 7.253934 35 H 1.087375 3.596279 6.147340 6.991940 6.894183 36 H 5.436320 5.352860 7.889445 9.162219 7.458879 37 H 6.025392 6.207546 5.514394 6.387190 5.132820 38 H 3.429756 2.173539 7.025688 8.178983 7.366485 39 O 4.717139 3.403859 3.177093 3.939788 4.048390 40 O 4.854636 4.740358 2.640673 2.851777 3.975584 41 C 5.213450 4.455040 3.928582 4.269137 5.048828 42 C 4.799851 4.806319 3.857347 4.029416 5.156519 43 H 6.288554 5.378382 3.994487 4.054772 5.110556 44 H 5.203287 4.490298 4.960176 5.360278 6.009752 45 H 5.696171 5.885350 4.494542 4.336644 5.860727 46 H 3.954052 4.429498 4.544600 4.896164 5.764757 16 17 18 19 20 16 C 0.000000 17 C 2.399554 0.000000 18 C 1.389748 1.387905 0.000000 19 H 2.143402 3.852285 3.386732 0.000000 20 H 3.848942 2.140338 3.381914 4.267614 0.000000 21 H 1.083735 3.382492 2.146305 2.468776 4.932606 22 H 3.383606 1.083477 2.146124 4.935741 2.463115 23 H 2.149859 2.148086 1.083315 4.282526 4.277476 24 H 6.978927 6.349521 7.224659 5.915133 4.465910 25 H 7.594083 6.435376 7.549041 6.904500 4.324505 26 C 9.005608 8.639334 9.434083 7.559086 6.758904 27 C 8.933587 8.214703 9.164221 7.766119 6.192528 28 H 9.014710 7.476814 8.561916 9.074483 6.143207 29 H 9.075315 7.828183 8.975786 8.406816 5.777904 30 H 5.538351 4.852300 5.629638 5.004136 3.557555 31 H 10.062874 9.719239 10.511962 8.560265 7.826040 32 H 8.613711 8.488659 9.164163 7.022500 6.744395 33 H 9.615971 8.704429 9.742198 8.568315 6.612851 34 H 9.124864 8.578651 9.437002 7.870739 6.707965 35 H 8.309193 8.224734 8.861248 6.764424 6.595121 36 H 9.935055 8.375037 9.584497 9.671211 6.565081 37 H 6.876143 5.710549 6.575433 6.939400 4.745967 38 H 9.401150 8.705140 9.638502 8.225313 6.715496 39 O 5.178949 5.271440 5.745206 3.864248 4.058848 40 O 4.229519 5.062461 5.167121 2.341136 4.388816 41 C 5.530531 6.164134 6.366656 3.834603 5.261537 42 C 5.373966 6.272577 6.364457 3.376519 5.473444 43 H 5.165216 6.044346 6.064642 3.576605 5.482113 44 H 6.612258 7.160608 7.420388 4.913015 6.108978 45 H 5.581325 6.843672 6.726219 3.470692 6.315052 46 H 6.271330 6.977239 7.194961 4.302940 5.928311 21 22 23 24 25 21 H 0.000000 22 H 4.280307 0.000000 23 H 2.475439 2.475904 0.000000 24 H 7.879944 6.862832 8.262184 0.000000 25 H 8.599697 6.702519 8.525755 1.764574 0.000000 26 C 9.817927 9.209032 10.507368 2.877075 3.424903 27 C 9.838029 8.645716 10.205864 2.183615 2.223114 28 H 9.949769 7.328172 9.207699 7.395043 6.143565 29 H 10.076263 7.991963 9.913221 4.148338 2.826693 30 H 6.415589 5.329384 6.553543 4.728984 4.508967 31 H 10.855694 10.278851 11.586063 3.890225 4.305126 32 H 9.358418 9.149486 10.244742 2.745253 3.822965 33 H 10.559750 9.036891 10.760747 3.068030 2.463632 34 H 9.970723 9.060845 10.472682 4.067475 3.887295 35 H 9.033527 8.890999 9.921647 3.991765 4.506171 36 H 10.945093 8.293552 10.370609 6.357511 4.865870 37 H 7.727852 5.788257 7.244968 6.759775 6.007298 38 H 10.287992 9.127913 10.668965 2.430361 2.703879 39 O 5.917272 6.059700 6.782500 2.447589 3.942810 40 O 4.778346 6.050788 6.205359 4.169157 5.382576 41 C 6.055745 7.061867 7.373126 3.509935 5.165802 42 C 5.820620 7.247015 7.386801 4.105048 5.620886 43 H 5.566209 6.967845 6.996602 4.384480 5.979579 44 H 7.125545 8.013895 8.422484 3.529350 5.284935 45 H 5.830427 7.870450 7.685891 5.169928 6.712051 46 H 6.769101 7.903452 8.242795 3.884650 5.369914 26 27 28 29 30 26 C 0.000000 27 C 1.530898 0.000000 28 H 7.657207 7.282085 0.000000 29 H 3.869942 3.222361 4.274902 0.000000 30 H 5.424209 5.487595 4.282238 4.295756 0.000000 31 H 1.089042 2.189113 8.230284 4.348784 6.313741 32 H 1.093053 2.159190 8.403412 4.789698 5.675120 33 H 2.157724 1.092943 6.810046 2.561443 5.696961 34 H 2.176006 2.829845 5.967024 2.755570 4.409465 35 H 2.222259 3.428456 6.954570 4.229170 4.268078 36 H 6.266038 5.676788 2.472072 2.461457 4.949789 37 H 7.332771 7.211913 2.471290 4.948568 2.473715 38 H 2.186452 1.089065 8.239441 4.134978 6.435154 39 O 4.571092 4.464778 8.579343 6.186001 4.951865 40 O 5.328017 5.747590 8.320753 6.790467 4.103471 41 C 4.988896 5.227015 9.683846 7.244960 5.804850 42 C 4.941780 5.526853 9.287978 7.185706 5.179733 43 H 6.071404 6.229350 10.410614 8.182712 6.474147 44 H 4.681955 4.969456 10.240094 7.399733 6.525675 45 H 5.836126 6.531856 10.192304 8.226378 6.000156 46 H 4.092062 4.905372 9.027103 6.661430 5.078255 31 32 33 34 35 31 H 0.000000 32 H 1.763072 0.000000 33 H 2.474586 3.056308 0.000000 34 H 2.449688 3.062693 2.695764 0.000000 35 H 2.684558 2.470574 3.818143 1.766636 0.000000 36 H 6.670474 7.184286 4.948076 4.727447 6.172749 37 H 8.092282 7.808895 7.098912 5.848420 6.204102 38 H 2.604177 2.476162 1.760033 3.850105 4.308463 39 O 5.586034 3.947723 5.429906 5.696772 4.901434 40 O 6.285730 4.748785 6.601298 5.801506 4.560560 41 C 5.884192 4.129484 6.268301 6.278703 5.149912 42 C 5.797151 4.135368 6.496263 5.851245 4.448095 43 H 6.963560 5.206071 7.266987 7.345764 6.209463 44 H 5.457759 3.709990 6.054696 6.277894 5.176430 45 H 6.605848 4.969056 7.510780 6.739271 5.208771 46 H 4.864189 3.280021 5.848120 5.012398 3.506446 36 37 38 39 40 36 H 0.000000 37 H 4.284567 0.000000 38 H 6.544620 8.198576 0.000000 39 O 8.142739 7.263665 4.627375 0.000000 40 O 8.437423 6.490150 6.243999 2.435350 0.000000 41 C 9.282534 8.222312 5.313311 1.413913 2.325231 42 C 9.104677 7.635970 5.857432 2.347259 1.398650 43 H 10.138118 8.832409 6.250575 2.060394 2.766664 44 H 9.597252 8.953624 4.880980 2.059684 3.270306 45 H 10.112496 8.416546 6.822236 3.288298 2.056143 46 H 8.674142 7.539300 5.296205 2.793748 2.065314 41 42 43 44 45 41 C 0.000000 42 C 1.527170 0.000000 43 H 1.095941 2.167939 0.000000 44 H 1.092932 2.192458 1.776296 0.000000 45 H 2.186031 1.093337 2.414295 2.709997 0.000000 46 H 2.167602 1.100567 3.055211 2.414997 1.775910 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2949105 0.1823618 0.1261106 Leave Link 202 at Tue Mar 13 00:01:45 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2335.1385851788 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035750331 Hartrees. Nuclear repulsion after empirical dispersion term = 2335.1350101457 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3707 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-11 GePol: Maximum weight of points = 0.20502 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.31% GePol: Cavity surface area = 400.980 Ang**2 GePol: Cavity volume = 505.304 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085105781 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2335.1264995676 Hartrees. Leave Link 301 at Tue Mar 13 00:01:45 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= 61075 NPrTT= 188181 LenC2= 52102 LenP2D= 111217. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 00:01:49 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 00:01:49 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000120 0.000079 0.000226 Rot= 1.000000 -0.000011 0.000008 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= -1555.75122084546 Leave Link 401 at Tue Mar 13 00:01:59 2018, MaxMem= 3087007744 cpu: 117.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2851. Iteration 1 A*A^-1 deviation from orthogonality is 9.11D-15 for 2573 1829. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3076. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-11 for 2248 2231. E= -1556.37192132305 DIIS: error= 3.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37192132305 IErMin= 1 ErrMin= 3.73D-04 ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-05 BMatP= 9.78D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.02D-03 OVMax= 2.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 1.00D+00 E= -1556.37204855730 Delta-E= -0.000127234253 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37204855730 IErMin= 2 ErrMin= 9.25D-05 ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 9.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.106D+01 Coeff: -0.575D-01 0.106D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=2.66D-04 DE=-1.27D-04 OVMax= 6.36D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 1.08D+00 E= -1556.37205476087 Delta-E= -0.000006203574 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37205476087 IErMin= 3 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 4.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-01 0.503D+00 0.557D+00 Coeff: -0.598D-01 0.503D+00 0.557D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.58D-04 DE=-6.20D-06 OVMax= 2.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.11D+00 7.71D-01 E= -1556.37205730581 Delta-E= -0.000002544942 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37205730581 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-02-0.165D-01 0.182D+00 0.844D+00 Coeff: -0.890D-02-0.165D-01 0.182D+00 0.844D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=5.11D-05 DE=-2.54D-06 OVMax= 1.00D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.09D-07 CP: 1.00D+00 1.12D+00 8.76D-01 9.71D-01 E= -1556.37205751992 Delta-E= -0.000000214109 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37205751992 IErMin= 5 ErrMin= 4.49D-06 ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-02-0.606D-01 0.312D-01 0.401D+00 0.627D+00 Coeff: 0.177D-02-0.606D-01 0.312D-01 0.401D+00 0.627D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=1.94D-05 DE=-2.14D-07 OVMax= 3.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.12D+00 8.95D-01 1.05D+00 8.21D-01 E= -1556.37205755758 Delta-E= -0.000000037661 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37205755758 IErMin= 6 ErrMin= 9.10D-07 ErrMax= 9.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 3.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.177D-01-0.757D-02 0.426D-01 0.186D+00 0.795D+00 Coeff: 0.139D-02-0.177D-01-0.757D-02 0.426D-01 0.186D+00 0.795D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=4.71D-06 DE=-3.77D-08 OVMax= 1.48D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.30D-08 CP: 1.00D+00 1.12D+00 9.02D-01 1.06D+00 8.82D-01 CP: 9.74D-01 E= -1556.37205755953 Delta-E= -0.000000001947 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37205755953 IErMin= 7 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.524D-03-0.475D-02-0.184D-01 0.754D-02 0.241D+00 Coeff-Com: 0.775D+00 Coeff: 0.285D-03-0.524D-03-0.475D-02-0.184D-01 0.754D-02 0.241D+00 Coeff: 0.775D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.87D-06 DE=-1.95D-09 OVMax= 4.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.12D+00 9.02D-01 1.06D+00 8.95D-01 CP: 1.05D+00 9.74D-01 E= -1556.37205755958 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37205755958 IErMin= 8 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-04 0.241D-02-0.134D-02-0.160D-01-0.234D-01 0.748D-02 Coeff-Com: 0.407D+00 0.624D+00 Coeff: -0.533D-04 0.241D-02-0.134D-02-0.160D-01-0.234D-01 0.748D-02 Coeff: 0.407D+00 0.624D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=6.49D-07 DE=-5.14D-11 OVMax= 2.56D-06 Error on total polarization charges = 0.01684 SCF Done: E(RM062X) = -1556.37205756 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0037 KE= 1.550703053491D+03 PE=-8.328481808420D+03 EE= 2.886280197801D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Tue Mar 13 00:21:44 2018, MaxMem= 3087007744 cpu: 14148.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 00:21:44 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.48134243D+02 Leave Link 801 at Tue Mar 13 00:21:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 00:21:44 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 Tue Mar 13 00:21:45 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 00:21:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 00:21:45 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= 61075 NPrTT= 188181 LenC2= 52102 LenP2D= 111217. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 297 Leave Link 701 at Tue Mar 13 00:22:11 2018, MaxMem= 3087007744 cpu: 311.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 00:22:11 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 Tue Mar 13 00:27:57 2018, MaxMem= 3087007744 cpu: 4142.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20513021D+00 1.36617596D+00 4.64796745D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000400528 0.000079135 0.000035693 2 6 -0.000041100 0.000070161 -0.000068228 3 6 -0.000067519 0.000036145 0.000059361 4 6 -0.000156363 0.000105104 -0.000243786 5 6 -0.000001013 0.000026566 0.000014981 6 6 -0.000113707 0.000126825 -0.000283750 7 6 -0.000088987 0.000045970 -0.000120775 8 8 -0.000914585 -0.000220847 -0.000519321 9 14 0.000483203 -0.000461451 0.000247492 10 1 0.000291376 0.000085500 -0.000401842 11 6 0.000011135 0.000099659 -0.000895783 12 6 0.000053532 0.000002647 0.000116971 13 6 -0.000169317 -0.000133130 0.000113034 14 6 0.000035762 0.000199416 0.000093147 15 6 0.000061907 -0.000044240 -0.000068262 16 6 0.000158110 0.000337220 0.000458997 17 6 0.000148741 0.000155800 0.000261959 18 6 0.000204741 0.000442125 0.000447513 19 1 -0.000009736 -0.000009063 -0.000002761 20 1 -0.000041106 -0.000000813 -0.000002290 21 1 0.000038745 0.000025242 -0.000018004 22 1 -0.000011494 0.000006822 0.000004518 23 1 0.000020099 0.000002581 0.000004339 24 1 -0.000007920 0.000002523 0.000011751 25 1 0.000008260 -0.000003840 0.000011611 26 6 -0.000065488 0.000071432 0.000362658 27 6 0.000006637 -0.000066349 0.000346002 28 1 -0.000006362 -0.000022155 0.000001287 29 1 0.000000728 -0.000009225 0.000001087 30 1 0.000024285 0.000000082 -0.000005369 31 1 -0.000062126 -0.000011870 -0.000039577 32 1 -0.000024158 0.000003920 0.000020096 33 1 -0.000011038 -0.000005859 0.000004732 34 1 0.000611257 0.000451963 0.000179894 35 1 -0.000554223 -0.000364929 0.000868471 36 1 -0.000036239 -0.000020176 0.000012590 37 1 0.000012724 -0.000004898 -0.000008470 38 1 0.000016149 -0.000006298 -0.000023237 39 8 0.000172667 -0.000259286 -0.000245964 40 8 0.000011050 -0.000380243 -0.000340475 41 6 0.000288385 -0.000216052 -0.000212286 42 6 0.000138690 -0.000226947 -0.000176631 43 1 0.000018081 0.000014949 0.000010819 44 1 -0.000011983 0.000023753 0.000004702 45 1 0.000002304 0.000034118 -0.000008304 46 1 -0.000023574 0.000018013 -0.000008589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914585 RMS 0.000224742 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 00:27:57 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 36 Step number 1 out of a maximum of 500 Point Number: 36 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.804819 -0.038570 0.328591 2 6 1.798200 1.745244 0.466319 3 6 2.888696 2.488729 0.015845 4 6 0.706885 2.380840 1.050045 5 6 2.885306 3.866583 0.154154 6 6 0.711404 3.762082 1.188689 7 6 1.797585 4.501398 0.743666 8 8 0.460126 -0.595153 0.817576 9 14 -0.953842 -1.068987 -0.253012 10 1 -0.339932 -0.133363 -1.296837 11 6 3.176294 -0.760468 1.265703 12 6 2.348185 -0.604283 -1.309443 13 6 -2.646372 -0.195511 -0.423558 14 6 -3.831157 -0.720591 0.109102 15 6 -2.763095 0.927051 -1.246456 16 6 -5.069872 -0.167251 -0.188397 17 6 -3.995589 1.501209 -1.537475 18 6 -5.155739 0.945975 -1.015896 19 1 -3.769862 -1.586435 0.755035 20 1 -1.865701 1.350957 -1.685956 21 1 -5.971799 -0.604727 0.223457 22 1 -4.052171 2.371961 -2.179746 23 1 -6.120947 1.377889 -1.251259 24 1 1.653536 -1.397079 -1.598622 25 1 2.283083 0.187387 -2.053442 26 6 3.772814 -1.799525 0.305126 27 6 3.762863 -1.160343 -1.085915 28 1 1.798091 5.578382 0.852646 29 1 3.739865 1.997211 -0.443312 30 1 -0.138882 1.797560 1.392167 31 1 4.774399 -2.091297 0.617709 32 1 3.149334 -2.697312 0.300955 33 1 4.498865 -0.353172 -1.121998 34 1 3.899334 0.028730 1.478359 35 1 2.822534 -1.164856 2.211064 36 1 3.729044 4.446244 -0.196554 37 1 -0.136196 4.258572 1.642526 38 1 4.021381 -1.875156 -1.865834 39 8 -0.514759 -2.438097 -1.145331 40 8 -1.496292 -2.059849 1.051132 41 6 -0.789643 -3.657112 -0.483826 42 6 -0.879306 -3.314081 1.001616 43 1 -1.742816 -4.064107 -0.840060 44 1 -0.000886 -4.382219 -0.699658 45 1 -1.463207 -4.052273 1.557960 46 1 0.128565 -3.273405 1.441834 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26193 NET REACTION COORDINATE UP TO THIS POINT = 9.62327 # 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 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 13 00:27:57 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.801508 -0.037421 0.327545 2 6 0 1.795026 1.746296 0.464671 3 6 0 2.887418 2.488719 0.016997 4 6 0 0.702444 2.382997 1.044659 5 6 0 2.884573 3.866582 0.154540 6 6 0 0.707588 3.764289 1.182578 7 6 0 1.795564 4.502499 0.740509 8 8 0 0.453778 -0.594751 0.810566 9 14 0 -0.950999 -1.073035 -0.256570 10 1 0 -0.337283 -0.143380 -1.311308 11 6 0 3.170694 -0.757985 1.270059 12 6 0 2.350115 -0.605065 -1.307768 13 6 0 -2.644014 -0.196261 -0.423006 14 6 0 -3.828804 -0.717210 0.113507 15 6 0 -2.760476 0.926227 -1.246338 16 6 0 -5.066591 -0.158848 -0.178551 17 6 0 -3.991875 1.505486 -1.531872 18 6 0 -5.151890 0.955196 -1.004993 19 1 0 -3.768398 -1.583575 0.758864 20 1 0 -1.863563 1.346770 -1.689935 21 1 0 -5.968356 -0.592652 0.237351 22 1 0 -4.047735 2.376750 -2.173553 23 1 0 -6.116350 1.391636 -1.235173 24 1 0 1.656071 -1.397832 -1.598436 25 1 0 2.287898 0.185913 -2.052711 26 6 0 3.768560 -1.799263 0.313114 27 6 0 3.763843 -1.161452 -1.078668 28 1 0 1.796466 5.579481 0.848941 29 1 0 3.739544 1.996281 -0.439449 30 1 0 -0.144907 1.800600 1.384297 31 1 0 4.768373 -2.093369 0.629132 32 1 0 3.142794 -2.695583 0.308248 33 1 0 4.500349 -0.354559 -1.112562 34 1 0 3.895642 0.030553 1.486875 35 1 0 2.807509 -1.161594 2.215571 36 1 0 3.729643 4.445403 -0.194041 37 1 0 -0.141092 4.261638 1.633403 38 1 0 4.025122 -1.876918 -1.857207 39 8 0 -0.511401 -2.442802 -1.149004 40 8 0 -1.495889 -2.066390 1.045509 41 6 0 -0.783710 -3.662350 -0.488082 42 6 0 -0.876438 -3.319293 0.997182 43 1 0 -1.735177 -4.072214 -0.845564 44 1 0 0.007430 -4.385325 -0.702531 45 1 0 -1.459573 -4.058420 1.552961 46 1 0 0.130746 -3.276467 1.438852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788992 0.000000 3 C 2.767133 1.394606 0.000000 4 C 2.753292 1.391226 2.416895 0.000000 5 C 4.055145 2.403936 1.384713 2.784784 0.000000 6 C 4.047313 2.402126 2.781603 1.388170 2.409686 7 C 4.558668 2.769972 2.402275 2.404102 1.390572 8 O 1.536328 2.720126 4.007511 2.997268 5.122755 9 Si 2.998330 4.001183 5.243508 4.046138 6.267411 10 H 2.696572 3.357338 4.369330 3.607520 5.348725 11 C 1.811688 2.968591 3.491632 4.001104 4.765801 12 C 1.815885 2.996425 3.408108 4.144545 4.734936 13 C 4.511233 4.926111 6.164370 4.472739 6.885167 14 C 5.675240 6.149768 7.442778 5.568711 8.129100 15 C 4.921121 4.934842 5.994674 4.400303 6.517264 16 C 6.887791 7.150181 8.385351 6.421759 8.918298 17 C 6.277045 6.126369 7.119721 5.426341 7.463532 18 C 7.149174 7.144605 8.247826 6.364976 8.625857 19 H 5.796593 6.490476 7.837975 5.983628 8.621569 20 H 4.406695 4.264647 5.175857 3.890522 5.682987 21 H 7.790200 8.111255 9.379134 7.348864 9.912920 22 H 6.804217 6.441704 7.273748 5.737694 7.463010 23 H 8.196144 8.099698 9.156384 7.257850 9.437864 24 H 2.362472 3.763144 4.385330 4.710629 5.682974 25 H 2.439687 3.002487 3.153733 4.115161 4.333047 26 C 2.640755 4.060640 4.387584 5.237130 5.736583 27 C 2.663013 3.835770 3.910544 5.142354 5.251194 28 H 5.641052 3.852399 3.381585 3.384184 2.144806 29 H 2.912080 2.158953 1.084876 3.402368 2.140519 30 H 2.878121 2.147557 3.396765 1.082841 3.867600 31 H 3.622176 4.859101 4.990815 6.061542 6.268569 32 H 2.977456 4.644484 5.198753 5.682392 6.569041 33 H 3.075423 3.770945 3.458566 5.154794 4.694072 34 H 2.394590 2.898493 3.036386 3.990747 4.184793 35 H 2.416701 3.542118 4.262030 4.285611 5.434735 36 H 4.907695 3.385532 2.140676 3.866760 1.081983 37 H 4.894984 3.382519 3.863662 2.141837 3.390834 38 H 3.619579 4.846867 4.885264 6.132528 6.191589 39 O 3.649055 5.046988 6.101757 5.438190 7.282870 40 O 3.937641 5.069918 6.404704 4.962833 7.428487 41 C 4.526446 6.067212 7.181082 6.411254 8.399647 42 C 4.288414 5.751563 6.990020 5.917029 8.154266 43 H 5.492165 6.930663 8.072065 7.154347 9.239414 44 H 4.814981 6.492660 7.487625 7.024664 8.781030 45 H 5.320219 6.743257 8.007531 6.813555 9.145099 46 H 3.810232 5.380242 6.546624 5.701908 7.762485 6 7 8 9 10 6 C 0.000000 7 C 1.387109 0.000000 8 O 4.382241 5.271361 0.000000 9 Si 5.312416 6.294788 1.827822 0.000000 10 H 4.751958 5.508465 2.309083 1.534072 0.000000 11 C 5.150292 5.462975 2.760328 4.406610 4.398534 12 C 5.290650 5.530839 2.843157 3.495907 2.726770 13 C 5.431123 6.568254 3.358096 1.913827 2.472425 14 C 6.465726 7.698833 4.340668 2.923240 3.814459 15 C 5.097225 6.123299 4.108000 2.872438 2.649556 16 C 7.112301 8.346377 5.625197 4.216625 4.863099 17 C 5.878384 6.902193 5.446269 4.185940 4.015402 18 C 6.856381 7.993576 6.092791 4.724547 4.947841 19 H 6.986676 8.246109 4.336729 3.038009 4.258207 20 H 4.550445 5.408780 3.923274 2.956816 2.166434 21 H 8.027741 9.300118 6.447665 5.064445 5.857403 22 H 5.983476 6.866929 6.164284 5.016534 4.567491 23 H 7.618473 8.728068 7.162217 5.806300 5.979940 24 H 5.939794 6.348545 2.809580 2.950069 2.372668 25 H 5.076342 5.165015 3.488809 3.911717 2.747670 26 C 6.409262 6.617219 3.561754 4.808969 4.715787 27 C 6.222287 6.266089 3.853166 4.786794 4.232001 28 H 2.142869 1.082427 6.318656 7.281943 6.478480 29 H 3.866469 3.384152 4.367178 5.608506 4.686023 30 H 2.150236 3.388237 2.534817 3.405879 3.329017 31 H 7.149016 7.235708 4.571051 5.876799 5.799611 32 H 6.958780 7.335820 3.449149 4.439687 4.609516 33 H 6.051249 5.860098 4.486741 5.564721 4.846316 34 H 4.919052 4.996568 3.562980 5.267584 5.077178 35 H 5.453537 5.939848 2.799178 4.499523 4.833772 36 H 3.389957 2.148791 6.094561 7.236400 6.232584 37 H 1.082062 2.146138 4.961395 5.717227 5.302264 38 H 7.215923 7.239891 4.638476 5.288671 4.725858 39 O 6.741676 7.558410 2.861255 1.692910 2.311710 40 O 6.234655 7.353706 2.454001 1.725998 3.254984 41 C 7.756935 8.650252 3.553594 2.605021 3.641448 42 C 7.260899 8.269577 3.037669 2.573544 3.963109 43 H 8.455249 9.407840 4.430241 3.155459 4.196040 44 H 8.394049 9.180044 4.105745 3.476885 4.299247 45 H 8.125795 9.194853 4.026049 3.527828 4.979067 46 H 7.068994 7.985713 2.773211 2.983243 4.195076 11 12 13 14 15 11 C 0.000000 12 C 2.709600 0.000000 13 C 6.082173 5.088344 0.000000 14 C 7.094523 6.341265 1.401058 0.000000 15 C 6.659400 5.335426 1.396932 2.385664 0.000000 16 C 8.385124 7.515435 2.435167 1.388950 2.763281 17 C 8.017264 6.687712 2.437675 2.770243 1.390473 18 C 8.796377 7.668517 2.820284 2.408016 2.403736 19 H 7.006706 6.531819 2.141424 1.081999 3.366876 20 H 6.207681 4.659484 2.143632 3.372623 1.085397 21 H 9.198699 8.460763 3.412396 2.146750 3.846924 22 H 8.590154 7.111490 3.413976 3.853721 2.149600 23 H 9.856279 8.699029 3.903607 3.391023 3.388011 24 H 3.306320 1.093007 4.616941 5.786005 5.003111 25 H 3.565259 1.088328 5.208239 6.551503 5.165694 26 C 1.535399 2.462794 6.650759 7.676629 7.244895 27 C 2.455836 1.536451 6.513227 7.698502 6.852245 28 H 6.498408 6.573167 7.395600 8.475426 6.841688 29 H 3.291199 3.074329 6.749617 8.059076 6.636743 30 H 4.189584 4.388573 3.674144 4.639545 3.811296 31 H 2.178673 3.437238 7.723309 8.721877 8.325799 32 H 2.163364 2.758643 6.345746 7.249487 7.098088 33 H 2.758191 2.173560 7.179308 8.426716 7.374136 34 H 1.092863 3.256179 6.816611 7.881140 7.250972 35 H 1.090320 3.596228 6.132948 6.975443 6.880863 36 H 5.434267 5.352636 7.888027 9.158455 7.457451 37 H 6.024663 6.208172 5.510563 6.379518 5.126310 38 H 3.429556 2.173739 7.025590 8.180024 7.367165 39 O 4.716810 3.404520 3.181519 3.946741 4.051935 40 O 4.851736 4.739739 2.640475 2.851562 3.975865 41 C 5.211882 4.454182 3.934303 4.278827 5.053474 42 C 4.797295 4.805255 3.859351 4.033383 5.158239 43 H 6.287093 5.378137 4.003442 4.069292 5.118229 44 H 5.201437 4.488301 4.965536 5.370072 6.014118 45 H 5.693178 5.884144 4.497067 4.341539 5.863031 46 H 3.951269 4.427856 4.544610 4.897384 5.764725 16 17 18 19 20 16 C 0.000000 17 C 2.399271 0.000000 18 C 1.389740 1.387823 0.000000 19 H 2.143338 3.852235 3.386828 0.000000 20 H 3.848448 2.140067 3.381651 4.267544 0.000000 21 H 1.083670 3.382131 2.146130 2.468546 4.932050 22 H 3.383394 1.083501 2.146044 4.935714 2.462794 23 H 2.149987 2.148111 1.083349 4.282632 4.277267 24 H 6.981786 6.350826 7.227534 5.917451 4.464195 25 H 7.597358 6.438020 7.552480 6.907588 4.325948 26 C 8.999589 8.634217 9.428620 7.553209 6.755038 27 C 8.932636 8.213959 9.163838 7.764623 6.191327 28 H 9.004761 7.467972 8.549896 9.071119 6.144717 29 H 9.069767 7.823626 8.970022 8.403602 5.777577 30 H 5.523125 4.836352 5.611888 4.997349 3.551147 31 H 10.055906 9.714095 10.505985 8.552964 7.822736 32 H 8.606161 8.481658 9.157214 7.014570 6.737727 33 H 9.614417 8.703646 9.741290 8.566498 6.612658 34 H 9.117628 8.573284 9.429857 7.865935 6.707682 35 H 8.290885 8.209036 8.843351 6.748527 6.585118 36 H 9.928399 8.369872 9.577098 9.668363 6.566824 37 H 6.861809 5.695953 6.557575 6.934601 4.744253 38 H 9.403664 8.707396 9.641819 8.226107 6.715412 39 O 5.187291 5.277241 5.753371 3.871210 4.059779 40 O 4.229297 5.062720 5.167290 2.340849 4.389476 41 C 5.541968 6.171576 6.377298 3.845068 5.263251 42 C 5.378489 6.275393 6.368630 3.381264 5.474226 43 H 5.182438 6.055942 6.080641 3.591866 5.485875 44 H 6.624451 7.168256 7.431771 4.923652 6.110032 45 H 5.587072 6.847320 6.731469 3.476509 6.316301 46 H 6.272787 6.977699 7.196221 4.304834 5.927976 21 22 23 24 25 21 H 0.000000 22 H 4.280022 0.000000 23 H 2.475405 2.475918 0.000000 24 H 7.883548 6.863792 8.265810 0.000000 25 H 8.603272 6.704821 8.529567 1.764602 0.000000 26 C 9.811687 9.204188 10.501927 2.877113 3.424969 27 C 9.837233 8.645137 10.205928 2.183744 2.223188 28 H 9.937894 7.317626 9.192074 7.395422 6.144238 29 H 10.069954 7.987090 9.906433 4.147785 2.826185 30 H 6.399664 5.312468 6.533529 4.729713 4.509854 31 H 10.848180 10.274277 11.580073 3.890020 4.305829 32 H 9.350957 9.142844 10.238127 2.744075 3.822040 33 H 10.558065 9.036343 10.760042 3.068290 2.463925 34 H 9.962337 9.055419 10.464324 4.071254 3.890713 35 H 9.014037 8.875734 9.902619 3.991023 4.505996 36 H 10.937060 8.287666 10.361130 6.357313 4.865854 37 H 7.711686 5.771272 7.222835 6.760487 6.008241 38 H 10.291070 9.130432 10.673322 2.430820 2.703967 39 O 5.926500 6.064936 6.791597 2.447833 3.944985 40 O 4.777864 6.051097 6.205490 4.168005 5.384133 41 C 6.068761 7.068621 7.384983 3.509054 5.166427 42 C 5.825766 7.249523 7.391409 4.104003 5.621507 43 H 5.585684 6.978582 7.014280 4.384027 5.981135 44 H 7.139871 8.020843 8.435500 3.527857 5.283913 45 H 5.837080 7.873811 7.691707 5.168875 6.712583 46 H 6.770932 7.903672 8.244259 3.883427 5.369581 26 27 28 29 30 26 C 0.000000 27 C 1.530974 0.000000 28 H 7.656509 7.281925 0.000000 29 H 3.869542 3.221874 4.274906 0.000000 30 H 5.424175 5.488012 4.281994 4.295731 0.000000 31 H 1.089032 2.189550 8.231232 4.350356 6.314554 32 H 1.093158 2.159350 8.401287 4.788397 5.672964 33 H 2.157600 1.093007 6.809648 2.560929 5.697141 34 H 2.177635 2.832006 5.966917 2.756661 4.412440 35 H 2.224766 3.430246 6.952120 4.229657 4.264079 36 H 6.265348 5.676316 2.472067 2.461406 4.949573 37 H 7.332331 7.212056 2.471077 4.948524 2.473616 38 H 2.186812 1.089166 8.239419 4.134401 6.435886 39 O 4.568369 4.463688 8.583418 6.187040 4.955643 40 O 5.321859 5.744199 8.326919 6.791182 4.110175 41 C 4.983590 5.223363 9.687950 7.244467 5.810138 42 C 4.935023 5.522467 9.292716 7.185161 5.186357 43 H 6.066297 6.226242 10.416288 8.183161 6.480060 44 H 4.676040 4.964421 10.242317 7.397485 6.530216 45 H 5.828755 6.527018 10.197380 8.225565 6.007072 46 H 4.084496 4.900060 9.030528 6.659828 5.084838 31 32 33 34 35 31 H 0.000000 32 H 1.762990 0.000000 33 H 2.475640 3.056476 0.000000 34 H 2.451209 3.063945 2.696490 0.000000 35 H 2.688862 2.470509 3.820142 1.770945 0.000000 36 H 6.671740 7.182643 4.947455 4.726938 6.172113 37 H 8.093054 7.806591 7.098773 5.849682 6.200372 38 H 2.604065 2.477481 1.760089 3.852025 4.310660 39 O 5.582103 3.942159 5.429523 5.699769 4.896633 40 O 6.278143 4.738862 6.598674 5.801774 4.550487 41 C 5.876690 4.121433 6.265200 6.279675 5.143965 42 C 5.788112 4.125272 6.492342 5.850984 4.439775 43 H 6.956056 5.198172 7.264572 7.347046 6.203083 44 H 5.449125 3.702352 6.049919 6.277872 5.171866 45 H 6.595620 4.958671 7.506281 6.738130 5.199869 46 H 4.854168 3.269270 5.843003 5.011300 3.498720 36 37 38 39 40 36 H 0.000000 37 H 4.284380 0.000000 38 H 6.544095 8.198998 0.000000 39 O 8.145292 7.268317 4.626209 0.000000 40 O 8.440742 6.498079 6.240450 2.434500 0.000000 41 C 9.283990 8.228198 5.309155 1.413600 2.325122 42 C 9.106344 7.643038 5.852629 2.346827 1.398507 43 H 10.140933 8.839653 6.246901 2.060263 2.767082 44 H 9.596624 8.958159 4.875164 2.059591 3.270026 45 H 10.114098 8.424264 6.816896 3.287835 2.055969 46 H 8.674427 7.545514 5.290454 2.793626 2.065175 41 42 43 44 45 41 C 0.000000 42 C 1.527185 0.000000 43 H 1.095934 2.167956 0.000000 44 H 1.092969 2.192412 1.776281 0.000000 45 H 2.186211 1.093273 2.414346 2.710389 0.000000 46 H 2.167536 1.100603 3.055067 2.414600 1.775834 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2945069 0.1827471 0.1261574 Leave Link 202 at Tue Mar 13 00:27:58 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2335.4246289186 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035763754 Hartrees. Nuclear repulsion after empirical dispersion term = 2335.4210525432 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 241 GePol: Fraction of low-weight points (<1% of avg) = 6.49% GePol: Cavity surface area = 400.892 Ang**2 GePol: Cavity volume = 505.216 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085085891 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2335.4125439541 Hartrees. Leave Link 301 at Tue Mar 13 00:27:58 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= 61075 NPrTT= 188181 LenC2= 52105 LenP2D= 111229. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 00:28:02 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 00:28:02 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000065 0.000013 0.000214 Rot= 1.000000 -0.000011 0.000026 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= -1555.75112749057 Leave Link 401 at Tue Mar 13 00:28:12 2018, MaxMem= 3087007744 cpu: 116.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2320. Iteration 1 A*A^-1 deviation from orthogonality is 7.82D-15 for 2226 618. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-09 for 2971 2941. Iteration 2 A*A^-1 deviation from unit magnitude is 9.55D-15 for 63. Iteration 2 A*A^-1 deviation from orthogonality is 1.12D-14 for 2097 4. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 579. Iteration 2 A^-1*A deviation from orthogonality is 7.70D-16 for 1922 64. E= -1556.37202880669 DIIS: error= 3.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37202880669 IErMin= 1 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-05 BMatP= 9.78D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=1.01D-03 OVMax= 2.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 E= -1556.37215868876 Delta-E= -0.000129882066 Rises=F Damp=F DIIS: error= 8.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37215868876 IErMin= 2 ErrMin= 8.73D-05 ErrMax= 8.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 9.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.104D+01 Coeff: -0.395D-01 0.104D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=3.66D-04 DE=-1.30D-04 OVMax= 7.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 1.11D+00 E= -1556.37216397492 Delta-E= -0.000005286161 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37216397492 IErMin= 3 ErrMin= 5.87D-05 ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-06 BMatP= 5.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-01 0.552D+00 0.514D+00 Coeff: -0.661D-01 0.552D+00 0.514D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=2.59D-04 DE=-5.29D-06 OVMax= 2.98D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.13D+00 6.85D-01 E= -1556.37216786099 Delta-E= -0.000003886078 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37216786099 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 5.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02-0.128D-01 0.130D+00 0.892D+00 Coeff: -0.941D-02-0.128D-01 0.130D+00 0.892D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=8.23D-05 DE=-3.89D-06 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 1.00D+00 1.14D+00 7.89D-01 1.08D+00 E= -1556.37216806019 Delta-E= -0.000000199196 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37216806019 IErMin= 5 ErrMin= 3.82D-06 ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.499D-01 0.103D-01 0.351D+00 0.687D+00 Coeff: 0.134D-02-0.499D-01 0.103D-01 0.351D+00 0.687D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.87D-05 DE=-1.99D-07 OVMax= 3.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.14D+00 8.04D-01 1.14D+00 9.13D-01 E= -1556.37216808619 Delta-E= -0.000000025996 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37216808619 IErMin= 6 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.177D-01-0.975D-02 0.408D-01 0.260D+00 0.725D+00 Coeff: 0.141D-02-0.177D-01-0.975D-02 0.408D-01 0.260D+00 0.725D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=9.02D-06 DE=-2.60D-08 OVMax= 1.45D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.44D-08 CP: 1.00D+00 1.15D+00 8.10D-01 1.15D+00 9.83D-01 CP: 9.62D-01 E= -1556.37216808844 Delta-E= -0.000000002253 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37216808844 IErMin= 7 ErrMin= 6.18D-07 ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.201D-02-0.467D-02-0.160D-01 0.367D-01 0.268D+00 Coeff-Com: 0.717D+00 Coeff: 0.390D-03-0.201D-02-0.467D-02-0.160D-01 0.367D-01 0.268D+00 Coeff: 0.717D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=2.67D-06 DE=-2.25D-09 OVMax= 5.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.15D+00 8.10D-01 1.16D+00 1.00D+00 CP: 1.04D+00 9.43D-01 E= -1556.37216808889 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37216808889 IErMin= 8 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-04 0.195D-02-0.760D-03-0.151D-01-0.235D-01 0.187D-01 Coeff-Com: 0.352D+00 0.667D+00 Coeff: -0.305D-04 0.195D-02-0.760D-03-0.151D-01-0.235D-01 0.187D-01 Coeff: 0.352D+00 0.667D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.25D-06 DE=-4.52D-10 OVMax= 2.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.52D-09 CP: 1.00D+00 1.15D+00 8.11D-01 1.16D+00 1.01D+00 CP: 1.06D+00 1.03D+00 9.02D-01 E= -1556.37216808888 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37216808889 IErMin= 9 ErrMin= 2.71D-08 ErrMax= 2.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-04 0.711D-03 0.692D-04-0.352D-02-0.907D-02-0.103D-01 Coeff-Com: 0.621D-01 0.198D+00 0.762D+00 Coeff: -0.311D-04 0.711D-03 0.692D-04-0.352D-02-0.907D-02-0.103D-01 Coeff: 0.621D-01 0.198D+00 0.762D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.69D-09 MaxDP=3.40D-07 DE= 1.41D-11 OVMax= 3.62D-07 Error on total polarization charges = 0.01686 SCF Done: E(RM062X) = -1556.37216809 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0037 KE= 1.550693957747D+03 PE=-8.329028275877D+03 EE= 2.886549606087D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Tue Mar 13 00:50:14 2018, MaxMem= 3087007744 cpu: 15773.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 00:50:14 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.50841040D+02 Leave Link 801 at Tue Mar 13 00:50:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 00:50:14 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 Tue Mar 13 00:50:15 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 00:50:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 00:50:15 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= 61075 NPrTT= 188181 LenC2= 52105 LenP2D= 111229. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 294 Leave Link 701 at Tue Mar 13 00:50:41 2018, MaxMem= 3087007744 cpu: 310.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 00:50:41 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 Tue Mar 13 00:56:27 2018, MaxMem= 3087007744 cpu: 4147.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.22907909D+00 1.38416841D+00 4.88128401D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000321906 0.000166942 -0.000169798 2 6 -0.000214284 0.000049864 -0.000075271 3 6 -0.000031124 -0.000037158 0.000042149 4 6 -0.000194007 0.000065813 -0.000242442 5 6 -0.000040314 0.000016353 0.000034778 6 6 -0.000179196 0.000108231 -0.000254729 7 6 -0.000042752 0.000052514 -0.000144127 8 8 0.000465449 0.000381890 0.000137222 9 14 -0.000410541 -0.000534475 -0.001186550 10 1 -0.000241249 -0.000068017 0.000340470 11 6 -0.000597519 -0.000057715 0.001049837 12 6 0.000142517 -0.000057911 0.000075304 13 6 0.000279501 -0.000008945 -0.000169959 14 6 0.000118358 0.000116341 0.000245378 15 6 0.000121143 -0.000001736 0.000033369 16 6 0.000155914 0.000376259 0.000448861 17 6 0.000188791 0.000172837 0.000250790 18 6 0.000180306 0.000401815 0.000484266 19 1 0.000000622 0.000006115 0.000003402 20 1 -0.000002237 -0.000006740 0.000008846 21 1 0.000006608 -0.000025167 -0.000012835 22 1 0.000004439 -0.000017910 -0.000009510 23 1 0.000035438 -0.000030532 -0.000006764 24 1 0.000009757 -0.000001624 -0.000005876 25 1 -0.000001637 -0.000000611 -0.000004107 26 6 -0.000208719 -0.000058268 0.000321869 27 6 0.000086243 -0.000071593 0.000321199 28 1 0.000002218 0.000015524 -0.000001353 29 1 -0.000008377 0.000005764 0.000007201 30 1 -0.000001758 -0.000002423 0.000004945 31 1 -0.000058111 0.000059005 -0.000025754 32 1 0.000048108 0.000019326 -0.000036760 33 1 -0.000037297 -0.000026271 -0.000011082 34 1 -0.000322445 -0.000223991 -0.000066007 35 1 0.000430294 0.000256057 -0.000642990 36 1 0.000016000 0.000010877 -0.000006555 37 1 0.000006701 -0.000004997 0.000004621 38 1 -0.000019932 0.000020004 0.000042503 39 8 0.000238416 -0.000287600 -0.000177510 40 8 0.000045452 -0.000340592 -0.000318136 41 6 0.000260561 -0.000235486 -0.000140658 42 6 0.000103332 -0.000194287 -0.000184190 43 1 0.000002981 0.000009483 0.000006939 44 1 -0.000015834 0.000013426 0.000004449 45 1 -0.000004797 -0.000017376 0.000013275 46 1 0.000004885 -0.000013018 0.000011290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186550 RMS 0.000228934 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 00:56:27 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 37 Step number 1 out of a maximum of 500 Point Number: 37 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.801508 -0.037421 0.327545 2 6 1.795026 1.746296 0.464671 3 6 2.887418 2.488719 0.016997 4 6 0.702444 2.382997 1.044659 5 6 2.884573 3.866582 0.154540 6 6 0.707588 3.764289 1.182578 7 6 1.795564 4.502499 0.740509 8 8 0.453778 -0.594751 0.810566 9 14 -0.950999 -1.073035 -0.256570 10 1 -0.337283 -0.143380 -1.311308 11 6 3.170694 -0.757985 1.270059 12 6 2.350115 -0.605065 -1.307768 13 6 -2.644014 -0.196261 -0.423006 14 6 -3.828804 -0.717210 0.113507 15 6 -2.760476 0.926227 -1.246338 16 6 -5.066591 -0.158848 -0.178551 17 6 -3.991875 1.505486 -1.531872 18 6 -5.151890 0.955196 -1.004993 19 1 -3.768398 -1.583575 0.758864 20 1 -1.863563 1.346770 -1.689935 21 1 -5.968356 -0.592652 0.237351 22 1 -4.047735 2.376750 -2.173553 23 1 -6.116350 1.391636 -1.235173 24 1 1.656071 -1.397832 -1.598436 25 1 2.287898 0.185913 -2.052711 26 6 3.768560 -1.799263 0.313114 27 6 3.763843 -1.161452 -1.078668 28 1 1.796466 5.579481 0.848941 29 1 3.739544 1.996281 -0.439449 30 1 -0.144907 1.800600 1.384297 31 1 4.768373 -2.093369 0.629132 32 1 3.142794 -2.695583 0.308248 33 1 4.500349 -0.354559 -1.112562 34 1 3.895642 0.030553 1.486875 35 1 2.807509 -1.161594 2.215571 36 1 3.729643 4.445403 -0.194041 37 1 -0.141092 4.261638 1.633403 38 1 4.025122 -1.876918 -1.857207 39 8 -0.511401 -2.442802 -1.149004 40 8 -1.495889 -2.066390 1.045509 41 6 -0.783710 -3.662350 -0.488082 42 6 -0.876438 -3.319293 0.997182 43 1 -1.735177 -4.072214 -0.845564 44 1 0.007430 -4.385325 -0.702531 45 1 -1.459573 -4.058420 1.552961 46 1 0.130746 -3.276467 1.438852 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26354 NET REACTION COORDINATE UP TO THIS POINT = 9.88682 # 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 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 13 00:56:28 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.798952 -0.036218 0.327730 2 6 0 1.792025 1.747702 0.462300 3 6 0 2.886206 2.489198 0.017494 4 6 0 0.698085 2.385260 1.038832 5 6 0 2.883974 3.867132 0.154556 6 6 0 0.703821 3.766643 1.176249 7 6 0 1.793708 4.503974 0.737167 8 8 0 0.451441 -0.592385 0.810019 9 14 0 -0.952497 -1.078594 -0.263315 10 1 0 -0.339460 -0.148149 -1.313717 11 6 0 3.164282 -0.756930 1.275347 12 6 0 2.351770 -0.605789 -1.305603 13 6 0 -2.642214 -0.198057 -0.424888 14 6 0 -3.826410 -0.714072 0.117962 15 6 0 -2.757472 0.925833 -1.246244 16 6 0 -5.063194 -0.150254 -0.167725 17 6 0 -3.987828 1.510242 -1.525631 18 6 0 -5.147572 0.964327 -0.993545 19 1 0 -3.766300 -1.581044 0.762472 20 1 0 -1.860700 1.342989 -1.693396 21 1 0 -5.964855 -0.581140 0.251305 22 1 0 -4.043249 2.381578 -2.167251 23 1 0 -6.111330 1.403948 -1.220179 24 1 0 1.658317 -1.398609 -1.597449 25 1 0 2.292015 0.184422 -2.051622 26 6 0 3.765223 -1.798674 0.320477 27 6 0 3.764462 -1.162661 -1.071852 28 1 0 1.795129 5.580998 0.845438 29 1 0 3.739367 1.995976 -0.436193 30 1 0 -0.150294 1.803357 1.376615 31 1 0 4.764343 -2.091110 0.639020 32 1 0 3.140731 -2.695663 0.314204 33 1 0 4.501201 -0.356254 -1.105251 34 1 0 3.888291 0.031467 1.492876 35 1 0 2.801897 -1.159766 2.219274 36 1 0 3.730519 4.445253 -0.191761 37 1 0 -0.145583 4.264691 1.624900 38 1 0 4.027276 -1.879413 -1.848554 39 8 0 -0.507168 -2.447998 -1.153343 40 8 0 -1.495434 -2.072553 1.038838 41 6 0 -0.777817 -3.667942 -0.492215 42 6 0 -0.873423 -3.324208 0.992599 43 1 0 -1.728031 -4.079748 -0.850722 44 1 0 0.015084 -4.389241 -0.705428 45 1 0 -1.455972 -4.064160 1.547988 46 1 0 0.132935 -3.279125 1.436007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789002 0.000000 3 C 2.766965 1.394597 0.000000 4 C 2.753385 1.391249 2.416983 0.000000 5 C 4.055047 2.403964 1.384736 2.784960 0.000000 6 C 4.047351 2.402090 2.781615 1.388214 2.409777 7 C 4.558619 2.769943 2.402249 2.404234 1.390569 8 O 1.535484 2.719206 4.006536 2.996590 5.121928 9 Si 3.001058 4.005854 5.248203 4.051949 6.273224 10 H 2.698088 3.360315 4.374087 3.609591 5.354329 11 C 1.811499 2.969397 3.492401 4.001427 4.766204 12 C 1.815983 2.996284 3.408101 4.144565 4.735223 13 C 4.507392 4.922962 6.162830 4.469183 6.884786 14 C 5.669936 6.143754 7.438430 5.561017 8.125148 15 C 4.915682 4.928744 5.991013 4.392309 6.514553 16 C 6.880953 7.140952 8.378184 6.409130 8.910709 17 C 6.270032 6.116777 7.112800 5.412939 7.456515 18 C 7.141501 7.133804 8.239479 6.349906 8.616852 19 H 5.792022 6.485803 7.834392 5.978183 8.618488 20 H 4.402296 4.260659 5.174365 3.885715 5.683147 21 H 7.783281 8.101679 9.371388 7.335836 9.904456 22 H 6.797203 6.431699 7.266501 5.723568 7.455473 23 H 8.187958 8.087764 9.146872 7.241149 9.427231 24 H 2.362667 3.762940 4.385293 4.710592 5.683290 25 H 2.439900 3.002273 3.153776 4.115242 4.333589 26 C 2.640555 4.060839 4.387518 5.237239 5.736331 27 C 2.662880 3.835928 3.910765 5.142508 5.251491 28 H 5.641024 3.852397 3.381593 3.384324 2.144817 29 H 2.911804 2.158951 1.084889 3.402446 2.140539 30 H 2.878151 2.147481 3.396751 1.082800 3.867736 31 H 3.621191 4.858228 4.989280 6.060708 6.266669 32 H 2.978792 4.645905 5.199577 5.683958 6.569756 33 H 3.075387 3.771403 3.459098 5.155257 4.694627 34 H 2.393216 2.898599 3.036670 3.990477 4.184744 35 H 2.417892 3.544033 4.262614 4.287968 5.435026 36 H 4.907587 3.385607 2.140749 3.866987 1.082034 37 H 4.895068 3.382484 3.863661 2.141849 3.390897 38 H 3.619255 4.846892 4.885585 6.132532 6.192122 39 O 3.650815 5.049801 6.104240 5.442302 7.286379 40 O 3.937679 5.072883 6.407144 4.968262 7.432432 41 C 4.527855 6.069958 7.182983 6.415890 8.402641 42 C 4.288883 5.754138 6.991518 5.921976 8.156944 43 H 5.493495 6.933542 8.074406 7.159104 9.243056 44 H 4.816473 6.494858 7.488584 7.028712 8.782813 45 H 5.320515 6.745809 8.008959 6.818666 9.147797 46 H 3.810556 5.382348 6.547230 5.706346 7.763976 6 7 8 9 10 6 C 0.000000 7 C 1.387192 0.000000 8 O 4.381660 5.270660 0.000000 9 Si 5.319028 6.301402 1.832890 0.000000 10 H 4.755414 5.513508 2.309356 1.531302 0.000000 11 C 5.150379 5.463078 2.757374 4.406678 4.398872 12 C 5.290888 5.531186 2.843816 3.496868 2.729875 13 C 5.429405 6.567866 3.354279 1.912223 2.468843 14 C 6.459085 7.693968 4.335176 2.921921 3.811665 15 C 5.091093 6.119661 4.102477 2.870855 2.646653 16 C 7.099775 8.336532 5.618065 4.215303 4.860758 17 C 5.865413 6.892665 5.439063 4.184345 4.013198 18 C 6.841036 7.981593 6.084828 4.722860 4.945508 19 H 6.982188 8.242680 4.332326 3.036805 4.255230 20 H 4.548157 5.408711 3.919024 2.955339 2.163751 21 H 8.014360 9.289227 6.440585 5.063203 5.855070 22 H 5.969260 6.856404 6.157176 5.015028 4.565751 23 H 7.600756 8.713839 7.153811 5.804495 5.977645 24 H 5.940058 6.348955 2.811129 2.949351 2.373871 25 H 5.076793 5.165674 3.490005 3.914091 2.753138 26 C 6.409157 6.616938 3.560329 4.807932 4.716274 27 C 6.222501 6.266352 3.852631 4.786491 4.234372 28 H 2.142959 1.082454 6.318022 7.288960 6.483945 29 H 3.866494 3.384141 4.366133 5.612170 4.690858 30 H 2.150384 3.388417 2.534304 3.411531 3.328971 31 H 7.147708 7.233908 4.569085 5.875513 5.799748 32 H 6.960104 7.336766 3.449912 4.438801 4.609955 33 H 6.051745 5.860617 4.486042 5.565379 4.849614 34 H 4.918601 4.996167 3.559132 5.267795 5.077706 35 H 5.455212 5.940626 2.798672 4.501701 4.834616 36 H 3.390113 2.148858 6.093744 7.242144 6.238819 37 H 1.082047 2.146200 4.961014 5.724261 5.305301 38 H 7.216144 7.240332 4.638001 5.287006 4.727759 39 O 6.746500 7.562934 2.866535 1.692848 2.311526 40 O 6.241140 7.359359 2.456335 1.725787 3.251788 41 C 7.762222 8.654729 3.558924 2.605309 3.640875 42 C 7.266471 8.274011 3.041621 2.574171 3.961258 43 H 8.460991 9.412986 4.435071 3.154905 4.195231 44 H 8.398424 9.183346 4.111339 3.477364 4.299137 45 H 8.131689 9.199498 4.029397 3.528160 4.977057 46 H 7.073629 7.988940 2.777027 2.984660 4.193703 11 12 13 14 15 11 C 0.000000 12 C 2.710040 0.000000 13 C 6.076062 5.087414 0.000000 14 C 7.085982 6.340991 1.401170 0.000000 15 C 6.652614 5.334205 1.396796 2.385996 0.000000 16 C 8.375074 7.515582 2.435069 1.388936 2.763607 17 C 8.008634 6.687040 2.437334 2.770384 1.390456 18 C 8.786211 7.668296 2.819809 2.407891 2.403730 19 H 6.998226 6.531373 2.141506 1.081964 3.367062 20 H 6.202704 4.657577 2.143525 3.372912 1.085432 21 H 9.188073 8.461135 3.412320 2.146718 3.847197 22 H 8.581969 7.110771 3.413684 3.853863 2.149574 23 H 9.845507 8.698874 3.903034 3.390795 3.387867 24 H 3.306453 1.092984 4.616361 5.787353 5.002555 25 H 3.565910 1.088370 5.209527 6.553588 5.166783 26 C 1.535623 2.462713 6.646262 7.671392 7.240380 27 C 2.456456 1.536373 6.511107 7.696637 6.850389 28 H 6.498364 6.573672 7.396027 8.471058 6.838996 29 H 3.292201 3.074164 6.748221 8.055584 6.634026 30 H 4.189480 4.388462 3.668888 4.629847 3.800897 31 H 2.178335 3.436312 7.718331 8.716006 8.320688 32 H 2.164032 2.759312 6.342456 7.246120 7.095000 33 H 2.759554 2.173122 7.177485 8.424570 7.372377 34 H 1.092281 3.255530 6.810139 7.871647 7.243537 35 H 1.088392 3.596423 6.128199 6.967683 6.875036 36 H 5.434680 5.353002 7.888372 9.155421 7.456023 37 H 6.024456 6.208559 5.509167 6.372396 5.119903 38 H 3.429793 2.173530 7.023951 8.179583 7.366477 39 O 4.715696 3.404474 3.186111 3.954754 4.056505 40 O 4.847655 4.738014 2.640329 2.850777 3.975507 41 C 5.209454 4.453391 3.939621 4.288541 5.058692 42 C 4.793112 4.803478 3.861440 4.037070 5.159933 43 H 6.284585 5.377739 4.010560 4.082807 5.125624 44 H 5.199481 4.487184 4.970509 5.379769 6.019099 45 H 5.688484 5.882364 4.499574 4.345922 5.865293 46 H 3.946687 4.425649 4.545037 4.898280 5.764598 16 17 18 19 20 16 C 0.000000 17 C 2.399493 0.000000 18 C 1.389744 1.387856 0.000000 19 H 2.143445 3.852342 3.386800 0.000000 20 H 3.848820 2.140278 3.381819 4.267618 0.000000 21 H 1.083624 3.382309 2.146175 2.468753 4.932364 22 H 3.383573 1.083500 2.146093 4.935823 2.463072 23 H 2.149835 2.147990 1.083264 4.282551 4.277325 24 H 6.984355 6.351813 7.229681 5.918529 4.461955 25 H 7.600012 6.439790 7.554815 6.909355 4.326159 26 C 8.994252 8.629417 9.423308 7.547620 6.751055 27 C 8.931400 8.212693 9.162671 7.762227 6.189268 28 H 8.995017 7.458928 8.537951 9.068143 6.145851 29 H 9.064406 7.818718 8.963963 8.400412 5.776478 30 H 5.508009 4.820333 5.594141 4.990675 3.544346 31 H 10.049788 9.708550 10.499857 8.546770 7.818209 32 H 8.603240 8.478855 9.154326 7.010734 6.734648 33 H 9.612441 8.701961 9.739364 8.563882 6.611136 34 H 9.106025 8.563375 9.418032 7.856618 6.702485 35 H 8.281094 8.200830 8.833347 6.740991 6.581229 36 H 9.922129 8.364591 9.569755 9.665874 6.568157 37 H 6.847491 5.681168 6.539766 6.930079 4.742262 38 H 9.404883 8.708383 9.643429 8.224738 6.713882 39 O 5.196965 5.284057 5.762191 3.878647 4.061439 40 O 4.228467 5.062109 5.166365 2.339827 4.389129 41 C 5.553727 6.179459 6.387801 3.854922 5.265445 42 C 5.382798 6.277970 6.372178 3.385310 5.474670 43 H 5.199107 6.067139 6.095600 3.605614 5.489424 44 H 6.636795 7.176346 7.442897 4.933515 6.111719 45 H 5.592350 6.850648 6.735946 3.481453 6.317249 46 H 6.273878 6.977823 7.196760 4.305945 5.927198 21 22 23 24 25 21 H 0.000000 22 H 4.280149 0.000000 23 H 2.475336 2.475817 0.000000 24 H 7.886627 6.864571 8.268257 0.000000 25 H 8.606129 6.706447 8.531985 1.764605 0.000000 26 C 9.806201 9.199757 10.496510 2.877072 3.424889 27 C 9.836082 8.644181 10.204937 2.183522 2.223214 28 H 9.926846 7.307478 9.177506 7.396034 6.145152 29 H 10.064100 7.982127 9.899564 4.147588 2.825981 30 H 6.384455 5.296076 6.514355 4.729557 4.509838 31 H 10.841864 10.269068 11.573777 3.889568 4.304649 32 H 9.348093 9.140325 10.235320 2.744871 3.822609 33 H 10.556000 9.034997 10.758129 3.067694 2.463422 34 H 9.949938 9.045931 10.451640 4.070381 3.890367 35 H 9.003535 8.867848 9.891819 3.991515 4.506370 36 H 10.929831 8.282076 10.352255 6.357728 4.866525 37 H 7.696282 5.754852 7.201976 6.760958 6.008935 38 H 10.292599 9.131866 10.675517 2.430266 2.704030 39 O 5.936711 6.070970 6.800631 2.446993 3.946133 40 O 4.777054 6.050590 6.204491 4.165376 5.384205 41 C 6.081656 7.075697 7.395970 3.508014 5.166849 42 C 5.830662 7.251789 7.395101 4.101949 5.621189 43 H 5.604051 6.988720 7.029987 4.383317 5.982147 44 H 7.153785 8.028137 8.447423 3.527010 5.283469 45 H 5.843187 7.876835 7.696448 5.166985 6.712306 46 H 6.772421 7.903640 8.244837 3.881364 5.368551 26 27 28 29 30 26 C 0.000000 27 C 1.530716 0.000000 28 H 7.656136 7.282253 0.000000 29 H 3.869443 3.222062 4.274930 0.000000 30 H 5.424144 5.487947 4.282218 4.295677 0.000000 31 H 1.088682 2.188347 8.229221 4.348670 6.313840 32 H 1.092986 2.158770 8.402141 4.788835 5.674570 33 H 2.157531 1.092791 6.810211 2.561448 5.697366 34 H 2.176944 2.831802 5.966389 2.757314 4.411720 35 H 2.222978 3.429001 6.952619 4.229547 4.266803 36 H 6.265000 5.676655 2.472131 2.461460 4.949760 37 H 7.332143 7.212286 2.471151 4.948536 2.473830 38 H 2.186294 1.089069 8.240013 4.134767 6.435573 39 O 4.565862 4.461564 8.588392 6.188398 4.960047 40 O 5.316538 5.740159 8.333190 6.792039 4.116574 41 C 4.979342 5.219646 9.692898 7.244865 5.815619 42 C 4.929101 5.517628 9.297608 7.184959 5.192524 43 H 6.062248 6.223004 10.422074 8.184052 6.485461 44 H 4.671944 4.960133 10.245946 7.396876 6.535329 45 H 5.822378 6.521901 10.202563 8.225191 6.013478 46 H 4.077948 4.894564 9.034015 6.658692 5.090714 31 32 33 34 35 31 H 0.000000 32 H 1.762698 0.000000 33 H 2.474157 3.055907 0.000000 34 H 2.449872 3.063552 2.697453 0.000000 35 H 2.686224 2.470441 3.819127 1.768316 0.000000 36 H 6.669560 7.183073 4.948018 4.726986 6.171845 37 H 8.091696 7.807965 7.099258 5.848911 6.202069 38 H 2.603095 2.475833 1.759863 3.851744 4.308906 39 O 5.579315 3.939822 5.427841 5.698270 4.897346 40 O 6.272560 4.733644 6.595638 5.798064 4.549029 41 C 5.872105 4.117117 6.261878 6.276844 5.143682 42 C 5.781864 4.119310 6.488167 5.846773 4.438188 43 H 6.951613 5.193995 7.261716 7.344223 6.202533 44 H 5.444667 3.698314 6.045667 6.275104 5.172013 45 H 6.588738 4.952240 7.501743 6.733375 5.197651 46 H 4.847319 3.262775 5.838057 5.006590 3.496933 36 37 38 39 40 36 H 0.000000 37 H 4.284510 0.000000 38 H 6.544802 8.199247 0.000000 39 O 8.148592 7.273897 4.622530 0.000000 40 O 8.444334 6.505862 6.234955 2.433781 0.000000 41 C 9.286512 8.234596 5.303528 1.413721 2.324729 42 C 9.108431 7.649899 5.846061 2.346691 1.398455 43 H 10.144242 8.846610 6.241851 2.060266 2.766472 44 H 9.597740 8.963637 4.868640 2.059563 3.269736 45 H 10.116152 8.431654 6.809965 3.287766 2.056037 46 H 8.675152 7.551319 5.283315 2.793786 2.065223 41 42 43 44 45 41 C 0.000000 42 C 1.527078 0.000000 43 H 1.095910 2.167724 0.000000 44 H 1.092897 2.192495 1.776330 0.000000 45 H 2.186164 1.093320 2.414140 2.710640 0.000000 46 H 2.167646 1.100636 3.055048 2.414952 1.775795 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2940468 0.1830961 0.1261837 Leave Link 202 at Tue Mar 13 00:56:29 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2335.4444879751 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035774988 Hartrees. Nuclear repulsion after empirical dispersion term = 2335.4409104764 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3704 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 400.841 Ang**2 GePol: Cavity volume = 505.224 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085084590 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2335.4324020174 Hartrees. Leave Link 301 at Tue Mar 13 00:56:29 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= 61075 NPrTT= 188181 LenC2= 52108 LenP2D= 111232. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 00:56:32 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 00:56:33 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000095 0.000035 0.000235 Rot= 1.000000 -0.000019 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= -1555.75138404731 Leave Link 401 at Tue Mar 13 00:56:43 2018, MaxMem= 3087007744 cpu: 118.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 8.86D-15 for 2039 146. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-10 for 3151 2251. Iteration 2 A*A^-1 deviation from unit magnitude is 9.55D-15 for 58. Iteration 2 A*A^-1 deviation from orthogonality is 1.11D-14 for 2143 673. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 1914. Iteration 2 A^-1*A deviation from orthogonality is 9.86D-16 for 3376 204. E= -1556.37216049848 DIIS: error= 3.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37216049848 IErMin= 1 ErrMin= 3.69D-04 ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-05 BMatP= 8.64D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.05D-03 OVMax= 1.99D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 E= -1556.37227206101 Delta-E= -0.000111562535 Rises=F Damp=F DIIS: error= 8.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37227206101 IErMin= 2 ErrMin= 8.80D-05 ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 8.64D-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= 0.273 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=1.71D-04 DE=-1.12D-04 OVMax= 6.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.28D-06 CP: 1.00D+00 1.09D+00 E= -1556.37227788138 Delta-E= -0.000005820371 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37227788138 IErMin= 3 ErrMin= 3.01D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.473D+00 0.583D+00 Coeff: -0.561D-01 0.473D+00 0.583D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.45D-04 DE=-5.82D-06 OVMax= 2.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.12D+00 8.24D-01 E= -1556.37227914687 Delta-E= -0.000001265482 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37227914687 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02-0.666D-01 0.244D+00 0.826D+00 Coeff: -0.352D-02-0.666D-01 0.244D+00 0.826D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=4.48D-05 DE=-1.27D-06 OVMax= 9.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 1.00D+00 1.12D+00 9.60D-01 9.32D-01 E= -1556.37227937963 Delta-E= -0.000000232759 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37227937963 IErMin= 5 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.550D-01 0.468D-01 0.280D+00 0.726D+00 Coeff: 0.233D-02-0.550D-01 0.468D-01 0.280D+00 0.726D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=9.64D-06 DE=-2.33D-07 OVMax= 2.13D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.12D+00 9.80D-01 9.78D-01 9.18D-01 E= -1556.37227939119 Delta-E= -0.000000011565 Rises=F Damp=F DIIS: error= 8.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37227939119 IErMin= 6 ErrMin= 8.42D-07 ErrMax= 8.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.173D-01-0.294D-02 0.411D-01 0.302D+00 0.676D+00 Coeff: 0.133D-02-0.173D-01-0.294D-02 0.411D-01 0.302D+00 0.676D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=3.13D-06 DE=-1.16D-08 OVMax= 1.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 1.12D+00 9.85D-01 9.83D-01 9.75D-01 CP: 9.26D-01 E= -1556.37227939272 Delta-E= -0.000000001530 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37227939272 IErMin= 7 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03 0.180D-02-0.705D-02-0.235D-01 0.215D-02 0.213D+00 Coeff-Com: 0.813D+00 Coeff: 0.121D-03 0.180D-02-0.705D-02-0.235D-01 0.215D-02 0.213D+00 Coeff: 0.813D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.72D-06 DE=-1.53D-09 OVMax= 4.19D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.12D+00 9.85D-01 9.84D-01 9.96D-01 CP: 1.01D+00 9.36D-01 E= -1556.37227939313 Delta-E= -0.000000000410 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37227939313 IErMin= 8 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-04 0.268D-02-0.319D-02-0.160D-01-0.295D-01 0.388D-01 Coeff-Com: 0.414D+00 0.593D+00 Coeff: -0.695D-04 0.268D-02-0.319D-02-0.160D-01-0.295D-01 0.388D-01 Coeff: 0.414D+00 0.593D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=4.22D-07 DE=-4.10D-10 OVMax= 1.85D-06 Error on total polarization charges = 0.01685 SCF Done: E(RM062X) = -1556.37227939 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0037 KE= 1.550701050514D+03 PE=-8.329084164239D+03 EE= 2.886578432315D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Tue Mar 13 01:16:27 2018, MaxMem= 3087007744 cpu: 14141.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 01:16:27 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52930906D+02 Leave Link 801 at Tue Mar 13 01:16:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 01:16:28 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 Tue Mar 13 01:16:28 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 01:16:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 01:16:28 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= 61075 NPrTT= 188181 LenC2= 52108 LenP2D= 111232. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Tue Mar 13 01:16:54 2018, MaxMem= 3087007744 cpu: 311.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 01:16:55 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 13 01:22:40 2018, MaxMem= 3087007744 cpu: 4140.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20754728D+00 1.38122271D+00 4.85445683D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000254598 0.000062162 0.000144042 2 6 -0.000046162 0.000052361 -0.000074669 3 6 -0.000053153 0.000018308 0.000042828 4 6 -0.000119016 0.000100442 -0.000233434 5 6 -0.000026939 0.000026708 0.000005962 6 6 -0.000119344 0.000092064 -0.000261341 7 6 -0.000088896 0.000040590 -0.000131473 8 8 -0.000755280 -0.000162138 -0.000492829 9 14 0.000420273 -0.000385436 0.000081756 10 1 0.000160360 0.000053242 -0.000221395 11 6 0.000073757 0.000253170 -0.000273119 12 6 0.000046665 -0.000015700 0.000091647 13 6 -0.000137931 -0.000104785 0.000087918 14 6 0.000083850 0.000181968 0.000068545 15 6 0.000080026 -0.000018905 -0.000055531 16 6 0.000219450 0.000312680 0.000389572 17 6 0.000156288 0.000163738 0.000234850 18 6 0.000215689 0.000377386 0.000408120 19 1 -0.000002498 -0.000007673 0.000005777 20 1 -0.000042411 -0.000006837 0.000002341 21 1 -0.000020845 0.000011967 0.000043956 22 1 -0.000001821 0.000003589 0.000025088 23 1 -0.000012092 0.000032215 0.000022936 24 1 -0.000009091 -0.000004457 0.000004792 25 1 0.000007455 -0.000011017 0.000014433 26 6 -0.000203666 0.000089377 0.000317242 27 6 -0.000021223 -0.000036114 0.000251204 28 1 -0.000001480 -0.000001948 -0.000002358 29 1 -0.000014010 0.000004153 0.000007464 30 1 -0.000026519 -0.000020364 -0.000001031 31 1 0.000141494 -0.000073089 0.000081207 32 1 -0.000048157 -0.000033659 0.000039231 33 1 0.000074686 0.000061791 0.000013183 34 1 0.000055301 0.000024473 -0.000014973 35 1 -0.000258954 -0.000135803 0.000325004 36 1 -0.000011459 -0.000002557 0.000009919 37 1 -0.000010464 0.000006680 -0.000012137 38 1 0.000012487 -0.000012372 -0.000015428 39 8 0.000160990 -0.000224873 -0.000223582 40 8 0.000004168 -0.000332292 -0.000323119 41 6 0.000237062 -0.000197002 -0.000184589 42 6 0.000126865 -0.000196028 -0.000170926 43 1 0.000015420 -0.000007798 -0.000005144 44 1 0.000006789 -0.000000478 0.000000704 45 1 0.000001186 0.000011819 -0.000010106 46 1 -0.000014252 0.000010441 -0.000012536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755280 RMS 0.000161076 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 01:22:40 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 38 Step number 1 out of a maximum of 500 Point Number: 38 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.798952 -0.036218 0.327730 2 6 1.792025 1.747702 0.462300 3 6 2.886206 2.489198 0.017494 4 6 0.698085 2.385260 1.038832 5 6 2.883974 3.867132 0.154556 6 6 0.703821 3.766643 1.176249 7 6 1.793708 4.503974 0.737167 8 8 0.451441 -0.592385 0.810019 9 14 -0.952497 -1.078594 -0.263315 10 1 -0.339460 -0.148149 -1.313717 11 6 3.164282 -0.756930 1.275347 12 6 2.351770 -0.605789 -1.305603 13 6 -2.642214 -0.198057 -0.424888 14 6 -3.826410 -0.714072 0.117962 15 6 -2.757472 0.925833 -1.246244 16 6 -5.063194 -0.150254 -0.167725 17 6 -3.987828 1.510242 -1.525631 18 6 -5.147572 0.964327 -0.993545 19 1 -3.766300 -1.581044 0.762472 20 1 -1.860700 1.342989 -1.693396 21 1 -5.964855 -0.581140 0.251305 22 1 -4.043249 2.381578 -2.167251 23 1 -6.111330 1.403948 -1.220179 24 1 1.658317 -1.398609 -1.597449 25 1 2.292015 0.184422 -2.051622 26 6 3.765223 -1.798674 0.320477 27 6 3.764462 -1.162661 -1.071852 28 1 1.795129 5.580998 0.845438 29 1 3.739367 1.995976 -0.436193 30 1 -0.150294 1.803357 1.376615 31 1 4.764343 -2.091110 0.639020 32 1 3.140731 -2.695663 0.314204 33 1 4.501201 -0.356254 -1.105251 34 1 3.888291 0.031467 1.492876 35 1 2.801897 -1.159766 2.219274 36 1 3.730519 4.445253 -0.191761 37 1 -0.145583 4.264691 1.624900 38 1 4.027276 -1.879413 -1.848554 39 8 -0.507168 -2.447998 -1.153343 40 8 -1.495434 -2.072553 1.038838 41 6 -0.777817 -3.667942 -0.492215 42 6 -0.873423 -3.324208 0.992599 43 1 -1.728031 -4.079748 -0.850722 44 1 0.015084 -4.389241 -0.705428 45 1 -1.455972 -4.064160 1.547988 46 1 0.132935 -3.279125 1.436007 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26408 NET REACTION COORDINATE UP TO THIS POINT = 10.15090 # 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 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 13 01:22:40 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 1.795642 -0.035420 0.327159 2 6 0 1.788767 1.748592 0.460549 3 6 0 2.884702 2.489180 0.018488 4 6 0 0.693455 2.387258 1.033185 5 6 0 2.882916 3.867183 0.154681 6 6 0 0.699638 3.768730 1.169701 7 6 0 1.791300 4.505082 0.733612 8 8 0 0.445451 -0.592059 0.803761 9 14 0 -0.950304 -1.082735 -0.267248 10 1 0 -0.338177 -0.156081 -1.324846 11 6 0 3.158338 -0.754480 1.279615 12 6 0 2.354001 -0.606712 -1.303636 13 6 0 -2.639840 -0.198934 -0.424789 14 6 0 -3.823689 -0.710831 0.122220 15 6 0 -2.754638 0.925338 -1.245909 16 6 0 -5.059455 -0.141777 -0.157454 17 6 0 -3.983823 1.514872 -1.519536 18 6 0 -5.143287 0.973702 -0.982125 19 1 0 -3.764277 -1.578422 0.766024 20 1 0 -1.858416 1.339414 -1.696750 21 1 0 -5.960987 -0.568982 0.266044 22 1 0 -4.038672 2.386832 -2.160299 23 1 0 -6.106397 1.417738 -1.203471 24 1 0 1.661460 -1.399815 -1.596972 25 1 0 2.296692 0.182685 -2.050644 26 6 0 3.761391 -1.798387 0.328659 27 6 0 3.765980 -1.163495 -1.064487 28 1 0 1.793118 5.582139 0.841371 29 1 0 3.738786 1.995227 -0.432594 30 1 0 -0.156546 1.806137 1.368580 31 1 0 4.759253 -2.092291 0.651894 32 1 0 3.135398 -2.694491 0.321522 33 1 0 4.503346 -0.357185 -1.095591 34 1 0 3.881864 0.034104 1.497400 35 1 0 2.791100 -1.155362 2.223724 36 1 0 3.730853 4.444533 -0.189419 37 1 0 -0.150920 4.267571 1.615358 38 1 0 4.031447 -1.880826 -1.839870 39 8 0 -0.503586 -2.452463 -1.157249 40 8 0 -1.495224 -2.079134 1.032892 41 6 0 -0.772074 -3.673051 -0.496804 42 6 0 -0.870714 -3.329438 0.987829 43 1 0 -1.720734 -4.087319 -0.856635 44 1 0 0.022925 -4.392478 -0.708738 45 1 0 -1.452548 -4.070391 1.542582 46 1 0 0.134922 -3.282243 1.432736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.789005 0.000000 3 C 2.766756 1.394619 0.000000 4 C 2.753663 1.391228 2.416931 0.000000 5 C 4.054901 2.403985 1.384718 2.784903 0.000000 6 C 4.047551 2.402095 2.781554 1.388215 2.409702 7 C 4.558661 2.769984 2.402247 2.404202 1.390576 8 O 1.536233 2.720467 4.007572 2.998411 5.123219 9 Si 2.998401 4.006072 5.248571 4.053878 6.274814 10 H 2.701270 3.367388 4.380514 3.618445 5.362005 11 C 1.811397 2.968495 3.490938 4.000861 4.764567 12 C 1.815938 2.996547 3.407962 4.145117 4.735206 13 C 4.501740 4.918255 6.159790 4.463735 6.882581 14 C 5.663484 6.137010 7.433259 5.552711 8.120210 15 C 4.909445 4.922629 5.987191 4.384156 6.511384 16 C 6.873028 7.131169 8.370335 6.396063 8.902272 17 C 6.262260 6.107221 7.105732 5.399479 7.449058 18 C 7.133112 7.122860 8.230827 6.334602 8.607235 19 H 5.786722 6.480635 7.830269 5.972384 8.614727 20 H 4.397558 4.257148 5.173120 3.881053 5.683102 21 H 7.775199 8.091209 9.362684 7.321848 9.894775 22 H 6.789254 6.421467 7.258835 5.708885 7.447077 23 H 8.179041 8.075397 9.136795 7.223613 9.415525 24 H 2.362595 3.763252 4.385238 4.711335 5.683441 25 H 2.439788 3.002689 3.153884 4.115885 4.333895 26 C 2.640496 4.060751 4.387256 5.237194 5.735910 27 C 2.662980 3.836059 3.910437 5.142808 5.251084 28 H 5.641045 3.852418 3.381580 3.384275 2.144826 29 H 2.911453 2.158959 1.084862 3.402386 2.140473 30 H 2.878702 2.147574 3.396834 1.082910 3.867789 31 H 3.622039 4.859299 4.990494 6.061556 6.267630 32 H 2.977522 4.644753 5.198570 5.682757 6.568649 33 H 3.075616 3.771579 3.458753 5.155475 4.694066 34 H 2.393035 2.897513 3.034619 3.989834 4.182497 35 H 2.417057 3.542090 4.260811 4.285750 5.432800 36 H 4.907329 3.385595 2.140701 3.866901 1.082005 37 H 4.895334 3.382488 3.863634 2.141838 3.390877 38 H 3.619442 4.847083 4.885230 6.132958 6.191685 39 O 3.651302 5.051833 6.105955 5.445531 7.288860 40 O 3.937591 5.075792 6.409545 4.973829 7.436266 41 C 4.528182 6.071955 7.184054 6.419968 8.404672 42 C 4.289113 5.756497 6.992788 5.926997 8.159364 43 H 5.494011 6.936096 8.076275 7.163789 9.246105 44 H 4.816592 6.496012 7.488380 7.031979 8.783338 45 H 5.320618 6.748146 8.010154 6.823932 9.150278 46 H 3.810794 5.384204 6.547573 5.710941 7.765255 6 7 8 9 10 6 C 0.000000 7 C 1.387124 0.000000 8 O 4.383493 5.272293 0.000000 9 Si 5.322016 6.304111 1.826460 0.000000 10 H 4.764868 5.522532 2.309787 1.533591 0.000000 11 C 5.149439 5.461676 2.759089 4.402440 4.400785 12 C 5.291390 5.531496 2.843221 3.495588 2.729714 13 C 5.425576 6.565414 3.344085 1.913232 2.471759 14 C 6.451680 7.688150 4.324830 2.923412 3.814517 15 C 5.084494 6.115441 4.091969 2.871543 2.648582 16 C 7.086647 8.325872 5.606307 4.216939 4.863484 17 C 5.852066 6.882592 5.427277 4.185454 4.015062 18 C 6.825124 7.968870 6.072478 4.724520 4.948025 19 H 6.977215 8.238599 4.323904 3.038388 4.258280 20 H 4.545521 5.408192 3.910364 2.955495 2.164705 21 H 7.999767 9.276998 6.429006 5.065105 5.858106 22 H 5.954001 6.844726 6.145470 5.015930 4.567062 23 H 7.581637 8.698138 7.141076 5.806390 5.980301 24 H 5.940829 6.349511 2.809745 2.947884 2.370543 25 H 5.077492 5.166297 3.489262 3.914687 2.753921 26 C 6.408937 6.616568 3.560394 4.802846 4.715687 27 C 6.222612 6.266202 3.852636 4.783873 4.234001 28 H 2.142883 1.082435 6.319679 7.292184 6.493234 29 H 3.866405 3.384097 4.366769 5.611484 4.695302 30 H 2.150437 3.388450 2.536289 3.413439 3.337339 31 H 7.148439 7.234692 4.569754 5.870526 5.800018 32 H 6.958848 7.335549 3.447984 4.431408 4.606493 33 H 6.051687 5.860275 4.486560 5.563711 4.851118 34 H 4.917457 4.994344 3.561200 5.264139 5.080353 35 H 5.452693 5.938069 2.799227 4.495366 4.835626 36 H 3.390012 2.148841 6.094878 7.243617 6.245947 37 H 1.082081 2.146184 4.962897 5.727914 5.314938 38 H 7.216367 7.240227 4.637788 5.284689 4.725844 39 O 6.750236 7.566326 2.864844 1.693462 2.308423 40 O 6.247692 7.364966 2.455629 1.726300 3.255122 41 C 7.766807 8.658329 3.558981 2.606568 3.639092 42 C 7.272076 8.278324 3.042929 2.574729 3.962607 43 H 8.466508 9.417676 4.434650 3.157287 4.193485 44 H 8.401893 9.185538 4.112100 3.478000 4.296166 45 H 8.137737 9.204114 4.030763 3.528997 4.978532 46 H 7.078441 7.992171 2.780131 2.984208 4.195350 11 12 13 14 15 11 C 0.000000 12 C 2.709609 0.000000 13 C 6.068978 5.086954 0.000000 14 C 7.077440 6.340959 1.400984 0.000000 15 C 6.645551 5.333733 1.396927 2.385728 0.000000 16 C 8.364968 7.515932 2.435010 1.388942 2.763268 17 C 7.999729 6.686983 2.437599 2.770336 1.390438 18 C 8.776051 7.668795 2.820097 2.408023 2.403657 19 H 6.990369 6.531542 2.141351 1.082002 3.366907 20 H 6.197658 4.656866 2.143600 3.372604 1.085325 21 H 9.177354 8.461935 3.412361 2.146823 3.847034 22 H 8.573086 7.110657 3.413929 3.853781 2.149608 23 H 9.834610 8.699814 3.903459 3.391021 3.388000 24 H 3.306335 1.093010 4.617068 5.789402 5.003150 25 H 3.565296 1.088325 5.211371 6.555820 5.168662 26 C 1.535490 2.462767 6.640910 7.665430 7.235785 27 C 2.455878 1.536516 6.509540 7.695209 6.849423 28 H 6.496816 6.574003 7.394260 8.465646 6.835541 29 H 3.290815 3.073504 6.745463 8.051185 6.631041 30 H 4.189645 4.389240 3.661042 4.619142 3.789649 31 H 2.178693 3.437482 7.713017 8.709528 8.316629 32 H 2.163819 2.758722 6.335469 7.239027 7.088902 33 H 2.758350 2.173759 7.176359 8.423042 7.371960 34 H 1.092147 3.254353 6.803068 7.862670 7.236242 35 H 1.089455 3.596434 6.117555 6.954807 6.864610 36 H 5.432823 5.352782 7.886882 9.151284 7.454026 37 H 6.023695 6.209170 5.505142 6.364211 5.112409 38 H 3.429601 2.173646 7.024050 8.180577 7.367381 39 O 4.714991 3.405001 3.190372 3.961490 4.060128 40 O 4.844711 4.737502 2.640101 2.850144 3.975665 41 C 5.207865 4.452613 3.945025 4.297707 5.063289 42 C 4.790491 4.802378 3.863335 4.040599 5.161577 43 H 6.283051 5.377537 4.018804 4.096492 5.132955 44 H 5.198018 4.485515 4.975617 5.389012 6.023503 45 H 5.685480 5.881143 4.502043 4.350445 5.867574 46 H 3.943866 4.423857 4.544942 4.899000 5.764411 16 17 18 19 20 16 C 0.000000 17 C 2.399320 0.000000 18 C 1.389749 1.387816 0.000000 19 H 2.143420 3.852331 3.386892 0.000000 20 H 3.848378 2.139987 3.381540 4.267474 0.000000 21 H 1.083796 3.382295 2.146260 2.468701 4.932101 22 H 3.383378 1.083467 2.145974 4.935778 2.462819 23 H 2.149959 2.148174 1.083394 4.282688 4.277242 24 H 6.987530 6.353788 7.232995 5.920665 4.461263 25 H 7.602786 6.442179 7.557826 6.911618 4.327608 26 C 8.988214 8.624491 9.417851 7.541575 6.747615 27 C 8.930561 8.212195 9.162392 7.760651 6.188549 28 H 8.984354 7.449133 8.525054 9.064433 6.146257 29 H 9.058230 7.813505 8.957495 8.396642 5.775539 30 H 5.491963 4.803550 5.575513 4.983376 3.537010 31 H 10.043236 9.704026 10.494315 8.539769 7.815772 32 H 8.596592 8.472989 9.148321 7.003479 6.729339 33 H 9.611122 8.701515 9.738669 8.562162 6.611494 34 H 9.094870 8.553572 9.406606 7.848479 6.697555 35 H 8.266110 8.187901 8.818440 6.728806 6.573585 36 H 9.914876 8.358729 9.561664 9.662600 6.569151 37 H 6.832198 5.665338 6.520753 6.924836 4.739168 38 H 9.407407 8.710794 9.646751 8.225293 6.714232 39 O 5.205267 5.289900 5.770277 3.885232 4.062629 40 O 4.227768 5.062104 5.166088 2.338917 4.389684 41 C 5.564772 6.186748 6.398074 3.864645 5.267335 42 C 5.386874 6.280579 6.375941 3.389390 5.475464 43 H 5.215670 6.078285 6.110937 3.619897 5.493103 44 H 6.648531 7.183886 7.453884 4.943353 6.113117 45 H 5.597670 6.854129 6.740814 3.486694 6.318543 46 H 6.274773 6.977985 7.197507 4.307117 5.926786 21 22 23 24 25 21 H 0.000000 22 H 4.280102 0.000000 23 H 2.475413 2.475914 0.000000 24 H 7.890679 6.866406 8.272427 0.000000 25 H 8.609374 6.708735 8.535512 1.764552 0.000000 26 C 9.799999 9.195213 10.491145 2.876912 3.425065 27 C 9.835529 8.643969 10.205190 2.183664 2.223400 28 H 9.914304 7.295874 9.161111 7.396657 6.145848 29 H 10.057278 7.976664 9.892187 4.146971 2.825425 30 H 6.367755 5.278361 6.493614 4.730515 4.510550 31 H 10.834801 10.265206 11.568277 3.890147 4.306209 32 H 9.341579 9.134909 10.229702 2.743957 3.822138 33 H 10.554675 9.034893 10.757724 3.068351 2.464327 34 H 9.937890 9.035982 10.439085 4.069577 3.888889 35 H 8.987512 8.855087 9.875827 3.991686 4.506110 36 H 10.921288 8.275507 10.342209 6.357672 4.866655 37 H 7.679178 5.736496 7.178792 6.761882 6.009715 38 H 10.295851 9.134681 10.679953 2.430475 2.704048 39 O 5.946132 6.076324 6.809705 2.447213 3.947622 40 O 4.776155 6.050657 6.204220 4.164411 5.385411 41 C 6.094423 7.082376 7.407463 3.507145 5.167054 42 C 5.835407 7.254131 7.399314 4.100799 5.621369 43 H 5.623064 6.999072 7.046984 4.382924 5.983168 44 H 7.167743 8.035088 8.460021 3.525591 5.282314 45 H 5.849396 7.880044 7.701861 5.165832 6.712431 46 H 6.773703 7.903619 8.245815 3.879818 5.367766 26 27 28 29 30 26 C 0.000000 27 C 1.531002 0.000000 28 H 7.655660 7.282036 0.000000 29 H 3.869305 3.221420 4.274874 0.000000 30 H 5.424413 5.488600 4.282211 4.295765 0.000000 31 H 1.089307 2.189799 8.229869 4.350319 6.314781 32 H 1.093124 2.159307 8.400867 4.788133 5.673524 33 H 2.157788 1.093075 6.809752 2.560851 5.697955 34 H 2.176808 2.830360 5.964388 2.755240 4.411966 35 H 2.224009 3.429692 6.949877 4.228515 4.265016 36 H 6.264454 5.675998 2.472143 2.461361 4.949785 37 H 7.331958 7.212499 2.471119 4.948481 2.473780 38 H 2.186835 1.089154 8.239843 4.133989 6.436391 39 O 4.563526 4.460856 8.592098 6.189086 4.963458 40 O 5.311004 5.737391 8.339363 6.792859 4.123115 41 C 4.974742 5.216710 9.696879 7.244401 5.820655 42 C 4.922907 5.513822 9.302347 7.184507 5.198955 43 H 6.057873 6.220609 10.427310 8.184347 6.490846 44 H 4.667079 4.956142 10.248385 7.395042 6.539899 45 H 5.815563 6.517659 10.207712 8.224535 6.020255 46 H 4.070884 4.889765 9.037511 6.657250 5.097124 31 32 33 34 35 31 H 0.000000 32 H 1.763149 0.000000 33 H 2.475841 3.056549 0.000000 34 H 2.450765 3.063516 2.694986 0.000000 35 H 2.687399 2.470998 3.819257 1.769786 0.000000 36 H 6.670494 7.182012 4.947159 4.724409 6.169701 37 H 8.092336 7.806677 7.099282 5.848033 6.199499 38 H 2.604479 2.477210 1.760149 3.850546 4.310169 39 O 5.576756 3.935423 5.428016 5.697574 4.895753 40 O 6.266085 4.725185 6.593815 5.796086 4.543568 41 C 5.866336 4.110423 6.259679 6.275268 5.141618 42 C 5.774073 4.110481 6.485017 5.844662 4.434289 43 H 6.945937 5.187490 7.260178 7.342800 6.200131 44 H 5.438289 3.692165 6.042137 6.273203 5.171174 45 H 6.579718 4.943009 7.498035 6.730889 5.193255 46 H 4.838403 3.253169 5.833656 5.004190 3.493504 36 37 38 39 40 36 H 0.000000 37 H 4.284471 0.000000 38 H 6.544044 8.199608 0.000000 39 O 8.150811 7.278089 4.621608 0.000000 40 O 8.447731 6.513608 6.231868 2.432989 0.000000 41 C 9.287950 8.240178 5.299973 1.413545 2.324540 42 C 9.110157 7.656791 5.841707 2.346322 1.398322 43 H 10.146797 8.853206 6.238826 2.060236 2.766581 44 H 9.597457 8.968171 4.863754 2.059620 3.269497 45 H 10.117875 8.439262 6.805099 3.287446 2.055896 46 H 8.675550 7.557430 5.277957 2.793608 2.065120 41 42 43 44 45 41 C 0.000000 42 C 1.527067 0.000000 43 H 1.095925 2.167710 0.000000 44 H 1.092939 2.192484 1.776329 0.000000 45 H 2.186325 1.093294 2.414218 2.710941 0.000000 46 H 2.167601 1.100669 3.054967 2.414762 1.775754 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936423 0.1834967 0.1262339 Leave Link 202 at Tue Mar 13 01:22:41 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2335.7487424797 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035787323 Hartrees. Nuclear repulsion after empirical dispersion term = 2335.7451637474 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.33% GePol: Cavity surface area = 400.779 Ang**2 GePol: Cavity volume = 505.166 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085046372 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2335.7366591102 Hartrees. Leave Link 301 at Tue Mar 13 01:22:41 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= 61075 NPrTT= 188181 LenC2= 52118 LenP2D= 111252. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 01:22:45 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 01:22:45 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000078 0.000042 0.000219 Rot= 1.000000 -0.000019 0.000020 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= -1555.75140540813 Leave Link 401 at Tue Mar 13 01:22:55 2018, MaxMem= 3087007744 cpu: 117.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 8.59D-15 for 2530 1807. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-11 for 3442 2231. E= -1556.37225852271 DIIS: error= 3.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37225852271 IErMin= 1 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-05 BMatP= 8.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=8.95D-04 OVMax= 1.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 E= -1556.37237788622 Delta-E= -0.000119363517 Rises=F Damp=F DIIS: error= 8.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37237788622 IErMin= 2 ErrMin= 8.93D-05 ErrMax= 8.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 8.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-01 0.107D+01 Coeff: -0.684D-01 0.107D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=3.04D-04 DE=-1.19D-04 OVMax= 6.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.87D-06 CP: 1.00D+00 1.12D+00 E= -1556.37238343272 Delta-E= -0.000005546494 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37238343272 IErMin= 3 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 3.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-01 0.547D+00 0.521D+00 Coeff: -0.673D-01 0.547D+00 0.521D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.23D-04 DE=-5.55D-06 OVMax= 2.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.14D+00 7.11D-01 E= -1556.37238578330 Delta-E= -0.000002350578 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37238578330 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 3.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-02-0.572D-01 0.145D+00 0.916D+00 Coeff: -0.407D-02-0.572D-01 0.145D+00 0.916D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=6.61D-05 DE=-2.35D-06 OVMax= 9.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.15D+00 8.40D-01 1.06D+00 E= -1556.37238597978 Delta-E= -0.000000196485 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37238597978 IErMin= 5 ErrMin= 2.54D-06 ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.479D-01 0.120D-01 0.266D+00 0.768D+00 Coeff: 0.236D-02-0.479D-01 0.120D-01 0.266D+00 0.768D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.38D-05 DE=-1.96D-07 OVMax= 2.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.15D+00 8.56D-01 1.11D+00 9.62D-01 E= -1556.37238598983 Delta-E= -0.000000010052 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37238598983 IErMin= 6 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 8.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.170D-01-0.732D-02 0.423D-01 0.357D+00 0.624D+00 Coeff: 0.140D-02-0.170D-01-0.732D-02 0.423D-01 0.357D+00 0.624D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=4.75D-06 DE=-1.01D-08 OVMax= 1.56D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.15D+00 8.60D-01 1.12D+00 1.02D+00 CP: 9.00D-01 E= -1556.37238599172 Delta-E= -0.000000001886 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37238599172 IErMin= 7 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03 0.114D-02-0.481D-02-0.251D-01 0.195D-01 0.220D+00 Coeff-Com: 0.789D+00 Coeff: 0.152D-03 0.114D-02-0.481D-02-0.251D-01 0.195D-01 0.220D+00 Coeff: 0.789D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.10D-06 DE=-1.89D-09 OVMax= 4.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.15D+00 8.60D-01 1.12D+00 1.05D+00 CP: 9.80D-01 9.24D-01 E= -1556.37238599188 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37238599188 IErMin= 8 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-04 0.212D-02-0.149D-02-0.153D-01-0.231D-01 0.427D-01 Coeff-Com: 0.350D+00 0.646D+00 Coeff: -0.553D-04 0.212D-02-0.149D-02-0.153D-01-0.231D-01 0.427D-01 Coeff: 0.350D+00 0.646D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.37D-09 MaxDP=6.27D-07 DE=-1.62D-10 OVMax= 1.18D-06 Error on total polarization charges = 0.01686 SCF Done: E(RM062X) = -1556.37238599 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0037 KE= 1.550696396715D+03 PE=-8.329674812724D+03 EE= 2.886869370907D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Tue Mar 13 01:42:45 2018, MaxMem= 3087007744 cpu: 14207.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 01:42:45 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.55199719D+02 Leave Link 801 at Tue Mar 13 01:42:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 01:42:45 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 Tue Mar 13 01:42:46 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 01:42:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 01:42:46 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= 61075 NPrTT= 188181 LenC2= 52118 LenP2D= 111252. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Tue Mar 13 01:43:12 2018, MaxMem= 3087007744 cpu: 311.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 01:43:12 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 Tue Mar 13 01:48:58 2018, MaxMem= 3087007744 cpu: 4141.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.22665431D+00 1.39621573D+00 5.05923139D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000343152 0.000089150 -0.000169001 2 6 -0.000193503 0.000026449 -0.000054451 3 6 -0.000042676 -0.000014408 0.000029887 4 6 -0.000203752 0.000029434 -0.000208117 5 6 -0.000046494 0.000012184 0.000017198 6 6 -0.000179740 0.000085240 -0.000228423 7 6 -0.000058104 0.000040759 -0.000136009 8 8 0.000333524 0.000288138 0.000099347 9 14 -0.000312760 -0.000464314 -0.000918597 10 1 -0.000127546 -0.000054237 0.000163342 11 6 -0.000519034 -0.000148079 0.000415284 12 6 0.000109441 -0.000050787 0.000095631 13 6 0.000228196 -0.000015061 -0.000125621 14 6 0.000060562 0.000089983 0.000222081 15 6 0.000072150 0.000002253 0.000045203 16 6 0.000078695 0.000300126 0.000425747 17 6 0.000153088 0.000150391 0.000248788 18 6 0.000127795 0.000355254 0.000438638 19 1 -0.000000871 0.000014875 -0.000001531 20 1 0.000029755 -0.000004097 -0.000016187 21 1 0.000074279 0.000029371 -0.000025810 22 1 0.000014101 0.000012705 -0.000008615 23 1 0.000068887 -0.000009524 0.000025761 24 1 0.000014428 0.000001580 0.000004433 25 1 0.000009342 0.000008685 -0.000006278 26 6 0.000007093 -0.000040402 0.000346176 27 6 0.000098680 -0.000039262 0.000331000 28 1 -0.000002509 0.000009153 -0.000009417 29 1 0.000005203 -0.000003884 0.000007243 30 1 0.000022827 0.000018533 -0.000018778 31 1 -0.000214594 0.000086621 -0.000097708 32 1 0.000029163 0.000023120 -0.000008064 33 1 -0.000069598 -0.000059325 0.000002502 34 1 0.000048223 0.000076484 0.000069515 35 1 0.000151485 0.000089473 -0.000190184 36 1 0.000001669 0.000001214 -0.000000420 37 1 0.000010171 -0.000006557 -0.000020173 38 1 -0.000002881 0.000014194 0.000046974 39 8 0.000207563 -0.000242598 -0.000176143 40 8 0.000034413 -0.000301975 -0.000286847 41 6 0.000209824 -0.000193113 -0.000144246 42 6 0.000084775 -0.000178199 -0.000173523 43 1 0.000017301 -0.000003213 -0.000005727 44 1 0.000004186 0.000009508 -0.000003355 45 1 0.000005608 -0.000021629 -0.000002715 46 1 0.000004782 -0.000014215 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918597 RMS 0.000171272 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 01:48:58 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 39 Step number 1 out of a maximum of 500 Point Number: 39 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.795642 -0.035420 0.327159 2 6 1.788767 1.748592 0.460549 3 6 2.884702 2.489180 0.018488 4 6 0.693455 2.387258 1.033185 5 6 2.882916 3.867183 0.154681 6 6 0.699638 3.768730 1.169701 7 6 1.791300 4.505082 0.733612 8 8 0.445451 -0.592059 0.803761 9 14 -0.950304 -1.082735 -0.267248 10 1 -0.338177 -0.156081 -1.324846 11 6 3.158338 -0.754480 1.279615 12 6 2.354001 -0.606712 -1.303636 13 6 -2.639840 -0.198934 -0.424789 14 6 -3.823689 -0.710831 0.122220 15 6 -2.754638 0.925338 -1.245909 16 6 -5.059455 -0.141777 -0.157454 17 6 -3.983823 1.514872 -1.519536 18 6 -5.143287 0.973702 -0.982125 19 1 -3.764277 -1.578422 0.766024 20 1 -1.858416 1.339414 -1.696750 21 1 -5.960987 -0.568982 0.266044 22 1 -4.038672 2.386832 -2.160299 23 1 -6.106397 1.417738 -1.203471 24 1 1.661460 -1.399815 -1.596972 25 1 2.296692 0.182685 -2.050644 26 6 3.761391 -1.798387 0.328659 27 6 3.765980 -1.163495 -1.064487 28 1 1.793118 5.582139 0.841371 29 1 3.738786 1.995227 -0.432594 30 1 -0.156546 1.806137 1.368580 31 1 4.759253 -2.092291 0.651894 32 1 3.135398 -2.694491 0.321522 33 1 4.503346 -0.357185 -1.095591 34 1 3.881864 0.034104 1.497400 35 1 2.791100 -1.155362 2.223724 36 1 3.730853 4.444533 -0.189419 37 1 -0.150920 4.267571 1.615358 38 1 4.031447 -1.880826 -1.839870 39 8 -0.503586 -2.452463 -1.157249 40 8 -1.495224 -2.079134 1.032892 41 6 -0.772074 -3.673051 -0.496804 42 6 -0.870714 -3.329438 0.987829 43 1 -1.720734 -4.087319 -0.856635 44 1 0.022925 -4.392478 -0.708738 45 1 -1.452548 -4.070391 1.542582 46 1 0.134922 -3.282243 1.432736 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26685 NET REACTION COORDINATE UP TO THIS POINT = 10.41774 # 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 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 13 01:48:58 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 1.793195 -0.034354 0.327223 2 6 0 1.785674 1.749748 0.458288 3 6 0 2.883323 2.489504 0.019082 4 6 0 0.688879 2.389141 1.027249 5 6 0 2.881868 3.867566 0.154562 6 6 0 0.695389 3.770713 1.163028 7 6 0 1.788834 4.506279 0.729914 8 8 0 0.442933 -0.590208 0.802448 9 14 0 -0.951226 -1.088013 -0.273636 10 1 0 -0.339279 -0.161650 -1.329299 11 6 0 3.152603 -0.752915 1.284860 12 6 0 2.355761 -0.607677 -1.301291 13 6 0 -2.638046 -0.200585 -0.426348 14 6 0 -3.821409 -0.707728 0.126531 15 6 0 -2.751756 0.925017 -1.245666 16 6 0 -5.056037 -0.133082 -0.146693 17 6 0 -3.979773 1.519942 -1.512919 18 6 0 -5.138921 0.983273 -0.970261 19 1 0 -3.762512 -1.576114 0.769235 20 1 0 -1.855701 1.335545 -1.700413 21 1 0 -5.957334 -0.557273 0.279859 22 1 0 -4.034018 2.392286 -2.153265 23 1 0 -6.101141 1.431087 -1.187377 24 1 0 1.663866 -1.400866 -1.595757 25 1 0 2.301030 0.180980 -2.049379 26 6 0 3.758486 -1.797567 0.336494 27 6 0 3.766743 -1.164685 -1.057242 28 1 0 1.790904 5.583381 0.837214 29 1 0 3.738589 1.994795 -0.429036 30 1 0 -0.162038 1.808426 1.360708 31 1 0 4.755370 -2.090262 0.661284 32 1 0 3.133300 -2.694051 0.328535 33 1 0 4.504110 -0.358711 -1.087814 34 1 0 3.876195 0.035460 1.505254 35 1 0 2.783087 -1.153198 2.227738 36 1 0 3.731119 4.444315 -0.187320 37 1 0 -0.156109 4.270199 1.606097 38 1 0 4.034185 -1.883274 -1.830718 39 8 0 -0.499568 -2.457414 -1.161722 40 8 0 -1.494772 -2.085299 1.026228 41 6 0 -0.766181 -3.678465 -0.501315 42 6 0 -0.867897 -3.334435 0.982942 43 1 0 -1.713313 -4.095006 -0.862448 44 1 0 0.030890 -4.395919 -0.711909 45 1 0 -1.449233 -4.076270 1.537083 46 1 0 0.136876 -3.285177 1.429628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788925 0.000000 3 C 2.766440 1.394623 0.000000 4 C 2.753703 1.391223 2.417035 0.000000 5 C 4.054627 2.403964 1.384706 2.785054 0.000000 6 C 4.047503 2.402016 2.781576 1.388243 2.409787 7 C 4.558457 2.769884 2.402201 2.404284 1.390578 8 O 1.535584 2.719704 4.006718 2.997923 5.122490 9 Si 3.000512 4.009890 5.252435 4.058675 6.279627 10 H 2.703279 3.371103 4.385421 3.621735 5.367701 11 C 1.811460 2.969012 3.491130 4.001101 4.764422 12 C 1.815829 2.996425 3.407966 4.145058 4.735408 13 C 4.497933 4.914843 6.157962 4.459602 6.881624 14 C 5.658400 6.130957 7.428813 5.544780 8.115911 15 C 4.904177 4.916494 5.983420 4.375816 6.508221 16 C 6.866318 7.121802 8.362946 6.383088 8.894171 17 C 6.255327 6.097446 7.098532 5.385561 7.441367 18 C 7.125537 7.111840 8.222161 6.319001 8.597525 19 H 5.782584 6.476142 7.826819 5.966967 8.611576 20 H 4.393447 4.253371 5.171714 3.876221 5.683011 21 H 7.768294 8.081359 9.354574 7.308358 9.885666 22 H 6.782170 6.411076 7.251079 5.693983 7.438548 23 H 8.170806 8.062978 9.126685 7.206026 9.403812 24 H 2.362612 3.763019 4.385175 4.711149 5.683619 25 H 2.439775 3.002502 3.153868 4.115902 4.334241 26 C 2.640336 4.060821 4.386986 5.237190 5.735442 27 C 2.662571 3.836064 3.910500 5.142765 5.251193 28 H 5.640837 3.852318 3.381536 3.384338 2.144816 29 H 2.911002 2.158997 1.084909 3.402500 2.140521 30 H 2.878692 2.147414 3.396770 1.082813 3.867843 31 H 3.621165 4.858598 4.989113 6.060968 6.265979 32 H 2.978233 4.645458 5.198798 5.683506 6.568737 33 H 3.075158 3.771726 3.458974 5.155596 4.694314 34 H 2.394059 2.899172 3.035924 3.990900 4.183072 35 H 2.417364 3.543004 4.261160 4.286612 5.432853 36 H 4.907013 3.385595 2.140711 3.867059 1.082012 37 H 4.895353 3.382404 3.863629 2.141832 3.390924 38 H 3.619012 4.847081 4.885431 6.132909 6.192038 39 O 3.653073 5.054402 6.108211 5.449137 7.291919 40 O 3.937729 5.078530 6.411776 4.978849 7.439850 41 C 4.529506 6.074397 7.185648 6.424138 8.407201 42 C 4.289745 5.758960 6.994208 5.931681 8.161849 43 H 5.495435 6.938905 8.078486 7.168378 9.249462 44 H 4.817548 6.497527 7.488643 7.035244 8.784306 45 H 5.321108 6.750623 8.011539 6.828835 9.152832 46 H 3.811369 5.386326 6.548248 5.715286 7.766756 6 7 8 9 10 6 C 0.000000 7 C 1.387180 0.000000 8 O 4.383079 5.271706 0.000000 9 Si 5.327528 6.309607 1.830148 0.000000 10 H 4.769246 5.528000 2.310814 1.532009 0.000000 11 C 5.149364 5.461405 2.757083 4.402568 4.401893 12 C 5.291502 5.531703 2.843401 3.496135 2.731843 13 C 5.423016 6.564204 3.339787 1.912123 2.470054 14 C 6.444549 7.682757 4.319176 2.922790 3.813511 15 C 5.077656 6.111081 4.086161 2.870373 2.647241 16 C 7.073463 8.315309 5.598973 4.216335 4.862836 17 C 5.838133 6.872069 5.419777 4.184418 4.014307 18 C 6.808812 7.955876 6.064275 4.723590 4.947355 19 H 6.972554 8.234955 4.319592 3.037952 4.257120 20 H 4.542840 5.407650 3.905964 2.954218 2.163066 21 H 7.985622 9.265270 6.421651 5.064500 5.857341 22 H 5.938447 6.832811 6.137964 5.014888 4.566466 23 H 7.562478 8.682426 7.132316 5.805378 5.979632 24 H 5.940882 6.349703 2.810558 2.946963 2.370496 25 H 5.077778 5.166723 3.490010 3.916730 2.758105 26 C 6.408703 6.616100 3.559174 4.801782 4.716224 27 C 6.222618 6.266250 3.851777 4.783215 4.235507 28 H 2.142912 1.082435 6.319132 7.297997 6.498988 29 H 3.866474 3.384119 4.365792 5.614465 4.699973 30 H 2.150541 3.388541 2.535959 3.418078 3.338975 31 H 7.147463 7.233215 4.568064 5.868885 5.799778 32 H 6.959380 7.335765 3.448018 4.430047 4.606547 33 H 6.051842 5.860459 4.485514 5.563763 4.853408 34 H 4.918004 4.994642 3.559871 5.265988 5.083677 35 H 5.453163 5.938156 2.797272 4.495131 4.835788 36 H 3.390109 2.148867 6.094114 7.248341 6.251974 37 H 1.082055 2.146213 4.962686 5.733763 5.318965 38 H 7.216484 7.240499 4.637097 5.283111 4.726796 39 O 6.754402 7.570211 2.869273 1.693503 2.307446 40 O 6.253670 7.370126 2.457656 1.726171 3.253320 41 C 7.771517 8.662221 3.563578 2.607014 3.638103 42 C 7.277323 8.282454 3.046578 2.575334 3.961371 43 H 8.471950 9.422460 4.439018 3.157449 4.192518 44 H 8.405405 9.187946 4.116612 3.478345 4.295024 45 H 8.143369 9.208515 4.033933 3.529362 4.977187 46 H 7.082979 7.995333 2.783861 2.985398 4.194618 11 12 13 14 15 11 C 0.000000 12 C 2.710023 0.000000 13 C 6.063408 5.086193 0.000000 14 C 7.069696 6.340829 1.401148 0.000000 15 C 6.639312 5.332820 1.396851 2.385988 0.000000 16 C 8.355555 7.516188 2.435045 1.388948 2.763517 17 C 7.991510 6.686594 2.437433 2.770449 1.390462 18 C 8.766373 7.668831 2.819882 2.407961 2.403706 19 H 6.983003 6.531325 2.141476 1.081957 3.367062 20 H 6.193273 4.655300 2.143595 3.372936 1.085468 21 H 9.167292 8.462276 3.412276 2.146700 3.847095 22 H 8.565075 7.110198 3.413790 3.853928 2.149607 23 H 9.824133 8.699927 3.903145 3.390879 3.387903 24 H 3.306680 1.092968 4.616779 5.790938 5.003001 25 H 3.565738 1.088398 5.212897 6.558097 5.170124 26 C 1.535510 2.462888 6.636860 7.660721 7.231801 27 C 2.456047 1.536453 6.507599 7.693515 6.847860 28 H 6.496402 6.574303 7.393676 8.460566 6.831874 29 H 3.291007 3.073418 6.743974 8.047724 6.628415 30 H 4.189637 4.388975 3.655176 4.609254 3.778920 31 H 2.178580 3.436260 7.708205 8.703936 8.311757 32 H 2.164011 2.759322 6.332114 7.235625 7.085877 33 H 2.758904 2.173237 7.174464 8.420850 7.370242 34 H 1.092563 3.256077 6.798686 7.855336 7.231086 35 H 1.088938 3.596420 6.110673 6.944989 6.856967 36 H 5.432604 5.353051 7.886602 9.147826 7.452061 37 H 6.023490 6.209352 5.502613 6.356358 5.104917 38 H 3.429537 2.173603 7.022988 8.180653 7.367345 39 O 4.714810 3.404983 3.194862 3.969335 4.064510 40 O 4.841511 4.735748 2.639924 2.849631 3.975364 41 C 5.206355 4.451542 3.950336 4.307422 5.068394 42 C 4.787466 4.800511 3.865300 4.044287 5.163192 43 H 6.281532 5.376933 4.026392 4.110450 5.140608 44 H 5.196505 4.483656 4.980522 5.398699 6.028298 45 H 5.682007 5.879242 4.504362 4.354762 5.869679 46 H 3.940548 4.421580 4.545278 4.899931 5.764298 16 17 18 19 20 16 C 0.000000 17 C 2.399460 0.000000 18 C 1.389742 1.387846 0.000000 19 H 2.143472 3.852401 3.386858 0.000000 20 H 3.848774 2.140289 3.381827 4.267651 0.000000 21 H 1.083615 3.382252 2.146132 2.468758 4.932305 22 H 3.383539 1.083499 2.146073 4.935881 2.463096 23 H 2.149858 2.148040 1.083302 4.282612 4.277393 24 H 6.990291 6.355206 7.235557 5.921949 4.459401 25 H 7.605608 6.444307 7.560492 6.913646 4.328188 26 C 8.983306 8.620142 9.412998 7.536691 6.744218 27 C 8.929432 8.211174 9.161449 7.758542 6.186817 28 H 8.973663 7.438775 8.511783 9.061093 6.146657 29 H 9.052791 7.808547 8.951330 8.393674 5.774695 30 H 5.476581 4.787072 5.557308 4.976782 3.530237 31 H 10.037285 9.698632 10.488354 8.534068 7.811532 32 H 8.593582 8.470213 9.145449 6.999730 6.726397 33 H 9.609007 8.699788 9.736673 8.559657 6.610067 34 H 9.085268 8.545717 9.396747 7.841475 6.694860 35 H 8.254115 8.177681 8.806243 6.719445 6.568300 36 H 9.907993 8.352665 9.553503 9.659972 6.570119 37 H 6.816924 5.649122 6.501533 6.919960 4.736435 38 H 9.409104 8.712428 9.649008 8.224511 6.713310 39 O 5.214807 5.296653 5.779151 3.892568 4.063967 40 O 4.227234 5.061646 5.165455 2.338367 4.389421 41 C 5.576590 6.194672 6.408788 3.874555 5.269269 42 C 5.391220 6.283158 6.379596 3.393546 5.475844 43 H 5.232872 6.089959 6.126608 3.634064 5.496667 44 H 6.660937 7.191972 7.465213 4.953281 6.114413 45 H 5.602934 6.857385 6.745335 3.491651 6.319362 46 H 6.275893 6.978148 7.198136 4.308392 5.926094 21 22 23 24 25 21 H 0.000000 22 H 4.280086 0.000000 23 H 2.475285 2.475852 0.000000 24 H 7.893813 6.867657 8.275390 0.000000 25 H 8.612255 6.710701 8.538284 1.764649 0.000000 26 C 9.794830 9.191131 10.486116 2.877221 3.425086 27 C 9.834351 8.643217 10.204416 2.183545 2.223391 28 H 9.902195 7.283940 9.144665 7.396972 6.146429 29 H 10.051194 7.971474 9.884996 4.146834 2.825246 30 H 6.352183 5.261286 6.473644 4.730135 4.510430 31 H 10.828553 10.260033 11.562062 3.889331 4.304651 32 H 9.338513 9.132394 10.226909 2.744898 3.822689 33 H 10.552334 9.033427 10.755679 3.067748 2.463623 34 H 9.927296 9.028337 10.428100 4.071081 3.890725 35 H 8.974648 8.845144 9.862608 3.991630 4.506233 36 H 10.913306 8.268804 10.332134 6.357938 4.867078 37 H 7.662741 5.718177 7.155939 6.762038 6.010137 38 H 10.297731 9.136758 10.682870 2.430295 2.704216 39 O 5.956165 6.082359 6.818997 2.446452 3.948722 40 O 4.775604 6.050266 6.203520 4.161760 5.385488 41 C 6.107384 7.089550 7.418895 3.505766 5.167166 42 C 5.840318 7.256408 7.403197 4.098561 5.620962 43 H 5.641997 7.009767 7.063732 4.381949 5.983962 44 H 7.181757 8.042433 8.472419 3.523938 5.281133 45 H 5.855503 7.883020 7.706744 5.163706 6.712031 46 H 6.775162 7.903611 8.246497 3.877535 5.366683 26 27 28 29 30 26 C 0.000000 27 C 1.530722 0.000000 28 H 7.655096 7.282122 0.000000 29 H 3.868907 3.221452 4.274905 0.000000 30 H 5.424270 5.488278 4.282325 4.295673 0.000000 31 H 1.088548 2.188015 8.228232 4.348601 6.314259 32 H 1.092979 2.158840 8.400992 4.788065 5.674234 33 H 2.157525 1.092812 6.809968 2.561054 5.697778 34 H 2.177119 2.831734 5.964406 2.756702 4.412666 35 H 2.223380 3.429111 6.949782 4.228627 4.265761 36 H 6.263882 5.676171 2.472159 2.461429 4.949845 37 H 7.331693 7.212496 2.471131 4.948525 2.473979 38 H 2.186358 1.089109 8.240212 4.134187 6.436003 39 O 4.561915 4.459089 8.596301 6.190393 4.967290 40 O 5.306151 5.733403 8.345061 6.793602 4.129062 41 C 4.971148 5.213017 9.701141 7.244588 5.825641 42 C 4.917650 5.509089 9.306874 7.184295 5.204802 43 H 6.054442 6.217374 10.432620 8.185155 6.496105 44 H 4.663213 4.951437 10.251042 7.393800 6.544224 45 H 5.809840 6.512623 10.212598 8.224169 6.026411 46 H 4.064970 4.884357 9.040911 6.656205 5.102832 31 32 33 34 35 31 H 0.000000 32 H 1.762497 0.000000 33 H 2.474014 3.055974 0.000000 34 H 2.450292 3.063787 2.696970 0.000000 35 H 2.687335 2.470597 3.819164 1.769117 0.000000 36 H 6.668577 7.181905 4.947470 4.724813 6.169556 37 H 8.091400 7.807250 7.099408 5.848303 6.199882 38 H 2.602504 2.476151 1.759838 3.851650 4.309213 39 O 5.574274 3.933776 5.426492 5.698639 4.895430 40 O 6.260789 4.719788 6.590664 5.794339 4.540100 41 C 5.861873 4.106541 6.256254 6.274649 5.140234 42 C 5.768238 4.104622 6.480851 5.842552 4.431365 43 H 6.941514 5.183703 7.257206 7.342299 6.198475 44 H 5.433454 3.688337 6.037388 6.272105 5.170237 45 H 6.573306 4.936672 7.493505 6.728114 5.189787 46 H 4.832045 3.246597 5.828760 5.001485 3.490665 36 37 38 39 40 36 H 0.000000 37 H 4.284530 0.000000 38 H 6.544539 8.199724 0.000000 39 O 8.153652 7.282826 4.618669 0.000000 40 O 8.450946 6.520783 6.226742 2.432288 0.000000 41 C 9.289987 8.245886 5.294671 1.413572 2.324309 42 C 9.112048 7.663251 5.835491 2.346149 1.398280 43 H 10.149761 8.859754 6.234023 2.060206 2.766546 44 H 9.597741 8.972721 4.857107 2.059495 3.269210 45 H 10.119782 8.446329 6.798470 3.287264 2.055970 46 H 8.676298 7.563113 5.271072 2.793805 2.065118 41 42 43 44 45 41 C 0.000000 42 C 1.526997 0.000000 43 H 1.095893 2.167639 0.000000 44 H 1.092892 2.192507 1.776361 0.000000 45 H 2.186292 1.093317 2.414091 2.711256 0.000000 46 H 2.167655 1.100693 3.054936 2.414780 1.775702 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2931938 0.1838583 0.1262637 Leave Link 202 at Tue Mar 13 01:48:59 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2335.7952844148 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035800893 Hartrees. Nuclear repulsion after empirical dispersion term = 2335.7917043256 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3707 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-09 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.26% GePol: Cavity surface area = 400.762 Ang**2 GePol: Cavity volume = 505.203 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085046288 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2335.7831996968 Hartrees. Leave Link 301 at Tue Mar 13 01:48:59 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= 61075 NPrTT= 188181 LenC2= 52138 LenP2D= 111280. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.86D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 01:49:03 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 01:49:03 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000090 0.000035 0.000235 Rot= 1.000000 -0.000025 0.000015 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= -1555.75154142569 Leave Link 401 at Tue Mar 13 01:49:13 2018, MaxMem= 3087007744 cpu: 117.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 8.40D-15 for 1402 735. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-10 for 2723 2604. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 360. Iteration 2 A*A^-1 deviation from orthogonality is 1.10D-14 for 2741 835. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 2130. Iteration 2 A^-1*A deviation from orthogonality is 7.99D-16 for 2008 127. E= -1556.37237408876 DIIS: error= 3.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37237408876 IErMin= 1 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 8.28D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=9.87D-04 OVMax= 1.98D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 E= -1556.37248388300 Delta-E= -0.000109794235 Rises=F Damp=F DIIS: error= 8.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37248388300 IErMin= 2 ErrMin= 8.97D-05 ErrMax= 8.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 8.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-01 0.110D+01 Coeff: -0.958D-01 0.110D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=1.37D-04 DE=-1.10D-04 OVMax= 6.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 1.11D+00 E= -1556.37249012456 Delta-E= -0.000006241566 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37249012456 IErMin= 3 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-07 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.356D+00 0.691D+00 Coeff: -0.474D-01 0.356D+00 0.691D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.03D-04 DE=-6.24D-06 OVMax= 1.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.13D+00 9.39D-01 E= -1556.37249068093 Delta-E= -0.000000556364 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37249068093 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 7.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-03-0.922D-01 0.368D+00 0.725D+00 Coeff: -0.390D-03-0.922D-01 0.368D+00 0.725D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=4.45D-05 DE=-5.56D-07 OVMax= 8.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.14D+00 1.09D+00 8.15D-01 E= -1556.37249091549 Delta-E= -0.000000234561 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37249091549 IErMin= 5 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-09 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.523D-01 0.738D-01 0.225D+00 0.751D+00 Coeff: 0.276D-02-0.523D-01 0.738D-01 0.225D+00 0.751D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=8.67D-06 DE=-2.35D-07 OVMax= 1.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.14D+00 1.11D+00 8.56D-01 9.40D-01 E= -1556.37249092284 Delta-E= -0.000000007357 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37249092284 IErMin= 6 ErrMin= 5.58D-07 ErrMax= 5.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-10 BMatP= 6.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.127D-01-0.155D-02 0.267D-01 0.284D+00 0.702D+00 Coeff: 0.110D-02-0.127D-01-0.155D-02 0.267D-01 0.284D+00 0.702D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=2.14D-06 DE=-7.36D-09 OVMax= 9.92D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.00D+00 1.14D+00 1.11D+00 8.59D-01 9.90D-01 CP: 9.76D-01 E= -1556.37249092368 Delta-E= -0.000000000834 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37249092368 IErMin= 7 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 8.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04 0.321D-02-0.122D-01-0.246D-01-0.288D-02 0.281D+00 Coeff-Com: 0.756D+00 Coeff: 0.136D-04 0.321D-02-0.122D-01-0.246D-01-0.288D-02 0.281D+00 Coeff: 0.756D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.61D-06 DE=-8.34D-10 OVMax= 3.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.14D+00 1.11D+00 8.60D-01 1.01D+00 CP: 1.06D+00 8.50D-01 E= -1556.37249092375 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37249092375 IErMin= 8 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-04 0.260D-02-0.561D-02-0.139D-01-0.251D-01 0.756D-01 Coeff-Com: 0.363D+00 0.604D+00 Coeff: -0.812D-04 0.260D-02-0.561D-02-0.139D-01-0.251D-01 0.756D-01 Coeff: 0.363D+00 0.604D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=5.45D-07 DE=-7.28D-11 OVMax= 1.36D-06 Error on total polarization charges = 0.01685 SCF Done: E(RM062X) = -1556.37249092 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0037 KE= 1.550699833744D+03 PE=-8.329777076339D+03 EE= 2.886921551974D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.34 (included in total energy above) Leave Link 502 at Tue Mar 13 02:09:01 2018, MaxMem= 3087007744 cpu: 14179.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 02:16:22 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56477760D+02 Leave Link 801 at Tue Mar 13 02:16:22 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 46. Will process 47 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 52138 LenP2D= 111280. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 6 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Tue Mar 13 02:16:30 2018, MaxMem= 3087007744 cpu: 85.9 (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 Mar 13 02:16:31 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 46. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007272. G2DrvN: will do 47 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= 7.4257, EpsInf= 1.9740) 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 = 297 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 13 03:37:16 2018, MaxMem= 3087007744 cpu: 57978.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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= 3087006417 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= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 7.09D-14 1.00D-09 XBig12= 9.85D-02 1.12D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.09D-14 1.00D-09 XBig12= 2.67D-02 3.39D-02. 135 vectors produced by pass 2 Test12= 7.09D-14 1.00D-09 XBig12= 5.87D-04 2.97D-03. 135 vectors produced by pass 3 Test12= 7.09D-14 1.00D-09 XBig12= 7.14D-06 1.93D-04. 135 vectors produced by pass 4 Test12= 7.09D-14 1.00D-09 XBig12= 5.93D-08 1.83D-05. 135 vectors produced by pass 5 Test12= 7.09D-14 1.00D-09 XBig12= 3.28D-10 1.22D-06. 115 vectors produced by pass 6 Test12= 7.09D-14 1.00D-09 XBig12= 1.56D-12 7.90D-08. 24 vectors produced by pass 7 Test12= 7.09D-14 1.00D-09 XBig12= 7.15D-15 6.31D-09. 21 vectors produced by pass 8 Test12= 7.09D-14 1.00D-09 XBig12= 7.27D-15 5.51D-09. 19 vectors produced by pass 9 Test12= 7.09D-14 1.00D-09 XBig12= 2.55D-14 1.37D-08. 12 vectors produced by pass 10 Test12= 7.09D-14 1.00D-09 XBig12= 1.36D-14 9.47D-09. 5 vectors produced by pass 11 Test12= 7.09D-14 1.00D-09 XBig12= 7.25D-15 6.36D-09. 2 vectors produced by pass 12 Test12= 7.09D-14 1.00D-09 XBig12= 3.52D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-15 Solved reduced A of dimension 1008 with 141 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 13 10:43:52 2018, MaxMem= 3087007744 cpu: 306787.1 (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= 61075 NPrTT= 188181 LenC2= 52138 LenP2D= 111280. 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 = 297 Leave Link 701 at Tue Mar 13 10:46:41 2018, MaxMem= 3087007744 cpu: 2024.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 10:46:41 2018, MaxMem= 3087007744 cpu: 0.4 (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 13 11:54:15 2018, MaxMem= 3087007744 cpu: 48602.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20986607D+00 1.39539833D+00 5.06612429D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000178923 0.000080343 0.000095416 2 6 -0.000056634 0.000044273 -0.000073465 3 6 -0.000047998 0.000004621 0.000030513 4 6 -0.000109605 0.000072219 -0.000212778 5 6 -0.000049842 0.000023273 -0.000000222 6 6 -0.000133367 0.000072873 -0.000238562 7 6 -0.000099209 0.000027505 -0.000134682 8 8 -0.000603799 -0.000139774 -0.000383636 9 14 0.000337711 -0.000330045 -0.000052821 10 1 0.000088769 0.000014665 -0.000125398 11 6 0.000009037 0.000219633 0.000137251 12 6 0.000072552 -0.000019967 0.000061707 13 6 -0.000103073 -0.000066922 0.000045866 14 6 0.000086223 0.000152866 0.000061978 15 6 0.000089818 0.000006450 -0.000048494 16 6 0.000218503 0.000272322 0.000343747 17 6 0.000156103 0.000150368 0.000230859 18 6 0.000197492 0.000351878 0.000375041 19 1 0.000002044 -0.000003313 0.000011904 20 1 -0.000066865 -0.000019657 0.000023063 21 1 -0.000023573 0.000017724 0.000065472 22 1 0.000005550 0.000008218 0.000028087 23 1 0.000014358 0.000033981 0.000039417 24 1 -0.000003996 -0.000008035 -0.000001063 25 1 0.000008846 -0.000025425 0.000020128 26 6 -0.000272620 0.000103575 0.000209758 27 6 -0.000008248 -0.000045882 0.000181555 28 1 -0.000003094 0.000010441 -0.000006738 29 1 -0.000022189 0.000009598 0.000014047 30 1 -0.000037601 -0.000014168 -0.000011976 31 1 0.000211487 -0.000073247 0.000157255 32 1 -0.000045539 -0.000034925 0.000023289 33 1 0.000066577 0.000054245 0.000023410 34 1 -0.000111499 -0.000093827 -0.000060515 35 1 -0.000077232 -0.000020404 0.000051025 36 1 -0.000000596 0.000003595 0.000008198 37 1 -0.000008015 0.000007486 -0.000022193 38 1 0.000005236 -0.000002042 0.000010721 39 8 0.000145001 -0.000181153 -0.000205978 40 8 0.000006854 -0.000295610 -0.000296065 41 6 0.000206599 -0.000168796 -0.000168643 42 6 0.000109916 -0.000173058 -0.000166678 43 1 0.000016186 -0.000016096 -0.000010485 44 1 0.000013494 -0.000010012 -0.000002704 45 1 0.000003447 -0.000000267 -0.000013569 46 1 -0.000008286 0.000000473 -0.000013042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603799 RMS 0.000135811 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 11:54:15 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 40 Step number 1 out of a maximum of 500 Point Number: 40 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.793195 -0.034354 0.327223 2 6 1.785674 1.749748 0.458288 3 6 2.883323 2.489504 0.019082 4 6 0.688879 2.389141 1.027249 5 6 2.881868 3.867566 0.154562 6 6 0.695389 3.770713 1.163028 7 6 1.788834 4.506279 0.729914 8 8 0.442933 -0.590208 0.802448 9 14 -0.951226 -1.088013 -0.273636 10 1 -0.339279 -0.161650 -1.329299 11 6 3.152603 -0.752915 1.284860 12 6 2.355761 -0.607677 -1.301291 13 6 -2.638046 -0.200585 -0.426348 14 6 -3.821409 -0.707728 0.126531 15 6 -2.751756 0.925017 -1.245666 16 6 -5.056037 -0.133082 -0.146693 17 6 -3.979773 1.519942 -1.512919 18 6 -5.138921 0.983273 -0.970261 19 1 -3.762512 -1.576114 0.769235 20 1 -1.855701 1.335545 -1.700413 21 1 -5.957334 -0.557273 0.279859 22 1 -4.034018 2.392286 -2.153265 23 1 -6.101141 1.431087 -1.187377 24 1 1.663866 -1.400866 -1.595757 25 1 2.301030 0.180980 -2.049379 26 6 3.758486 -1.797567 0.336494 27 6 3.766743 -1.164685 -1.057242 28 1 1.790904 5.583381 0.837214 29 1 3.738589 1.994795 -0.429036 30 1 -0.162038 1.808426 1.360708 31 1 4.755370 -2.090262 0.661284 32 1 3.133300 -2.694051 0.328535 33 1 4.504110 -0.358711 -1.087814 34 1 3.876195 0.035460 1.505254 35 1 2.783087 -1.153198 2.227738 36 1 3.731119 4.444315 -0.187320 37 1 -0.156109 4.270199 1.606097 38 1 4.034185 -1.883274 -1.830718 39 8 -0.499568 -2.457414 -1.161722 40 8 -1.494772 -2.085299 1.026228 41 6 -0.766181 -3.678465 -0.501315 42 6 -0.867897 -3.334435 0.982942 43 1 -1.713313 -4.095006 -0.862448 44 1 0.030890 -4.395919 -0.711909 45 1 -1.449233 -4.076270 1.537083 46 1 0.136876 -3.285177 1.429628 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26691 NET REACTION COORDINATE UP TO THIS POINT = 10.68465 # 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 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 13 11:54:15 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.790218 -0.033674 0.327073 2 6 0 1.782441 1.750576 0.456376 3 6 0 2.881700 2.489594 0.019887 4 6 0 0.684173 2.390875 1.021409 5 6 0 2.880450 3.867756 0.154375 6 6 0 0.690886 3.772570 1.156172 7 6 0 1.785972 4.507361 0.725964 8 8 0 0.438135 -0.589652 0.797950 9 14 0 -0.950078 -1.092444 -0.278428 10 1 0 -0.338834 -0.168325 -1.337594 11 6 0 3.146785 -0.750771 1.289676 12 6 0 2.358005 -0.608804 -1.298990 13 6 0 -2.635908 -0.201746 -0.426972 14 6 0 -3.818753 -0.704707 0.130563 15 6 0 -2.748923 0.924783 -1.245187 16 6 0 -5.052191 -0.124552 -0.136185 17 6 0 -3.975638 1.525007 -1.506260 18 6 0 -5.134368 0.992928 -0.958317 19 1 0 -3.760489 -1.573917 0.772231 20 1 0 -1.853403 1.332281 -1.703435 21 1 0 -5.953265 -0.545313 0.294424 22 1 0 -4.029319 2.398023 -2.145716 23 1 0 -6.095757 1.444979 -1.170372 24 1 0 1.667059 -1.402379 -1.594721 25 1 0 2.305481 0.178950 -2.048136 26 6 0 3.755315 -1.796913 0.344667 27 6 0 3.768279 -1.165507 -1.049839 28 1 0 1.788264 5.584530 0.832672 29 1 0 3.738005 1.994267 -0.425485 30 1 0 -0.168070 1.810742 1.352676 31 1 0 4.751194 -2.089776 0.673714 32 1 0 3.129727 -2.693196 0.335710 33 1 0 4.505926 -0.359560 -1.078816 34 1 0 3.869581 0.037967 1.510200 35 1 0 2.774539 -1.149496 2.232261 36 1 0 3.731001 4.443880 -0.185333 37 1 0 -0.161695 4.272725 1.596389 38 1 0 4.038124 -1.884902 -1.821737 39 8 0 -0.495818 -2.461815 -1.165974 40 8 0 -1.494550 -2.091727 1.019904 41 6 0 -0.760536 -3.683481 -0.506121 42 6 0 -0.865235 -3.339559 0.977906 43 1 0 -1.706234 -4.102175 -0.868531 44 1 0 0.038442 -4.399176 -0.715514 45 1 0 -1.445960 -4.082380 1.531361 46 1 0 0.138748 -3.288281 1.426200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788947 0.000000 3 C 2.766329 1.394646 0.000000 4 C 2.753884 1.391200 2.417005 0.000000 5 C 4.054577 2.404013 1.384710 2.785060 0.000000 6 C 4.047645 2.402013 2.781517 1.388267 2.409741 7 C 4.558523 2.769937 2.402196 2.404321 1.390572 8 O 1.535892 2.720386 4.007262 2.999002 5.123240 9 Si 2.999474 4.011154 5.253808 4.061264 6.282026 10 H 2.705939 3.376435 4.390800 3.627802 5.373985 11 C 1.811383 2.968597 3.490358 4.000796 4.763470 12 C 1.815830 2.996541 3.407897 4.145364 4.735485 13 C 4.493041 4.910567 6.155240 4.454484 6.879609 14 C 5.652385 6.124373 7.423737 5.536478 8.110938 15 C 4.898412 4.910245 5.979378 4.367268 6.504592 16 C 6.858675 7.111921 8.354923 6.369715 8.885367 17 C 6.247855 6.087553 7.091025 5.371469 7.433178 18 C 7.117305 7.100538 8.213053 6.303094 8.587202 19 H 5.777617 6.471174 7.822839 5.961266 8.607882 20 H 4.389165 4.249602 5.170146 3.871006 5.682381 21 H 7.760436 8.070842 9.345728 7.294196 9.875694 22 H 6.774573 6.400517 7.242955 5.678709 7.429364 23 H 8.161946 8.050199 9.116067 7.187912 9.391331 24 H 2.362586 3.763169 4.385175 4.711579 5.683835 25 H 2.439738 3.002692 3.154017 4.116232 4.334621 26 C 2.640252 4.060713 4.386664 5.237124 5.734987 27 C 2.662642 3.836115 3.910256 5.142921 5.250916 28 H 5.640909 3.852381 3.381546 3.384386 2.144824 29 H 2.910802 2.159003 1.084879 3.402453 2.140467 30 H 2.878997 2.147433 3.396802 1.082872 3.867908 31 H 3.621477 4.858914 4.989301 6.061171 6.265907 32 H 2.977821 4.645089 5.198324 5.683195 6.568190 33 H 3.075354 3.771852 3.458748 5.155739 4.693947 34 H 2.393465 2.898229 3.034372 3.990228 4.181378 35 H 2.417372 3.542379 4.260171 4.286026 5.431542 36 H 4.906902 3.385640 2.140715 3.867068 1.082014 37 H 4.895528 3.382385 3.863569 2.141834 3.390878 38 H 3.619049 4.847124 4.885193 6.133086 6.191793 39 O 3.653904 5.056355 6.109856 5.452122 7.294243 40 O 3.937676 5.081292 6.414054 4.984030 7.443468 41 C 4.530082 6.076357 7.186753 6.427934 8.409175 42 C 4.289975 5.761220 6.995451 5.936365 8.164175 43 H 5.496120 6.941248 8.080212 7.172560 9.252233 44 H 4.818019 6.498793 7.488663 7.038371 8.784981 45 H 5.321200 6.752891 8.012741 6.833780 9.155249 46 H 3.811548 5.388169 6.548689 5.719629 7.768098 6 7 8 9 10 6 C 0.000000 7 C 1.387159 0.000000 8 O 4.384197 5.272702 0.000000 9 Si 5.330966 6.312890 1.827163 0.000000 10 H 4.775965 5.534899 2.311222 1.532791 0.000000 11 C 5.148775 5.460544 2.757633 4.399997 4.403559 12 C 5.291837 5.531980 2.843136 3.495549 2.732846 13 C 5.419325 6.561857 3.331763 1.912441 2.471214 14 C 6.436981 7.676789 4.310423 2.923511 3.814844 15 C 5.070375 6.106191 4.077409 2.870483 2.648009 16 C 7.059793 8.304118 5.588614 4.217153 4.864261 17 C 5.823790 6.861007 5.409488 4.184810 4.015242 18 C 6.791985 7.942238 6.053249 4.724332 4.948687 19 H 6.967573 8.230875 4.312527 3.038769 4.258495 20 H 4.539357 5.406307 3.898962 2.953969 2.163233 21 H 7.970663 9.252650 6.411357 5.065511 5.858963 22 H 5.922177 6.820077 6.127766 5.015162 4.567153 23 H 7.542480 8.665790 7.120798 5.806212 5.981044 24 H 5.941416 6.350176 2.809920 2.945860 2.369095 25 H 5.078249 5.167268 3.489690 3.917520 2.760049 26 C 6.408464 6.615706 3.559021 4.798463 4.716393 27 C 6.222655 6.266135 3.851726 4.781558 4.236219 28 H 2.142917 1.082445 6.320173 7.301715 6.506146 29 H 3.866385 3.384066 4.366071 5.614938 4.704185 30 H 2.150625 3.388628 2.537144 3.420603 3.344162 31 H 7.147445 7.233083 4.568182 5.865641 5.800493 32 H 6.958968 7.335257 3.447206 4.425424 4.604980 33 H 6.051794 5.860231 4.485769 5.562888 4.855434 34 H 4.916980 4.993188 3.560341 5.263661 5.085591 35 H 5.452184 5.936853 2.798116 4.492169 4.837318 36 H 3.390072 2.148867 6.094773 7.250658 6.258090 37 H 1.082054 2.146183 4.963871 5.737728 5.325651 38 H 7.216573 7.240441 4.636848 5.281283 4.726393 39 O 6.757824 7.573335 2.869540 1.693891 2.305254 40 O 6.259766 7.375377 2.457797 1.726466 3.254682 41 C 7.775766 8.665600 3.564995 2.607920 3.636689 42 C 7.282559 8.286526 3.048466 2.575869 3.961738 43 H 8.476863 9.426665 4.439965 3.158872 4.191060 44 H 8.408705 9.190109 4.118592 3.478892 4.292950 45 H 8.149056 9.212909 4.035697 3.530008 4.977596 46 H 7.087551 7.998481 2.786921 2.985465 4.195327 11 12 13 14 15 11 C 0.000000 12 C 2.709893 0.000000 13 C 6.057049 5.085791 0.000000 14 C 7.061473 6.340754 1.401049 0.000000 15 C 6.632676 5.332494 1.396895 2.385888 0.000000 16 C 8.345564 7.516489 2.434941 1.388921 2.763337 17 C 7.982815 6.686639 2.437502 2.770455 1.390416 18 C 8.756224 7.669240 2.819907 2.408000 2.403598 19 H 6.975368 6.531261 2.141407 1.081970 3.367007 20 H 6.188675 4.654819 2.143575 3.372755 1.085359 21 H 9.156618 8.462872 3.412230 2.146718 3.846998 22 H 8.556477 7.110264 3.413866 3.853922 2.149605 23 H 9.813142 8.700613 3.903192 3.390918 3.387846 24 H 3.306649 1.092988 4.617432 5.792883 5.003874 25 H 3.565552 1.088363 5.214444 6.560017 5.171846 26 C 1.535501 2.462862 6.632323 7.655408 7.227751 27 C 2.455929 1.536512 6.506182 7.692122 6.846999 28 H 6.495420 6.574647 7.391954 8.454945 6.827650 29 H 3.290373 3.073010 6.741605 8.043522 6.625401 30 H 4.189700 4.389373 3.647941 4.598753 3.767574 31 H 2.178640 3.436887 7.703599 8.698128 8.307918 32 H 2.164106 2.759074 6.327049 7.230322 7.081492 33 H 2.758635 2.173515 7.173256 8.419146 7.369536 34 H 1.092325 3.254954 6.792016 7.846365 7.223794 35 H 1.089043 3.596607 6.102678 6.934441 6.848643 36 H 5.431516 5.353034 7.885287 9.143660 7.449614 37 H 6.022925 6.209785 5.498783 6.348035 5.096765 38 H 3.429523 2.173590 7.022897 8.181373 7.368226 39 O 4.714493 3.405238 3.199065 3.976222 4.068391 40 O 4.838691 4.734819 2.639730 2.848978 3.975351 41 C 5.205077 4.450570 3.955472 4.316383 5.073066 42 C 4.784906 4.799015 3.867148 4.047679 5.164788 43 H 6.280251 5.376520 4.033933 4.123557 5.147755 44 H 5.195521 4.481934 4.985360 5.407671 6.032785 45 H 5.679026 5.877649 4.506702 4.359021 5.871849 46 H 3.937751 4.419429 4.545289 4.900546 5.764101 16 17 18 19 20 16 C 0.000000 17 C 2.399398 0.000000 18 C 1.389753 1.387805 0.000000 19 H 2.143448 3.852419 3.386891 0.000000 20 H 3.848491 2.140071 3.381582 4.267539 0.000000 21 H 1.083697 3.382261 2.146191 2.468723 4.932107 22 H 3.383469 1.083487 2.146006 4.935888 2.462931 23 H 2.149884 2.148052 1.083322 4.282629 4.277199 24 H 6.993460 6.357472 7.238917 5.923696 4.459130 25 H 7.608088 6.446546 7.563175 6.915418 4.329585 26 C 8.977760 8.615609 9.407840 7.531259 6.741239 27 C 8.928552 8.210691 9.161023 7.756874 6.186230 28 H 8.962372 7.427846 8.497840 9.057355 6.146153 29 H 9.046581 7.803113 8.944585 8.390106 5.773666 30 H 5.460467 4.769983 5.538377 4.969739 3.522653 31 H 10.031171 9.694150 10.482887 8.527871 7.809098 32 H 8.588620 8.465950 9.140967 6.994170 6.722661 33 H 9.607361 8.698922 9.735452 8.557726 6.610109 34 H 9.073864 8.535677 9.384915 7.833310 6.689936 35 H 8.241222 8.166663 8.793212 6.709576 6.562527 36 H 9.900375 8.346074 9.544702 9.656771 6.570559 37 H 6.801089 5.632278 6.481595 6.914751 4.732539 38 H 9.411362 8.714780 9.652047 8.224583 6.713743 39 O 5.223389 5.302801 5.787445 3.899113 4.065350 40 O 4.226479 5.061429 5.164952 2.337509 4.389668 41 C 5.587587 6.202057 6.419010 3.883834 5.271223 42 C 5.395189 6.285673 6.383173 3.397395 5.476510 43 H 5.249118 6.100989 6.141680 3.647486 5.500186 44 H 6.672524 7.199588 7.476075 4.962596 6.115936 45 H 5.608031 6.860700 6.749933 3.496529 6.320480 46 H 6.276629 6.978197 7.198640 4.309382 5.925612 21 22 23 24 25 21 H 0.000000 22 H 4.280079 0.000000 23 H 2.475317 2.475834 0.000000 24 H 7.897644 6.869889 8.279423 0.000000 25 H 8.615047 6.712935 8.541317 1.764587 0.000000 26 C 9.789053 9.186949 10.480880 2.877099 3.425136 27 C 9.833621 8.643045 10.204332 2.183605 2.223497 28 H 9.889184 7.271099 9.127204 7.397555 6.147103 29 H 10.044324 7.965773 9.877219 4.146460 2.824978 30 H 6.335564 5.243366 6.452676 4.730644 4.510734 31 H 10.821954 10.256068 11.556449 3.889756 4.305473 32 H 9.333588 9.128523 10.222639 2.744480 3.822476 33 H 10.550592 9.032882 10.754554 3.068028 2.464048 34 H 9.914970 9.018215 10.415043 4.070164 3.889478 35 H 8.960737 8.834254 9.848419 3.992023 4.506282 36 H 10.904459 8.261428 10.321283 6.358064 4.867420 37 H 7.645318 5.698804 7.131915 6.762716 6.010700 38 H 10.300510 9.139587 10.686811 2.430291 2.704217 39 O 5.965691 6.087984 6.828059 2.446276 3.949573 40 O 4.774710 6.050129 6.202959 4.160197 5.386008 41 C 6.119919 7.096331 7.430136 3.504525 5.166879 42 C 5.844913 7.258670 7.407109 4.096778 5.620522 43 H 5.660478 7.020007 7.080251 4.381251 5.984426 44 H 7.195331 8.049477 8.484660 3.522242 5.279638 45 H 5.861456 7.886080 7.711788 5.161945 6.711559 46 H 6.776239 7.903506 8.247120 3.875348 5.365391 26 27 28 29 30 26 C 0.000000 27 C 1.530845 0.000000 28 H 7.654616 7.281986 0.000000 29 H 3.868653 3.221011 4.274861 0.000000 30 H 5.424409 5.488623 4.282421 4.295691 0.000000 31 H 1.088952 2.188842 8.227953 4.349046 6.314602 32 H 1.093053 2.159011 8.400432 4.787665 5.674077 33 H 2.157708 1.092938 6.809676 2.560673 5.698124 34 H 2.176766 2.830620 5.962826 2.755231 4.412502 35 H 2.223529 3.429279 6.948288 4.227899 4.265633 36 H 6.263305 5.675737 2.472174 2.461367 4.949913 37 H 7.331458 7.212599 2.471120 4.948434 2.474024 38 H 2.186557 1.089115 8.240156 4.133708 6.436362 39 O 4.560292 4.458298 8.599726 6.191143 4.970489 40 O 5.301316 5.730540 8.350859 6.794419 4.135160 41 C 4.967483 5.210181 9.704884 7.244321 5.830320 42 C 4.912253 5.505243 9.311365 7.183942 5.210767 43 H 6.051000 6.215077 10.437330 8.185513 6.500946 44 H 4.659496 4.947734 10.253446 7.392361 6.548522 45 H 5.803866 6.508381 10.217511 8.223647 6.032729 46 H 4.058750 4.879593 9.044333 6.654976 5.108775 31 32 33 34 35 31 H 0.000000 32 H 1.762816 0.000000 33 H 2.474907 3.056250 0.000000 34 H 2.450356 3.063668 2.695546 0.000000 35 H 2.687073 2.471047 3.819023 1.769339 0.000000 36 H 6.668390 7.181286 4.946904 4.722934 6.168098 37 H 8.091306 7.806845 7.099400 5.847374 6.198894 38 H 2.603405 2.476511 1.759954 3.850667 4.309567 39 O 5.572612 3.931052 5.426280 5.698028 4.895448 40 O 6.255332 4.713155 6.588683 5.792227 4.536819 41 C 5.857565 4.101644 6.253963 6.273174 5.139705 42 C 5.761837 4.097551 6.477644 5.840334 4.429191 43 H 6.937337 5.178989 7.255503 7.340902 6.197624 44 H 5.428933 3.683949 6.033979 6.270539 5.170688 45 H 6.565877 4.929130 7.489817 6.725525 5.187068 46 H 4.824657 3.238711 5.824496 4.999010 3.488772 36 37 38 39 40 36 H 0.000000 37 H 4.284496 0.000000 38 H 6.544129 8.199905 0.000000 39 O 8.155751 7.286722 4.617303 0.000000 40 O 8.454179 6.528023 6.223198 2.431562 0.000000 41 C 9.291437 8.251083 5.290829 1.413488 2.324051 42 C 9.113749 7.669703 5.830691 2.345874 1.398172 43 H 10.152110 8.865685 6.230775 2.060184 2.766387 44 H 9.597693 8.977016 4.852089 2.059542 3.268954 45 H 10.121515 8.453481 6.793184 3.287037 2.055882 46 H 8.676844 7.568886 5.265330 2.793757 2.065062 41 42 43 44 45 41 C 0.000000 42 C 1.526951 0.000000 43 H 1.095897 2.167531 0.000000 44 H 1.092900 2.192508 1.776378 0.000000 45 H 2.186380 1.093314 2.414045 2.711504 0.000000 46 H 2.167661 1.100717 3.054860 2.414764 1.775655 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2927765 0.1842561 0.1263099 Leave Link 202 at Tue Mar 13 11:54:16 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2336.0248679653 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035813980 Hartrees. Nuclear repulsion after empirical dispersion term = 2336.0212865673 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3707 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.15% GePol: Cavity surface area = 400.747 Ang**2 GePol: Cavity volume = 505.205 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085015835 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2336.0127849838 Hartrees. Leave Link 301 at Tue Mar 13 11:54:16 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= 61075 NPrTT= 188181 LenC2= 52141 LenP2D= 111293. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 11:54:20 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 11:54:20 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000087 0.000050 0.000226 Rot= 1.000000 -0.000028 0.000017 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= -1555.75164496325 Leave Link 401 at Tue Mar 13 11:54:30 2018, MaxMem= 3087007744 cpu: 120.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 9.31D-15 for 2481 399. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 8.69D-10 for 2238 2227. Iteration 2 A*A^-1 deviation from unit magnitude is 9.77D-15 for 283. Iteration 2 A*A^-1 deviation from orthogonality is 1.39D-14 for 2043 135. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 34. Iteration 2 A^-1*A deviation from orthogonality is 7.19D-16 for 1919 37. E= -1556.37247858542 DIIS: error= 3.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37247858542 IErMin= 1 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-05 BMatP= 7.95D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=9.20D-04 OVMax= 1.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 E= -1556.37258733199 Delta-E= -0.000108746572 Rises=F Damp=F DIIS: error= 8.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37258733199 IErMin= 2 ErrMin= 8.94D-05 ErrMax= 8.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 7.95D-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= 0.272 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=1.68D-04 DE=-1.09D-04 OVMax= 6.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.79D-06 CP: 1.00D+00 1.14D+00 E= -1556.37259337045 Delta-E= -0.000006038461 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37259337045 IErMin= 3 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 2.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.445D+00 0.613D+00 Coeff: -0.581D-01 0.445D+00 0.613D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.48D-04 DE=-6.04D-06 OVMax= 1.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.15D+00 8.60D-01 E= -1556.37259413222 Delta-E= -0.000000761771 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37259413222 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.107D+00 0.288D+00 0.816D+00 Coeff: 0.194D-02-0.107D+00 0.288D+00 0.816D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=4.71D-05 DE=-7.62D-07 OVMax= 9.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 1.16D+00 1.04D+00 9.07D-01 E= -1556.37259434092 Delta-E= -0.000000208704 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37259434092 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.478D-01 0.515D-01 0.221D+00 0.773D+00 Coeff: 0.278D-02-0.478D-01 0.515D-01 0.221D+00 0.773D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=5.89D-06 DE=-2.09D-07 OVMax= 1.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 1.16D+00 1.05D+00 9.37D-01 9.94D-01 E= -1556.37259434595 Delta-E= -0.000000005025 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37259434595 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-10 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.106D-01-0.553D-02 0.176D-01 0.337D+00 0.661D+00 Coeff: 0.102D-02-0.106D-01-0.553D-02 0.176D-01 0.337D+00 0.661D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=2.41D-06 DE=-5.02D-09 OVMax= 1.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 1.00D+00 1.16D+00 1.06D+00 9.44D-01 1.06D+00 CP: 8.92D-01 E= -1556.37259434683 Delta-E= -0.000000000886 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37259434683 IErMin= 7 ErrMin= 3.96D-07 ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-11 BMatP= 9.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-04 0.346D-02-0.109D-01-0.285D-01 0.191D-01 0.262D+00 Coeff-Com: 0.755D+00 Coeff: -0.180D-04 0.346D-02-0.109D-01-0.285D-01 0.191D-01 0.262D+00 Coeff: 0.755D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=8.88D-07 DE=-8.86D-10 OVMax= 3.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.16D+00 1.06D+00 9.46D-01 1.08D+00 CP: 9.86D-01 9.09D-01 E= -1556.37259434700 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37259434700 IErMin= 8 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-12 BMatP= 9.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.797D-04 0.238D-02-0.461D-02-0.143D-01-0.145D-01 0.727D-01 Coeff-Com: 0.342D+00 0.617D+00 Coeff: -0.797D-04 0.238D-02-0.461D-02-0.143D-01-0.145D-01 0.727D-01 Coeff: 0.342D+00 0.617D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=2.71D-07 DE=-1.69D-10 OVMax= 8.17D-07 Error on total polarization charges = 0.01685 SCF Done: E(RM062X) = -1556.37259435 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0037 KE= 1.550698783154D+03 PE=-8.330228444937D+03 EE= 2.887144282453D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.33 (included in total energy above) Leave Link 502 at Tue Mar 13 12:14:18 2018, MaxMem= 3087007744 cpu: 14177.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 12:14:18 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56802111D+02 Leave Link 801 at Tue Mar 13 12:14:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 12:14:18 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 Tue Mar 13 12:14:19 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 12:14:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 12:14:19 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= 61075 NPrTT= 188181 LenC2= 52141 LenP2D= 111293. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 296 Leave Link 701 at Tue Mar 13 12:14:45 2018, MaxMem= 3087007744 cpu: 311.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 12:14:45 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 Tue Mar 13 12:20:32 2018, MaxMem= 3087007744 cpu: 4161.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21718774D+00 1.40484845D+00 5.20455138D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000227762 0.000056122 -0.000018494 2 6 -0.000108660 0.000028372 -0.000064944 3 6 -0.000056973 0.000000845 0.000024310 4 6 -0.000152638 0.000050861 -0.000190203 5 6 -0.000050247 0.000007958 -0.000005353 6 6 -0.000146828 0.000058954 -0.000220272 7 6 -0.000094766 0.000028435 -0.000128339 8 8 -0.000157045 0.000035122 -0.000150201 9 14 0.000037211 -0.000342207 -0.000388158 10 1 -0.000000526 -0.000016458 -0.000015737 11 6 -0.000186980 0.000064082 0.000155789 12 6 0.000075458 -0.000034252 0.000074953 13 6 0.000054395 -0.000040094 -0.000023922 14 6 0.000075846 0.000106916 0.000124953 15 6 0.000078639 0.000005034 0.000015042 16 6 0.000132723 0.000262278 0.000340527 17 6 0.000137385 0.000154057 0.000223500 18 6 0.000152590 0.000311193 0.000376938 19 1 0.000004452 0.000006572 0.000007845 20 1 -0.000000165 -0.000009825 -0.000007070 21 1 0.000020355 0.000033225 0.000036440 22 1 0.000013683 0.000015349 0.000020859 23 1 0.000027919 0.000032615 0.000047083 24 1 0.000009335 -0.000004123 0.000002452 25 1 0.000013137 -0.000006525 0.000004485 26 6 -0.000095726 0.000025122 0.000263124 27 6 0.000048761 -0.000029358 0.000241437 28 1 -0.000007459 0.000002567 -0.000012684 29 1 -0.000004271 -0.000000425 0.000011245 30 1 -0.000014149 0.000006415 -0.000022769 31 1 -0.000015686 0.000004124 0.000029083 32 1 -0.000008111 0.000002564 0.000019323 33 1 0.000003374 -0.000002958 0.000024009 34 1 -0.000017191 0.000005917 0.000016028 35 1 -0.000023553 0.000010033 0.000008121 36 1 -0.000002664 -0.000001977 0.000006407 37 1 -0.000012741 0.000005327 -0.000027909 38 1 0.000009955 -0.000003600 0.000027568 39 8 0.000160288 -0.000187398 -0.000184332 40 8 0.000015547 -0.000266314 -0.000271647 41 6 0.000178235 -0.000161545 -0.000155154 42 6 0.000082909 -0.000163795 -0.000162929 43 1 0.000021191 -0.000018512 -0.000016406 44 1 0.000018980 -0.000006571 -0.000008947 45 1 0.000008982 -0.000015314 -0.000016079 46 1 0.000002789 -0.000008805 -0.000009970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388158 RMS 0.000113433 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 12:20:32 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 41 Step number 1 out of a maximum of 500 Point Number: 41 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.790218 -0.033674 0.327073 2 6 1.782441 1.750576 0.456376 3 6 2.881700 2.489594 0.019887 4 6 0.684173 2.390875 1.021409 5 6 2.880450 3.867756 0.154375 6 6 0.690886 3.772570 1.156172 7 6 1.785972 4.507361 0.725964 8 8 0.438135 -0.589652 0.797950 9 14 -0.950078 -1.092444 -0.278428 10 1 -0.338834 -0.168325 -1.337594 11 6 3.146785 -0.750771 1.289676 12 6 2.358005 -0.608804 -1.298990 13 6 -2.635908 -0.201746 -0.426972 14 6 -3.818753 -0.704707 0.130563 15 6 -2.748923 0.924783 -1.245187 16 6 -5.052191 -0.124552 -0.136185 17 6 -3.975638 1.525007 -1.506260 18 6 -5.134368 0.992928 -0.958317 19 1 -3.760489 -1.573917 0.772231 20 1 -1.853403 1.332281 -1.703435 21 1 -5.953265 -0.545313 0.294424 22 1 -4.029319 2.398023 -2.145716 23 1 -6.095757 1.444979 -1.170372 24 1 1.667059 -1.402379 -1.594721 25 1 2.305481 0.178950 -2.048136 26 6 3.755315 -1.796913 0.344667 27 6 3.768279 -1.165507 -1.049839 28 1 1.788264 5.584530 0.832672 29 1 3.738005 1.994267 -0.425485 30 1 -0.168070 1.810742 1.352676 31 1 4.751194 -2.089776 0.673714 32 1 3.129727 -2.693196 0.335710 33 1 4.505926 -0.359560 -1.078816 34 1 3.869581 0.037967 1.510200 35 1 2.774539 -1.149496 2.232261 36 1 3.731001 4.443880 -0.185333 37 1 -0.161695 4.272725 1.596389 38 1 4.038124 -1.884902 -1.821737 39 8 -0.495818 -2.461815 -1.165974 40 8 -1.494550 -2.091727 1.019904 41 6 -0.760536 -3.683481 -0.506121 42 6 -0.865235 -3.339559 0.977906 43 1 -1.706234 -4.102175 -0.868531 44 1 0.038442 -4.399176 -0.715514 45 1 -1.445960 -4.082380 1.531361 46 1 0.138748 -3.288281 1.426200 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26787 NET REACTION COORDINATE UP TO THIS POINT = 10.95252 # 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 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 13 12:20:33 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 1.787524 -0.032981 0.326905 2 6 0 1.779080 1.751376 0.454264 3 6 0 2.879939 2.489686 0.020587 4 6 0 0.679255 2.392446 1.015375 5 6 0 2.878829 3.867931 0.154118 6 6 0 0.686093 3.774255 1.149148 7 6 0 1.782824 4.508328 0.721896 8 8 0 0.434310 -0.589020 0.794474 9 14 0 -0.949514 -1.096982 -0.283600 10 1 0 -0.338707 -0.174411 -1.344530 11 6 0 3.141054 -0.748689 1.294693 12 6 0 2.360408 -0.609976 -1.296688 13 6 0 -2.633800 -0.202938 -0.427790 14 6 0 -3.816116 -0.701686 0.134642 15 6 0 -2.746002 0.924723 -1.244568 16 6 0 -5.048366 -0.116040 -0.125624 17 6 0 -3.971449 1.530252 -1.499355 18 6 0 -5.129764 1.002607 -0.946249 19 1 0 -3.758408 -1.571716 0.775238 20 1 0 -1.850893 1.329088 -1.706398 21 1 0 -5.949156 -0.533419 0.308887 22 1 0 -4.024522 2.404059 -2.137784 23 1 0 -6.090251 1.458991 -1.153163 24 1 0 1.670420 -1.403889 -1.593744 25 1 0 2.310313 0.176928 -2.046904 26 6 0 3.752373 -1.796158 0.352973 27 6 0 3.769900 -1.166433 -1.042244 28 1 0 1.785204 5.585565 0.827916 29 1 0 3.737399 1.993734 -0.421872 30 1 0 -0.174225 1.812816 1.344367 31 1 0 4.747149 -2.088821 0.685534 32 1 0 3.126682 -2.692356 0.343093 33 1 0 4.507669 -0.360547 -1.069751 34 1 0 3.863283 0.040238 1.516376 35 1 0 2.765775 -1.146095 2.236642 36 1 0 3.730659 4.443482 -0.183353 37 1 0 -0.167672 4.275050 1.586345 38 1 0 4.042282 -1.886776 -1.812368 39 8 0 -0.492116 -2.466136 -1.170390 40 8 0 -1.494230 -2.097997 1.013516 41 6 0 -0.754948 -3.688446 -0.511093 42 6 0 -0.862693 -3.344665 0.972715 43 1 0 -1.699086 -4.109393 -0.874954 44 1 0 0.046067 -4.402236 -0.719271 45 1 0 -1.442934 -4.088491 1.525332 46 1 0 0.140482 -3.291597 1.422674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788916 0.000000 3 C 2.766054 1.394657 0.000000 4 C 2.754079 1.391199 2.417038 0.000000 5 C 4.054370 2.404026 1.384698 2.785130 0.000000 6 C 4.047750 2.401984 2.781497 1.388286 2.409762 7 C 4.558457 2.769915 2.402168 2.404361 1.390578 8 O 1.535900 2.720589 4.007298 2.999656 5.123489 9 Si 2.999365 4.012831 5.255610 4.064029 6.284757 10 H 2.708238 3.380730 4.395525 3.632376 5.379499 11 C 1.811324 2.968437 3.489785 4.000651 4.762652 12 C 1.815811 2.996624 3.407790 4.145654 4.735531 13 C 4.488492 4.906208 6.152446 4.449166 6.877476 14 C 5.646673 6.117670 7.418559 5.527902 8.105805 15 C 4.892810 4.903648 5.975027 4.358204 6.500579 16 C 6.851356 7.101939 8.346809 6.356102 8.876413 17 C 6.240569 6.077344 7.083238 5.356892 7.424624 18 C 7.109306 7.089021 8.203750 6.286837 8.576623 19 H 5.772874 6.466045 7.818705 5.955258 8.603980 20 H 4.384932 4.245408 5.168195 3.865284 5.681330 21 H 7.752869 8.060214 9.336766 7.279810 9.865554 22 H 6.767107 6.389563 7.234465 5.662867 7.419704 23 H 8.153276 8.037144 9.105181 7.169386 9.378506 24 H 2.362625 3.763223 4.385081 4.711908 5.683957 25 H 2.439741 3.002821 3.154020 4.116604 4.334883 26 C 2.640095 4.060682 4.386352 5.237102 5.734503 27 C 2.662536 3.836210 3.910096 5.143103 5.250725 28 H 5.640841 3.852358 3.381522 3.384416 2.144828 29 H 2.910370 2.159019 1.084885 3.402484 2.140448 30 H 2.879351 2.147432 3.396832 1.082883 3.867988 31 H 3.621391 4.859015 4.989124 6.061214 6.265454 32 H 2.977563 4.644905 5.197928 5.683052 6.567687 33 H 3.075245 3.772007 3.458637 5.155917 4.693719 34 H 2.393529 2.898271 3.033833 3.990228 4.180446 35 H 2.417249 3.542001 4.259441 4.285596 5.430482 36 H 4.906613 3.385653 2.140708 3.867139 1.082016 37 H 4.895724 3.382364 3.863555 2.141842 3.390898 38 H 3.618974 4.847252 4.885099 6.133338 6.191716 39 O 3.654982 5.058186 6.111413 5.454861 7.296438 40 O 3.937720 5.083797 6.416082 4.988800 7.446779 41 C 4.530875 6.078230 7.187796 6.431508 8.411045 42 C 4.290452 5.763453 6.996678 5.940865 8.166433 43 H 5.497094 6.943563 8.081913 7.176612 9.254944 44 H 4.818459 6.499804 7.488446 7.041139 8.785386 45 H 5.321583 6.755191 8.013982 6.838588 9.157648 46 H 3.812090 5.390212 6.549329 5.724030 7.769595 6 7 8 9 10 6 C 0.000000 7 C 1.387165 0.000000 8 O 4.384902 5.273208 0.000000 9 Si 5.334504 6.316344 1.826264 0.000000 10 H 4.781277 5.540673 2.311882 1.532905 0.000000 11 C 5.148305 5.459773 2.757204 4.398303 4.405001 12 C 5.292157 5.532208 2.843105 3.495584 2.734451 13 C 5.415394 6.559297 3.325100 1.912309 2.471574 14 C 6.429087 7.670544 4.302813 2.923797 3.815540 15 C 5.062508 6.100777 4.069828 2.870213 2.648237 16 C 7.045812 8.292661 5.579429 4.217557 4.865186 17 C 5.808857 6.849420 5.400341 4.184795 4.015802 18 C 6.774726 7.928219 6.043370 4.724602 4.949569 19 H 6.962242 8.226484 4.306385 3.039144 4.259136 20 H 4.535337 5.404449 3.893026 2.953414 2.162906 21 H 7.955414 9.239767 6.402150 5.066069 5.860018 22 H 5.905189 6.806687 6.118648 5.015073 4.567602 23 H 7.521962 8.648676 7.110383 5.806575 5.982046 24 H 5.941846 6.350523 2.809905 2.945288 2.368610 25 H 5.078740 5.167739 3.489913 3.919000 2.762983 26 C 6.408235 6.615268 3.558320 4.796021 4.716833 27 C 6.222738 6.266066 3.851376 4.780506 4.237468 28 H 2.142913 1.082444 6.320723 7.305518 6.512131 29 H 3.866371 3.384044 4.365835 5.615942 4.708162 30 H 2.150698 3.388701 2.538014 3.423197 3.347581 31 H 7.147222 7.232629 4.567477 5.863015 5.801040 32 H 6.958683 7.334801 3.446249 4.421916 4.604024 33 H 6.051821 5.860096 4.485508 5.562483 4.857726 34 H 4.916531 4.992328 3.560191 5.262718 5.087984 35 H 5.451382 5.935752 2.797482 4.489700 4.838055 36 H 3.390104 2.148893 6.094927 7.253331 6.263625 37 H 1.082059 2.146189 4.964738 5.741664 5.330759 38 H 7.216776 7.240511 4.636513 5.280050 4.726958 39 O 6.760985 7.576230 2.870979 1.694164 2.303446 40 O 6.265426 7.380221 2.458507 1.726631 3.255119 41 C 7.779776 8.668775 3.567251 2.608696 3.635426 42 C 7.287585 8.290427 3.050831 2.576421 3.961654 43 H 8.481626 9.430734 4.442003 3.160091 4.189895 44 H 8.411637 9.191923 4.121016 3.479324 4.291096 45 H 8.154572 9.217175 4.037882 3.530556 4.977494 46 H 7.092163 8.001700 2.790141 2.985933 4.195699 11 12 13 14 15 11 C 0.000000 12 C 2.709964 0.000000 13 C 6.050929 5.085546 0.000000 14 C 7.053378 6.340864 1.401053 0.000000 15 C 6.626130 5.332302 1.396902 2.385911 0.000000 16 C 8.335716 7.517000 2.434951 1.388942 2.763350 17 C 7.974208 6.686857 2.437520 2.770491 1.390432 18 C 8.746159 7.669805 2.819924 2.408031 2.403618 19 H 6.967768 6.531288 2.141395 1.081964 3.367015 20 H 6.184112 4.654340 2.143569 3.372769 1.085366 21 H 9.146041 8.463603 3.412256 2.146749 3.847023 22 H 8.547936 7.110498 3.413886 3.853959 2.149624 23 H 9.802186 8.701428 3.903233 3.390967 3.387889 24 H 3.306830 1.092989 4.618229 5.795040 5.004912 25 H 3.565553 1.088371 5.216329 6.562335 5.173903 26 C 1.535493 2.462920 6.628058 7.650331 7.223864 27 C 2.455857 1.536572 6.504864 7.690818 6.846229 28 H 6.494536 6.574917 7.389936 8.448961 6.822791 29 H 3.289849 3.072575 6.739257 8.039315 6.622243 30 H 4.189852 4.389699 3.640510 4.587976 3.755707 31 H 2.178662 3.436964 7.698991 8.692361 8.303858 32 H 2.164161 2.759051 6.322549 7.225556 7.077595 33 H 2.758421 2.173579 7.171996 8.417383 7.368733 34 H 1.092321 3.254956 6.786089 7.837909 7.217187 35 H 1.089052 3.596688 6.094601 6.923669 6.840088 36 H 5.430551 5.352993 7.883863 9.139348 7.446810 37 H 6.022515 6.210197 5.494625 6.339281 5.087883 38 H 3.429472 2.173671 7.022993 8.182280 7.369378 39 O 4.714466 3.405609 3.203176 3.983136 4.072276 40 O 4.835861 4.733865 2.639552 2.848379 3.975263 41 C 5.204024 4.449672 3.960530 4.325328 5.077757 42 C 4.782547 4.797613 3.868939 4.050977 5.166321 43 H 6.279224 5.376176 4.041540 4.136855 5.155092 44 H 5.194555 4.480047 4.990066 5.416613 6.037225 45 H 5.676303 5.876161 4.508921 4.363079 5.873895 46 H 3.935250 4.417475 4.545401 4.901157 5.763968 16 17 18 19 20 16 C 0.000000 17 C 2.399409 0.000000 18 C 1.389757 1.387814 0.000000 19 H 2.143487 3.852450 3.386927 0.000000 20 H 3.848516 2.140115 3.381629 4.267528 0.000000 21 H 1.083709 3.382277 2.146193 2.468789 4.932146 22 H 3.383481 1.083488 2.146015 4.935919 2.462990 23 H 2.149903 2.148079 1.083344 4.282687 4.277277 24 H 6.996857 6.359936 7.242443 5.925573 4.458867 25 H 7.610999 6.449174 7.566237 6.917487 4.331173 26 C 8.972450 8.611246 9.402841 7.525989 6.738305 27 C 8.927784 8.210332 9.160675 7.755186 6.185631 28 H 8.950711 7.416253 8.483392 9.053236 6.145042 29 H 9.040386 7.797572 8.937778 8.386455 5.772414 30 H 5.444135 4.752421 5.519123 4.962392 3.514594 31 H 10.025067 9.689447 10.477264 8.521734 7.806254 32 H 8.584201 8.462181 9.136961 6.989066 6.719277 33 H 9.605673 8.697995 9.734144 8.555638 6.609954 34 H 9.063006 8.526301 9.373664 7.825462 6.685747 35 H 8.228130 8.155409 8.779935 6.699390 6.556502 36 H 9.892616 8.339139 9.535655 9.653374 6.570603 37 H 6.784813 5.614640 6.461058 6.909122 4.728010 38 H 9.413846 8.717451 9.655316 8.224702 6.714352 39 O 5.232007 5.308964 5.795705 3.905652 4.066609 40 O 4.225835 5.061159 5.164449 2.336718 4.389767 41 C 5.598581 6.209457 6.429181 3.893066 5.273092 42 C 5.399095 6.288109 6.386634 3.401104 5.477057 43 H 5.265552 6.112210 6.156881 3.661113 5.503765 44 H 6.684096 7.207176 7.486860 4.971864 6.117267 45 H 5.612946 6.863847 6.754310 3.501174 6.321445 46 H 6.277383 6.978285 7.199131 4.310279 5.925149 21 22 23 24 25 21 H 0.000000 22 H 4.280091 0.000000 23 H 2.475317 2.475856 0.000000 24 H 7.901623 6.872322 8.283610 0.000000 25 H 8.618188 6.715543 8.544702 1.764597 0.000000 26 C 9.783461 9.182907 10.475766 2.877171 3.425202 27 C 9.832919 8.643011 10.204299 2.183656 2.223590 28 H 9.875812 7.257429 9.109120 7.397979 6.147657 29 H 10.037422 7.959908 9.869318 4.146026 2.824550 30 H 6.318770 5.224915 6.431345 4.731005 4.511073 31 H 10.815363 10.251796 11.550628 3.889795 4.305578 32 H 9.329148 9.125126 10.218822 2.744483 3.822477 33 H 10.548730 9.032277 10.753305 3.068080 2.464158 34 H 9.903084 9.008774 10.402506 4.070258 3.889391 35 H 8.946599 8.823114 9.833944 3.992258 4.506284 36 H 10.895441 8.253598 10.310091 6.358108 4.867615 37 H 7.627505 5.678472 7.107182 6.763276 6.011282 38 H 10.303403 9.142783 10.690974 2.430371 2.704366 39 O 5.975193 6.093648 6.837107 2.446254 3.950655 40 O 4.773968 6.049924 6.202425 4.158677 5.386650 41 C 6.132403 7.103158 7.441359 3.503390 5.166784 42 C 5.849434 7.260867 7.410926 4.095117 5.620292 43 H 5.679099 7.030466 7.096946 4.380636 5.985089 44 H 7.208852 8.056520 8.496861 3.520413 5.278083 45 H 5.867224 7.888993 7.716635 5.160300 6.711299 46 H 6.777297 7.903456 8.247731 3.873361 5.364401 26 27 28 29 30 26 C 0.000000 27 C 1.530847 0.000000 28 H 7.654095 7.281896 0.000000 29 H 3.868319 3.220648 4.274844 0.000000 30 H 5.424549 5.488895 4.282490 4.295712 0.000000 31 H 1.088958 2.188843 8.227369 4.348931 6.314805 32 H 1.093050 2.159011 8.399917 4.787232 5.674074 33 H 2.157683 1.092937 6.809494 2.560411 5.698387 34 H 2.176731 2.830427 5.961799 2.754777 4.412833 35 H 2.223548 3.429253 6.947034 4.227325 4.265550 36 H 6.262685 5.675419 2.472209 2.461341 4.949995 37 H 7.331271 7.212745 2.471111 4.948426 2.474104 38 H 2.186540 1.089117 8.240230 4.133376 6.436684 39 O 4.559078 4.457626 8.602867 6.191892 4.973379 40 O 5.296627 5.727567 8.356211 6.795038 4.140814 41 C 4.964202 5.207391 9.708378 7.244054 5.834712 42 C 4.907218 5.501425 9.315651 7.183609 5.216486 43 H 6.047914 6.212793 10.441851 8.185891 6.505625 44 H 4.655970 4.943851 10.255465 7.390725 6.552405 45 H 5.798313 6.504191 10.222261 8.223194 6.038857 46 H 4.052943 4.874917 9.047809 6.653937 5.114705 31 32 33 34 35 31 H 0.000000 32 H 1.762792 0.000000 33 H 2.474937 3.056237 0.000000 34 H 2.450390 3.063698 2.695165 0.000000 35 H 2.687100 2.471175 3.818837 1.769376 0.000000 36 H 6.667773 7.180676 4.946528 4.721781 6.166907 37 H 8.091093 7.806612 7.099466 5.846976 6.198130 38 H 2.603301 2.476549 1.759955 3.850450 4.309589 39 O 5.571061 3.929059 5.426001 5.698257 4.895327 40 O 6.249997 4.706969 6.586465 5.790325 4.533189 41 C 5.853528 4.097424 6.251571 6.272302 5.138977 42 C 5.755862 4.091094 6.474366 5.838492 4.426851 43 H 6.933381 5.174907 7.253661 7.340153 6.196624 44 H 5.424531 3.680013 6.030255 6.269357 5.170753 45 H 6.559045 4.922222 7.486100 6.723275 5.184293 46 H 4.817823 3.231404 5.820271 4.996914 3.486816 36 37 38 39 40 36 H 0.000000 37 H 4.284528 0.000000 38 H 6.543926 8.200187 0.000000 39 O 8.157750 7.290298 4.616119 0.000000 40 O 8.457121 6.534801 6.219581 2.430885 0.000000 41 C 9.292811 8.255993 5.287035 1.413433 2.323897 42 C 9.115405 7.675914 5.825882 2.345642 1.398100 43 H 10.154413 8.871421 6.227525 2.060182 2.766586 44 H 9.597403 8.980916 4.846868 2.059522 3.268727 45 H 10.123251 8.460428 6.787884 3.286792 2.055882 46 H 8.677564 7.574688 5.259568 2.793840 2.065036 41 42 43 44 45 41 C 0.000000 42 C 1.526919 0.000000 43 H 1.095896 2.167543 0.000000 44 H 1.092913 2.192514 1.776387 0.000000 45 H 2.186409 1.093317 2.414005 2.711789 0.000000 46 H 2.167658 1.100746 3.054815 2.414614 1.775609 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2923549 0.1846528 0.1263549 Leave Link 202 at Tue Mar 13 12:20:34 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2336.2106573568 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035828220 Hartrees. Nuclear repulsion after empirical dispersion term = 2336.2070745348 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3704 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 400.754 Ang**2 GePol: Cavity volume = 505.242 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084991658 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2336.1985753690 Hartrees. Leave Link 301 at Tue Mar 13 12:20:34 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= 61075 NPrTT= 188181 LenC2= 52142 LenP2D= 111308. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 12:20:37 2018, MaxMem= 3087007744 cpu: 38.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 12:20:38 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000087 0.000049 0.000233 Rot= 1.000000 -0.000031 0.000018 -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= -1555.75172282993 Leave Link 401 at Tue Mar 13 12:20:47 2018, MaxMem= 3087007744 cpu: 117.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 9.15D-15 for 1396 732. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 6.11D-08 for 2258 2223. Iteration 2 A*A^-1 deviation from unit magnitude is 1.55D-14 for 2553. Iteration 2 A*A^-1 deviation from orthogonality is 1.37D-14 for 2088 4. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 559. Iteration 2 A^-1*A deviation from orthogonality is 1.10D-15 for 2961 238. E= -1556.37258129295 DIIS: error= 3.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37258129295 IErMin= 1 ErrMin= 3.64D-04 ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-05 BMatP= 7.76D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=9.15D-04 OVMax= 1.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 E= -1556.37268756696 Delta-E= -0.000106274008 Rises=F Damp=F DIIS: error= 8.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37268756696 IErMin= 2 ErrMin= 8.96D-05 ErrMax= 8.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 7.76D-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= 0.272 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=1.25D-04 DE=-1.06D-04 OVMax= 6.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 1.14D+00 E= -1556.37269382074 Delta-E= -0.000006253785 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37269382074 IErMin= 3 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-01 0.214D+00 0.822D+00 Coeff: -0.352D-01 0.214D+00 0.822D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=9.80D-05 DE=-6.25D-06 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.15D+00 1.05D+00 E= -1556.37269410209 Delta-E= -0.000000281350 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37269410209 IErMin= 4 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 3.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-02-0.123D+00 0.490D+00 0.629D+00 Coeff: 0.388D-02-0.123D+00 0.490D+00 0.629D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.66D-07 MaxDP=4.99D-05 DE=-2.81D-07 OVMax= 7.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.16D+00 1.20D+00 7.00D-01 E= -1556.37269430611 Delta-E= -0.000000204021 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37269430611 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 2.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.393D-01 0.695D-01 0.140D+00 0.827D+00 Coeff: 0.255D-02-0.393D-01 0.695D-01 0.140D+00 0.827D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.53D-08 MaxDP=3.72D-06 DE=-2.04D-07 OVMax= 1.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.55D-08 CP: 1.00D+00 1.16D+00 1.21D+00 7.33D-01 1.03D+00 E= -1556.37269430958 Delta-E= -0.000000003472 Rises=F Damp=F DIIS: error= 6.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37269430958 IErMin= 6 ErrMin= 6.76D-07 ErrMax= 6.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03-0.511D-02-0.139D-01 0.235D-02 0.324D+00 0.692D+00 Coeff: 0.689D-03-0.511D-02-0.139D-01 0.235D-02 0.324D+00 0.692D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=1.85D-06 DE=-3.47D-09 OVMax= 7.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.16D+00 1.22D+00 7.38D-01 1.09D+00 CP: 9.10D-01 E= -1556.37269431005 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37269431005 IErMin= 7 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-11 BMatP= 5.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.469D-02-0.195D-01-0.238D-01 0.129D-01 0.327D+00 Coeff-Com: 0.699D+00 Coeff: -0.116D-03 0.469D-02-0.195D-01-0.238D-01 0.129D-01 0.327D+00 Coeff: 0.699D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=7.22D-07 DE=-4.62D-10 OVMax= 2.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 1.00D+00 1.16D+00 1.22D+00 7.39D-01 1.11D+00 CP: 1.03D+00 8.91D-01 E= -1556.37269431007 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37269431007 IErMin= 8 ErrMin= 6.23D-08 ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-12 BMatP= 9.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-04 0.219D-02-0.738D-02-0.989D-02-0.853D-02 0.103D+00 Coeff-Com: 0.286D+00 0.635D+00 Coeff: -0.782D-04 0.219D-02-0.738D-02-0.989D-02-0.853D-02 0.103D+00 Coeff: 0.286D+00 0.635D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.84D-09 MaxDP=1.37D-07 DE=-1.82D-11 OVMax= 5.88D-07 Error on total polarization charges = 0.01685 SCF Done: E(RM062X) = -1556.37269431 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0037 KE= 1.550698378927D+03 PE=-8.330596756205D+03 EE= 2.887327107598D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.33 (included in total energy above) Leave Link 502 at Tue Mar 13 12:40:27 2018, MaxMem= 3087007744 cpu: 14092.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 12:40:28 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56780082D+02 Leave Link 801 at Tue Mar 13 12:40:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 12:40:28 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 Tue Mar 13 12:40:28 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 12:40:28 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 12:40:28 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= 61075 NPrTT= 188181 LenC2= 52142 LenP2D= 111308. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 297 Leave Link 701 at Tue Mar 13 12:40:55 2018, MaxMem= 3087007744 cpu: 312.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 12:40:55 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 Tue Mar 13 12:46:41 2018, MaxMem= 3087007744 cpu: 4148.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21688304D+00 1.41116903D+00 5.30141668D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000211002 0.000046943 -0.000009665 2 6 -0.000105966 0.000028304 -0.000064165 3 6 -0.000056413 0.000000804 0.000021821 4 6 -0.000147987 0.000040250 -0.000191418 5 6 -0.000059948 0.000009961 -0.000006252 6 6 -0.000149745 0.000051672 -0.000220499 7 6 -0.000099436 0.000023690 -0.000129509 8 8 -0.000150696 0.000021050 -0.000149611 9 14 0.000042272 -0.000323243 -0.000367154 10 1 -0.000001881 -0.000015888 -0.000014131 11 6 -0.000175603 0.000062334 0.000153959 12 6 0.000081399 -0.000037273 0.000075638 13 6 0.000037275 -0.000039391 -0.000018696 14 6 0.000065086 0.000111244 0.000112330 15 6 0.000062555 0.000015741 0.000012237 16 6 0.000143349 0.000243166 0.000333987 17 6 0.000140246 0.000144716 0.000226819 18 6 0.000152456 0.000311474 0.000363381 19 1 0.000002931 0.000006566 0.000007098 20 1 -0.000008511 -0.000009826 -0.000003764 21 1 0.000028431 0.000033736 0.000032962 22 1 0.000014488 0.000014810 0.000021369 23 1 0.000042549 0.000026240 0.000048570 24 1 0.000009791 -0.000003575 0.000003931 25 1 0.000013126 -0.000007933 0.000007566 26 6 -0.000084696 0.000026811 0.000257469 27 6 0.000045797 -0.000030535 0.000238128 28 1 -0.000007969 0.000002411 -0.000012751 29 1 -0.000007756 0.000001432 0.000012328 30 1 -0.000010784 0.000006126 -0.000022609 31 1 -0.000018076 0.000005804 0.000027980 32 1 -0.000006363 0.000002371 0.000019354 33 1 0.000003075 -0.000003045 0.000023350 34 1 -0.000017596 0.000006223 0.000015298 35 1 -0.000020994 0.000010797 0.000004890 36 1 -0.000005402 -0.000001904 0.000006856 37 1 -0.000009759 0.000003300 -0.000029363 38 1 0.000008353 -0.000001597 0.000029872 39 8 0.000149968 -0.000173253 -0.000181601 40 8 0.000015746 -0.000258436 -0.000266095 41 6 0.000170695 -0.000150468 -0.000156038 42 6 0.000080198 -0.000157761 -0.000162973 43 1 0.000022899 -0.000015887 -0.000015115 44 1 0.000015486 -0.000004445 -0.000008514 45 1 0.000008379 -0.000014835 -0.000016048 46 1 0.000000034 -0.000008676 -0.000011224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367154 RMS 0.000110083 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 12:46:41 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 42 Step number 1 out of a maximum of 500 Point Number: 42 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.787524 -0.032981 0.326905 2 6 1.779080 1.751376 0.454264 3 6 2.879939 2.489686 0.020587 4 6 0.679255 2.392446 1.015375 5 6 2.878829 3.867931 0.154118 6 6 0.686093 3.774255 1.149148 7 6 1.782824 4.508328 0.721896 8 8 0.434310 -0.589020 0.794474 9 14 -0.949514 -1.096982 -0.283600 10 1 -0.338707 -0.174411 -1.344530 11 6 3.141054 -0.748689 1.294693 12 6 2.360408 -0.609976 -1.296688 13 6 -2.633800 -0.202938 -0.427790 14 6 -3.816116 -0.701686 0.134642 15 6 -2.746002 0.924723 -1.244568 16 6 -5.048366 -0.116040 -0.125624 17 6 -3.971449 1.530252 -1.499355 18 6 -5.129764 1.002607 -0.946249 19 1 -3.758408 -1.571716 0.775238 20 1 -1.850893 1.329088 -1.706398 21 1 -5.949156 -0.533419 0.308887 22 1 -4.024522 2.404059 -2.137784 23 1 -6.090251 1.458991 -1.153163 24 1 1.670420 -1.403889 -1.593744 25 1 2.310313 0.176928 -2.046904 26 6 3.752373 -1.796158 0.352973 27 6 3.769900 -1.166433 -1.042244 28 1 1.785204 5.585565 0.827916 29 1 3.737399 1.993734 -0.421872 30 1 -0.174225 1.812816 1.344367 31 1 4.747149 -2.088821 0.685534 32 1 3.126682 -2.692356 0.343093 33 1 4.507669 -0.360547 -1.069751 34 1 3.863283 0.040238 1.516376 35 1 2.765775 -1.146095 2.236642 36 1 3.730659 4.443482 -0.183353 37 1 -0.167672 4.275050 1.586345 38 1 4.042282 -1.886776 -1.812368 39 8 -0.492116 -2.466136 -1.170390 40 8 -1.494230 -2.097997 1.013516 41 6 -0.754948 -3.688446 -0.511093 42 6 -0.862693 -3.344665 0.972715 43 1 -1.699086 -4.109393 -0.874954 44 1 0.046067 -4.402236 -0.719271 45 1 -1.442934 -4.088491 1.525332 46 1 0.140482 -3.291597 1.422674 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 11.22165 # 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 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 13 12:46:41 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 1.784938 -0.032390 0.326800 2 6 0 1.775722 1.752080 0.452119 3 6 0 2.878094 2.489791 0.021243 4 6 0 0.674275 2.393820 1.009245 5 6 0 2.876962 3.868122 0.153767 6 6 0 0.681072 3.775748 1.141961 7 6 0 1.779364 4.509213 0.717676 8 8 0 0.430645 -0.588607 0.791049 9 14 0 -0.948940 -1.101377 -0.288683 10 1 0 -0.338552 -0.180178 -1.351204 11 6 0 3.135489 -0.746556 1.299765 12 6 0 2.362909 -0.611261 -1.294285 13 6 0 -2.631722 -0.204069 -0.428559 14 6 0 -3.813466 -0.698720 0.138648 15 6 0 -2.743109 0.924781 -1.243818 16 6 0 -5.044457 -0.107618 -0.115138 17 6 0 -3.967219 1.535591 -1.492311 18 6 0 -5.125062 1.012290 -0.934130 19 1 0 -3.756337 -1.569626 0.778096 20 1 0 -1.848446 1.326106 -1.709141 21 1 0 -5.944918 -0.521689 0.323197 22 1 0 -4.019671 2.410251 -2.129623 23 1 0 -6.084583 1.472994 -1.135877 24 1 0 1.673878 -1.405523 -1.592631 25 1 0 2.315212 0.174784 -2.045562 26 6 0 3.749638 -1.795350 0.361383 27 6 0 3.771614 -1.167407 -1.034569 28 1 0 1.781715 5.586521 0.822969 29 1 0 3.736752 1.993299 -0.418278 30 1 0 -0.180354 1.814605 1.336000 31 1 0 4.743339 -2.087683 0.697432 32 1 0 3.123941 -2.691529 0.350675 33 1 0 4.509467 -0.361554 -1.060702 34 1 0 3.857079 0.042642 1.522537 35 1 0 2.757243 -1.142619 2.241096 36 1 0 3.729999 4.443188 -0.181467 37 1 0 -0.173929 4.277103 1.576091 38 1 0 4.046519 -1.888742 -1.802861 39 8 0 -0.488508 -2.470219 -1.174882 40 8 0 -1.493917 -2.104204 1.007132 41 6 0 -0.749490 -3.693209 -0.516235 42 6 0 -0.860214 -3.349725 0.967385 43 1 0 -1.692095 -4.116315 -0.881543 44 1 0 0.053497 -4.405120 -0.723288 45 1 0 -1.439987 -4.094585 1.519103 46 1 0 0.142157 -3.294951 1.418982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788889 0.000000 3 C 2.765819 1.394668 0.000000 4 C 2.754234 1.391188 2.417060 0.000000 5 C 4.054189 2.404033 1.384687 2.785182 0.000000 6 C 4.047829 2.401951 2.781474 1.388302 2.409770 7 C 4.558396 2.769894 2.402143 2.404396 1.390580 8 O 1.535908 2.720831 4.007386 3.000306 5.123770 9 Si 2.999273 4.014322 5.257255 4.066430 6.287225 10 H 2.710488 3.384634 4.399904 3.636345 5.384532 11 C 1.811265 2.968274 3.489242 4.000492 4.761869 12 C 1.815780 2.996681 3.407720 4.145872 4.735607 13 C 4.484075 4.901803 6.149576 4.443639 6.875132 14 C 5.641057 6.110949 7.413323 5.519199 8.100499 15 C 4.887354 4.896985 5.970558 4.348895 6.496283 16 C 6.844093 7.091903 8.338582 6.342344 8.867225 17 C 6.233382 6.067046 7.075285 5.342079 7.415732 18 C 7.101366 7.077414 8.194282 6.270378 8.565726 19 H 5.768231 6.460933 7.814561 5.949173 8.599973 20 H 4.380872 4.241119 5.166098 3.859243 5.679942 21 H 7.745328 8.049530 9.327687 7.265300 9.855187 22 H 6.759733 6.378492 7.225767 5.646760 7.409642 23 H 8.144629 8.023965 9.094086 7.150639 9.365314 24 H 2.362635 3.763221 4.384997 4.712110 5.684069 25 H 2.439715 3.002886 3.154009 4.116873 4.335130 26 C 2.639937 4.060645 4.386083 5.237054 5.734072 27 C 2.662418 3.836304 3.910014 5.143250 5.250628 28 H 5.640777 3.852338 3.381501 3.384444 2.144830 29 H 2.910006 2.159032 1.084885 3.402500 2.140428 30 H 2.879627 2.147414 3.396847 1.082889 3.868046 31 H 3.621288 4.859085 4.988951 6.061219 6.265025 32 H 2.977334 4.644744 5.197600 5.682901 6.567252 33 H 3.075153 3.772194 3.458635 5.156110 4.693631 34 H 2.393572 2.898279 3.033288 3.990206 4.179528 35 H 2.417130 3.541624 4.258727 4.285162 5.429438 36 H 4.906363 3.385660 2.140699 3.867189 1.082015 37 H 4.895878 3.382335 3.863533 2.141849 3.390901 38 H 3.618873 4.847375 4.885092 6.133540 6.191748 39 O 3.656038 5.059811 6.112809 5.457230 7.298374 40 O 3.937785 5.086207 6.418041 4.993324 7.449932 41 C 4.531625 6.079932 7.188723 6.434759 8.412715 42 C 4.290908 5.765593 6.997863 5.945142 8.168584 43 H 5.498026 6.945680 8.083458 7.180296 9.257396 44 H 4.818852 6.500673 7.488155 7.043623 8.785653 45 H 5.321951 6.757421 8.015200 6.843206 9.159961 46 H 3.812597 5.392205 6.549982 5.728276 7.771070 6 7 8 9 10 6 C 0.000000 7 C 1.387167 0.000000 8 O 4.385595 5.273726 0.000000 9 Si 5.337605 6.319424 1.825379 0.000000 10 H 4.785901 5.545828 2.312514 1.533014 0.000000 11 C 5.147843 5.459029 2.756795 4.396774 4.406515 12 C 5.292421 5.532428 2.843022 3.495682 2.736232 13 C 5.411107 6.556414 3.318645 1.912194 2.471937 14 C 6.420932 7.664045 4.295373 2.924082 3.816225 15 C 5.054203 6.094946 4.062480 2.869956 2.648464 16 C 7.031537 8.280896 5.570392 4.217930 4.866073 17 C 5.793471 6.837374 5.391397 4.184774 4.016342 18 C 6.757073 7.913787 6.033655 4.724848 4.950415 19 H 6.956724 8.221916 4.300394 3.039532 4.259782 20 H 4.530782 5.402093 3.887329 2.952877 2.162588 21 H 7.939905 9.226599 6.393057 5.066580 5.861023 22 H 5.887685 6.792758 6.109729 5.014976 4.568029 23 H 7.501021 8.631104 7.100102 5.806889 5.982994 24 H 5.942156 6.350806 2.809788 2.944819 2.368466 25 H 5.079139 5.168161 3.490088 3.920446 2.765971 26 C 6.408005 6.614865 3.557605 4.793831 4.717524 27 C 6.222821 6.266054 3.850969 4.779575 4.238908 28 H 2.142911 1.082445 6.321283 7.308914 6.517467 29 H 3.866348 3.384018 4.365667 5.616896 4.711948 30 H 2.150764 3.388765 2.538843 3.425387 3.350410 31 H 7.146987 7.232191 4.566762 5.860653 5.801819 32 H 6.958406 7.334389 3.445294 4.418792 4.603492 33 H 6.051909 5.860074 4.485234 5.562154 4.860101 34 H 4.916089 4.991488 3.560056 5.261855 5.090320 35 H 5.450588 5.934665 2.796895 4.487457 4.838890 36 H 3.390117 2.148906 6.095120 7.255768 6.268724 37 H 1.082060 2.146184 4.965575 5.745091 5.335120 38 H 7.216970 7.240644 4.636082 5.278947 4.727793 39 O 6.763711 7.578753 2.872315 1.694425 2.301710 40 O 6.270772 7.384811 2.459200 1.726788 3.255533 41 C 7.783408 8.671641 3.569351 2.609435 3.634203 42 C 7.292352 8.294132 3.053061 2.576945 3.961567 43 H 8.485938 9.434419 4.443907 3.161267 4.188775 44 H 8.414250 9.193493 4.123254 3.479724 4.289303 45 H 8.159857 9.221271 4.039952 3.531078 4.977390 46 H 7.096615 8.004826 2.793174 2.986365 4.196048 11 12 13 14 15 11 C 0.000000 12 C 2.710032 0.000000 13 C 6.045008 5.085433 0.000000 14 C 7.045456 6.341022 1.401043 0.000000 15 C 6.619750 5.332297 1.396910 2.385924 0.000000 16 C 8.325965 7.517521 2.434918 1.388938 2.763326 17 C 7.965698 6.687206 2.437527 2.770526 1.390426 18 C 8.736161 7.670420 2.819907 2.408048 2.403594 19 H 6.960376 6.531340 2.141383 1.081958 3.367022 20 H 6.179728 4.654139 2.143559 3.372766 1.085361 21 H 9.135537 8.464294 3.412226 2.146739 3.846999 22 H 8.539463 7.110883 3.413896 3.853995 2.149623 23 H 9.791245 8.702261 3.903215 3.390978 3.387867 24 H 3.307038 1.092990 4.619172 5.797227 5.006172 25 H 3.565519 1.088375 5.218274 6.564638 5.176089 26 C 1.535483 2.462990 6.624043 7.645439 7.220218 27 C 2.455786 1.536619 6.503690 7.689574 6.845630 28 H 6.493682 6.575185 7.387535 8.442665 6.817438 29 H 3.289376 3.072225 6.736913 8.035105 6.619051 30 H 4.189948 4.389922 3.632894 4.577112 3.743657 31 H 2.178671 3.437034 7.694634 8.686792 8.300018 32 H 2.164215 2.759090 6.318412 7.221070 7.074064 33 H 2.758233 2.173620 7.170843 8.415660 7.368042 34 H 1.092316 3.254938 6.780279 7.829561 7.210643 35 H 1.089055 3.596770 6.086779 6.913143 6.831738 36 H 5.429634 5.353014 7.882230 9.134854 7.443716 37 H 6.022104 6.210532 5.490015 6.330188 5.078448 38 H 3.429410 2.173741 7.023228 8.183212 7.370718 39 O 4.714684 3.405960 3.207149 3.989852 4.076028 40 O 4.833243 4.732917 2.639379 2.847798 3.975174 41 C 5.203237 4.448684 3.965424 4.334027 5.082296 42 C 4.780440 4.796129 3.870666 4.054174 5.167796 43 H 6.278451 5.375762 4.048921 4.149814 5.162220 44 H 5.193891 4.478033 4.994607 5.425287 6.041507 45 H 5.673834 5.874582 4.511069 4.367031 5.875875 46 H 3.933010 4.415399 4.545477 4.901695 5.763801 16 17 18 19 20 16 C 0.000000 17 C 2.399413 0.000000 18 C 1.389762 1.387807 0.000000 19 H 2.143499 3.852479 3.386948 0.000000 20 H 3.848493 2.140117 3.381617 4.267512 0.000000 21 H 1.083708 3.382272 2.146190 2.468804 4.932122 22 H 3.383489 1.083489 2.146017 4.935949 2.463005 23 H 2.149908 2.148067 1.083343 4.282705 4.277274 24 H 7.000254 6.362562 7.246035 5.927437 4.458938 25 H 7.613870 6.451886 7.569305 6.919517 4.332986 26 C 8.967252 8.607046 9.397951 7.520921 6.735658 27 C 8.927016 8.210071 9.160350 7.753553 6.185283 28 H 8.938673 7.404107 8.468444 9.048893 6.143353 29 H 9.034123 7.791933 8.930858 8.382847 5.771127 30 H 5.427729 4.734717 5.499758 4.954990 3.506287 31 H 10.019075 9.684881 10.471731 8.515831 7.803664 32 H 8.579995 8.458706 9.133184 6.984238 6.716313 33 H 9.603960 8.697107 9.732811 8.553604 6.609971 34 H 9.052177 8.516916 9.362387 7.817781 6.681619 35 H 8.215205 8.144294 8.766779 6.689501 6.550675 36 H 9.884600 8.331842 9.526262 9.649866 6.570314 37 H 6.768166 5.596430 6.440025 6.903236 4.722832 38 H 9.416297 8.720235 9.658601 8.224824 6.715254 39 O 5.240383 5.314952 5.803746 3.912020 4.067794 40 O 4.225184 5.060884 5.163937 2.335974 4.389858 41 C 5.609286 6.216660 6.439099 3.902055 5.274869 42 C 5.402870 6.290461 6.389981 3.404719 5.477571 43 H 5.281605 6.123175 6.171759 3.674387 5.507204 44 H 6.695335 7.214541 7.497350 4.980865 6.118516 45 H 5.617727 6.866907 6.758573 3.505708 6.322364 46 H 6.278023 6.978304 7.199517 4.311117 5.924678 21 22 23 24 25 21 H 0.000000 22 H 4.280091 0.000000 23 H 2.475312 2.475852 0.000000 24 H 7.905543 6.874953 8.287835 0.000000 25 H 8.621244 6.718268 8.548067 1.764603 0.000000 26 C 9.777939 9.179017 10.470710 2.877311 3.425258 27 C 9.832166 8.643083 10.204245 2.183720 2.223665 28 H 9.862092 7.243105 9.090480 7.398340 6.148170 29 H 10.030438 7.953907 9.861252 4.145666 2.824150 30 H 6.301924 5.206313 6.409899 4.731203 4.511300 31 H 10.808849 10.247633 11.544841 3.889901 4.305644 32 H 9.324868 9.122019 10.215186 2.744620 3.822531 33 H 10.546800 9.031704 10.751982 3.068124 2.464216 34 H 9.891210 8.999279 10.389886 4.070360 3.889234 35 H 8.932609 8.812073 9.819535 3.992526 4.506260 36 H 10.886171 8.245334 10.298494 6.358179 4.867827 37 H 7.609367 5.657490 7.081923 6.763684 6.011756 38 H 10.306200 9.146120 10.695109 2.430457 2.704527 39 O 5.984432 6.099150 6.845912 2.446223 3.951578 40 O 4.773210 6.049708 6.201859 4.157144 5.387225 41 C 6.144564 7.109805 7.452304 3.502120 5.166489 42 C 5.853800 7.262984 7.414605 4.093315 5.619906 43 H 5.697300 7.040693 7.113298 4.379933 5.985564 44 H 7.221991 8.063358 8.508730 3.518376 5.276294 45 H 5.872834 7.891823 7.721343 5.158498 6.710877 46 H 6.778215 7.903337 8.248206 3.871166 5.363235 26 27 28 29 30 26 C 0.000000 27 C 1.530843 0.000000 28 H 7.653614 7.281874 0.000000 29 H 3.868062 3.220418 4.274823 0.000000 30 H 5.424619 5.489084 4.282553 4.295712 0.000000 31 H 1.088958 2.188832 8.226809 4.348843 6.314932 32 H 1.093045 2.159012 8.399450 4.786903 5.674018 33 H 2.157647 1.092936 6.809439 2.560299 5.698620 34 H 2.176704 2.830250 5.960799 2.754325 4.413107 35 H 2.223561 3.429219 6.945795 4.226782 4.265425 36 H 6.262143 5.675234 2.472229 2.461317 4.950052 37 H 7.331069 7.212873 2.471095 4.948403 2.474182 38 H 2.186508 1.089115 8.240382 4.133192 6.436900 39 O 4.558228 4.457090 8.605602 6.192598 4.975863 40 O 5.292187 5.724679 8.361275 6.795676 4.146163 41 C 4.961273 5.204683 9.711532 7.243779 5.838725 42 C 4.902454 5.497651 9.319717 7.183318 5.221914 43 H 6.045180 6.210604 10.445944 8.186231 6.509890 44 H 4.652834 4.940048 10.257219 7.389124 6.555939 45 H 5.793013 6.500031 10.226817 8.222798 6.044728 46 H 4.047374 4.870248 9.051184 6.652986 5.120396 31 32 33 34 35 31 H 0.000000 32 H 1.762759 0.000000 33 H 2.474925 3.056216 0.000000 34 H 2.450416 3.063731 2.694830 0.000000 35 H 2.687121 2.471291 3.818668 1.769410 0.000000 36 H 6.667203 7.180158 4.946329 4.720655 6.165737 37 H 8.090862 7.806371 7.099579 5.846584 6.197369 38 H 2.603191 2.476558 1.759950 3.850248 4.309585 39 O 5.569930 3.927606 5.425796 5.698655 4.895542 40 O 6.244962 4.701117 6.584329 5.788588 4.529865 41 C 5.849946 4.093698 6.249240 6.271655 5.138634 42 C 5.750255 4.084978 6.471150 5.836883 4.424890 43 H 6.929886 5.171323 7.251876 7.339609 6.195995 44 H 5.420662 3.676604 6.026602 6.268457 5.171240 45 H 6.552581 4.915611 7.482441 6.721278 5.181903 46 H 4.811341 3.224350 5.816103 4.995087 3.485266 36 37 38 39 40 36 H 0.000000 37 H 4.284536 0.000000 38 H 6.543886 8.200436 0.000000 39 O 8.159527 7.293365 4.615077 0.000000 40 O 8.459929 6.541189 6.216021 2.430227 0.000000 41 C 9.294022 8.260446 5.283295 1.413376 2.323738 42 C 9.116984 7.681797 5.821062 2.345422 1.398028 43 H 10.156490 8.876613 6.224355 2.060170 2.766760 44 H 9.597019 8.984423 4.841679 2.059501 3.268495 45 H 10.124933 8.467072 6.782547 3.286554 2.055880 46 H 8.678297 7.580276 5.253736 2.793931 2.065003 41 42 43 44 45 41 C 0.000000 42 C 1.526883 0.000000 43 H 1.095890 2.167538 0.000000 44 H 1.092921 2.192511 1.776386 0.000000 45 H 2.186434 1.093319 2.413946 2.712056 0.000000 46 H 2.167651 1.100767 3.054756 2.414468 1.775562 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2919407 0.1850539 0.1264021 Leave Link 202 at Tue Mar 13 12:46:42 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2336.4094231053 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035843029 Hartrees. Nuclear repulsion after empirical dispersion term = 2336.4058388024 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3706 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 400.777 Ang**2 GePol: Cavity volume = 505.293 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084966847 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2336.3973421177 Hartrees. Leave Link 301 at Tue Mar 13 12:46:42 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= 61075 NPrTT= 188181 LenC2= 52146 LenP2D= 111324. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 12:46:46 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 12:46:46 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000086 0.000052 0.000232 Rot= 1.000000 -0.000033 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= -1555.75181582652 Leave Link 401 at Tue Mar 13 12:46:56 2018, MaxMem= 3087007744 cpu: 121.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 8.38D-15 for 1858 356. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2448. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-11 for 1408 1344. E= -1556.37268001503 DIIS: error= 3.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37268001503 IErMin= 1 ErrMin= 3.64D-04 ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-05 BMatP= 7.64D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=9.28D-04 OVMax= 1.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 E= -1556.37278493659 Delta-E= -0.000104921563 Rises=F Damp=F DIIS: error= 8.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37278493659 IErMin= 2 ErrMin= 8.85D-05 ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 7.64D-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= 0.272 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=1.24D-04 DE=-1.05D-04 OVMax= 6.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.14D+00 E= -1556.37279112495 Delta-E= -0.000006188360 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37279112495 IErMin= 3 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 2.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-01 0.207D+00 0.828D+00 Coeff: -0.346D-01 0.207D+00 0.828D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=9.68D-05 DE=-6.19D-06 OVMax= 1.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.16D+00 1.05D+00 E= -1556.37279139864 Delta-E= -0.000000273693 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37279139864 IErMin= 4 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-02-0.123D+00 0.494D+00 0.625D+00 Coeff: 0.389D-02-0.123D+00 0.494D+00 0.625D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=4.97D-05 DE=-2.74D-07 OVMax= 7.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 1.16D+00 1.20D+00 6.97D-01 E= -1556.37279159788 Delta-E= -0.000000199232 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37279159788 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.395D-01 0.706D-01 0.141D+00 0.825D+00 Coeff: 0.256D-02-0.395D-01 0.706D-01 0.141D+00 0.825D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=3.68D-06 DE=-1.99D-07 OVMax= 1.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.49D-08 CP: 1.00D+00 1.16D+00 1.22D+00 7.30D-01 1.03D+00 E= -1556.37279160102 Delta-E= -0.000000003145 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37279160102 IErMin= 6 ErrMin= 6.49D-07 ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.497D-02-0.141D-01 0.216D-02 0.319D+00 0.698D+00 Coeff: 0.679D-03-0.497D-02-0.141D-01 0.216D-02 0.319D+00 0.698D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=1.84D-06 DE=-3.14D-09 OVMax= 7.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 1.16D+00 1.22D+00 7.35D-01 1.09D+00 CP: 9.13D-01 E= -1556.37279160159 Delta-E= -0.000000000570 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37279160159 IErMin= 7 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-11 BMatP= 4.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.467D-02-0.196D-01-0.236D-01 0.133D-01 0.330D+00 Coeff-Com: 0.695D+00 Coeff: -0.115D-03 0.467D-02-0.196D-01-0.236D-01 0.133D-01 0.330D+00 Coeff: 0.695D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=7.28D-07 DE=-5.70D-10 OVMax= 2.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.99D-09 CP: 1.00D+00 1.16D+00 1.22D+00 7.36D-01 1.11D+00 CP: 1.03D+00 8.88D-01 E= -1556.37279160178 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37279160178 IErMin= 8 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 9.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-04 0.220D-02-0.749D-02-0.989D-02-0.850D-02 0.105D+00 Coeff-Com: 0.287D+00 0.632D+00 Coeff: -0.787D-04 0.220D-02-0.749D-02-0.989D-02-0.850D-02 0.105D+00 Coeff: 0.287D+00 0.632D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=1.31D-07 DE=-1.92D-10 OVMax= 5.95D-07 Error on total polarization charges = 0.01685 SCF Done: E(RM062X) = -1556.37279160 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550698437707D+03 PE=-8.330991438494D+03 EE= 2.887522867067D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.33 (included in total energy above) Leave Link 502 at Tue Mar 13 13:06:25 2018, MaxMem= 3087007744 cpu: 13958.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 13:06:25 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56454409D+02 Leave Link 801 at Tue Mar 13 13:06:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 13:06:25 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 Tue Mar 13 13:06:26 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 13:06:26 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 13:06:26 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= 61075 NPrTT= 188181 LenC2= 52146 LenP2D= 111324. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 298 Leave Link 701 at Tue Mar 13 13:06:52 2018, MaxMem= 3087007744 cpu: 310.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 13:06:52 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 Tue Mar 13 13:12:38 2018, MaxMem= 3087007744 cpu: 4142.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21662123D+00 1.41730680D+00 5.39807428D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000194764 0.000037101 -0.000004908 2 6 -0.000105149 0.000024273 -0.000062944 3 6 -0.000058863 0.000000731 0.000020067 4 6 -0.000145891 0.000033884 -0.000188807 5 6 -0.000066056 0.000010893 -0.000008708 6 6 -0.000152721 0.000045573 -0.000218811 7 6 -0.000105486 0.000019816 -0.000131347 8 8 -0.000137133 0.000012874 -0.000139547 9 14 0.000040402 -0.000305967 -0.000353443 10 1 -0.000001366 -0.000014215 -0.000013295 11 6 -0.000166178 0.000062055 0.000150688 12 6 0.000081859 -0.000039839 0.000076861 13 6 0.000035901 -0.000035345 -0.000017708 14 6 0.000061801 0.000108660 0.000107720 15 6 0.000059241 0.000019536 0.000016489 16 6 0.000141895 0.000234333 0.000322678 17 6 0.000137699 0.000143402 0.000225038 18 6 0.000150807 0.000302058 0.000354377 19 1 0.000002849 0.000006269 0.000006390 20 1 -0.000008092 -0.000008920 -0.000003356 21 1 0.000027763 0.000032298 0.000031943 22 1 0.000014413 0.000014560 0.000021443 23 1 0.000042315 0.000025031 0.000047739 24 1 0.000009826 -0.000004063 0.000003998 25 1 0.000013250 -0.000008303 0.000007675 26 6 -0.000076803 0.000028046 0.000253958 27 6 0.000049378 -0.000031807 0.000233434 28 1 -0.000008674 0.000001967 -0.000013052 29 1 -0.000007966 0.000001829 0.000012254 30 1 -0.000010734 0.000005335 -0.000021760 31 1 -0.000016786 0.000006158 0.000027365 32 1 -0.000005999 0.000002149 0.000019462 33 1 0.000003135 -0.000002777 0.000022656 34 1 -0.000016654 0.000006208 0.000014530 35 1 -0.000020023 0.000010809 0.000004754 36 1 -0.000005935 -0.000001549 0.000006370 37 1 -0.000009674 0.000002108 -0.000029337 38 1 0.000008209 -0.000001492 0.000029502 39 8 0.000142981 -0.000159985 -0.000180165 40 8 0.000015129 -0.000247757 -0.000258566 41 6 0.000161485 -0.000141662 -0.000157106 42 6 0.000075589 -0.000152748 -0.000162741 43 1 0.000021566 -0.000014793 -0.000015319 44 1 0.000014797 -0.000004031 -0.000009053 45 1 0.000008194 -0.000014168 -0.000016243 46 1 0.000000464 -0.000008535 -0.000011174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354377 RMS 0.000106786 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 13:12:38 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 500 Point Number: 43 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.784938 -0.032390 0.326800 2 6 1.775722 1.752080 0.452119 3 6 2.878094 2.489791 0.021243 4 6 0.674275 2.393820 1.009245 5 6 2.876962 3.868122 0.153767 6 6 0.681072 3.775748 1.141961 7 6 1.779364 4.509213 0.717676 8 8 0.430645 -0.588607 0.791049 9 14 -0.948940 -1.101377 -0.288683 10 1 -0.338552 -0.180178 -1.351204 11 6 3.135489 -0.746556 1.299765 12 6 2.362909 -0.611261 -1.294285 13 6 -2.631722 -0.204069 -0.428559 14 6 -3.813466 -0.698720 0.138648 15 6 -2.743109 0.924781 -1.243818 16 6 -5.044457 -0.107618 -0.115138 17 6 -3.967219 1.535591 -1.492311 18 6 -5.125062 1.012290 -0.934130 19 1 -3.756337 -1.569626 0.778096 20 1 -1.848446 1.326106 -1.709141 21 1 -5.944918 -0.521689 0.323197 22 1 -4.019671 2.410251 -2.129623 23 1 -6.084583 1.472994 -1.135877 24 1 1.673878 -1.405523 -1.592631 25 1 2.315212 0.174784 -2.045562 26 6 3.749638 -1.795350 0.361383 27 6 3.771614 -1.167407 -1.034569 28 1 1.781715 5.586521 0.822969 29 1 3.736752 1.993299 -0.418278 30 1 -0.180354 1.814605 1.336000 31 1 4.743339 -2.087683 0.697432 32 1 3.123941 -2.691529 0.350675 33 1 4.509467 -0.361554 -1.060702 34 1 3.857079 0.042642 1.522537 35 1 2.757243 -1.142619 2.241096 36 1 3.729999 4.443188 -0.181467 37 1 -0.173929 4.277103 1.576091 38 1 4.046519 -1.888742 -1.802861 39 8 -0.488508 -2.470219 -1.174882 40 8 -1.493917 -2.104204 1.007132 41 6 -0.749490 -3.693209 -0.516235 42 6 -0.860214 -3.349725 0.967385 43 1 -1.692095 -4.116315 -0.881543 44 1 0.053497 -4.405120 -0.723288 45 1 -1.439987 -4.094585 1.519103 46 1 0.142157 -3.294951 1.418982 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 11.49077 # 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 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 13 13:12:38 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 1.782468 -0.031903 0.326754 2 6 0 1.772329 1.752687 0.449954 3 6 0 2.876132 2.489894 0.021852 4 6 0 0.669211 2.395013 1.003058 5 6 0 2.874841 3.868317 0.153303 6 6 0 0.675823 3.777066 1.134636 7 6 0 1.775592 4.510016 0.713291 8 8 0 0.427172 -0.588412 0.787731 9 14 0 -0.948347 -1.105636 -0.293686 10 1 0 -0.338314 -0.185623 -1.357591 11 6 0 3.130107 -0.744361 1.304879 12 6 0 2.365516 -0.612673 -1.291794 13 6 0 -2.629649 -0.205113 -0.429273 14 6 0 -3.810793 -0.695773 0.142608 15 6 0 -2.740221 0.924979 -1.242932 16 6 0 -5.040486 -0.099273 -0.104722 17 6 0 -3.962961 1.541020 -1.485145 18 6 0 -5.120292 1.021955 -0.921994 19 1 0 -3.754248 -1.567596 0.780846 20 1 0 -1.846025 1.323349 -1.711669 21 1 0 -5.940589 -0.510117 0.337365 22 1 0 -4.014788 2.416580 -2.121272 23 1 0 -6.078815 1.486944 -1.118580 24 1 0 1.677452 -1.407305 -1.591397 25 1 0 2.320185 0.172492 -2.044142 26 6 0 3.747102 -1.794506 0.369896 27 6 0 3.773447 -1.168439 -1.026822 28 1 0 1.777802 5.587402 0.817796 29 1 0 3.736030 1.992931 -0.414701 30 1 0 -0.186490 1.816143 1.327629 31 1 0 4.739749 -2.086420 0.709409 32 1 0 3.121453 -2.690704 0.358446 33 1 0 4.511340 -0.362585 -1.051660 34 1 0 3.851017 0.045171 1.528647 35 1 0 2.748955 -1.139033 2.245626 36 1 0 3.729026 4.442969 -0.179709 37 1 0 -0.180459 4.278913 1.565665 38 1 0 4.050872 -1.890804 -1.793235 39 8 0 -0.484982 -2.474078 -1.179456 40 8 0 -1.493602 -2.110337 1.000752 41 6 0 -0.744188 -3.697786 -0.521559 42 6 0 -0.857803 -3.354743 0.961909 43 1 0 -1.685305 -4.122931 -0.888316 44 1 0 0.060698 -4.407860 -0.727585 45 1 0 -1.437125 -4.100656 1.512682 46 1 0 0.143779 -3.298358 1.415100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788866 0.000000 3 C 2.765596 1.394678 0.000000 4 C 2.754387 1.391178 2.417078 0.000000 5 C 4.054020 2.404044 1.384677 2.785230 0.000000 6 C 4.047911 2.401921 2.781449 1.388318 2.409776 7 C 4.558342 2.769877 2.402118 2.404429 1.390580 8 O 1.535913 2.721081 4.007485 3.000962 5.124062 9 Si 2.999200 4.015605 5.258711 4.068487 6.289418 10 H 2.712631 3.388078 4.403852 3.639705 5.389025 11 C 1.811202 2.968115 3.488705 4.000346 4.761101 12 C 1.815747 2.996746 3.407685 4.146079 4.735715 13 C 4.479772 4.897287 6.146559 4.437872 6.872527 14 C 5.635531 6.104152 7.407970 5.510334 8.094982 15 C 4.882035 4.890202 5.965908 4.339321 6.491659 16 C 6.836915 7.081798 8.330224 6.328450 8.857807 17 C 6.226317 6.056645 7.067149 5.327052 7.406508 18 C 7.093525 7.065722 8.184649 6.253756 8.554542 19 H 5.763661 6.455759 7.810329 5.942949 8.595800 20 H 4.376967 4.236676 5.163786 3.852872 5.678166 21 H 7.737857 8.038785 9.318486 7.250683 9.844612 22 H 6.752487 6.367313 7.216864 5.630431 7.399204 23 H 8.136072 8.010703 9.082817 7.131746 9.351822 24 H 2.362639 3.763199 4.384925 4.712258 5.684180 25 H 2.439686 3.002944 3.154007 4.117128 4.335381 26 C 2.639776 4.060630 4.385864 5.237020 5.733700 27 C 2.662307 3.836446 3.910024 5.143431 5.250628 28 H 5.640721 3.852321 3.381481 3.384471 2.144831 29 H 2.909658 2.159043 1.084884 3.402511 2.140408 30 H 2.879900 2.147397 3.396858 1.082895 3.868101 31 H 3.621184 4.859181 4.988832 6.061250 6.264665 32 H 2.977097 4.644592 5.197314 5.682740 6.566860 33 H 3.075080 3.772453 3.458753 5.156371 4.693676 34 H 2.393612 2.898299 3.032739 3.990225 4.178629 35 H 2.417003 3.541226 4.257987 4.284716 5.428371 36 H 4.906125 3.385669 2.140691 3.867237 1.082014 37 H 4.896030 3.382308 3.863508 2.141855 3.390901 38 H 3.618774 4.847544 4.885189 6.133768 6.191892 39 O 3.657078 5.061222 6.114020 5.459265 7.300043 40 O 3.937867 5.088481 6.419887 4.997595 7.452903 41 C 4.532365 6.081476 7.189534 6.437730 8.414198 42 C 4.291354 5.767628 6.998982 5.949215 8.170622 43 H 5.498942 6.947595 8.084835 7.183637 9.259587 44 H 4.819245 6.501432 7.487812 7.045885 8.785811 45 H 5.322307 6.759557 8.016365 6.847634 9.162177 46 H 3.813074 5.394140 6.550630 5.732394 7.772520 6 7 8 9 10 6 C 0.000000 7 C 1.387169 0.000000 8 O 4.386293 5.274253 0.000000 9 Si 5.340301 6.322135 1.824564 0.000000 10 H 4.789841 5.550331 2.313139 1.533121 0.000000 11 C 5.147406 5.458311 2.756378 4.395420 4.408047 12 C 5.292677 5.532659 2.842919 3.495843 2.738137 13 C 5.406450 6.553170 3.312426 1.912093 2.472320 14 C 6.412499 7.657259 4.288130 2.924370 3.816931 15 C 5.045453 6.088667 4.055407 2.869718 2.648725 16 C 7.016993 8.268833 5.561565 4.218302 4.866986 17 C 5.777670 6.824884 5.382723 4.184765 4.016918 18 C 6.739089 7.898983 6.024184 4.725097 4.951293 19 H 6.950979 8.217120 4.294546 3.039919 4.260443 20 H 4.525693 5.399202 3.881913 2.952367 2.162304 21 H 7.924172 9.213170 6.384148 5.067085 5.862053 22 H 5.869726 6.778327 6.101088 5.014892 4.568493 23 H 7.479758 8.613154 7.090062 5.807204 5.983975 24 H 5.942409 6.351056 2.809633 2.944466 2.368646 25 H 5.079519 5.168572 3.490269 3.921863 2.768974 26 C 6.407808 6.614512 3.556851 4.791881 4.718404 27 C 6.222957 6.266120 3.850531 4.778783 4.240508 28 H 2.142909 1.082445 6.321849 7.311911 6.522122 29 H 3.866322 3.383991 4.365514 5.617753 4.715444 30 H 2.150825 3.388824 2.539676 3.427227 3.352689 31 H 7.146802 7.231819 4.566014 5.858547 5.802779 32 H 6.958134 7.334005 3.444280 4.415992 4.603281 33 H 6.052090 5.860172 4.484951 5.561909 4.862515 34 H 4.915704 4.990696 3.559930 5.261098 5.092556 35 H 5.449790 5.933569 2.796305 4.485450 4.839772 36 H 3.390129 2.148918 6.095323 7.257949 6.273318 37 H 1.082060 2.146179 4.966411 5.748061 5.338766 38 H 7.217211 7.240861 4.635602 5.278004 4.728888 39 O 6.766040 7.580914 2.873602 1.694676 2.300058 40 O 6.275815 7.389137 2.459880 1.726933 3.255917 41 C 7.786709 8.674224 3.571349 2.610144 3.633040 42 C 7.296886 8.297651 3.055174 2.577440 3.961473 43 H 8.489830 9.437729 4.445730 3.162398 4.187720 44 H 8.416606 9.194862 4.125369 3.480103 4.287587 45 H 8.164924 9.225196 4.041908 3.531574 4.977282 46 H 7.100941 8.007875 2.796018 2.986758 4.196350 11 12 13 14 15 11 C 0.000000 12 C 2.710102 0.000000 13 C 6.039276 5.085441 0.000000 14 C 7.037708 6.341231 1.401035 0.000000 15 C 6.613531 5.332477 1.396916 2.385935 0.000000 16 C 8.316351 7.518083 2.434886 1.388931 2.763300 17 C 7.957312 6.687705 2.437533 2.770556 1.390419 18 C 8.726277 7.671120 2.819889 2.408060 2.403569 19 H 6.953177 6.531403 2.141372 1.081952 3.367025 20 H 6.175506 4.654197 2.143548 3.372760 1.085357 21 H 9.125157 8.464990 3.412197 2.146725 3.846972 22 H 8.531095 7.111447 3.413905 3.854025 2.149622 23 H 9.780394 8.703167 3.903197 3.390984 3.387842 24 H 3.307282 1.092993 4.620272 5.799473 5.007676 25 H 3.565464 1.088378 5.220272 6.566937 5.178406 26 C 1.535475 2.463072 6.620256 7.640724 7.216798 27 C 2.455719 1.536670 6.502668 7.688412 6.845215 28 H 6.492857 6.575463 7.384716 8.436028 6.811558 29 H 3.288900 3.071934 6.734498 8.030832 6.615763 30 H 4.190050 4.390132 3.625080 4.566133 3.731421 31 H 2.178682 3.437110 7.690509 8.681413 8.296392 32 H 2.164269 2.759156 6.314573 7.216812 7.070841 33 H 2.758048 2.173654 7.169789 8.413988 7.367466 34 H 1.092311 3.254898 6.774594 7.821345 7.204175 35 H 1.089058 3.596862 6.079200 6.902859 6.823580 36 H 5.428728 5.353075 7.880335 9.130139 7.440286 37 H 6.021721 6.210851 5.484961 6.320753 5.068478 38 H 3.429351 2.173819 7.023624 8.184215 7.372274 39 O 4.715158 3.406286 3.211007 3.996404 4.079671 40 O 4.830846 4.731971 2.639215 2.847241 3.975088 41 C 5.202765 4.447633 3.970169 4.342496 5.086697 42 C 4.778614 4.794570 3.872337 4.057280 5.169220 43 H 6.277980 5.375300 4.056082 4.162441 5.169139 44 H 5.193593 4.475931 4.999003 5.433716 6.045651 45 H 5.671640 5.872919 4.513154 4.370885 5.877795 46 H 3.931057 4.413195 4.545524 4.902176 5.763608 16 17 18 19 20 16 C 0.000000 17 C 2.399414 0.000000 18 C 1.389767 1.387798 0.000000 19 H 2.143505 3.852502 3.386963 0.000000 20 H 3.848468 2.140119 3.381605 4.267494 0.000000 21 H 1.083707 3.382266 2.146187 2.468811 4.932098 22 H 3.383496 1.083489 2.146016 4.935973 2.463019 23 H 2.149911 2.148053 1.083340 4.282715 4.277269 24 H 7.003702 6.365389 7.249740 5.929300 4.459353 25 H 7.616737 6.454709 7.572418 6.921503 4.335011 26 C 8.962186 8.603022 9.393195 7.516025 6.733276 27 C 8.926297 8.209947 9.160098 7.751979 6.185183 28 H 8.926273 7.391421 8.453040 9.044277 6.141048 29 H 9.027770 7.786175 8.923821 8.379198 5.769732 30 H 5.411259 4.716897 5.480323 4.947480 3.497747 31 H 10.013219 9.680472 10.466321 8.510127 7.801318 32 H 8.575971 8.455485 9.129607 6.979617 6.713705 33 H 9.602260 8.696286 9.731500 8.551612 6.610149 34 H 9.041437 8.507571 9.351157 7.810268 6.677550 35 H 8.202477 8.133336 8.753784 6.679888 6.545025 36 H 9.876331 8.324189 9.516551 9.646188 6.569637 37 H 6.751189 5.577707 6.418580 6.897070 4.717031 38 H 9.418781 8.723179 9.661960 8.224978 6.716459 39 O 5.248558 5.320789 5.811594 3.918239 4.068923 40 O 4.224552 5.060616 5.163438 2.335262 4.389946 41 C 5.619718 6.223672 6.448767 3.910809 5.276571 42 C 5.406535 6.292740 6.393230 3.408236 5.478060 43 H 5.297271 6.133862 6.186285 3.687324 5.510508 44 H 6.706262 7.221696 7.507552 4.989617 6.119703 45 H 5.622391 6.869886 6.762730 3.510134 6.323248 46 H 6.278584 6.978275 7.199831 4.311895 5.924203 21 22 23 24 25 21 H 0.000000 22 H 4.280089 0.000000 23 H 2.475305 2.475848 0.000000 24 H 7.909464 6.877824 8.292160 0.000000 25 H 8.624264 6.721143 8.551471 1.764609 0.000000 26 C 9.772517 9.175298 10.465759 2.877506 3.425310 27 C 9.831423 8.643308 10.204241 2.183803 2.223736 28 H 9.848052 7.228162 9.071369 7.398663 6.148668 29 H 10.023363 7.947769 9.853052 4.145354 2.823773 30 H 6.285043 5.187610 6.388411 4.731344 4.511524 31 H 10.802443 10.243616 11.539142 3.890060 4.305695 32 H 9.320730 9.119171 10.211722 2.744838 3.822610 33 H 10.544856 9.031206 10.750656 3.068171 2.464241 34 H 9.879426 8.989793 10.377287 4.070472 3.889020 35 H 8.918811 8.801159 9.805262 3.992848 4.506223 36 H 10.876667 8.236660 10.286559 6.358264 4.868050 37 H 7.590957 5.635944 7.056264 6.764018 6.012206 38 H 10.308979 9.149647 10.699294 2.430562 2.704703 39 O 5.993458 6.104513 6.854514 2.446185 3.952338 40 O 4.772472 6.049495 6.201305 4.155607 5.387733 41 C 6.156425 7.116276 7.462982 3.500743 5.166014 42 C 5.858043 7.265034 7.418175 4.091381 5.619372 43 H 5.715082 7.050665 7.129280 4.379165 5.985862 44 H 7.234775 8.070002 8.520282 3.516162 5.274299 45 H 5.878311 7.894576 7.725937 5.156552 6.710303 46 H 6.779037 7.903172 8.248596 3.868754 5.361894 26 27 28 29 30 26 C 0.000000 27 C 1.530841 0.000000 28 H 7.653190 7.281936 0.000000 29 H 3.867867 3.220303 4.274801 0.000000 30 H 5.424684 5.489287 4.282612 4.295711 0.000000 31 H 1.088958 2.188818 8.226325 4.348814 6.315064 32 H 1.093041 2.159017 8.399014 4.786638 5.673929 33 H 2.157609 1.092933 6.809511 2.560328 5.698902 34 H 2.176675 2.830068 5.959854 2.753833 4.413413 35 H 2.223580 3.429192 6.944549 4.226210 4.265282 36 H 6.261668 5.675162 2.472249 2.461291 4.950106 37 H 7.330894 7.213043 2.471081 4.948378 2.474253 38 H 2.186477 1.089112 8.240624 4.133144 6.437118 39 O 4.557724 4.456703 8.607942 6.193219 4.978009 40 O 5.287978 5.721890 8.366047 6.796276 4.151222 41 C 4.958715 5.202107 9.714372 7.243482 5.842426 42 C 4.897956 5.493946 9.323580 7.183034 5.227091 43 H 6.042823 6.208557 10.449617 8.186510 6.513790 44 H 4.650125 4.936385 10.258748 7.387563 6.559209 45 H 5.787961 6.495924 10.231182 8.222417 6.050359 46 H 4.042024 4.865596 9.054476 6.652081 5.125901 31 32 33 34 35 31 H 0.000000 32 H 1.762730 0.000000 33 H 2.474902 3.056194 0.000000 34 H 2.450444 3.063763 2.694490 0.000000 35 H 2.687148 2.471413 3.818503 1.769445 0.000000 36 H 6.666709 7.179696 4.946278 4.719533 6.164538 37 H 8.090678 7.806122 7.099779 5.846259 6.196608 38 H 2.603083 2.476568 1.759948 3.850044 4.309587 39 O 5.569193 3.926633 5.425677 5.699239 4.896109 40 O 6.240201 4.695542 6.582276 5.787041 4.526857 41 C 5.846824 4.090453 6.247011 6.271282 5.138733 42 C 5.744997 4.079166 6.468011 5.835546 4.423348 43 H 6.926862 5.168231 7.250192 7.339322 6.195797 44 H 5.417338 3.673732 6.023079 6.267901 5.172228 45 H 6.546461 4.909262 7.478853 6.719566 5.179931 46 H 4.805177 3.217499 5.811992 4.993565 3.484164 36 37 38 39 40 36 H 0.000000 37 H 4.284544 0.000000 38 H 6.543984 8.200718 0.000000 39 O 8.161059 7.295978 4.614207 0.000000 40 O 8.462573 6.547212 6.212548 2.429595 0.000000 41 C 9.295074 8.264503 5.279673 1.413323 2.323584 42 C 9.118476 7.687393 5.816272 2.345210 1.397961 43 H 10.158333 8.881304 6.221334 2.060159 2.766922 44 H 9.596560 8.987612 4.836597 2.059482 3.268272 45 H 10.126540 8.473440 6.777214 3.286326 2.055877 46 H 8.679030 7.585699 5.247856 2.794012 2.064969 41 42 43 44 45 41 C 0.000000 42 C 1.526847 0.000000 43 H 1.095883 2.167534 0.000000 44 H 1.092928 2.192507 1.776385 0.000000 45 H 2.186458 1.093321 2.413893 2.712313 0.000000 46 H 2.167643 1.100786 3.054701 2.414331 1.775517 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2915315 0.1854591 0.1264513 Leave Link 202 at Tue Mar 13 13:12:39 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2336.6145189493 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035858361 Hartrees. Nuclear repulsion after empirical dispersion term = 2336.6109331131 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3709 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-10 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 400.816 Ang**2 GePol: Cavity volume = 505.357 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084940563 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2336.6024390568 Hartrees. Leave Link 301 at Tue Mar 13 13:12:39 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= 61075 NPrTT= 188181 LenC2= 52151 LenP2D= 111340. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 959 959 959 959 959 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 13:12:43 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 13:12:43 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000084 0.000054 0.000230 Rot= 1.000000 -0.000036 0.000020 -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= -1555.75190515524 Leave Link 401 at Tue Mar 13 13:12:53 2018, MaxMem= 3087007744 cpu: 117.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3088. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 2146 674. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 2827. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-10 for 2097 2001. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1873. Iteration 2 A*A^-1 deviation from orthogonality is 1.57D-14 for 2026 42. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 2652. Iteration 2 A^-1*A deviation from orthogonality is 9.37D-16 for 2075 132. E= -1556.37277664364 DIIS: error= 3.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37277664364 IErMin= 1 ErrMin= 3.62D-04 ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-05 BMatP= 7.51D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=9.30D-04 OVMax= 1.87D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 E= -1556.37287974365 Delta-E= -0.000103100018 Rises=F Damp=F DIIS: error= 8.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37287974365 IErMin= 2 ErrMin= 8.71D-05 ErrMax= 8.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 7.51D-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= 0.272 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=1.23D-04 DE=-1.03D-04 OVMax= 5.94D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.14D+00 E= -1556.37288584034 Delta-E= -0.000006096691 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37288584034 IErMin= 3 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-01 0.189D+00 0.843D+00 Coeff: -0.328D-01 0.189D+00 0.843D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=9.32D-05 DE=-6.10D-06 OVMax= 1.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.16D+00 1.06D+00 E= -1556.37288609955 Delta-E= -0.000000259206 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37288609955 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-02-0.123D+00 0.504D+00 0.615D+00 Coeff: 0.391D-02-0.123D+00 0.504D+00 0.615D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=4.90D-05 DE=-2.59D-07 OVMax= 6.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.87D-01 E= -1556.37288629119 Delta-E= -0.000000191644 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37288629119 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.394D-01 0.717D-01 0.140D+00 0.825D+00 Coeff: 0.256D-02-0.394D-01 0.717D-01 0.140D+00 0.825D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=3.86D-06 DE=-1.92D-07 OVMax= 1.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 1.00D+00 1.17D+00 1.22D+00 7.21D-01 1.03D+00 E= -1556.37288629454 Delta-E= -0.000000003347 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37288629454 IErMin= 6 ErrMin= 6.03D-07 ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-03-0.461D-02-0.149D-01 0.172D-02 0.310D+00 0.707D+00 Coeff: 0.656D-03-0.461D-02-0.149D-01 0.172D-02 0.310D+00 0.707D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=1.97D-06 DE=-3.35D-09 OVMax= 7.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.27D-01 1.09D+00 CP: 9.20D-01 E= -1556.37288629507 Delta-E= -0.000000000525 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37288629507 IErMin= 7 ErrMin= 3.20D-07 ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 4.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.469D-02-0.201D-01-0.232D-01 0.132D-01 0.339D+00 Coeff-Com: 0.686D+00 Coeff: -0.116D-03 0.469D-02-0.201D-01-0.232D-01 0.132D-01 0.339D+00 Coeff: 0.686D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=7.30D-07 DE=-5.25D-10 OVMax= 2.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.91D-09 CP: 1.00D+00 1.17D+00 1.23D+00 7.28D-01 1.10D+00 CP: 1.03D+00 8.81D-01 E= -1556.37288629503 Delta-E= 0.000000000034 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37288629507 IErMin= 8 ErrMin= 6.27D-08 ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-12 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-04 0.218D-02-0.759D-02-0.966D-02-0.838D-02 0.106D+00 Coeff-Com: 0.282D+00 0.635D+00 Coeff: -0.783D-04 0.218D-02-0.759D-02-0.966D-02-0.838D-02 0.106D+00 Coeff: 0.282D+00 0.635D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.84D-09 MaxDP=1.25D-07 DE= 3.41D-11 OVMax= 5.96D-07 Error on total polarization charges = 0.01684 SCF Done: E(RM062X) = -1556.37288630 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0037 KE= 1.550698470415D+03 PE=-8.331398877625D+03 EE= 2.887725081859D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.33 (included in total energy above) Leave Link 502 at Tue Mar 13 13:32:36 2018, MaxMem= 3087007744 cpu: 14118.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 13:32:36 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.55980624D+02 Leave Link 801 at Tue Mar 13 13:32:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 13:32:37 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 Tue Mar 13 13:32:37 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 13:32:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 13:32:37 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= 61075 NPrTT= 188181 LenC2= 52151 LenP2D= 111340. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Tue Mar 13 13:33:03 2018, MaxMem= 3087007744 cpu: 310.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 13:33:03 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 Tue Mar 13 13:38:49 2018, MaxMem= 3087007744 cpu: 4148.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21617334D+00 1.42313448D+00 5.49286084D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000180630 0.000028634 -0.000000589 2 6 -0.000104103 0.000020567 -0.000061611 3 6 -0.000060437 0.000001003 0.000017825 4 6 -0.000143899 0.000027496 -0.000185480 5 6 -0.000072391 0.000010793 -0.000011831 6 6 -0.000155696 0.000038919 -0.000216691 7 6 -0.000111081 0.000016821 -0.000133193 8 8 -0.000126741 0.000003563 -0.000131479 9 14 0.000041088 -0.000288311 -0.000338050 10 1 -0.000001052 -0.000012868 -0.000012754 11 6 -0.000156503 0.000061792 0.000147825 12 6 0.000082987 -0.000042368 0.000077821 13 6 0.000035287 -0.000031225 -0.000015526 14 6 0.000060512 0.000105431 0.000103747 15 6 0.000057240 0.000022871 0.000019767 16 6 0.000140144 0.000226042 0.000311808 17 6 0.000135378 0.000142301 0.000222029 18 6 0.000148365 0.000292780 0.000345257 19 1 0.000002882 0.000005944 0.000006010 20 1 -0.000007602 -0.000007941 -0.000002771 21 1 0.000026999 0.000030901 0.000030826 22 1 0.000014252 0.000014331 0.000021361 23 1 0.000041480 0.000024008 0.000046492 24 1 0.000009763 -0.000004343 0.000004245 25 1 0.000013231 -0.000008594 0.000007806 26 6 -0.000069078 0.000028761 0.000250216 27 6 0.000051137 -0.000033090 0.000229093 28 1 -0.000009308 0.000001571 -0.000013363 29 1 -0.000008293 0.000002245 0.000012099 30 1 -0.000010317 0.000004669 -0.000020387 31 1 -0.000015918 0.000006497 0.000026701 32 1 -0.000005539 0.000001979 0.000019563 33 1 0.000003419 -0.000002664 0.000021921 34 1 -0.000015666 0.000006438 0.000013970 35 1 -0.000018705 0.000010668 0.000004772 36 1 -0.000006433 -0.000001131 0.000005786 37 1 -0.000009676 0.000001105 -0.000029153 38 1 0.000007911 -0.000001303 0.000029207 39 8 0.000135813 -0.000146720 -0.000178475 40 8 0.000014721 -0.000237734 -0.000250885 41 6 0.000152423 -0.000132292 -0.000158352 42 6 0.000071225 -0.000147545 -0.000162813 43 1 0.000020012 -0.000013814 -0.000015551 44 1 0.000014176 -0.000003926 -0.000009628 45 1 0.000007757 -0.000013787 -0.000016324 46 1 0.000000861 -0.000008473 -0.000011238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345257 RMS 0.000103593 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 13:38:50 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 500 Point Number: 44 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.782468 -0.031903 0.326754 2 6 1.772329 1.752687 0.449954 3 6 2.876132 2.489894 0.021852 4 6 0.669211 2.395013 1.003058 5 6 2.874841 3.868317 0.153303 6 6 0.675823 3.777066 1.134636 7 6 1.775592 4.510016 0.713291 8 8 0.427172 -0.588412 0.787731 9 14 -0.948347 -1.105636 -0.293686 10 1 -0.338314 -0.185623 -1.357591 11 6 3.130107 -0.744361 1.304879 12 6 2.365516 -0.612673 -1.291794 13 6 -2.629649 -0.205113 -0.429273 14 6 -3.810793 -0.695773 0.142608 15 6 -2.740221 0.924979 -1.242932 16 6 -5.040486 -0.099273 -0.104722 17 6 -3.962961 1.541020 -1.485145 18 6 -5.120292 1.021955 -0.921994 19 1 -3.754248 -1.567596 0.780846 20 1 -1.846025 1.323349 -1.711669 21 1 -5.940589 -0.510117 0.337365 22 1 -4.014788 2.416580 -2.121272 23 1 -6.078815 1.486944 -1.118580 24 1 1.677452 -1.407305 -1.591397 25 1 2.320185 0.172492 -2.044142 26 6 3.747102 -1.794506 0.369896 27 6 3.773447 -1.168439 -1.026822 28 1 1.777802 5.587402 0.817796 29 1 3.736030 1.992931 -0.414701 30 1 -0.186490 1.816143 1.327629 31 1 4.739749 -2.086420 0.709409 32 1 3.121453 -2.690704 0.358446 33 1 4.511340 -0.362585 -1.051660 34 1 3.851017 0.045171 1.528647 35 1 2.748955 -1.139033 2.245626 36 1 3.729026 4.442969 -0.179709 37 1 -0.180459 4.278913 1.565665 38 1 4.050872 -1.890804 -1.793235 39 8 -0.484982 -2.474078 -1.179456 40 8 -1.493602 -2.110337 1.000752 41 6 -0.744188 -3.697786 -0.521559 42 6 -0.857803 -3.354743 0.961909 43 1 -1.685305 -4.122931 -0.888316 44 1 0.060698 -4.407860 -0.727585 45 1 -1.437125 -4.100656 1.512682 46 1 0.143779 -3.298358 1.415100 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 11.75989 # 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 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 13 13:38:50 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 1.780111 -0.031516 0.326773 2 6 0 1.768900 1.753196 0.447775 3 6 0 2.874040 2.489994 0.022396 4 6 0 0.664075 2.396023 0.996849 5 6 0 2.872454 3.868516 0.152701 6 6 0 0.670353 3.778209 1.127194 7 6 0 1.771502 4.510739 0.708728 8 8 0 0.423885 -0.588438 0.784519 9 14 0 -0.947726 -1.109752 -0.298600 10 1 0 -0.337989 -0.190750 -1.363701 11 6 0 3.124910 -0.742104 1.310037 12 6 0 2.368221 -0.614206 -1.289212 13 6 0 -2.627564 -0.206055 -0.429917 14 6 0 -3.808084 -0.692831 0.146538 15 6 0 -2.737329 0.925318 -1.241915 16 6 0 -5.036444 -0.091005 -0.094377 17 6 0 -3.958668 1.546526 -1.477882 18 6 0 -5.115452 1.031586 -0.909863 19 1 0 -3.752123 -1.565603 0.783518 20 1 0 -1.843619 1.320820 -1.713986 21 1 0 -5.936162 -0.498704 0.351387 22 1 0 -4.009871 2.423023 -2.112767 23 1 0 -6.072948 1.500808 -1.101311 24 1 0 1.681129 -1.409223 -1.590039 25 1 0 2.325233 0.170061 -2.042639 26 6 0 3.744756 -1.793630 0.378510 27 6 0 3.775384 -1.169539 -1.019003 28 1 0 1.773461 5.588208 0.812376 29 1 0 3.735212 1.992631 -0.411178 30 1 0 -0.192605 1.817428 1.319334 31 1 0 4.736369 -2.085043 0.721461 32 1 0 3.119202 -2.689881 0.366414 33 1 0 4.513286 -0.363661 -1.042634 34 1 0 3.845100 0.047825 1.534698 35 1 0 2.740926 -1.135335 2.250240 36 1 0 3.727716 4.442825 -0.178125 37 1 0 -0.187245 4.280478 1.555104 38 1 0 4.055313 -1.892976 -1.783489 39 8 0 -0.481546 -2.477703 -1.184113 40 8 0 -1.493278 -2.116399 0.994382 41 6 0 -0.739060 -3.702173 -0.527075 42 6 0 -0.855465 -3.359725 0.956277 43 1 0 -1.678740 -4.129223 -0.895282 44 1 0 0.067642 -4.410460 -0.732183 45 1 0 -1.434352 -4.106710 1.506055 46 1 0 0.145351 -3.301839 1.411012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788845 0.000000 3 C 2.765383 1.394688 0.000000 4 C 2.754539 1.391167 2.417092 0.000000 5 C 4.053859 2.404055 1.384668 2.785275 0.000000 6 C 4.047993 2.401894 2.781423 1.388333 2.409780 7 C 4.558295 2.769864 2.402094 2.404461 1.390580 8 O 1.535917 2.721344 4.007597 3.001630 5.124366 9 Si 2.999129 4.016666 5.259953 4.070203 6.291312 10 H 2.714664 3.391069 4.407356 3.642489 5.392964 11 C 1.811140 2.967960 3.488182 4.000204 4.760355 12 C 1.815712 2.996816 3.407672 4.146284 4.735838 13 C 4.475560 4.892638 6.143364 4.431858 6.869627 14 C 5.630075 6.097257 7.402471 5.501296 8.089222 15 C 4.876841 4.883291 5.961054 4.329503 6.486682 16 C 6.829811 7.071613 8.321716 6.314428 8.848136 17 C 6.219371 6.046147 7.058815 5.311845 7.396936 18 C 7.085777 7.053950 8.174843 6.237001 8.543059 19 H 5.759136 6.450492 7.805974 5.936565 8.591427 20 H 4.373205 4.232074 5.161230 3.846195 5.675968 21 H 7.730442 8.027971 9.309147 7.235966 9.833809 22 H 6.745369 6.356039 7.207749 5.613931 7.388383 23 H 8.127605 7.997371 9.071373 7.112747 9.338030 24 H 2.362633 3.763148 4.384846 4.712354 5.684270 25 H 2.439652 3.002996 3.153989 4.117383 4.335613 26 C 2.639613 4.060638 4.385704 5.236996 5.733394 27 C 2.662203 3.836639 3.910130 5.143650 5.250731 28 H 5.640670 3.852308 3.381461 3.384496 2.144831 29 H 2.909323 2.159053 1.084883 3.402520 2.140387 30 H 2.880170 2.147380 3.396868 1.082899 3.868150 31 H 3.621079 4.859306 4.988779 6.061300 6.264386 32 H 2.976850 4.644445 5.197072 5.682562 6.566516 33 H 3.075036 3.772805 3.459011 5.156721 4.693876 34 H 2.393649 2.898327 3.032194 3.990267 4.177755 35 H 2.416879 3.540809 4.257231 4.284248 5.427291 36 H 4.905897 3.385678 2.140683 3.867281 1.082012 37 H 4.896181 3.382282 3.863483 2.141861 3.390900 38 H 3.618671 4.847762 4.885392 6.134027 6.192155 39 O 3.658100 5.062418 6.115034 5.460975 7.301431 40 O 3.937958 5.090614 6.421611 5.001613 7.455686 41 C 4.533099 6.082865 7.190225 6.440429 8.415489 42 C 4.291795 5.769561 7.000040 5.953090 8.172551 43 H 5.499842 6.949307 8.086036 7.186639 9.261504 44 H 4.819656 6.502095 7.487425 7.047943 8.785866 45 H 5.322657 6.761603 8.017481 6.851878 9.164299 46 H 3.813531 5.396028 6.551284 5.736396 7.773958 6 7 8 9 10 6 C 0.000000 7 C 1.387171 0.000000 8 O 4.387001 5.274791 0.000000 9 Si 5.342587 6.324463 1.823796 0.000000 10 H 4.793114 5.554180 2.313754 1.533227 0.000000 11 C 5.146991 5.457623 2.755960 4.394228 4.409596 12 C 5.292928 5.532893 2.842792 3.496053 2.740153 13 C 5.401408 6.549538 3.306420 1.912006 2.472719 14 C 6.403771 7.650162 4.281061 2.924657 3.817653 15 C 5.036265 6.081925 4.048601 2.869500 2.649013 16 C 7.002184 8.256461 5.552935 4.218669 4.867916 17 C 5.761481 6.811951 5.374318 4.184768 4.017521 18 C 6.720794 7.883811 6.014954 4.725348 4.952194 19 H 6.944980 8.212062 4.288811 3.040300 4.261113 20 H 4.520079 5.395760 3.876773 2.951885 2.162051 21 H 7.908217 9.199473 6.375410 5.067579 5.863097 22 H 5.851356 6.763407 6.092730 5.014821 4.568985 23 H 7.458210 8.594843 7.080265 5.807518 5.984979 24 H 5.942598 6.351255 2.809426 2.944211 2.369123 25 H 5.079882 5.168958 3.490453 3.923246 2.771984 26 C 6.407642 6.614216 3.556054 4.790152 4.719463 27 C 6.223150 6.266272 3.850054 4.778109 4.242250 28 H 2.142908 1.082445 6.322428 7.314492 6.526093 29 H 3.866295 3.383964 4.365374 5.618484 4.718624 30 H 2.150879 3.388876 2.540527 3.428746 3.354488 31 H 7.146666 7.231523 4.565229 5.856676 5.803908 32 H 6.957862 7.333648 3.443197 4.413497 4.603382 33 H 6.052386 5.860411 4.484664 5.561735 4.864962 34 H 4.915368 4.989953 3.559818 5.260432 5.094690 35 H 5.448984 5.932469 2.795731 4.483681 4.840716 36 H 3.390139 2.148929 6.095539 7.259848 6.277386 37 H 1.082061 2.146174 4.967255 5.750576 5.341725 38 H 7.217505 7.241167 4.635057 5.277191 4.730212 39 O 6.767973 7.582704 2.874829 1.694919 2.298482 40 O 6.280553 7.393196 2.460533 1.727069 3.256283 41 C 7.789683 8.676523 3.573243 2.610821 3.631927 42 C 7.301194 8.300990 3.057167 2.577907 3.961374 43 H 8.493299 9.440655 4.447462 3.163481 4.186717 44 H 8.418720 9.196041 4.127366 3.480466 4.285943 45 H 8.169778 9.228958 4.043748 3.532045 4.977174 46 H 7.105158 8.010864 2.798682 2.987112 4.196609 11 12 13 14 15 11 C 0.000000 12 C 2.710172 0.000000 13 C 6.033717 5.085553 0.000000 14 C 7.030119 6.341476 1.401028 0.000000 15 C 6.607466 5.332825 1.396923 2.385943 0.000000 16 C 8.306865 7.518673 2.434857 1.388921 2.763274 17 C 7.949050 6.688340 2.437541 2.770583 1.390413 18 C 8.716508 7.671891 2.819875 2.408071 2.403543 19 H 6.946147 6.531462 2.141362 1.081946 3.367028 20 H 6.171438 4.654499 2.143537 3.372753 1.085353 21 H 9.114893 8.465677 3.412170 2.146710 3.846944 22 H 8.522835 7.112177 3.413914 3.854053 2.149620 23 H 9.769639 8.704133 3.903181 3.390986 3.387818 24 H 3.307565 1.092997 4.621507 5.801757 5.009396 25 H 3.565384 1.088381 5.222311 6.569221 5.180841 26 C 1.535467 2.463166 6.616677 7.636162 7.213591 27 C 2.455656 1.536722 6.501774 7.687310 6.844966 28 H 6.492068 6.575740 7.381450 8.429023 6.805137 29 H 3.288438 3.071678 6.731975 8.026460 6.612342 30 H 4.190131 4.390352 3.617096 4.555056 3.719069 31 H 2.178693 3.437192 7.686597 8.676201 8.292965 32 H 2.164322 2.759256 6.311010 7.212756 7.067909 33 H 2.757873 2.173678 7.168821 8.412354 7.366994 34 H 1.092306 3.254830 6.769013 7.813244 7.197773 35 H 1.089062 3.596971 6.071860 6.892816 6.815623 36 H 5.427845 5.353159 7.878139 9.125166 7.436486 37 H 6.021359 6.211158 5.479457 6.310969 5.057998 38 H 3.429294 2.173900 7.024152 8.185254 7.374013 39 O 4.715889 3.406588 3.214746 4.002782 4.083191 40 O 4.828663 4.731022 2.639062 2.846702 3.975013 41 C 5.202619 4.446525 3.974761 4.350725 5.090947 42 C 4.777078 4.792938 3.873952 4.060291 5.170595 43 H 6.277822 5.374795 4.063013 4.174720 5.175823 44 H 5.193687 4.473756 5.003251 5.441891 6.049646 45 H 5.669733 5.871173 4.515180 4.374639 5.879659 46 H 3.929403 4.410865 4.545542 4.902599 5.763395 16 17 18 19 20 16 C 0.000000 17 C 2.399414 0.000000 18 C 1.389773 1.387789 0.000000 19 H 2.143507 3.852523 3.386975 0.000000 20 H 3.848443 2.140122 3.381592 4.267477 0.000000 21 H 1.083706 3.382258 2.146183 2.468813 4.932073 22 H 3.383501 1.083489 2.146016 4.935994 2.463032 23 H 2.149913 2.148040 1.083337 4.282720 4.277264 24 H 7.007174 6.368386 7.253531 5.931143 4.460084 25 H 7.619591 6.457633 7.575567 6.923435 4.337233 26 C 8.957234 8.599161 9.388560 7.511274 6.731142 27 C 8.925608 8.209942 9.159904 7.750440 6.185312 28 H 8.913499 7.378196 8.437182 9.039355 6.138108 29 H 9.021299 7.780273 8.916644 8.375471 5.768187 30 H 5.394763 4.699046 5.460887 4.939855 3.489053 31 H 10.007479 9.676211 10.461021 8.504597 7.799201 32 H 8.572108 8.452503 9.126211 6.975176 6.711436 33 H 9.600566 8.695531 9.730208 8.549649 6.610479 34 H 9.030779 8.498266 9.339976 7.802898 6.673528 35 H 8.189954 8.122551 8.740966 6.670540 6.539559 36 H 9.867783 8.316154 9.506505 9.642302 6.568528 37 H 6.733898 5.558518 6.396764 6.890600 4.710636 38 H 9.421266 8.726251 9.665362 8.225130 6.717940 39 O 5.256515 5.326453 5.819228 3.924306 4.069986 40 O 4.223937 5.060361 5.162955 2.334571 4.390043 41 C 5.629855 6.230469 6.458158 3.919329 5.278188 42 C 5.410083 6.294942 6.396373 3.411649 5.478527 43 H 5.312516 6.144234 6.200416 3.699924 5.513659 44 H 6.716858 7.228618 7.517440 4.998116 6.120819 45 H 5.626930 6.872782 6.766775 3.514448 6.324101 46 H 6.279065 6.978203 7.200076 4.312606 5.923731 21 22 23 24 25 21 H 0.000000 22 H 4.280086 0.000000 23 H 2.475296 2.475845 0.000000 24 H 7.913363 6.880904 8.296556 0.000000 25 H 8.627239 6.724158 8.554907 1.764611 0.000000 26 C 9.767177 9.171743 10.460904 2.877761 3.425360 27 C 9.830673 8.643670 10.204273 2.183903 2.223802 28 H 9.833681 7.212613 9.051804 7.398930 6.149137 29 H 10.016173 7.941470 9.844702 4.145066 2.823378 30 H 6.268160 5.168905 6.366961 4.731448 4.511783 31 H 10.796126 10.239737 11.533523 3.890276 4.305730 32 H 9.316711 9.116567 10.208414 2.745149 3.822720 33 H 10.542889 9.030781 10.749327 3.068218 2.464233 34 H 9.867725 8.980319 10.364717 4.070593 3.888736 35 H 8.905212 8.790393 9.791145 3.993234 4.506180 36 H 10.866906 8.227558 10.274276 6.358340 4.868253 37 H 7.572289 5.613901 7.030263 6.764277 6.012639 38 H 10.311706 9.153331 10.703495 2.430677 2.704895 39 O 6.002253 6.109713 6.862885 2.446138 3.952939 40 O 4.771750 6.049295 6.200766 4.154058 5.388175 41 C 6.167964 7.122545 7.473361 3.499261 5.165367 42 C 5.862151 7.267013 7.421629 4.089315 5.618694 43 H 5.732408 7.060337 7.144842 4.378334 5.985989 44 H 7.247181 8.076423 8.531483 3.513785 5.272114 45 H 5.883644 7.897252 7.730407 5.154460 6.709581 46 H 6.779762 7.902970 8.248905 3.866124 5.360380 26 27 28 29 30 26 C 0.000000 27 C 1.530840 0.000000 28 H 7.652829 7.282088 0.000000 29 H 3.867747 3.220308 4.274778 0.000000 30 H 5.424731 5.489511 4.282664 4.295709 0.000000 31 H 1.088959 2.188801 8.225927 4.348863 6.315181 32 H 1.093037 2.159026 8.398611 4.786442 5.673795 33 H 2.157568 1.092931 6.809732 2.560517 5.699250 34 H 2.176648 2.829880 5.958967 2.753321 4.413722 35 H 2.223600 3.429172 6.943304 4.225626 4.265091 36 H 6.261271 5.675208 2.472268 2.461265 4.950153 37 H 7.330744 7.213262 2.471067 4.948351 2.474315 38 H 2.186448 1.089109 8.240964 4.133236 6.437346 39 O 4.557563 4.456457 8.609875 6.193735 4.979848 40 O 5.283984 5.719185 8.370525 6.796825 4.156001 41 C 4.956534 5.199657 9.716896 7.243157 5.845838 42 C 4.893721 5.490302 9.327244 7.182754 5.232027 43 H 6.040848 6.206650 10.452859 8.186716 6.517344 44 H 4.647861 4.932868 10.260061 7.386047 6.562244 45 H 5.783153 6.491860 10.235365 8.222051 6.055758 46 H 4.036889 4.860948 9.057707 6.651232 5.131229 31 32 33 34 35 31 H 0.000000 32 H 1.762702 0.000000 33 H 2.474864 3.056172 0.000000 34 H 2.450477 3.063796 2.694148 0.000000 35 H 2.687173 2.471539 3.818345 1.769482 0.000000 36 H 6.666310 7.179297 4.946393 4.718429 6.163325 37 H 8.090537 7.805862 7.100089 5.845988 6.195840 38 H 2.602979 2.476579 1.759946 3.849839 4.309594 39 O 5.568844 3.926135 5.425637 5.700007 4.897046 40 O 6.235702 4.690224 6.580300 5.785679 4.524175 41 C 5.844165 4.087693 6.244886 6.271196 5.139303 42 C 5.740084 4.073648 6.464947 5.834490 4.422249 43 H 6.924316 5.165639 7.248611 7.339300 6.196057 44 H 5.414578 3.671420 6.019694 6.267714 5.173755 45 H 6.540682 4.903166 7.475335 6.718154 5.178401 46 H 4.799325 3.210836 5.807936 4.992362 3.483540 36 37 38 39 40 36 H 0.000000 37 H 4.284549 0.000000 38 H 6.544226 8.201039 0.000000 39 O 8.162329 7.298146 4.613485 0.000000 40 O 8.465045 6.552875 6.209135 2.428989 0.000000 41 C 9.295959 8.268173 5.276152 1.413272 2.323436 42 C 9.119880 7.692712 5.811490 2.345005 1.397897 43 H 10.159926 8.885495 6.218447 2.060149 2.767071 44 H 9.596030 8.990498 4.831614 2.059465 3.268060 45 H 10.128078 8.479541 6.771864 3.286109 2.055874 46 H 8.679777 7.590976 5.241902 2.794079 2.064935 41 42 43 44 45 41 C 0.000000 42 C 1.526812 0.000000 43 H 1.095877 2.167528 0.000000 44 H 1.092935 2.192503 1.776385 0.000000 45 H 2.186482 1.093322 2.413846 2.712556 0.000000 46 H 2.167633 1.100803 3.054646 2.414201 1.775476 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911274 0.1858687 0.1265027 Leave Link 202 at Tue Mar 13 13:38:51 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2336.8276330060 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035874260 Hartrees. Nuclear repulsion after empirical dispersion term = 2336.8240455801 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3716 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 400.869 Ang**2 GePol: Cavity volume = 505.433 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084912675 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2336.8155543126 Hartrees. Leave Link 301 at Tue Mar 13 13:38:51 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= 61075 NPrTT= 188181 LenC2= 52153 LenP2D= 111354. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.85D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 13:38:54 2018, MaxMem= 3087007744 cpu: 40.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 13:38:55 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000083 0.000056 0.000227 Rot= 1.000000 -0.000037 0.000021 -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= -1555.75199106188 Leave Link 401 at Tue Mar 13 13:39:05 2018, MaxMem= 3087007744 cpu: 120.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 9.09D-15 for 2250 626. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3224. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-09 for 1409 1378. Iteration 2 A*A^-1 deviation from unit magnitude is 1.28D-14 for 126. Iteration 2 A*A^-1 deviation from orthogonality is 1.60D-14 for 2250 626. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 2673. Iteration 2 A^-1*A deviation from orthogonality is 8.55D-16 for 1944 174. E= -1556.37287112935 DIIS: error= 3.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37287112935 IErMin= 1 ErrMin= 3.58D-04 ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 7.34D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=9.33D-04 OVMax= 1.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 E= -1556.37297205494 Delta-E= -0.000100925589 Rises=F Damp=F DIIS: error= 8.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37297205494 IErMin= 2 ErrMin= 8.55D-05 ErrMax= 8.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 7.34D-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= 0.272 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=1.22D-04 DE=-1.01D-04 OVMax= 5.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.14D+00 E= -1556.37297803166 Delta-E= -0.000005976719 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37297803166 IErMin= 3 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-01 0.177D+00 0.854D+00 Coeff: -0.317D-01 0.177D+00 0.854D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=9.03D-05 DE=-5.98D-06 OVMax= 1.38D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.16D+00 1.07D+00 E= -1556.37297827894 Delta-E= -0.000000247283 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37297827894 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-02-0.123D+00 0.511D+00 0.608D+00 Coeff: 0.393D-02-0.123D+00 0.511D+00 0.608D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=4.81D-05 DE=-2.47D-07 OVMax= 6.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.81D-01 E= -1556.37297846372 Delta-E= -0.000000184776 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37297846372 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.393D-01 0.724D-01 0.139D+00 0.825D+00 Coeff: 0.256D-02-0.393D-01 0.724D-01 0.139D+00 0.825D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.21D-08 MaxDP=4.02D-06 DE=-1.85D-07 OVMax= 1.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.27D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.15D-01 1.03D+00 E= -1556.37297846690 Delta-E= -0.000000003177 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37297846690 IErMin= 6 ErrMin= 5.66D-07 ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 2.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-03-0.429D-02-0.155D-01 0.121D-02 0.303D+00 0.715D+00 Coeff: 0.635D-03-0.429D-02-0.155D-01 0.121D-02 0.303D+00 0.715D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=2.06D-06 DE=-3.18D-09 OVMax= 7.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.22D-01 1.09D+00 CP: 9.26D-01 E= -1556.37297846734 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37297846734 IErMin= 7 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-11 BMatP= 4.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.470D-02-0.204D-01-0.230D-01 0.132D-01 0.347D+00 Coeff-Com: 0.679D+00 Coeff: -0.117D-03 0.470D-02-0.204D-01-0.230D-01 0.132D-01 0.347D+00 Coeff: 0.679D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=7.29D-07 DE=-4.40D-10 OVMax= 2.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.82D-09 CP: 1.00D+00 1.17D+00 1.23D+00 7.22D-01 1.10D+00 CP: 1.04D+00 8.74D-01 E= -1556.37297846746 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 6.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37297846746 IErMin= 8 ErrMin= 6.13D-08 ErrMax= 6.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-12 BMatP= 8.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-04 0.216D-02-0.763D-02-0.948D-02-0.826D-02 0.108D+00 Coeff-Com: 0.278D+00 0.638D+00 Coeff: -0.778D-04 0.216D-02-0.763D-02-0.948D-02-0.826D-02 0.108D+00 Coeff: 0.278D+00 0.638D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=1.19D-07 DE=-1.22D-10 OVMax= 5.93D-07 Error on total polarization charges = 0.01684 SCF Done: E(RM062X) = -1556.37297847 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0037 KE= 1.550698486588D+03 PE=-8.331822448138D+03 EE= 2.887935428769D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.33 (included in total energy above) Leave Link 502 at Tue Mar 13 13:58:46 2018, MaxMem= 3087007744 cpu: 14101.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 13:58:47 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.55430044D+02 Leave Link 801 at Tue Mar 13 13:58:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 13:58:47 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 13 13:58:47 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 13:58:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 13:58:48 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= 61075 NPrTT= 188181 LenC2= 52153 LenP2D= 111354. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Tue Mar 13 13:59:14 2018, MaxMem= 3087007744 cpu: 311.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 13:59:14 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 Tue Mar 13 14:05:00 2018, MaxMem= 3087007744 cpu: 4150.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21559621D+00 1.42869365D+00 5.58594398D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000167204 0.000020555 0.000003994 2 6 -0.000102920 0.000017077 -0.000060088 3 6 -0.000062201 0.000001491 0.000014966 4 6 -0.000141497 0.000021665 -0.000181008 5 6 -0.000078708 0.000010588 -0.000015718 6 6 -0.000158181 0.000032253 -0.000213749 7 6 -0.000116213 0.000014198 -0.000135106 8 8 -0.000116253 -0.000004963 -0.000123262 9 14 0.000041755 -0.000271042 -0.000322982 10 1 -0.000000756 -0.000011609 -0.000012062 11 6 -0.000147165 0.000061559 0.000144993 12 6 0.000083916 -0.000044569 0.000078606 13 6 0.000035366 -0.000027007 -0.000013021 14 6 0.000060444 0.000103186 0.000101938 15 6 0.000056237 0.000026102 0.000023281 16 6 0.000138327 0.000217774 0.000300897 17 6 0.000132755 0.000140766 0.000218298 18 6 0.000146282 0.000283333 0.000335715 19 1 0.000002814 0.000005985 0.000005867 20 1 -0.000007087 -0.000007087 -0.000002301 21 1 0.000026206 0.000029587 0.000029774 22 1 0.000013997 0.000014085 0.000021123 23 1 0.000040410 0.000023139 0.000045100 24 1 0.000009654 -0.000004594 0.000004399 25 1 0.000013176 -0.000008877 0.000007991 26 6 -0.000062049 0.000029296 0.000246449 27 6 0.000052469 -0.000034518 0.000224962 28 1 -0.000009893 0.000001128 -0.000013701 29 1 -0.000008505 0.000002611 0.000011767 30 1 -0.000010884 0.000003505 -0.000019581 31 1 -0.000015083 0.000006771 0.000026051 32 1 -0.000005026 0.000001805 0.000019603 33 1 0.000003758 -0.000002588 0.000021207 34 1 -0.000014698 0.000006606 0.000013380 35 1 -0.000017472 0.000010524 0.000004842 36 1 -0.000006803 -0.000000677 0.000005035 37 1 -0.000009743 0.000000160 -0.000028772 38 1 0.000007584 -0.000001187 0.000028785 39 8 0.000128652 -0.000133914 -0.000176839 40 8 0.000013881 -0.000228692 -0.000244569 41 6 0.000143218 -0.000123139 -0.000159670 42 6 0.000066895 -0.000142682 -0.000162935 43 1 0.000018398 -0.000012872 -0.000015801 44 1 0.000013624 -0.000003903 -0.000010207 45 1 0.000007318 -0.000013389 -0.000016408 46 1 0.000001206 -0.000008441 -0.000011245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335715 RMS 0.000100529 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 14:05:00 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 45 Step number 1 out of a maximum of 500 Point Number: 45 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.780111 -0.031516 0.326773 2 6 1.768900 1.753196 0.447775 3 6 2.874040 2.489994 0.022396 4 6 0.664075 2.396023 0.996849 5 6 2.872454 3.868516 0.152701 6 6 0.670353 3.778209 1.127194 7 6 1.771502 4.510739 0.708728 8 8 0.423885 -0.588438 0.784519 9 14 -0.947726 -1.109752 -0.298600 10 1 -0.337989 -0.190750 -1.363701 11 6 3.124910 -0.742104 1.310037 12 6 2.368221 -0.614206 -1.289212 13 6 -2.627564 -0.206055 -0.429917 14 6 -3.808084 -0.692831 0.146538 15 6 -2.737329 0.925318 -1.241915 16 6 -5.036444 -0.091005 -0.094377 17 6 -3.958668 1.546526 -1.477882 18 6 -5.115452 1.031586 -0.909863 19 1 -3.752123 -1.565603 0.783518 20 1 -1.843619 1.320820 -1.713986 21 1 -5.936162 -0.498704 0.351387 22 1 -4.009871 2.423023 -2.112767 23 1 -6.072948 1.500808 -1.101311 24 1 1.681129 -1.409223 -1.590039 25 1 2.325233 0.170061 -2.042639 26 6 3.744756 -1.793630 0.378510 27 6 3.775384 -1.169539 -1.019003 28 1 1.773461 5.588208 0.812376 29 1 3.735212 1.992631 -0.411178 30 1 -0.192605 1.817428 1.319334 31 1 4.736369 -2.085043 0.721461 32 1 3.119202 -2.689881 0.366414 33 1 4.513286 -0.363661 -1.042634 34 1 3.845100 0.047825 1.534698 35 1 2.740926 -1.135335 2.250240 36 1 3.727716 4.442825 -0.178125 37 1 -0.187245 4.280478 1.555104 38 1 4.055313 -1.892976 -1.783489 39 8 -0.481546 -2.477703 -1.184113 40 8 -1.493278 -2.116399 0.994382 41 6 -0.739060 -3.702173 -0.527075 42 6 -0.855465 -3.359725 0.956277 43 1 -1.678740 -4.129223 -0.895282 44 1 0.067642 -4.410460 -0.732183 45 1 -1.434352 -4.106710 1.506055 46 1 0.145351 -3.301839 1.411012 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 12.02901 # 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 Tue Mar 13 14:05:00 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 1.777866 -0.031232 0.326859 2 6 0 1.765434 1.753607 0.445586 3 6 0 2.871810 2.490093 0.022855 4 6 0 0.658871 2.396845 0.990637 5 6 0 2.869789 3.868720 0.151936 6 6 0 0.664669 3.779172 1.119657 7 6 0 1.767095 4.511379 0.703990 8 8 0 0.420789 -0.588689 0.781425 9 14 0 -0.947073 -1.113720 -0.303416 10 1 0 -0.337570 -0.195557 -1.369529 11 6 0 3.119903 -0.739789 1.315236 12 6 0 2.371022 -0.615856 -1.286539 13 6 0 -2.625453 -0.206871 -0.430463 14 6 0 -3.805323 -0.689856 0.150486 15 6 0 -2.734422 0.925798 -1.240770 16 6 0 -5.032324 -0.082810 -0.084098 17 6 0 -3.954338 1.552085 -1.470551 18 6 0 -5.110541 1.041157 -0.897771 19 1 0 -3.749943 -1.563583 0.786195 20 1 0 -1.841216 1.318514 -1.716104 21 1 0 -5.931629 -0.487444 0.365275 22 1 0 -4.004922 2.429536 -2.104167 23 1 0 -6.066987 1.514539 -1.084136 24 1 0 1.684900 -1.411265 -1.588561 25 1 0 2.330355 0.167499 -2.041046 26 6 0 3.742595 -1.792729 0.387221 27 6 0 3.777420 -1.170714 -1.011119 28 1 0 1.768690 5.588938 0.806709 29 1 0 3.734280 1.992399 -0.407744 30 1 0 -0.198701 1.818453 1.311123 31 1 0 4.733194 -2.083562 0.733577 32 1 0 3.117178 -2.689064 0.374576 33 1 0 4.515306 -0.364793 -1.033633 34 1 0 3.839338 0.050600 1.540677 35 1 0 2.733169 -1.131524 2.254939 36 1 0 3.726050 4.442761 -0.176760 37 1 0 -0.194274 4.281794 1.544445 38 1 0 4.059824 -1.895265 -1.773633 39 8 0 -0.478205 -2.481091 -1.188855 40 8 0 -1.492955 -2.122396 0.988015 41 6 0 -0.734116 -3.706366 -0.532797 42 6 0 -0.853209 -3.364678 0.950481 43 1 0 -1.672414 -4.135183 -0.902456 44 1 0 0.074316 -4.412923 -0.737100 45 1 0 -1.431682 -4.112754 1.499212 46 1 0 0.146863 -3.305403 1.406709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788826 0.000000 3 C 2.765178 1.394698 0.000000 4 C 2.754688 1.391156 2.417105 0.000000 5 C 4.053704 2.404067 1.384659 2.785318 0.000000 6 C 4.048075 2.401868 2.781398 1.388347 2.409784 7 C 4.558251 2.769852 2.402070 2.404492 1.390578 8 O 1.535919 2.721618 4.007721 3.002309 5.124681 9 Si 2.999053 4.017494 5.260968 4.071571 6.292892 10 H 2.716579 3.393598 4.410393 3.644698 5.396328 11 C 1.811079 2.967811 3.487683 4.000064 4.759641 12 C 1.815674 2.996890 3.407670 4.146487 4.735969 13 C 4.471421 4.887824 6.139952 4.425567 6.866391 14 C 5.624668 6.090231 7.396787 5.492049 8.083176 15 C 4.871767 4.876245 5.955972 4.319444 6.481327 16 C 6.822773 7.061338 8.313038 6.300273 8.838195 17 C 6.212547 6.035560 7.050278 5.296486 7.387014 18 C 7.078128 7.042104 8.164857 6.220136 8.531276 19 H 5.754630 6.445087 7.801448 5.929960 8.586796 20 H 4.369584 4.227308 5.158409 3.839228 5.673331 21 H 7.723077 8.017078 9.299651 7.221142 9.822761 22 H 6.738391 6.344693 7.198426 5.597308 7.377188 23 H 8.119238 7.983985 9.059759 7.093681 9.323948 24 H 2.362619 3.763064 4.384747 4.712398 5.684323 25 H 2.439613 3.003034 3.153934 4.117638 4.335804 26 C 2.639446 4.060674 4.385612 5.236983 5.733163 27 C 2.662109 3.836891 3.910337 5.143914 5.250942 28 H 5.640625 3.852296 3.381441 3.384522 2.144830 29 H 2.909000 2.159063 1.084882 3.402527 2.140367 30 H 2.880439 2.147367 3.396877 1.082903 3.868197 31 H 3.620972 4.859465 4.988807 6.061372 6.264204 32 H 2.976593 4.644306 5.196881 5.682364 6.566224 33 H 3.075025 3.773262 3.459424 5.157170 4.694245 34 H 2.393683 2.898367 3.031669 3.990335 4.176921 35 H 2.416763 3.540375 4.256469 4.283755 5.426208 36 H 4.905677 3.385688 2.140675 3.867322 1.082011 37 H 4.896329 3.382258 3.863457 2.141866 3.390898 38 H 3.618566 4.848033 4.885704 6.134319 6.192538 39 O 3.659106 5.063396 6.115841 5.462361 7.302526 40 O 3.938066 5.092614 6.423220 5.005387 7.458286 41 C 4.533837 6.084101 7.190796 6.442860 8.416586 42 C 4.292240 5.771399 7.001042 5.956773 8.174377 43 H 5.500733 6.950817 8.087054 7.189303 9.263143 44 H 4.820094 6.502670 7.486997 7.049802 8.785822 45 H 5.323010 6.763569 8.018557 6.855942 9.166337 46 H 3.813980 5.397880 6.551958 5.740287 7.775398 6 7 8 9 10 6 C 0.000000 7 C 1.387173 0.000000 8 O 4.387720 5.275341 0.000000 9 Si 5.344459 6.326398 1.823070 0.000000 10 H 4.795727 5.557368 2.314360 1.533334 0.000000 11 C 5.146594 5.456966 2.755541 4.393194 4.411153 12 C 5.293174 5.533125 2.842644 3.496306 2.742264 13 C 5.395954 6.545483 3.300613 1.911930 2.473132 14 C 6.394711 7.642712 4.274147 2.924941 3.818387 15 C 5.026647 6.074713 4.042066 2.869300 2.649323 16 C 6.987107 8.243770 5.544500 4.219022 4.868856 17 C 5.744939 6.798591 5.366195 4.184778 4.018142 18 C 6.702223 7.868288 6.005973 4.725592 4.953107 19 H 6.938662 8.206682 4.283158 3.040676 4.261799 20 H 4.513960 5.391766 3.871916 2.951430 2.161822 21 H 7.892037 9.185494 6.366840 5.068054 5.864149 22 H 5.832636 6.748037 6.084673 5.014760 4.569494 23 H 7.436428 8.576205 7.070722 5.807821 5.985991 24 H 5.942723 6.351398 2.809172 2.944047 2.369875 25 H 5.080230 5.169311 3.490646 3.924591 2.774990 26 C 6.407509 6.613979 3.555209 4.788634 4.720686 27 C 6.223407 6.266513 3.849538 4.777544 4.244118 28 H 2.142907 1.082445 6.323017 7.316650 6.529374 29 H 3.866268 3.383937 4.365245 5.619068 4.721456 30 H 2.150927 3.388925 2.541393 3.429932 3.355803 31 H 7.146580 7.231311 4.564403 5.855030 5.805193 32 H 6.957587 7.333322 3.442037 4.411294 4.603777 33 H 6.052810 5.860806 4.484377 5.561627 4.867430 34 H 4.915082 4.989267 3.559724 5.259853 5.096710 35 H 5.448164 5.931366 2.795177 4.482151 4.841719 36 H 3.390148 2.148938 6.095766 7.261447 6.280900 37 H 1.082061 2.146169 4.968108 5.752640 5.344010 38 H 7.217856 7.241568 4.634441 5.276492 4.731742 39 O 6.769511 7.584119 2.876001 1.695153 2.296974 40 O 6.284996 7.396997 2.461168 1.727196 3.256629 41 C 7.792335 8.678538 3.575038 2.611471 3.630861 42 C 7.305284 8.304157 3.059047 2.578348 3.961270 43 H 8.496347 9.443194 4.449109 3.164523 4.185764 44 H 8.420598 9.197032 4.129253 3.480812 4.284366 45 H 8.174427 9.232563 4.045479 3.532495 4.977066 46 H 7.109270 8.013803 2.801169 2.987423 4.196822 11 12 13 14 15 11 C 0.000000 12 C 2.710243 0.000000 13 C 6.028316 5.085755 0.000000 14 C 7.022670 6.341747 1.401024 0.000000 15 C 6.601551 5.333325 1.396929 2.385950 0.000000 16 C 8.297504 7.519278 2.434828 1.388908 2.763246 17 C 7.940919 6.689097 2.437549 2.770608 1.390407 18 C 8.706859 7.672720 2.819861 2.408079 2.403518 19 H 6.939259 6.531511 2.141355 1.081939 3.367029 20 H 6.167523 4.655026 2.143525 3.372747 1.085351 21 H 9.104743 8.466346 3.412143 2.146692 3.846916 22 H 8.514698 7.113059 3.413923 3.854077 2.149618 23 H 9.758993 8.705145 3.903165 3.390984 3.387793 24 H 3.307893 1.093003 4.622867 5.804073 5.011310 25 H 3.565276 1.088385 5.224382 6.571485 5.183380 26 C 1.535460 2.463273 6.613289 7.631739 7.210582 27 C 2.455597 1.536775 6.500995 7.686257 6.844866 28 H 6.491315 6.576014 7.377702 8.421609 6.798166 29 H 3.288004 3.071440 6.729303 8.021953 6.608758 30 H 4.190198 4.390580 3.608904 4.543832 3.706598 31 H 2.178706 3.437278 7.682880 8.671140 8.289727 32 H 2.164375 2.759391 6.307708 7.208888 7.065252 33 H 2.757709 2.173694 7.167928 8.410747 7.366620 34 H 1.092302 3.254729 6.763520 7.805238 7.191435 35 H 1.089065 3.597100 6.064750 6.882998 6.807871 36 H 5.426997 5.353253 7.875598 9.119892 7.432284 37 H 6.021013 6.211456 5.473482 6.300801 5.047027 38 H 3.429240 2.173982 7.024793 8.186316 7.375915 39 O 4.716884 3.406867 3.218371 4.008999 4.086576 40 O 4.826710 4.730071 2.638914 2.846168 3.974947 41 C 5.202814 4.445364 3.979208 4.358730 5.095036 42 C 4.775847 4.791237 3.875513 4.063206 5.171917 43 H 6.277990 5.374249 4.069729 4.186677 5.182262 44 H 5.194189 4.471516 5.007359 5.449829 6.053481 45 H 5.668128 5.869349 4.517152 4.378295 5.881466 46 H 3.928067 4.408416 4.545529 4.902954 5.763159 16 17 18 19 20 16 C 0.000000 17 C 2.399414 0.000000 18 C 1.389778 1.387779 0.000000 19 H 2.143502 3.852541 3.386981 0.000000 20 H 3.848418 2.140125 3.381580 4.267461 0.000000 21 H 1.083704 3.382250 2.146181 2.468806 4.932049 22 H 3.383507 1.083489 2.146015 4.936012 2.463045 23 H 2.149913 2.148025 1.083333 4.282717 4.277260 24 H 7.010656 6.371529 7.257381 5.932975 4.461105 25 H 7.622424 6.460643 7.578739 6.925314 4.339634 26 C 8.952383 8.595457 9.384036 7.506652 6.729246 27 C 8.924937 8.210043 9.159753 7.748928 6.185655 28 H 8.900340 7.364451 8.420890 9.034063 6.134535 29 H 9.014687 7.774207 8.909313 8.371625 5.766462 30 H 5.378229 4.681183 5.441468 4.932042 3.480215 31 H 10.001847 9.672090 10.455825 8.499221 7.797302 32 H 8.568391 8.449744 9.122980 6.970903 6.709492 33 H 9.598873 8.694837 9.728930 8.547703 6.610950 34 H 9.020204 8.489013 9.328857 7.795641 6.669551 35 H 8.177639 8.111954 8.728340 6.661428 6.534284 36 H 9.858930 8.307723 9.496111 9.638150 6.566959 37 H 6.716297 5.538916 6.374624 6.883761 4.703681 38 H 9.423729 8.729426 9.668780 8.225278 6.719670 39 O 5.264242 5.331919 5.826620 3.930256 4.070969 40 O 4.223325 5.060115 5.162479 2.333881 4.390149 41 C 5.639688 6.237029 6.467247 3.927655 5.279707 42 C 5.413503 6.297060 6.399398 3.414967 5.478971 43 H 5.327329 6.154261 6.214116 3.712250 5.516641 44 H 6.727114 7.235283 7.526988 5.006408 6.121853 45 H 5.631336 6.875587 6.770697 3.518665 6.324923 46 H 6.279458 6.978085 7.200244 4.313244 5.923261 21 22 23 24 25 21 H 0.000000 22 H 4.280084 0.000000 23 H 2.475287 2.475842 0.000000 24 H 7.917224 6.884162 8.300995 0.000000 25 H 8.630163 6.727298 8.558361 1.764611 0.000000 26 C 9.761909 9.168346 10.456137 2.878079 3.425405 27 C 9.829901 8.644155 10.204326 2.184020 2.223862 28 H 9.818971 7.196500 9.031825 7.399134 6.149567 29 H 10.008846 7.934998 9.836193 4.144782 2.822931 30 H 6.251260 5.150238 6.345582 4.731512 4.512074 31 H 10.789888 10.235992 11.527980 3.890553 4.305746 32 H 9.312794 9.114195 10.205243 2.745560 3.822862 33 H 10.540894 9.030427 10.747993 3.068264 2.464189 34 H 9.856108 8.970878 10.352199 4.070723 3.888372 35 H 8.891816 8.779797 9.777209 3.993697 4.506131 36 H 10.856864 8.218024 10.261647 6.358388 4.868407 37 H 7.553365 5.591446 7.003992 6.764461 6.013062 38 H 10.314360 9.157144 10.707683 2.430797 2.705101 39 O 6.010806 6.114719 6.870990 2.446082 3.953387 40 O 4.771028 6.049104 6.200232 4.152495 5.388555 41 C 6.179170 7.128582 7.483404 3.497680 5.164555 42 C 5.866114 7.268913 7.424951 4.087121 5.617881 43 H 5.749266 7.069671 7.159933 4.377445 5.985952 44 H 7.259201 8.082592 8.542297 3.511256 5.269749 45 H 5.888822 7.899840 7.734738 5.152230 6.708720 46 H 6.780380 7.902728 8.249126 3.863284 5.358703 26 27 28 29 30 26 C 0.000000 27 C 1.530840 0.000000 28 H 7.652534 7.282334 0.000000 29 H 3.867717 3.220435 4.274756 0.000000 30 H 5.424762 5.489761 4.282712 4.295708 0.000000 31 H 1.088959 2.188781 8.225624 4.349011 6.315288 32 H 1.093034 2.159041 8.398242 4.786328 5.673613 33 H 2.157525 1.092928 6.810115 2.560877 5.699676 34 H 2.176622 2.829683 5.958144 2.752810 4.414041 35 H 2.223624 3.429160 6.942061 4.225045 4.264858 36 H 6.260965 5.675376 2.472285 2.461239 4.950199 37 H 7.330615 7.213536 2.471053 4.948324 2.474370 38 H 2.186421 1.089107 8.241405 4.133469 6.437582 39 O 4.557742 4.456347 8.611398 6.194133 4.981375 40 O 5.280210 5.716562 8.374716 6.797328 4.160502 41 C 4.954733 5.197334 9.719105 7.242798 5.848960 42 C 4.889755 5.486718 9.330716 7.182486 5.236725 43 H 6.039261 6.204883 10.455667 8.186839 6.520548 44 H 4.646050 4.929501 10.261163 7.384576 6.565044 45 H 5.778597 6.487843 10.239374 8.221712 6.060927 46 H 4.031975 4.856309 9.060884 6.650451 5.136385 31 32 33 34 35 31 H 0.000000 32 H 1.762675 0.000000 33 H 2.474809 3.056150 0.000000 34 H 2.450518 3.063832 2.693800 0.000000 35 H 2.687195 2.471671 3.818193 1.769519 0.000000 36 H 6.666029 7.178971 4.946689 4.717362 6.162113 37 H 8.090438 7.805585 7.100520 5.845770 6.195057 38 H 2.602880 2.476590 1.759946 3.849631 4.309606 39 O 5.568883 3.926111 5.425677 5.700963 4.898364 40 O 6.231466 4.685162 6.578406 5.784522 4.521841 41 C 5.841975 4.085424 6.242866 6.271409 5.140364 42 C 5.735521 4.068426 6.461964 5.833734 4.421617 43 H 6.922251 5.163551 7.247132 7.339556 6.196795 44 H 5.412389 3.669676 6.016451 6.267910 5.175845 45 H 6.535251 4.897328 7.471893 6.717059 5.177339 46 H 4.793790 3.204363 5.803943 4.991500 3.483420 36 37 38 39 40 36 H 0.000000 37 H 4.284553 0.000000 38 H 6.544615 8.201405 0.000000 39 O 8.163322 7.299874 4.612902 0.000000 40 O 8.467349 6.558188 6.205774 2.428403 0.000000 41 C 9.296673 8.271461 5.272724 1.413224 2.323288 42 C 9.121206 7.697761 5.806708 2.344805 1.397837 43 H 10.161258 8.889191 6.215684 2.060140 2.767200 44 H 9.595430 8.993091 4.826725 2.059450 3.267854 45 H 10.129557 8.485379 6.766491 3.285901 2.055871 46 H 8.680553 7.596110 5.235869 2.794128 2.064900 41 42 43 44 45 41 C 0.000000 42 C 1.526776 0.000000 43 H 1.095872 2.167521 0.000000 44 H 1.092943 2.192498 1.776386 0.000000 45 H 2.186506 1.093323 2.413807 2.712788 0.000000 46 H 2.167621 1.100819 3.054595 2.414080 1.775437 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2907284 0.1862830 0.1265568 Leave Link 202 at Tue Mar 13 14:05:01 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2337.0495819151 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035890765 Hartrees. Nuclear repulsion after empirical dispersion term = 2337.0459928386 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3721 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 400.933 Ang**2 GePol: Cavity volume = 505.518 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084883104 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2337.0375045282 Hartrees. Leave Link 301 at Tue Mar 13 14:05:02 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= 61075 NPrTT= 188181 LenC2= 52161 LenP2D= 111381. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.84D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 14:05:05 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 14:05:05 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000081 0.000057 0.000224 Rot= 1.000000 -0.000039 0.000021 -0.000012 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= -1555.75207355184 Leave Link 401 at Tue Mar 13 14:05:15 2018, MaxMem= 3087007744 cpu: 117.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41537523. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2404 1145. Iteration 1 A^-1*A deviation from unit magnitude is 1.31D-14 for 2562. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-09 for 2054 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2032. Iteration 2 A*A^-1 deviation from orthogonality is 8.85D-15 for 2127 660. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2542. Iteration 2 A^-1*A deviation from orthogonality is 7.92D-16 for 2078 132. E= -1556.37296366962 DIIS: error= 3.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37296366962 IErMin= 1 ErrMin= 3.53D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-05 BMatP= 7.16D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=9.32D-04 OVMax= 1.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 E= -1556.37306200088 Delta-E= -0.000098331265 Rises=F Damp=F DIIS: error= 8.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37306200088 IErMin= 2 ErrMin= 8.37D-05 ErrMax= 8.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 7.16D-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= 0.272 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=1.21D-04 DE=-9.83D-05 OVMax= 5.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.14D+00 E= -1556.37306782583 Delta-E= -0.000005824948 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37306782583 IErMin= 3 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-01 0.168D+00 0.863D+00 Coeff: -0.307D-01 0.168D+00 0.863D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=8.75D-05 DE=-5.82D-06 OVMax= 1.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.16D+00 1.07D+00 E= -1556.37306806253 Delta-E= -0.000000236695 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37306806253 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-02-0.123D+00 0.516D+00 0.603D+00 Coeff: 0.393D-02-0.123D+00 0.516D+00 0.603D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=4.72D-05 DE=-2.37D-07 OVMax= 6.53D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.76D-01 E= -1556.37306823996 Delta-E= -0.000000177434 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37306823996 IErMin= 5 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.392D-01 0.732D-01 0.139D+00 0.824D+00 Coeff: 0.256D-02-0.392D-01 0.732D-01 0.139D+00 0.824D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=4.18D-06 DE=-1.77D-07 OVMax= 1.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.11D-01 1.03D+00 E= -1556.37306824296 Delta-E= -0.000000003004 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37306824296 IErMin= 6 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-03-0.401D-02-0.161D-01 0.710D-03 0.296D+00 0.723D+00 Coeff: 0.616D-03-0.401D-02-0.161D-01 0.710D-03 0.296D+00 0.723D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=2.15D-06 DE=-3.00D-09 OVMax= 7.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.17D-01 1.09D+00 CP: 9.30D-01 E= -1556.37306824354 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37306824354 IErMin= 7 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 4.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.471D-02-0.207D-01-0.228D-01 0.134D-01 0.353D+00 Coeff-Com: 0.672D+00 Coeff: -0.117D-03 0.471D-02-0.207D-01-0.228D-01 0.134D-01 0.353D+00 Coeff: 0.672D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=7.25D-07 DE=-5.73D-10 OVMax= 2.70D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 1.00D+00 1.17D+00 1.23D+00 7.18D-01 1.10D+00 CP: 1.04D+00 8.68D-01 E= -1556.37306824379 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 6.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37306824379 IErMin= 8 ErrMin= 6.01D-08 ErrMax= 6.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-12 BMatP= 8.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-04 0.215D-02-0.766D-02-0.934D-02-0.816D-02 0.109D+00 Coeff-Com: 0.274D+00 0.641D+00 Coeff: -0.773D-04 0.215D-02-0.766D-02-0.934D-02-0.816D-02 0.109D+00 Coeff: 0.274D+00 0.641D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=1.16D-07 DE=-2.54D-10 OVMax= 5.90D-07 Error on total polarization charges = 0.01683 SCF Done: E(RM062X) = -1556.37306824 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0037 KE= 1.550698492132D+03 PE=-8.332263809212D+03 EE= 2.888154744309D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.33 (included in total energy above) Leave Link 502 at Tue Mar 13 14:24:57 2018, MaxMem= 3087007744 cpu: 14109.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 14:24:57 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.54839778D+02 Leave Link 801 at Tue Mar 13 14:24:57 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 14:24:57 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 Tue Mar 13 14:24:58 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 14:24:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 14:24:58 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= 61075 NPrTT= 188181 LenC2= 52161 LenP2D= 111381. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Tue Mar 13 14:25:24 2018, MaxMem= 3087007744 cpu: 312.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 14:25:24 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 Tue Mar 13 14:31:11 2018, MaxMem= 3087007744 cpu: 4156.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21488809D+00 1.43398230D+00 5.67708647D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000154217 0.000012912 0.000008633 2 6 -0.000101962 0.000013537 -0.000058566 3 6 -0.000064105 0.000002047 0.000011699 4 6 -0.000139137 0.000016158 -0.000176008 5 6 -0.000084833 0.000010219 -0.000020021 6 6 -0.000160358 0.000025750 -0.000210359 7 6 -0.000121207 0.000011761 -0.000136887 8 8 -0.000106229 -0.000013453 -0.000115167 9 14 0.000042512 -0.000254231 -0.000307842 10 1 -0.000000543 -0.000010424 -0.000011377 11 6 -0.000138275 0.000061285 0.000142162 12 6 0.000084623 -0.000046545 0.000079197 13 6 0.000035924 -0.000022826 -0.000009621 14 6 0.000062059 0.000101552 0.000101031 15 6 0.000056873 0.000029097 0.000026801 16 6 0.000135721 0.000210826 0.000291124 17 6 0.000129482 0.000138733 0.000213578 18 6 0.000144418 0.000274058 0.000325709 19 1 0.000003045 0.000005894 0.000006117 20 1 -0.000006866 -0.000006498 -0.000001839 21 1 0.000025562 0.000028538 0.000028731 22 1 0.000013599 0.000013873 0.000020691 23 1 0.000038643 0.000022588 0.000043438 24 1 0.000009549 -0.000004828 0.000004547 25 1 0.000013149 -0.000009145 0.000008178 26 6 -0.000055539 0.000029690 0.000242687 27 6 0.000053585 -0.000036031 0.000220983 28 1 -0.000010452 0.000000659 -0.000014017 29 1 -0.000008637 0.000002945 0.000011358 30 1 -0.000011363 0.000002411 -0.000019071 31 1 -0.000014361 0.000007036 0.000025441 32 1 -0.000004324 0.000001667 0.000019581 33 1 0.000004091 -0.000002572 0.000020507 34 1 -0.000013710 0.000006700 0.000012789 35 1 -0.000016392 0.000010466 0.000004863 36 1 -0.000007051 -0.000000179 0.000004159 37 1 -0.000009885 -0.000000723 -0.000028274 38 1 0.000007225 -0.000001106 0.000028304 39 8 0.000121564 -0.000121529 -0.000175435 40 8 0.000013082 -0.000220284 -0.000238525 41 6 0.000134270 -0.000114454 -0.000161316 42 6 0.000062488 -0.000138281 -0.000163379 43 1 0.000016816 -0.000011964 -0.000016061 44 1 0.000013089 -0.000003837 -0.000010801 45 1 0.000006881 -0.000013051 -0.000016524 46 1 0.000001193 -0.000008441 -0.000011220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325709 RMS 0.000097630 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 14:31:11 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 46 Step number 1 out of a maximum of 500 Point Number: 46 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.777866 -0.031232 0.326859 2 6 1.765434 1.753607 0.445586 3 6 2.871810 2.490093 0.022855 4 6 0.658871 2.396845 0.990637 5 6 2.869789 3.868720 0.151936 6 6 0.664669 3.779172 1.119657 7 6 1.767095 4.511379 0.703990 8 8 0.420789 -0.588689 0.781425 9 14 -0.947073 -1.113720 -0.303416 10 1 -0.337570 -0.195557 -1.369529 11 6 3.119903 -0.739789 1.315236 12 6 2.371022 -0.615856 -1.286539 13 6 -2.625453 -0.206871 -0.430463 14 6 -3.805323 -0.689856 0.150486 15 6 -2.734422 0.925798 -1.240770 16 6 -5.032324 -0.082810 -0.084098 17 6 -3.954338 1.552085 -1.470551 18 6 -5.110541 1.041157 -0.897771 19 1 -3.749943 -1.563583 0.786195 20 1 -1.841216 1.318514 -1.716104 21 1 -5.931629 -0.487444 0.365275 22 1 -4.004922 2.429536 -2.104167 23 1 -6.066987 1.514539 -1.084136 24 1 1.684900 -1.411265 -1.588561 25 1 2.330355 0.167499 -2.041046 26 6 3.742595 -1.792729 0.387221 27 6 3.777420 -1.170714 -1.011119 28 1 1.768690 5.588938 0.806709 29 1 3.734280 1.992399 -0.407744 30 1 -0.198701 1.818453 1.311123 31 1 4.733194 -2.083562 0.733577 32 1 3.117178 -2.689064 0.374576 33 1 4.515306 -0.364793 -1.033633 34 1 3.839338 0.050600 1.540677 35 1 2.733169 -1.131524 2.254939 36 1 3.726050 4.442761 -0.176760 37 1 -0.194274 4.281794 1.544445 38 1 4.059824 -1.895265 -1.773633 39 8 -0.478205 -2.481091 -1.188855 40 8 -1.492955 -2.122396 0.988015 41 6 -0.734116 -3.706366 -0.532797 42 6 -0.853209 -3.364678 0.950481 43 1 -1.672414 -4.135183 -0.902456 44 1 0.074316 -4.412923 -0.737100 45 1 -1.431682 -4.112754 1.499212 46 1 0.146863 -3.305403 1.406709 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 12.29813 # 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 Tue Mar 13 14:31:11 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 1.775737 -0.031049 0.327014 2 6 0 1.761929 1.753917 0.443388 3 6 0 2.869433 2.490189 0.023213 4 6 0 0.653602 2.397475 0.984436 5 6 0 2.866839 3.868929 0.150991 6 6 0 0.658780 3.779950 1.112046 7 6 0 1.762372 4.511933 0.699079 8 8 0 0.417888 -0.589171 0.778459 9 14 0 -0.946384 -1.117535 -0.308123 10 1 0 -0.337054 -0.200039 -1.375065 11 6 0 3.115092 -0.737418 1.320472 12 6 0 2.373915 -0.617620 -1.283776 13 6 0 -2.623305 -0.207539 -0.430884 14 6 0 -3.802495 -0.686812 0.154495 15 6 0 -2.731493 0.926416 -1.239504 16 6 0 -5.028122 -0.074670 -0.073867 17 6 0 -3.949973 1.557673 -1.463195 18 6 0 -5.105562 1.050651 -0.885750 19 1 0 -3.747689 -1.561476 0.788953 20 1 0 -1.838811 1.316416 -1.718045 21 1 0 -5.926987 -0.476309 0.379057 22 1 0 -3.999948 2.436070 -2.095547 23 1 0 -6.060943 1.528097 -1.067114 24 1 0 1.688758 -1.413425 -1.586970 25 1 0 2.335548 0.164814 -2.039364 26 6 0 3.740619 -1.791805 0.396021 27 6 0 3.779549 -1.171966 -1.003179 28 1 0 1.763492 5.589588 0.800800 29 1 0 3.733224 1.992236 -0.404426 30 1 0 -0.204777 1.819215 1.303008 31 1 0 4.730226 -2.081978 0.745747 32 1 0 3.115385 -2.688257 0.382929 33 1 0 4.517399 -0.365988 -1.024673 34 1 0 3.833740 0.053491 1.546578 35 1 0 2.725689 -1.127605 2.259721 36 1 0 3.724014 4.442777 -0.175648 37 1 0 -0.201531 4.282853 1.533720 38 1 0 4.064390 -1.897675 -1.763679 39 8 0 -0.474969 -2.484232 -1.193682 40 8 0 -1.492635 -2.128330 0.981651 41 6 0 -0.729367 -3.710364 -0.538735 42 6 0 -0.851052 -3.369611 0.944512 43 1 0 -1.666336 -4.140806 -0.909857 44 1 0 0.080712 -4.415242 -0.742349 45 1 0 -1.429141 -4.118798 1.492131 46 1 0 0.148295 -3.309073 1.402193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788809 0.000000 3 C 2.764979 1.394707 0.000000 4 C 2.754836 1.391146 2.417116 0.000000 5 C 4.053556 2.404079 1.384651 2.785358 0.000000 6 C 4.048158 2.401843 2.781372 1.388361 2.409786 7 C 4.558212 2.769843 2.402046 2.404522 1.390576 8 O 1.535922 2.721908 4.007858 3.003006 5.125010 9 Si 2.998965 4.018079 5.261740 4.072586 6.294146 10 H 2.718366 3.395651 4.412943 3.646330 5.399100 11 C 1.811018 2.967671 3.487216 3.999925 4.758965 12 C 1.815634 2.996967 3.407673 4.146693 4.736101 13 C 4.467340 4.882821 6.136294 4.418976 6.862787 14 C 5.619294 6.083045 7.390886 5.482557 8.076806 15 C 4.866810 4.869058 5.950648 4.309152 6.475583 16 C 6.815798 7.050962 8.304173 6.285976 8.827963 17 C 6.205855 6.024898 7.041540 5.281010 7.376748 18 C 7.070583 7.030194 8.154694 6.203185 8.519196 19 H 5.750115 6.439498 7.796707 5.923079 8.581857 20 H 4.366107 4.222384 5.155316 3.831999 5.670252 21 H 7.715758 8.006090 9.289981 7.206197 9.811446 22 H 6.731569 6.333305 7.188913 5.580619 7.365648 23 H 8.110985 7.970567 9.047986 7.074588 9.309595 24 H 2.362597 3.762946 4.384619 4.712392 5.684333 25 H 2.439569 3.003056 3.153827 4.117898 4.335941 26 C 2.639277 4.060739 4.385592 5.236981 5.733013 27 C 2.662023 3.837204 3.910648 5.144226 5.251263 28 H 5.640584 3.852287 3.381423 3.384547 2.144829 29 H 2.908685 2.159071 1.084881 3.402532 2.140347 30 H 2.880707 2.147357 3.396888 1.082907 3.868242 31 H 3.620863 4.859660 4.988919 6.061463 6.264123 32 H 2.976329 4.644180 5.196748 5.682152 6.565992 33 H 3.075053 3.773833 3.460000 5.157729 4.694790 34 H 2.393713 2.898427 3.031176 3.990431 4.176138 35 H 2.416651 3.539925 4.255710 4.283234 5.425129 36 H 4.905464 3.385699 2.140667 3.867361 1.082010 37 H 4.896476 3.382235 3.863430 2.141872 3.390895 38 H 3.618456 4.848360 4.886129 6.134649 6.193045 39 O 3.660096 5.064151 6.116431 5.463418 7.303320 40 O 3.938196 5.094483 6.424714 5.008917 7.460705 41 C 4.534581 6.085186 7.191245 6.445026 8.417488 42 C 4.292705 5.773156 7.002003 5.960273 8.176114 43 H 5.501619 6.952124 8.087887 7.191632 9.264498 44 H 4.820559 6.503152 7.486523 7.051461 8.785672 45 H 5.323385 6.765469 8.019611 6.859839 9.168308 46 H 3.814448 5.399721 6.552680 5.744088 7.776869 6 7 8 9 10 6 C 0.000000 7 C 1.387175 0.000000 8 O 4.388454 5.275907 0.000000 9 Si 5.345913 6.327931 1.822379 0.000000 10 H 4.797679 5.559887 2.314957 1.533442 0.000000 11 C 5.146214 5.456341 2.755116 4.392311 4.412709 12 C 5.293418 5.533354 2.842475 3.496598 2.744460 13 C 5.390063 6.540978 3.294997 1.911864 2.473555 14 C 6.385283 7.634871 4.267376 2.925220 3.819134 15 C 5.016611 6.067030 4.035812 2.869114 2.649644 16 C 6.971753 8.230745 5.536262 4.219363 4.869799 17 C 5.728087 6.784833 5.358373 4.184791 4.018769 18 C 6.683405 7.852431 5.997258 4.725827 4.954021 19 H 6.931968 8.200923 4.277560 3.041047 4.262501 20 H 4.507369 5.387238 3.867361 2.951003 2.161607 21 H 7.875617 9.171216 6.358435 5.068510 5.865204 22 H 5.813640 6.732270 6.076946 5.014703 4.570006 23 H 7.414462 8.557275 7.061460 5.808110 5.987002 24 H 5.942784 6.351480 2.808871 2.943972 2.370891 25 H 5.080565 5.169627 3.490851 3.925900 2.777988 26 C 6.407408 6.613804 3.554311 4.787322 4.722063 27 C 6.223732 6.266848 3.848980 4.777081 4.246100 28 H 2.142907 1.082446 6.323623 7.318376 6.531957 29 H 3.866240 3.383910 4.365127 5.619491 4.723915 30 H 2.150972 3.388972 2.542279 3.430775 3.356629 31 H 7.146541 7.231182 4.563530 5.853605 5.806623 32 H 6.957314 7.333029 3.440799 4.409386 4.604466 33 H 6.053371 5.861365 4.484092 5.561581 4.869910 34 H 4.914843 4.988639 3.559644 5.259354 5.098608 35 H 5.447327 5.930259 2.794637 4.480853 4.842772 36 H 3.390156 2.148947 6.096007 7.262729 6.283838 37 H 1.082061 2.146163 4.968976 5.754249 5.345626 38 H 7.218268 7.242067 4.633748 5.275899 4.733465 39 O 6.770653 7.585154 2.877115 1.695379 2.295530 40 O 6.289146 7.400540 2.461787 1.727314 3.256959 41 C 7.794667 8.680271 3.576736 2.612096 3.629840 42 C 7.309164 8.307162 3.060821 2.578765 3.961163 43 H 8.498978 9.445348 4.450675 3.165530 4.184859 44 H 8.422239 9.197833 4.131024 3.481142 4.282848 45 H 8.178881 9.236027 4.047111 3.532924 4.976960 46 H 7.113299 8.016716 2.803496 2.987699 4.197001 11 12 13 14 15 11 C 0.000000 12 C 2.710314 0.000000 13 C 6.023057 5.086039 0.000000 14 C 7.015345 6.342039 1.401022 0.000000 15 C 6.595784 5.333966 1.396934 2.385956 0.000000 16 C 8.288265 7.519895 2.434802 1.388894 2.763221 17 C 7.932930 6.689966 2.437558 2.770629 1.390402 18 C 8.697342 7.673599 2.819849 2.408084 2.403494 19 H 6.932484 6.531547 2.141352 1.081932 3.367031 20 H 6.163763 4.655765 2.143514 3.372741 1.085348 21 H 9.094703 8.466992 3.412119 2.146673 3.846890 22 H 8.506703 7.114079 3.413930 3.854097 2.149615 23 H 9.748473 8.706197 3.903150 3.390978 3.387769 24 H 3.308268 1.093011 4.624346 5.806421 5.013402 25 H 3.565138 1.088388 5.226478 6.573725 5.186012 26 C 1.535456 2.463394 6.610083 7.627445 7.207766 27 C 2.455543 1.536828 6.500321 7.685244 6.844905 28 H 6.490599 6.576283 7.373447 8.413746 6.790648 29 H 3.287609 3.071209 6.726453 8.017278 6.604989 30 H 4.190250 4.390816 3.600471 4.532420 3.694016 31 H 2.178718 3.437370 7.679349 8.666222 8.286670 32 H 2.164431 2.759568 6.304666 7.205209 7.062870 33 H 2.757559 2.173701 7.167101 8.409162 7.366335 34 H 1.092299 3.254595 6.758101 7.797309 7.185161 35 H 1.089068 3.597249 6.057856 6.873389 6.800325 36 H 5.426194 5.353348 7.872677 9.114276 7.427662 37 H 6.020679 6.211750 5.467018 6.290212 5.035588 38 H 3.429191 2.174063 7.025536 8.187396 7.377958 39 O 4.718143 3.407125 3.221884 4.015064 4.089807 40 O 4.824995 4.729124 2.638770 2.845631 3.974893 41 C 5.203357 4.444155 3.983518 4.366527 5.098952 42 C 4.774943 4.789481 3.877020 4.066024 5.173183 43 H 6.278493 5.373666 4.076247 4.198344 5.188445 44 H 5.195102 4.469212 5.011335 5.457547 6.057142 45 H 5.666855 5.867465 4.519066 4.381850 5.883208 46 H 3.927082 4.405875 4.545487 4.903239 5.762908 16 17 18 19 20 16 C 0.000000 17 C 2.399413 0.000000 18 C 1.389784 1.387768 0.000000 19 H 2.143492 3.852555 3.386983 0.000000 20 H 3.848395 2.140130 3.381569 4.267448 0.000000 21 H 1.083703 3.382242 2.146179 2.468793 4.932026 22 H 3.383511 1.083489 2.146014 4.936025 2.463056 23 H 2.149912 2.148010 1.083328 4.282708 4.277256 24 H 7.014144 6.374796 7.261278 5.934802 4.462393 25 H 7.625232 6.463730 7.581929 6.927137 4.342201 26 C 8.947634 8.591908 9.379627 7.502146 6.727581 27 C 8.924278 8.210241 9.159640 7.747436 6.186198 28 H 8.886781 7.350217 8.404184 9.028342 6.130348 29 H 9.007916 7.767969 8.901819 8.367621 5.764538 30 H 5.361645 4.663344 5.422089 4.923977 3.471259 31 H 9.996320 9.668110 10.450736 8.493988 7.795614 32 H 8.564823 8.447211 9.119920 6.966798 6.707872 33 H 9.597180 8.694203 9.727669 8.545765 6.611554 34 H 9.009709 8.479828 9.317815 7.788465 6.665627 35 H 8.165531 8.101561 8.715921 6.652520 6.529206 36 H 9.849750 8.298897 9.485367 9.633684 6.564918 37 H 6.698382 5.518960 6.352203 6.876488 4.696212 38 H 9.426164 8.732682 9.672197 8.225420 6.721625 39 O 5.271734 5.337161 5.833748 3.936117 4.071848 40 O 4.222713 5.059882 5.162010 2.333179 4.390270 41 C 5.649218 6.243328 6.476015 3.935828 5.281113 42 C 5.416792 6.299086 6.402298 3.418195 5.479390 43 H 5.341717 6.163914 6.227365 3.724370 5.519437 44 H 6.737033 7.241668 7.536178 5.014531 6.122781 45 H 5.635599 6.878290 6.774481 3.522786 6.325710 46 H 6.279762 6.977927 7.200340 4.313798 5.922805 21 22 23 24 25 21 H 0.000000 22 H 4.280082 0.000000 23 H 2.475278 2.475841 0.000000 24 H 7.921049 6.887571 8.305460 0.000000 25 H 8.633035 6.730548 8.561827 1.764607 0.000000 26 C 9.756711 9.165108 10.451465 2.878465 3.425446 27 C 9.829107 8.644753 10.204396 2.184153 2.223915 28 H 9.803899 7.179885 9.011470 7.399272 6.149955 29 H 10.001362 7.928355 9.827527 4.144488 2.822408 30 H 6.234325 5.131668 6.324311 4.731533 4.512399 31 H 10.783730 10.232382 11.522519 3.890895 4.305740 32 H 9.308986 9.112054 10.202218 2.746081 3.823043 33 H 10.538872 9.030144 10.746659 3.068308 2.464106 34 H 9.844571 8.961497 10.339758 4.070862 3.887924 35 H 8.878620 8.769398 9.763477 3.994240 4.506072 36 H 10.846517 8.208074 10.248681 6.358397 4.868495 37 H 7.534170 5.568676 6.977516 6.764576 6.013480 38 H 10.316938 9.161060 10.711838 2.430916 2.705320 39 O 6.019116 6.119494 6.878801 2.446020 3.953686 40 O 4.770301 6.048927 6.199704 4.150923 5.388880 41 C 6.190049 7.134355 7.493088 3.496005 5.163584 42 C 5.869927 7.270724 7.428131 4.084812 5.616947 43 H 5.765672 7.078622 7.174521 4.376498 5.985752 44 H 7.270845 8.088473 8.552700 3.508575 5.267205 45 H 5.893833 7.902327 7.738911 5.149873 6.707732 46 H 6.780886 7.902454 8.249262 3.860259 5.356891 26 27 28 29 30 26 C 0.000000 27 C 1.530842 0.000000 28 H 7.652309 7.282680 0.000000 29 H 3.867782 3.220687 4.274734 0.000000 30 H 5.424779 5.490037 4.282757 4.295709 0.000000 31 H 1.088959 2.188756 8.225415 4.349268 6.315385 32 H 1.093030 2.159061 8.397913 4.786300 5.673387 33 H 2.157478 1.092925 6.810670 2.561417 5.700188 34 H 2.176596 2.829477 5.957388 2.752318 4.414377 35 H 2.223650 3.429155 6.940818 4.224479 4.264584 36 H 6.260758 5.675670 2.472301 2.461214 4.950243 37 H 7.330510 7.213869 2.471041 4.948296 2.474420 38 H 2.186399 1.089104 8.241953 4.133842 6.437827 39 O 4.558267 4.456373 8.612505 6.194399 4.982582 40 O 5.276661 5.714027 8.378623 6.797784 4.164728 41 C 4.953323 5.195142 9.720998 7.242403 5.851791 42 C 4.886078 5.483212 9.334009 7.182244 5.241192 43 H 6.038070 6.203256 10.458041 8.186874 6.523402 44 H 4.644699 4.926283 10.262050 7.383144 6.567605 45 H 5.774320 6.483891 10.243222 8.221416 6.065874 46 H 4.027316 4.851705 9.064033 6.649772 5.141384 31 32 33 34 35 31 H 0.000000 32 H 1.762647 0.000000 33 H 2.474733 3.056127 0.000000 34 H 2.450560 3.063869 2.693452 0.000000 35 H 2.687213 2.471810 3.818053 1.769559 0.000000 36 H 6.665873 7.178724 4.947173 4.716348 6.160912 37 H 8.090377 7.805295 7.101084 5.845604 6.194252 38 H 2.602792 2.476601 1.759947 3.849422 4.309626 39 O 5.569314 3.926573 5.425796 5.702109 4.900066 40 O 6.227503 4.680367 6.576601 5.783576 4.519864 41 C 5.840265 4.083661 6.240957 6.271928 5.141927 42 C 5.731333 4.063526 6.459079 5.833300 4.421475 43 H 6.920680 5.161982 7.245758 7.340098 6.198023 44 H 5.410780 3.668511 6.013348 6.268491 5.178502 45 H 6.530202 4.891779 7.468549 6.716315 5.176779 46 H 4.788609 3.198114 5.800042 4.991011 3.483836 36 37 38 39 40 36 H 0.000000 37 H 4.284556 0.000000 38 H 6.545153 8.201819 0.000000 39 O 8.164026 7.301160 4.612453 0.000000 40 O 8.469487 6.563154 6.202464 2.427836 0.000000 41 C 9.297212 8.274370 5.269386 1.413179 2.323141 42 C 9.122467 7.702548 5.801936 2.344612 1.397779 43 H 10.162324 8.892398 6.213040 2.060133 2.767315 44 H 9.594754 8.995388 4.821923 2.059437 3.267654 45 H 10.130995 8.490966 6.761107 3.285703 2.055866 46 H 8.681390 7.601120 5.229779 2.794171 2.064863 41 42 43 44 45 41 C 0.000000 42 C 1.526741 0.000000 43 H 1.095867 2.167513 0.000000 44 H 1.092950 2.192493 1.776387 0.000000 45 H 2.186531 1.093323 2.413772 2.713012 0.000000 46 H 2.167608 1.100833 3.054545 2.413967 1.775401 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2903345 0.1867018 0.1266137 Leave Link 202 at Tue Mar 13 14:31:12 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2337.2805362755 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035907902 Hartrees. Nuclear repulsion after empirical dispersion term = 2337.2769454853 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3720 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20575 GePol: Number of points with low weight = 242 GePol: Fraction of low-weight points (<1% of avg) = 6.51% GePol: Cavity surface area = 401.005 Ang**2 GePol: Cavity volume = 505.611 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084851904 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2337.2684602949 Hartrees. Leave Link 301 at Tue Mar 13 14:31:12 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= 61075 NPrTT= 188181 LenC2= 52170 LenP2D= 111406. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.84D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 14:31:16 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 14:31:16 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000079 0.000058 0.000220 Rot= 1.000000 -0.000040 0.000022 -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= -1555.75215255428 Leave Link 401 at Tue Mar 13 14:31:26 2018, MaxMem= 3087007744 cpu: 117.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 1.06D-14 for 1281 733. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-07 for 2053 2003. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2030. Iteration 2 A*A^-1 deviation from orthogonality is 1.22D-14 for 2963 273. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 38. Iteration 2 A^-1*A deviation from orthogonality is 7.92D-16 for 2025 27. E= -1556.37305424297 DIIS: error= 3.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37305424297 IErMin= 1 ErrMin= 3.47D-04 ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-05 BMatP= 6.96D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=9.31D-04 OVMax= 1.78D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 E= -1556.37314971948 Delta-E= -0.000095476506 Rises=F Damp=F DIIS: error= 8.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37314971948 IErMin= 2 ErrMin= 8.19D-05 ErrMax= 8.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 6.96D-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= 0.272 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=1.20D-04 DE=-9.55D-05 OVMax= 5.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.14D+00 E= -1556.37315537157 Delta-E= -0.000005652091 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37315537157 IErMin= 3 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-01 0.160D+00 0.870D+00 Coeff: -0.298D-01 0.160D+00 0.870D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=8.49D-05 DE=-5.65D-06 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 1.16D+00 1.07D+00 E= -1556.37315559816 Delta-E= -0.000000226590 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37315559816 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-02-0.123D+00 0.521D+00 0.599D+00 Coeff: 0.393D-02-0.123D+00 0.521D+00 0.599D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=4.62D-05 DE=-2.27D-07 OVMax= 6.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.73D-01 E= -1556.37315576811 Delta-E= -0.000000169946 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37315576811 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.393D-01 0.741D-01 0.139D+00 0.823D+00 Coeff: 0.256D-02-0.393D-01 0.741D-01 0.139D+00 0.823D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.96D-08 MaxDP=4.30D-06 DE=-1.70D-07 OVMax= 1.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.08D-01 1.03D+00 E= -1556.37315577124 Delta-E= -0.000000003130 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37315577124 IErMin= 6 ErrMin= 4.97D-07 ErrMax= 4.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.374D-02-0.166D-01 0.201D-03 0.290D+00 0.730D+00 Coeff: 0.598D-03-0.374D-02-0.166D-01 0.201D-03 0.290D+00 0.730D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=2.23D-06 DE=-3.13D-09 OVMax= 6.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.14D-01 1.09D+00 CP: 9.33D-01 E= -1556.37315577157 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37315577157 IErMin= 7 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.472D-02-0.209D-01-0.227D-01 0.135D-01 0.359D+00 Coeff-Com: 0.666D+00 Coeff: -0.117D-03 0.472D-02-0.209D-01-0.227D-01 0.135D-01 0.359D+00 Coeff: 0.666D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=7.19D-07 DE=-3.28D-10 OVMax= 2.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.67D-09 CP: 1.00D+00 1.17D+00 1.23D+00 7.15D-01 1.10D+00 CP: 1.05D+00 8.62D-01 E= -1556.37315577156 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37315577157 IErMin= 8 ErrMin= 5.89D-08 ErrMax= 5.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 8.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-04 0.214D-02-0.769D-02-0.924D-02-0.808D-02 0.109D+00 Coeff-Com: 0.271D+00 0.643D+00 Coeff: -0.768D-04 0.214D-02-0.769D-02-0.924D-02-0.808D-02 0.109D+00 Coeff: 0.271D+00 0.643D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=1.14D-07 DE= 6.37D-12 OVMax= 5.87D-07 Error on total polarization charges = 0.01682 SCF Done: E(RM062X) = -1556.37315577 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0037 KE= 1.550698483487D+03 PE=-8.332723317668D+03 EE= 2.888383218115D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.32 (included in total energy above) Leave Link 502 at Tue Mar 13 14:51:08 2018, MaxMem= 3087007744 cpu: 14110.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 14:51:08 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.54231905D+02 Leave Link 801 at Tue Mar 13 14:51:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 14:51:08 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 Tue Mar 13 14:51:09 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 14:51:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 14:51:09 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= 61075 NPrTT= 188181 LenC2= 52170 LenP2D= 111406. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Tue Mar 13 14:51:35 2018, MaxMem= 3087007744 cpu: 314.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 14:51:35 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 Tue Mar 13 14:57:23 2018, MaxMem= 3087007744 cpu: 4161.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21405836D+00 1.43900357D+00 5.76603899D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000142014 0.000005588 0.000013129 2 6 -0.000101093 0.000010062 -0.000057233 3 6 -0.000066078 0.000002549 0.000008218 4 6 -0.000136989 0.000010815 -0.000170922 5 6 -0.000090745 0.000009686 -0.000024551 6 6 -0.000162419 0.000019257 -0.000206794 7 6 -0.000125968 0.000009406 -0.000138498 8 8 -0.000096442 -0.000021648 -0.000106783 9 14 0.000043436 -0.000238170 -0.000292980 10 1 -0.000000342 -0.000009297 -0.000010679 11 6 -0.000129629 0.000060901 0.000139371 12 6 0.000085321 -0.000048420 0.000079962 13 6 0.000036665 -0.000018719 -0.000005367 14 6 0.000064412 0.000100588 0.000100661 15 6 0.000058311 0.000031352 0.000029372 16 6 0.000133010 0.000205015 0.000282525 17 6 0.000125709 0.000136567 0.000208648 18 6 0.000143027 0.000265285 0.000315482 19 1 0.000003465 0.000006180 0.000006948 20 1 -0.000006939 -0.000006113 -0.000001483 21 1 0.000025213 0.000027774 0.000027638 22 1 0.000013029 0.000013730 0.000020017 23 1 0.000036458 0.000022279 0.000041520 24 1 0.000009479 -0.000005037 0.000004664 25 1 0.000013100 -0.000009389 0.000008363 26 6 -0.000049258 0.000029953 0.000238924 27 6 0.000054425 -0.000037470 0.000216841 28 1 -0.000010974 0.000000164 -0.000014307 29 1 -0.000008747 0.000003249 0.000010908 30 1 -0.000011872 0.000001369 -0.000018604 31 1 -0.000013628 0.000007267 0.000024822 32 1 -0.000004067 0.000001583 0.000019660 33 1 0.000004436 -0.000002584 0.000019812 34 1 -0.000012792 0.000006830 0.000012229 35 1 -0.000015317 0.000010420 0.000004637 36 1 -0.000007244 0.000000300 0.000003246 37 1 -0.000010077 -0.000001562 -0.000027722 38 1 0.000006818 -0.000001007 0.000027828 39 8 0.000114606 -0.000109655 -0.000174186 40 8 0.000012409 -0.000212372 -0.000232188 41 6 0.000125499 -0.000106137 -0.000163227 42 6 0.000057937 -0.000134473 -0.000164152 43 1 0.000015376 -0.000011056 -0.000016348 44 1 0.000012510 -0.000003779 -0.000011385 45 1 0.000006417 -0.000012738 -0.000016724 46 1 0.000001568 -0.000008547 -0.000011294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315482 RMS 0.000094928 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 14:57:23 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 47 Step number 1 out of a maximum of 500 Point Number: 47 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.775737 -0.031049 0.327014 2 6 1.761929 1.753917 0.443388 3 6 2.869433 2.490189 0.023213 4 6 0.653602 2.397475 0.984436 5 6 2.866839 3.868929 0.150991 6 6 0.658780 3.779950 1.112046 7 6 1.762372 4.511933 0.699079 8 8 0.417888 -0.589171 0.778459 9 14 -0.946384 -1.117535 -0.308123 10 1 -0.337054 -0.200039 -1.375065 11 6 3.115092 -0.737418 1.320472 12 6 2.373915 -0.617620 -1.283776 13 6 -2.623305 -0.207539 -0.430884 14 6 -3.802495 -0.686812 0.154495 15 6 -2.731493 0.926416 -1.239504 16 6 -5.028122 -0.074670 -0.073867 17 6 -3.949973 1.557673 -1.463195 18 6 -5.105562 1.050651 -0.885750 19 1 -3.747689 -1.561476 0.788953 20 1 -1.838811 1.316416 -1.718045 21 1 -5.926987 -0.476309 0.379057 22 1 -3.999948 2.436070 -2.095547 23 1 -6.060943 1.528097 -1.067114 24 1 1.688758 -1.413425 -1.586970 25 1 2.335548 0.164814 -2.039364 26 6 3.740619 -1.791805 0.396021 27 6 3.779549 -1.171966 -1.003179 28 1 1.763492 5.589588 0.800800 29 1 3.733224 1.992236 -0.404426 30 1 -0.204777 1.819215 1.303008 31 1 4.730226 -2.081978 0.745747 32 1 3.115385 -2.688257 0.382929 33 1 4.517399 -0.365988 -1.024673 34 1 3.833740 0.053491 1.546578 35 1 2.725689 -1.127605 2.259721 36 1 3.724014 4.442777 -0.175648 37 1 -0.201531 4.282853 1.533720 38 1 4.064390 -1.897675 -1.763679 39 8 -0.474969 -2.484232 -1.193682 40 8 -1.492635 -2.128330 0.981651 41 6 -0.729367 -3.710364 -0.538735 42 6 -0.851052 -3.369611 0.944512 43 1 -1.666336 -4.140806 -0.909857 44 1 0.080712 -4.415242 -0.742349 45 1 -1.429141 -4.118798 1.492131 46 1 0.148295 -3.309073 1.402193 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 12.56725 # 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 Tue Mar 13 14:57:23 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 1.773725 -0.030971 0.327241 2 6 0 1.758385 1.754124 0.441181 3 6 0 2.866905 2.490281 0.023460 4 6 0 0.648271 2.397909 0.978255 5 6 0 2.863600 3.869139 0.149857 6 6 0 0.652690 3.780537 1.104375 7 6 0 1.757335 4.512395 0.694002 8 8 0 0.415191 -0.589891 0.775637 9 14 0 -0.945655 -1.121192 -0.312706 10 1 0 -0.336435 -0.204193 -1.380294 11 6 0 3.110485 -0.734992 1.325735 12 6 0 2.376892 -0.619494 -1.280927 13 6 0 -2.621110 -0.208046 -0.431165 14 6 0 -3.799593 -0.683660 0.158608 15 6 0 -2.728537 0.927156 -1.238144 16 6 0 -5.023834 -0.066561 -0.063667 17 6 0 -3.945574 1.563266 -1.455854 18 6 0 -5.100518 1.060059 -0.873826 19 1 0 -3.745346 -1.559205 0.791885 20 1 0 -1.836405 1.314490 -1.719859 21 1 0 -5.922231 -0.465263 0.392769 22 1 0 -3.994954 2.442577 -2.086980 23 1 0 -6.054824 1.541463 -1.050294 24 1 0 1.692693 -1.415697 -1.585270 25 1 0 2.340805 0.162013 -2.037589 26 6 0 3.738823 -1.790863 0.404894 27 6 0 3.781763 -1.173297 -0.995196 28 1 0 1.757873 5.590151 0.794659 29 1 0 3.732034 1.992141 -0.401242 30 1 0 -0.210832 1.819707 1.294992 31 1 0 4.727460 -2.080308 0.757949 32 1 0 3.113804 -2.687456 0.391460 33 1 0 4.519563 -0.367255 -1.015769 34 1 0 3.828322 0.056493 1.552385 35 1 0 2.718505 -1.123579 2.264578 36 1 0 3.721602 4.442872 -0.174805 37 1 0 -0.209009 4.283649 1.522952 38 1 0 4.068990 -1.900207 -1.753646 39 8 0 -0.471846 -2.487120 -1.198593 40 8 0 -1.492313 -2.134204 0.975302 41 6 0 -0.724828 -3.714163 -0.544896 42 6 0 -0.848998 -3.374530 0.938365 43 1 0 -1.660528 -4.146078 -0.917494 44 1 0 0.086810 -4.417419 -0.747947 45 1 0 -1.426735 -4.124848 1.484806 46 1 0 0.149650 -3.312869 1.397451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788793 0.000000 3 C 2.764785 1.394717 0.000000 4 C 2.754982 1.391136 2.417127 0.000000 5 C 4.053412 2.404092 1.384643 2.785398 0.000000 6 C 4.048240 2.401819 2.781346 1.388375 2.409788 7 C 4.558175 2.769834 2.402023 2.404552 1.390574 8 O 1.535924 2.722211 4.008008 3.003719 5.125354 9 Si 2.998856 4.018410 5.262258 4.073236 6.295061 10 H 2.720010 3.397212 4.414986 3.647374 5.401261 11 C 1.810957 2.967543 3.486781 3.999789 4.758326 12 C 1.815592 2.997043 3.407674 4.146897 4.736228 13 C 4.463307 4.877609 6.132370 4.412065 6.858795 14 C 5.613939 6.075669 7.384739 5.472786 8.070081 15 C 4.861975 4.861736 5.945080 4.298648 6.469452 16 C 6.808883 7.040473 8.295107 6.271523 8.817423 17 C 6.199306 6.014176 7.032610 5.265447 7.366153 18 C 7.063152 7.018228 8.144353 6.186164 8.506823 19 H 5.745566 6.433676 7.791705 5.915856 8.576554 20 H 4.362788 4.217331 5.151967 3.824556 5.666755 21 H 7.708478 7.994990 9.280115 7.191109 9.799840 22 H 6.724920 6.321904 7.179230 5.563919 7.353794 23 H 8.102859 7.957132 9.036064 7.055494 9.294984 24 H 2.362568 3.762789 4.384456 4.712331 5.684292 25 H 2.439517 3.003054 3.153655 4.118158 4.336014 26 C 2.639102 4.060835 4.385650 5.236990 5.732947 27 C 2.661948 3.837582 3.911065 5.144589 5.251698 28 H 5.640545 3.852279 3.381404 3.384573 2.144828 29 H 2.908375 2.159079 1.084879 3.402536 2.140328 30 H 2.880975 2.147350 3.396900 1.082912 3.868287 31 H 3.620752 4.859899 4.989131 6.061580 6.264157 32 H 2.976046 4.644057 5.196667 5.681912 6.565814 33 H 3.075124 3.774527 3.460749 5.158407 4.695521 34 H 2.393742 2.898511 3.030719 3.990561 4.175409 35 H 2.416542 3.539461 4.254952 4.282683 5.424051 36 H 4.905257 3.385709 2.140660 3.867400 1.082008 37 H 4.896622 3.382213 3.863404 2.141878 3.390891 38 H 3.618339 4.848742 4.886666 6.135015 6.193677 39 O 3.661069 5.064676 6.116796 5.464142 7.303804 40 O 3.938347 5.096216 6.426091 5.012201 7.462939 41 C 4.535338 6.086120 7.191572 6.446923 8.418193 42 C 4.293196 5.774835 7.002927 5.963594 8.177766 43 H 5.502505 6.953225 8.088529 7.193621 9.265563 44 H 4.821062 6.503548 7.486008 7.052922 8.785423 45 H 5.323788 6.767307 8.020649 6.863571 9.170217 46 H 3.814947 5.401564 6.553463 5.747811 7.778383 6 7 8 9 10 6 C 0.000000 7 C 1.387178 0.000000 8 O 4.389204 5.276489 0.000000 9 Si 5.346940 6.329053 1.821722 0.000000 10 H 4.798961 5.561725 2.315544 1.533551 0.000000 11 C 5.145849 5.455747 2.754682 4.391573 4.414249 12 C 5.293658 5.533577 2.842288 3.496923 2.746724 13 C 5.383720 6.536004 3.289574 1.911810 2.473985 14 C 6.375450 7.626604 4.260742 2.925497 3.819892 15 C 5.006184 6.058893 4.029860 2.868943 2.649965 16 C 6.956106 8.217369 5.528228 4.219693 4.870746 17 C 5.710963 6.770703 5.350879 4.184808 4.019391 18 C 6.664359 7.836253 5.988832 4.726055 4.954930 19 H 6.924826 8.194718 4.271990 3.041421 4.263225 20 H 4.500363 5.382219 3.863140 2.950604 2.161392 21 H 7.858930 9.156612 6.350200 5.068949 5.866261 22 H 5.794435 6.716162 6.069581 5.014650 4.570510 23 H 7.392347 8.538081 7.052502 5.808388 5.988004 24 H 5.942780 6.351498 2.808531 2.943982 2.372154 25 H 5.080885 5.169899 3.491073 3.927169 2.780964 26 C 6.407338 6.613693 3.553352 4.786203 4.723573 27 C 6.224128 6.267280 3.848378 4.776713 4.248178 28 H 2.142908 1.082446 6.324245 7.319661 6.533833 29 H 3.866213 3.383884 4.365018 5.619738 4.725978 30 H 2.151014 3.389018 2.543186 3.431259 3.356949 31 H 7.146556 7.231146 4.562600 5.852388 5.808177 32 H 6.957030 7.332762 3.439460 4.407748 4.605416 33 H 6.054080 5.862098 4.483811 5.561594 4.872389 34 H 4.914657 4.988073 3.559580 5.258932 5.100369 35 H 5.446468 5.929145 2.794105 4.479784 4.843864 36 H 3.390164 2.148954 6.096260 7.263684 6.286182 37 H 1.082060 2.146158 4.969859 5.755397 5.346570 38 H 7.218742 7.242665 4.632974 5.275400 4.735359 39 O 6.771393 7.585801 2.878176 1.695598 2.294146 40 O 6.293000 7.403825 2.462386 1.727423 3.257273 41 C 7.796677 8.681720 3.578342 2.612695 3.628860 42 C 7.312838 8.310010 3.062494 2.579157 3.961052 43 H 8.501185 9.447108 4.452164 3.166504 4.184000 44 H 8.423645 9.198448 4.132688 3.481456 4.281386 45 H 8.183144 9.239352 4.048646 3.533332 4.976855 46 H 7.117257 8.019616 2.805668 2.987939 4.197143 11 12 13 14 15 11 C 0.000000 12 C 2.710385 0.000000 13 C 6.017936 5.086395 0.000000 14 C 7.008138 6.342346 1.401022 0.000000 15 C 6.590174 5.334732 1.396940 2.385960 0.000000 16 C 8.279154 7.520519 2.434780 1.388878 2.763197 17 C 7.925099 6.690936 2.437568 2.770645 1.390400 18 C 8.687971 7.674522 2.819841 2.408087 2.403473 19 H 6.925802 6.531569 2.141352 1.081925 3.367033 20 H 6.160173 4.656697 2.143505 3.372737 1.085347 21 H 9.084775 8.467614 3.412100 2.146653 3.846867 22 H 8.498872 7.115224 3.413938 3.854113 2.149612 23 H 9.738103 8.707282 3.903139 3.390971 3.387749 24 H 3.308692 1.093020 4.625935 5.808803 5.015649 25 H 3.564965 1.088390 5.228590 6.575937 5.188718 26 C 1.535454 2.463524 6.607045 7.623272 7.205133 27 C 2.455493 1.536881 6.499740 7.684268 6.845067 28 H 6.489918 6.576544 7.368665 8.405397 6.782602 29 H 3.287253 3.070976 6.723404 8.012413 6.601029 30 H 4.190296 4.391056 3.591774 4.520777 3.681340 31 H 2.178730 3.437465 7.675991 8.661436 8.283787 32 H 2.164485 2.759779 6.301859 7.201700 7.060735 33 H 2.757421 2.173700 7.166332 8.407594 7.366132 34 H 1.092295 3.254422 6.752749 7.789450 7.178963 35 H 1.089070 3.597416 6.051175 6.863981 6.793000 36 H 5.425436 5.353438 7.869356 9.108286 7.422617 37 H 6.020357 6.212040 5.460049 6.279163 5.023716 38 H 3.429147 2.174140 7.026365 8.188486 7.380115 39 O 4.719670 3.407362 3.225284 4.020990 4.092860 40 O 4.823520 4.728178 2.638638 2.845102 3.974860 41 C 5.204262 4.442903 3.987691 4.374134 5.102674 42 C 4.774381 4.787676 3.878481 4.068761 5.174395 43 H 6.279342 5.373047 4.082564 4.209743 5.194340 44 H 5.196445 4.466853 5.015177 5.465064 6.060607 45 H 5.665932 5.865523 4.520930 4.385320 5.884887 46 H 3.926466 4.403247 4.545423 4.903467 5.762650 16 17 18 19 20 16 C 0.000000 17 C 2.399410 0.000000 18 C 1.389788 1.387757 0.000000 19 H 2.143475 3.852563 3.386979 0.000000 20 H 3.848374 2.140136 3.381559 4.267439 0.000000 21 H 1.083703 3.382233 2.146178 2.468771 4.932007 22 H 3.383514 1.083488 2.146013 4.936033 2.463065 23 H 2.149910 2.147996 1.083324 4.282692 4.277253 24 H 7.017633 6.378167 7.265207 5.936642 4.463918 25 H 7.628010 6.466877 7.585125 6.928907 4.344910 26 C 8.942981 8.588511 9.375331 7.497746 6.726140 27 C 8.923629 8.210525 9.159559 7.745963 6.186924 28 H 8.872805 7.335525 8.387080 9.022124 6.125594 29 H 9.000969 7.761560 8.894161 8.363421 5.762419 30 H 5.344993 4.645559 5.402765 4.915582 3.462233 31 H 9.990894 9.664268 10.445753 8.488883 7.794133 32 H 8.561389 8.444881 9.117012 6.962846 6.706550 33 H 9.595485 8.693625 9.726424 8.543832 6.612286 34 H 8.999302 8.470734 9.306870 7.781342 6.661776 35 H 8.153638 8.091396 8.703733 6.643791 6.524348 36 H 9.840223 8.289681 9.474274 9.628849 6.562423 37 H 6.680137 5.498699 6.329529 6.868703 4.688298 38 H 9.428560 8.735992 9.675595 8.225561 6.723772 39 O 5.278992 5.342152 5.840595 3.941932 4.072589 40 O 4.222113 5.059672 5.161562 2.332471 4.390419 41 C 5.658448 6.249344 6.484447 3.943901 5.282376 42 C 5.419961 6.301023 6.405079 3.421358 5.479784 43 H 5.355680 6.173157 6.240136 3.736355 5.522004 44 H 6.746620 7.247747 7.544997 5.022537 6.123574 45 H 5.639732 6.880892 6.778133 3.526843 6.326461 46 H 6.279993 6.977743 7.200379 4.314283 5.922371 21 22 23 24 25 21 H 0.000000 22 H 4.280079 0.000000 23 H 2.475269 2.475841 0.000000 24 H 7.924836 6.891104 8.309934 0.000000 25 H 8.635849 6.733889 8.565292 1.764599 0.000000 26 C 9.751580 9.162027 10.446888 2.878915 3.425478 27 C 9.828288 8.645453 10.204479 2.184298 2.223959 28 H 9.788439 7.162827 8.990771 7.399339 6.150295 29 H 9.993704 7.921549 9.818705 4.144176 2.821794 30 H 6.217328 5.113245 6.303176 4.731506 4.512749 31 H 10.777646 10.228911 11.517144 3.891298 4.305713 32 H 9.305271 9.110123 10.199321 2.746705 3.823255 33 H 10.536823 9.029930 10.745327 3.068347 2.463985 34 H 9.833118 8.952207 10.327422 4.071011 3.887384 35 H 8.865628 8.759226 9.749980 3.994865 4.506001 36 H 10.835840 8.197733 10.235388 6.358357 4.868503 37 H 7.514677 5.545677 6.950880 6.764618 6.013892 38 H 10.319431 9.165046 10.715942 2.431027 2.705549 39 O 6.027191 6.124004 6.886299 2.445955 3.953837 40 O 4.769578 6.048776 6.199198 4.149342 5.389149 41 C 6.200610 7.139831 7.502392 3.494242 5.162459 42 C 5.873602 7.272447 7.431176 4.082395 5.615895 43 H 5.781635 7.087144 7.188574 4.375499 5.985393 44 H 7.282125 8.094031 8.562672 3.505753 5.264492 45 H 5.898694 7.904712 7.742933 5.147396 6.706624 46 H 6.781296 7.902161 8.249332 3.857054 5.354948 26 27 28 29 30 26 C 0.000000 27 C 1.530844 0.000000 28 H 7.652153 7.283127 0.000000 29 H 3.867948 3.221064 4.274712 0.000000 30 H 5.424782 5.490341 4.282801 4.295712 0.000000 31 H 1.088958 2.188728 8.225311 4.349648 6.315478 32 H 1.093027 2.159088 8.397612 4.786357 5.673103 33 H 2.157429 1.092921 6.811406 2.562146 5.700794 34 H 2.176573 2.829262 5.956700 2.751847 4.414741 35 H 2.223677 3.429157 6.939571 4.223926 4.264275 36 H 6.260655 5.676091 2.472315 2.461191 4.950287 37 H 7.330425 7.214263 2.471029 4.948268 2.474466 38 H 2.186381 1.089102 8.242608 4.134357 6.438077 39 O 4.559131 4.456534 8.613188 6.194527 4.983458 40 O 5.273332 5.711574 8.382243 6.798191 4.168669 41 C 4.952309 5.193085 9.722576 7.241973 5.854323 42 C 4.882692 5.479783 9.337126 7.182030 5.245429 43 H 6.037278 6.201773 10.459975 8.186817 6.525894 44 H 4.643817 4.923224 10.262726 7.381757 6.569926 45 H 5.770327 6.480008 10.246913 8.221169 6.070599 46 H 4.022913 4.847140 9.067166 6.649203 5.146239 31 32 33 34 35 31 H 0.000000 32 H 1.762620 0.000000 33 H 2.474641 3.056106 0.000000 34 H 2.450612 3.063909 2.693101 0.000000 35 H 2.687222 2.471951 3.817920 1.769600 0.000000 36 H 6.665857 7.178555 4.947856 4.715389 6.159722 37 H 8.090359 7.804977 7.101789 5.845490 6.193421 38 H 2.602716 2.476615 1.759949 3.849213 4.309650 39 O 5.570130 3.927505 5.425995 5.703446 4.902156 40 O 6.223803 4.675818 6.574886 5.782849 4.518250 41 C 5.839035 4.082400 6.239163 6.272768 5.144007 42 C 5.727516 4.058937 6.456298 5.833203 4.421842 43 H 6.919603 5.160928 7.244493 7.340938 6.199758 44 H 5.409755 3.667931 6.010396 6.269476 5.181747 45 H 6.525533 4.886511 7.465308 6.715936 5.176743 46 H 4.783776 3.192079 5.796241 4.990915 3.484812 36 37 38 39 40 36 H 0.000000 37 H 4.284558 0.000000 38 H 6.545843 8.202283 0.000000 39 O 8.164431 7.302001 4.612130 0.000000 40 O 8.471457 6.567772 6.199194 2.427287 0.000000 41 C 9.297576 8.276900 5.266138 1.413136 2.322995 42 C 9.123667 7.707077 5.797168 2.344425 1.397723 43 H 10.163118 8.895110 6.210512 2.060126 2.767419 44 H 9.594007 8.997393 4.817214 2.059425 3.267459 45 H 10.132398 8.496301 6.755708 3.285513 2.055860 46 H 8.682301 7.606016 5.223624 2.794202 2.064826 41 42 43 44 45 41 C 0.000000 42 C 1.526707 0.000000 43 H 1.095862 2.167505 0.000000 44 H 1.092957 2.192487 1.776389 0.000000 45 H 2.186556 1.093323 2.413742 2.713227 0.000000 46 H 2.167593 1.100845 3.054496 2.413858 1.775367 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899455 0.1871250 0.1266737 Leave Link 202 at Tue Mar 13 14:57:24 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2337.5207640043 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035925701 Hartrees. Nuclear repulsion after empirical dispersion term = 2337.5171714342 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3714 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-11 GePol: Maximum weight of points = 0.20628 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.54% GePol: Cavity surface area = 401.083 Ang**2 GePol: Cavity volume = 505.708 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084819338 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2337.5086895004 Hartrees. Leave Link 301 at Tue Mar 13 14:57:24 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= 61075 NPrTT= 188181 LenC2= 52172 LenP2D= 111425. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.84D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 959 959 959 959 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 14:57:28 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 14:57:28 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000076 0.000059 0.000215 Rot= 1.000000 -0.000041 0.000021 -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= -1555.75222779686 Leave Link 401 at Tue Mar 13 14:57:38 2018, MaxMem= 3087007744 cpu: 117.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-14 for 2064 33. Iteration 1 A^-1*A deviation from unit magnitude is 1.59D-14 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-07 for 3175 2196. Iteration 2 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3093. Iteration 2 A*A^-1 deviation from orthogonality is 1.24D-14 for 2038 1547. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 38. Iteration 2 A^-1*A deviation from orthogonality is 1.08D-15 for 1836 325. E= -1556.37314283332 DIIS: error= 3.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37314283332 IErMin= 1 ErrMin= 3.39D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-05 BMatP= 6.75D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=9.41D-04 OVMax= 1.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1556.37323536677 Delta-E= -0.000092533458 Rises=F Damp=F DIIS: error= 8.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37323536677 IErMin= 2 ErrMin= 8.02D-05 ErrMax= 8.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 6.75D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.23D-04 DE=-9.25D-05 OVMax= 5.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.15D+00 E= -1556.37324083803 Delta-E= -0.000005471256 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37324083803 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.153D+00 0.876D+00 Coeff: -0.291D-01 0.153D+00 0.876D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=8.22D-05 DE=-5.47D-06 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.79D-07 CP: 1.00D+00 1.17D+00 1.08D+00 E= -1556.37324105514 Delta-E= -0.000000217113 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37324105514 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-02-0.123D+00 0.524D+00 0.595D+00 Coeff: 0.391D-02-0.123D+00 0.524D+00 0.595D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.00D-07 MaxDP=4.52D-05 DE=-2.17D-07 OVMax= 6.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.70D-01 E= -1556.37324121771 Delta-E= -0.000000162565 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37324121771 IErMin= 5 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.393D-01 0.751D-01 0.140D+00 0.822D+00 Coeff: 0.256D-02-0.393D-01 0.751D-01 0.140D+00 0.822D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=4.42D-06 DE=-1.63D-07 OVMax= 1.48D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.05D-01 1.02D+00 E= -1556.37324122052 Delta-E= -0.000000002808 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37324122052 IErMin= 6 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-03-0.350D-02-0.171D-01-0.274D-03 0.284D+00 0.737D+00 Coeff: 0.582D-03-0.350D-02-0.171D-01-0.274D-03 0.284D+00 0.737D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.31D-06 DE=-2.81D-09 OVMax= 6.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.12D-01 1.09D+00 CP: 9.36D-01 E= -1556.37324122102 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37324122102 IErMin= 7 ErrMin= 2.83D-07 ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.472D-02-0.212D-01-0.226D-01 0.137D-01 0.364D+00 Coeff-Com: 0.661D+00 Coeff: -0.116D-03 0.472D-02-0.212D-01-0.226D-01 0.137D-01 0.364D+00 Coeff: 0.661D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=7.11D-07 DE=-5.07D-10 OVMax= 2.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.61D-09 CP: 1.00D+00 1.17D+00 1.23D+00 7.12D-01 1.10D+00 CP: 1.05D+00 8.56D-01 E= -1556.37324122115 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37324122115 IErMin= 8 ErrMin= 5.78D-08 ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 8.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-04 0.213D-02-0.774D-02-0.917D-02-0.801D-02 0.110D+00 Coeff-Com: 0.269D+00 0.644D+00 Coeff: -0.764D-04 0.213D-02-0.774D-02-0.917D-02-0.801D-02 0.110D+00 Coeff: 0.269D+00 0.644D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=1.18D-07 DE=-1.25D-10 OVMax= 5.83D-07 Error on total polarization charges = 0.01681 SCF Done: E(RM062X) = -1556.37324122 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0037 KE= 1.550698459781D+03 PE=-8.333201525707D+03 EE= 2.888621135204D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.32 (included in total energy above) Leave Link 502 at Tue Mar 13 15:17:17 2018, MaxMem= 3087007744 cpu: 14080.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 15:17:17 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.53615977D+02 Leave Link 801 at Tue Mar 13 15:17:17 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 15:17:17 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 Tue Mar 13 15:17:18 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 15:17:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 15:17:18 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= 61075 NPrTT= 188181 LenC2= 52172 LenP2D= 111425. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 298 Leave Link 701 at Tue Mar 13 15:17:44 2018, MaxMem= 3087007744 cpu: 312.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 15:17:44 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 Tue Mar 13 15:23:30 2018, MaxMem= 3087007744 cpu: 4148.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21308836D+00 1.44375881D+00 5.85243469D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000130135 -0.000001351 0.000017534 2 6 -0.000100415 0.000006650 -0.000056052 3 6 -0.000067972 0.000003015 0.000004675 4 6 -0.000135058 0.000005668 -0.000166084 5 6 -0.000096454 0.000009034 -0.000029078 6 6 -0.000164374 0.000012983 -0.000203239 7 6 -0.000130610 0.000007104 -0.000139954 8 8 -0.000087344 -0.000029605 -0.000098345 9 14 0.000044705 -0.000222912 -0.000277900 10 1 -0.000000125 -0.000008239 -0.000009966 11 6 -0.000121200 0.000060514 0.000136571 12 6 0.000085726 -0.000050102 0.000080605 13 6 0.000037478 -0.000014983 -0.000000424 14 6 0.000067808 0.000100484 0.000101250 15 6 0.000059810 0.000033355 0.000031312 16 6 0.000130134 0.000200543 0.000275502 17 6 0.000121912 0.000133580 0.000202609 18 6 0.000142089 0.000257498 0.000305141 19 1 0.000003951 0.000006295 0.000007795 20 1 -0.000007238 -0.000005967 -0.000000896 21 1 0.000025196 0.000027308 0.000026577 22 1 0.000012356 0.000013631 0.000019124 23 1 0.000034105 0.000022137 0.000039474 24 1 0.000009385 -0.000005214 0.000004742 25 1 0.000013034 -0.000009580 0.000008496 26 6 -0.000043517 0.000030084 0.000235035 27 6 0.000055073 -0.000038954 0.000212597 28 1 -0.000011489 -0.000000358 -0.000014577 29 1 -0.000008861 0.000003530 0.000010514 30 1 -0.000012270 0.000000405 -0.000018167 31 1 -0.000012856 0.000007432 0.000024238 32 1 -0.000003818 0.000001549 0.000019689 33 1 0.000004773 -0.000002649 0.000019136 34 1 -0.000011930 0.000006975 0.000011664 35 1 -0.000014184 0.000010356 0.000004465 36 1 -0.000007442 0.000000731 0.000002348 37 1 -0.000010268 -0.000002365 -0.000027168 38 1 0.000006431 -0.000000980 0.000027282 39 8 0.000107628 -0.000098200 -0.000173090 40 8 0.000011833 -0.000204916 -0.000225978 41 6 0.000116893 -0.000098205 -0.000165376 42 6 0.000053389 -0.000131140 -0.000165126 43 1 0.000013883 -0.000010199 -0.000016697 44 1 0.000011982 -0.000003824 -0.000012010 45 1 0.000005956 -0.000012455 -0.000016940 46 1 0.000002030 -0.000008664 -0.000011307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305141 RMS 0.000092435 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 15:23:31 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 48 Step number 1 out of a maximum of 500 Point Number: 48 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.773725 -0.030971 0.327241 2 6 1.758385 1.754124 0.441181 3 6 2.866905 2.490281 0.023460 4 6 0.648271 2.397909 0.978255 5 6 2.863600 3.869139 0.149857 6 6 0.652690 3.780537 1.104375 7 6 1.757335 4.512395 0.694002 8 8 0.415191 -0.589891 0.775637 9 14 -0.945655 -1.121192 -0.312706 10 1 -0.336435 -0.204193 -1.380294 11 6 3.110485 -0.734992 1.325735 12 6 2.376892 -0.619494 -1.280927 13 6 -2.621110 -0.208046 -0.431165 14 6 -3.799593 -0.683660 0.158608 15 6 -2.728537 0.927156 -1.238144 16 6 -5.023834 -0.066561 -0.063667 17 6 -3.945574 1.563266 -1.455854 18 6 -5.100518 1.060059 -0.873826 19 1 -3.745346 -1.559205 0.791885 20 1 -1.836405 1.314490 -1.719859 21 1 -5.922231 -0.465263 0.392769 22 1 -3.994954 2.442577 -2.086980 23 1 -6.054824 1.541463 -1.050294 24 1 1.692693 -1.415697 -1.585270 25 1 2.340805 0.162013 -2.037589 26 6 3.738823 -1.790863 0.404894 27 6 3.781763 -1.173297 -0.995196 28 1 1.757873 5.590151 0.794659 29 1 3.732034 1.992141 -0.401242 30 1 -0.210832 1.819707 1.294992 31 1 4.727460 -2.080308 0.757949 32 1 3.113804 -2.687456 0.391460 33 1 4.519563 -0.367255 -1.015769 34 1 3.828322 0.056493 1.552385 35 1 2.718505 -1.123579 2.264578 36 1 3.721602 4.442872 -0.174805 37 1 -0.209009 4.283649 1.522952 38 1 4.068990 -1.900207 -1.753646 39 8 -0.471846 -2.487120 -1.198593 40 8 -1.492313 -2.134204 0.975302 41 6 -0.724828 -3.714163 -0.544896 42 6 -0.848998 -3.374530 0.938365 43 1 -1.660528 -4.146078 -0.917494 44 1 0.086810 -4.417419 -0.747947 45 1 -1.426735 -4.124848 1.484806 46 1 0.149650 -3.312869 1.397451 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 12.83637 # 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 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 13 15:23:31 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 1.771832 -0.030997 0.327540 2 6 0 1.754801 1.754226 0.438965 3 6 0 2.864226 2.490367 0.023594 4 6 0 0.642878 2.398144 0.972098 5 6 0 2.860074 3.869348 0.148532 6 6 0 0.646403 3.780929 1.096653 7 6 0 1.751989 4.512762 0.688764 8 8 0 0.412704 -0.590850 0.772973 9 14 0 -0.944884 -1.124689 -0.317149 10 1 0 -0.335708 -0.208016 -1.385202 11 6 0 3.106095 -0.732515 1.331012 12 6 0 2.379943 -0.621473 -1.277997 13 6 0 -2.618863 -0.208382 -0.431288 14 6 0 -3.796610 -0.680370 0.162861 15 6 0 -2.725553 0.928002 -1.236710 16 6 0 -5.019458 -0.058453 -0.053475 17 6 0 -3.941142 1.568835 -1.448577 18 6 0 -5.095411 1.069378 -0.862024 19 1 0 -3.742906 -1.556720 0.795055 20 1 0 -1.833993 1.312706 -1.721577 21 1 0 -5.917357 -0.454254 0.406451 22 1 0 -3.989942 2.449003 -2.078550 23 1 0 -6.048635 1.554624 -1.033721 24 1 0 1.696691 -1.418070 -1.583469 25 1 0 2.346113 0.159106 -2.035724 26 6 0 3.737203 -1.789909 0.413820 27 6 0 3.784051 -1.174711 -0.987191 28 1 0 1.751838 5.590623 0.788296 29 1 0 3.730712 1.992111 -0.398193 30 1 0 -0.216871 1.819926 1.287072 31 1 0 4.724893 -2.078566 0.770154 32 1 0 3.112423 -2.686661 0.400154 33 1 0 4.521792 -0.368601 -1.006948 34 1 0 3.823099 0.059602 1.558075 35 1 0 2.711639 -1.119450 2.269502 36 1 0 3.718814 4.443043 -0.174239 37 1 0 -0.216703 4.284177 1.512156 38 1 0 4.073601 -1.902863 -1.743560 39 8 0 -0.468848 -2.489750 -1.203584 40 8 0 -1.491988 -2.140018 0.968978 41 6 0 -0.720515 -3.717761 -0.551287 42 6 0 -0.847052 -3.379442 0.932040 43 1 0 -1.655009 -4.150989 -0.925368 44 1 0 0.092587 -4.419458 -0.753906 45 1 0 -1.424471 -4.130910 1.477234 46 1 0 0.150925 -3.316807 1.392476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788778 0.000000 3 C 2.764595 1.394727 0.000000 4 C 2.755125 1.391127 2.417137 0.000000 5 C 4.053271 2.404105 1.384635 2.785437 0.000000 6 C 4.048321 2.401797 2.781321 1.388388 2.409791 7 C 4.558138 2.769825 2.402001 2.404582 1.390571 8 O 1.535928 2.722529 4.008170 3.004449 5.125711 9 Si 2.998721 4.018477 5.262514 4.073512 6.295631 10 H 2.721497 3.398265 4.416510 3.647816 5.402801 11 C 1.810895 2.967427 3.486375 3.999660 4.757723 12 C 1.815547 2.997116 3.407670 4.147096 4.736347 13 C 4.459314 4.872176 6.128167 4.404818 6.854402 14 C 5.608596 6.068085 7.378327 5.462707 8.062976 15 C 4.857266 4.854287 5.939275 4.287946 6.462944 16 C 6.802025 7.029857 8.285826 6.256894 8.806558 17 C 6.192909 6.003412 7.023500 5.249825 7.355247 18 C 7.055842 7.006211 8.133840 6.169083 8.494163 19 H 5.740970 6.427593 7.786416 5.908248 8.570855 20 H 4.359632 4.212164 5.148376 3.816930 5.662861 21 H 7.701233 7.983761 9.270037 7.175849 9.787919 22 H 6.718460 6.310520 7.169403 5.547257 7.341662 23 H 8.094871 7.943693 9.024003 7.036419 9.280128 24 H 2.362535 3.762589 4.384252 4.712211 5.684195 25 H 2.439458 3.003022 3.153412 4.118409 4.336014 26 C 2.638920 4.060965 4.385787 5.237013 5.732967 27 C 2.661884 3.838026 3.911593 5.145004 5.252250 28 H 5.640506 3.852271 3.381385 3.384598 2.144826 29 H 2.908070 2.159085 1.084878 3.402540 2.140311 30 H 2.881243 2.147346 3.396915 1.082919 3.868332 31 H 3.620638 4.860188 4.989447 6.061729 6.264315 32 H 2.975737 4.643933 5.196635 5.681638 6.565687 33 H 3.075243 3.775354 3.461681 5.159212 4.696450 34 H 2.393768 2.898623 3.030295 3.990733 4.174732 35 H 2.416440 3.538985 4.254193 4.282113 5.422974 36 H 4.905054 3.385720 2.140654 3.867438 1.082007 37 H 4.896766 3.382192 3.863380 2.141884 3.390887 38 H 3.618215 4.849180 4.887319 6.135415 6.194439 39 O 3.662028 5.064969 6.116937 5.464525 7.303976 40 O 3.938519 5.097812 6.427350 5.015235 7.464989 41 C 4.536117 6.086906 7.191781 6.448553 8.418704 42 C 4.293723 5.776444 7.003822 5.966740 8.179341 43 H 5.503394 6.954118 8.088981 7.195262 9.266339 44 H 4.821616 6.503865 7.485464 7.054191 8.785083 45 H 5.324231 6.769091 8.021677 6.867142 9.172071 46 H 3.815492 5.403422 6.554320 5.751469 7.779955 6 7 8 9 10 6 C 0.000000 7 C 1.387181 0.000000 8 O 4.389970 5.277085 0.000000 9 Si 5.347534 6.329758 1.821097 0.000000 10 H 4.799565 5.562874 2.316117 1.533662 0.000000 11 C 5.145502 5.455183 2.754239 4.390975 4.415759 12 C 5.293889 5.533791 2.842085 3.497274 2.749036 13 C 5.376910 6.530548 3.284345 1.911767 2.474418 14 C 6.365180 7.617883 4.254242 2.925777 3.820662 15 C 4.995384 6.050317 4.024226 2.868783 2.650273 16 C 6.940147 8.203623 5.520403 4.220017 4.871692 17 C 5.693604 6.756232 5.343734 4.184826 4.019996 18 C 6.645100 7.819765 5.980711 4.726277 4.955827 19 H 6.917188 8.188027 4.266437 3.041805 4.263980 20 H 4.492984 5.376743 3.859268 2.950225 2.161158 21 H 7.841945 9.141653 6.342134 5.069376 5.867321 22 H 5.775087 6.699768 6.062605 5.014598 4.570986 23 H 7.370106 8.518643 7.043870 5.808655 5.988988 24 H 5.942705 6.351446 2.808155 2.944071 2.373644 25 H 5.081181 5.170120 3.491316 3.928396 2.783905 26 C 6.407304 6.613647 3.552327 4.785266 4.725195 27 C 6.224597 6.267811 3.847734 4.776429 4.250332 28 H 2.142910 1.082447 6.324882 7.320501 6.534995 29 H 3.866186 3.383859 4.364917 5.619805 4.727634 30 H 2.151054 3.389063 2.544112 3.431368 3.356742 31 H 7.146633 7.231210 4.561610 5.851365 5.809836 32 H 6.956730 7.332515 3.438009 4.406361 4.606602 33 H 6.054946 5.863016 4.483539 5.561658 4.874851 34 H 4.914528 4.987568 3.559533 5.258581 5.101978 35 H 5.445593 5.928024 2.793585 4.478945 4.844986 36 H 3.390172 2.148962 6.096527 7.264305 6.287919 37 H 1.082060 2.146153 4.970758 5.756078 5.346835 38 H 7.219279 7.243365 4.632115 5.274978 4.737398 39 O 6.771727 7.586058 2.879190 1.695809 2.292819 40 O 6.296557 7.406848 2.462964 1.727524 3.257572 41 C 7.798367 8.682886 3.579864 2.613271 3.627919 42 C 7.316312 8.312706 3.064071 2.579526 3.960937 43 H 8.502963 9.448473 4.453581 3.167443 4.183184 44 H 8.424822 9.198884 4.134257 3.481753 4.279978 45 H 8.187219 9.242545 4.050089 3.533720 4.976749 46 H 7.121156 8.022517 2.807696 2.988142 4.197247 11 12 13 14 15 11 C 0.000000 12 C 2.710453 0.000000 13 C 6.012949 5.086808 0.000000 14 C 7.001045 6.342661 1.401026 0.000000 15 C 6.584727 5.335604 1.396945 2.385963 0.000000 16 C 8.270174 7.521143 2.434765 1.388863 2.763176 17 C 7.917441 6.691985 2.437581 2.770658 1.390400 18 C 8.678763 7.675476 2.819840 2.408088 2.403457 19 H 6.919204 6.531579 2.141356 1.081916 3.367034 20 H 6.156760 4.657796 2.143496 3.372732 1.085345 21 H 9.074962 8.468206 3.412085 2.146633 3.846845 22 H 8.491226 7.116470 3.413946 3.854125 2.149609 23 H 9.727901 8.708387 3.903134 3.390962 3.387733 24 H 3.309170 1.093029 4.627620 5.811215 5.018021 25 H 3.564754 1.088393 5.230703 6.578111 5.191476 26 C 1.535454 2.463664 6.604166 7.619212 7.202673 27 C 2.455449 1.536931 6.499240 7.683320 6.845334 28 H 6.489271 6.576794 7.363347 8.396535 6.774048 29 H 3.286927 3.070742 6.720146 8.007341 6.596878 30 H 4.190345 4.391293 3.582786 4.508865 3.668581 31 H 2.178743 3.437562 7.672796 8.656776 8.281069 32 H 2.164538 2.760021 6.299270 7.198350 7.058830 33 H 2.757297 2.173691 7.165613 8.406038 7.366002 34 H 1.092292 3.254208 6.747463 7.781655 7.172851 35 H 1.089071 3.597603 6.044713 6.854782 6.785915 36 H 5.424721 5.353520 7.865619 9.101900 7.417157 37 H 6.020050 6.212321 5.452562 6.267620 5.011438 38 H 3.429107 2.174210 7.027261 8.189576 7.382357 39 O 4.721469 3.407581 3.228567 4.026789 4.095710 40 O 4.822292 4.727233 2.638524 2.844588 3.974857 41 C 5.205544 4.441616 3.991725 4.381565 5.106182 42 C 4.774177 4.785828 3.879897 4.071427 5.175550 43 H 6.280551 5.372398 4.088677 4.220887 5.199917 44 H 5.198236 4.464455 5.018885 5.472394 6.063855 45 H 5.665377 5.863532 4.522748 4.388718 5.886501 46 H 3.926242 4.400543 4.545343 4.903651 5.762391 16 17 18 19 20 16 C 0.000000 17 C 2.399405 0.000000 18 C 1.389792 1.387746 0.000000 19 H 2.143453 3.852567 3.386970 0.000000 20 H 3.848355 2.140142 3.381551 4.267434 0.000000 21 H 1.083703 3.382224 2.146177 2.468741 4.931989 22 H 3.383515 1.083487 2.146011 4.936036 2.463071 23 H 2.149908 2.147984 1.083319 4.282670 4.277252 24 H 7.021118 6.381611 7.269149 5.938503 4.465640 25 H 7.630746 6.470058 7.588310 6.930623 4.347731 26 C 8.938424 8.585259 9.371146 7.493447 6.724906 27 C 8.922983 8.210878 9.159500 7.744509 6.187809 28 H 8.858392 7.320410 8.369590 9.015363 6.120312 29 H 8.993838 7.754986 8.886339 8.359008 5.760111 30 H 5.328247 4.627852 5.383501 4.906806 3.453161 31 H 9.985570 9.660562 10.440878 8.483901 7.792845 32 H 8.558081 8.442738 9.114245 6.959041 6.705498 33 H 9.593788 8.693098 9.725194 8.541902 6.613130 34 H 8.988985 8.461748 9.296040 7.774261 6.658009 35 H 8.141978 8.081490 8.691804 6.635236 6.519728 36 H 9.830333 8.280093 9.462834 9.623614 6.559491 37 H 6.661539 5.478181 6.306620 6.860351 4.679989 38 H 9.430905 8.739326 9.678952 8.225702 6.726071 39 O 5.286020 5.346864 5.847148 3.947729 4.073157 40 O 4.221536 5.059498 5.161148 2.331763 4.390599 41 C 5.667386 6.255051 6.492532 3.951909 5.283466 42 C 5.423023 6.302870 6.407747 3.424479 5.480145 43 H 5.369224 6.181952 6.252408 3.748254 5.524305 44 H 6.755885 7.253495 7.553432 5.030464 6.124198 45 H 5.643749 6.883392 6.781660 3.530859 6.327168 46 H 6.280168 6.977542 7.200377 4.314712 5.921961 21 22 23 24 25 21 H 0.000000 22 H 4.280077 0.000000 23 H 2.475261 2.475844 0.000000 24 H 7.928584 6.894719 8.314398 0.000000 25 H 8.638598 6.737289 8.568739 1.764588 0.000000 26 C 9.746515 9.159097 10.442409 2.879430 3.425501 27 C 9.827441 8.646232 10.204565 2.184454 2.223995 28 H 9.772558 7.145392 8.969751 7.399330 6.150580 29 H 9.985859 7.914597 9.809736 4.143846 2.821086 30 H 6.200236 5.095018 6.282192 4.731421 4.513113 31 H 10.771637 10.225573 11.511861 3.891761 4.305662 32 H 9.301645 9.108381 10.196543 2.747431 3.823496 33 H 10.534746 9.029775 10.743996 3.068381 2.463825 34 H 9.821750 8.943036 10.315214 4.071170 3.886744 35 H 8.852854 8.749320 9.736753 3.995582 4.505916 36 H 10.824809 8.187033 10.221778 6.358266 4.868423 37 H 7.494849 5.522532 6.924116 6.764584 6.014291 38 H 10.321834 9.169061 10.719970 2.431122 2.705789 39 O 6.035040 6.128209 6.893463 2.445888 3.953846 40 O 4.768871 6.048663 6.198727 4.147755 5.389363 41 C 6.210870 7.144975 7.511302 3.492401 5.161188 42 C 5.877156 7.274076 7.434090 4.079876 5.614735 43 H 5.797172 7.095184 7.202063 4.374452 5.984880 44 H 7.293059 8.099228 8.572197 3.502807 5.261624 45 H 5.903423 7.906990 7.746811 5.144808 6.705402 46 H 6.781630 7.901859 8.249353 3.853679 5.352886 26 27 28 29 30 26 C 0.000000 27 C 1.530848 0.000000 28 H 7.652069 7.283680 0.000000 29 H 3.868215 3.221573 4.274691 0.000000 30 H 5.424775 5.490674 4.282844 4.295716 0.000000 31 H 1.088957 2.188698 8.225318 4.350155 6.315574 32 H 1.093024 2.159121 8.397338 4.786497 5.672755 33 H 2.157377 1.092917 6.812334 2.563075 5.701501 34 H 2.176554 2.829034 5.956079 2.751384 4.415150 35 H 2.223702 3.429164 6.938319 4.223378 4.263950 36 H 6.260658 5.676646 2.472329 2.461171 4.950332 37 H 7.330364 7.214723 2.471018 4.948241 2.474509 38 H 2.186369 1.089100 8.243374 4.135023 6.438326 39 O 4.560333 4.456826 8.613447 6.194517 4.983991 40 O 5.270220 5.709203 8.385576 6.798548 4.172322 41 C 4.951696 5.191168 9.723838 7.241512 5.856552 42 C 4.879606 5.476440 9.340073 7.181854 5.249439 43 H 6.036893 6.200437 10.461465 8.186671 6.528013 44 H 4.643419 4.920336 10.263198 7.380427 6.572007 45 H 5.766629 6.476202 10.250453 8.220981 6.075106 46 H 4.018778 4.842623 9.070296 6.648758 5.150963 31 32 33 34 35 31 H 0.000000 32 H 1.762594 0.000000 33 H 2.474535 3.056086 0.000000 34 H 2.450676 3.063952 2.692744 0.000000 35 H 2.687217 2.472092 3.817794 1.769643 0.000000 36 H 6.665992 7.178461 4.948746 4.714481 6.158538 37 H 8.090392 7.804628 7.102645 5.845439 6.192572 38 H 2.602655 2.476633 1.759953 3.849002 4.309680 39 O 5.571325 3.928899 5.426272 5.704977 4.904645 40 O 6.220363 4.671507 6.573261 5.782346 4.517013 41 C 5.838290 4.081644 6.237491 6.273939 5.146625 42 C 5.724076 4.054662 6.453629 5.833460 4.422742 43 H 6.919023 5.160394 7.243341 7.342086 6.202019 44 H 5.409324 3.667949 6.007606 6.270882 5.185603 45 H 6.521254 4.881533 7.462183 6.715945 5.177257 46 H 4.779300 3.186261 5.792550 4.991235 3.486375 36 37 38 39 40 36 H 0.000000 37 H 4.284561 0.000000 38 H 6.546691 8.202797 0.000000 39 O 8.164537 7.302391 4.611925 0.000000 40 O 8.473258 6.572038 6.195958 2.426758 0.000000 41 C 9.297770 8.279048 5.262976 1.413096 2.322853 42 C 9.124815 7.711351 5.792404 2.344244 1.397669 43 H 10.163638 8.897318 6.208098 2.060121 2.767512 44 H 9.593198 8.999109 4.812602 2.059416 3.267270 45 H 10.133775 8.501389 6.750297 3.285332 2.055853 46 H 8.683300 7.610811 5.217408 2.794221 2.064787 41 42 43 44 45 41 C 0.000000 42 C 1.526673 0.000000 43 H 1.095857 2.167497 0.000000 44 H 1.092963 2.192480 1.776392 0.000000 45 H 2.186582 1.093322 2.413720 2.713431 0.000000 46 H 2.167576 1.100855 3.054449 2.413752 1.775337 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895613 0.1875526 0.1267370 Leave Link 202 at Tue Mar 13 15:23:32 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2337.7703126196 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035944175 Hartrees. Nuclear repulsion after empirical dispersion term = 2337.7667182020 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3710 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-11 GePol: Maximum weight of points = 0.20655 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.55% GePol: Cavity surface area = 401.163 Ang**2 GePol: Cavity volume = 505.807 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084785838 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2337.7582396182 Hartrees. Leave Link 301 at Tue Mar 13 15:23:32 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= 61075 NPrTT= 188181 LenC2= 52182 LenP2D= 111449. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.84D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 15:23:35 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 15:23:36 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000073 0.000060 0.000209 Rot= 1.000000 -0.000041 0.000020 -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= -1555.75229914143 Leave Link 401 at Tue Mar 13 15:23:46 2018, MaxMem= 3087007744 cpu: 117.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 7.43D-15 for 1505 1365. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-08 for 2193 2192. Iteration 2 A*A^-1 deviation from unit magnitude is 1.15D-14 for 49. Iteration 2 A*A^-1 deviation from orthogonality is 1.14D-14 for 2040 32. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 457. Iteration 2 A^-1*A deviation from orthogonality is 1.09D-15 for 2963 236. E= -1556.37322947808 DIIS: error= 3.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37322947808 IErMin= 1 ErrMin= 3.31D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-05 BMatP= 6.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=9.55D-04 OVMax= 1.71D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1556.37331910135 Delta-E= -0.000089623262 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37331910135 IErMin= 2 ErrMin= 7.87D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 6.55D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=1.26D-04 DE=-8.96D-05 OVMax= 5.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.15D+00 E= -1556.37332439148 Delta-E= -0.000005290135 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37332439148 IErMin= 3 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-01 0.147D+00 0.882D+00 Coeff: -0.284D-01 0.147D+00 0.882D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=7.95D-05 DE=-5.29D-06 OVMax= 1.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.56D-07 CP: 1.00D+00 1.17D+00 1.08D+00 E= -1556.37332459928 Delta-E= -0.000000207801 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37332459928 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-02-0.123D+00 0.527D+00 0.592D+00 Coeff: 0.389D-02-0.123D+00 0.527D+00 0.592D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=4.41D-05 DE=-2.08D-07 OVMax= 5.99D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.67D-01 E= -1556.37332475494 Delta-E= -0.000000155656 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37332475494 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.395D-01 0.764D-01 0.141D+00 0.820D+00 Coeff: 0.256D-02-0.395D-01 0.764D-01 0.141D+00 0.820D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.72D-08 MaxDP=4.51D-06 DE=-1.56D-07 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.02D-01 1.02D+00 E= -1556.37332475806 Delta-E= -0.000000003120 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37332475806 IErMin= 6 ErrMin= 4.86D-07 ErrMax= 4.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-03-0.330D-02-0.176D-01-0.677D-03 0.278D+00 0.743D+00 Coeff: 0.568D-03-0.330D-02-0.176D-01-0.677D-03 0.278D+00 0.743D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.38D-06 DE=-3.12D-09 OVMax= 6.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.10D-01 1.09D+00 CP: 9.38D-01 E= -1556.37332475818 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37332475818 IErMin= 7 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-11 BMatP= 3.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.472D-02-0.214D-01-0.226D-01 0.139D-01 0.368D+00 Coeff-Com: 0.657D+00 Coeff: -0.115D-03 0.472D-02-0.214D-01-0.226D-01 0.139D-01 0.368D+00 Coeff: 0.657D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=7.01D-07 DE=-1.22D-10 OVMax= 2.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 1.00D+00 1.17D+00 1.23D+00 7.10D-01 1.10D+00 CP: 1.05D+00 8.50D-01 E= -1556.37332475833 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37332475833 IErMin= 8 ErrMin= 5.68D-08 ErrMax= 5.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-12 BMatP= 7.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-04 0.213D-02-0.780D-02-0.914D-02-0.795D-02 0.110D+00 Coeff-Com: 0.268D+00 0.645D+00 Coeff: -0.761D-04 0.213D-02-0.780D-02-0.914D-02-0.795D-02 0.110D+00 Coeff: 0.268D+00 0.645D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=1.27D-07 DE=-1.51D-10 OVMax= 5.79D-07 Error on total polarization charges = 0.01680 SCF Done: E(RM062X) = -1556.37332476 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0037 KE= 1.550698416870D+03 PE=-8.333698537201D+03 EE= 2.888868555954D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.32 (included in total energy above) Leave Link 502 at Tue Mar 13 15:43:20 2018, MaxMem= 3087007744 cpu: 14023.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 15:43:20 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52999290D+02 Leave Link 801 at Tue Mar 13 15:43:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 15:43:21 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 Tue Mar 13 15:43:21 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 15:43:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 15:43:21 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= 61075 NPrTT= 188181 LenC2= 52182 LenP2D= 111449. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Tue Mar 13 15:43:48 2018, MaxMem= 3087007744 cpu: 312.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 15:43:48 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 Tue Mar 13 15:49:34 2018, MaxMem= 3087007744 cpu: 4153.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21197851D+00 1.44824833D+00 5.93594700D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000119006 -0.000007963 0.000021943 2 6 -0.000099730 0.000003453 -0.000054853 3 6 -0.000069913 0.000003331 0.000001353 4 6 -0.000133248 0.000000587 -0.000161540 5 6 -0.000101926 0.000008355 -0.000033441 6 6 -0.000166261 0.000006866 -0.000199917 7 6 -0.000135037 0.000004791 -0.000141313 8 8 -0.000078556 -0.000037309 -0.000089808 9 14 0.000045864 -0.000208325 -0.000262764 10 1 0.000000122 -0.000007264 -0.000009235 11 6 -0.000112912 0.000060176 0.000133547 12 6 0.000085723 -0.000051694 0.000081029 13 6 0.000038257 -0.000011599 0.000004910 14 6 0.000071481 0.000101726 0.000102630 15 6 0.000061509 0.000034665 0.000032391 16 6 0.000127488 0.000197016 0.000269835 17 6 0.000117549 0.000130209 0.000196261 18 6 0.000141894 0.000250502 0.000294749 19 1 0.000004753 0.000005982 0.000008559 20 1 -0.000007553 -0.000005955 -0.000000450 21 1 0.000025509 0.000027160 0.000025550 22 1 0.000011567 0.000013605 0.000018025 23 1 0.000031636 0.000022249 0.000037352 24 1 0.000009277 -0.000005358 0.000004807 25 1 0.000012913 -0.000009709 0.000008569 26 6 -0.000038190 0.000030180 0.000231008 27 6 0.000055379 -0.000040434 0.000208181 28 1 -0.000011982 -0.000000899 -0.000014832 29 1 -0.000009052 0.000003826 0.000010181 30 1 -0.000012570 -0.000000491 -0.000017777 31 1 -0.000012054 0.000007516 0.000023648 32 1 -0.000003370 0.000001573 0.000019547 33 1 0.000005111 -0.000002738 0.000018454 34 1 -0.000011002 0.000007028 0.000011125 35 1 -0.000013010 0.000010283 0.000004336 36 1 -0.000007676 0.000001102 0.000001513 37 1 -0.000010446 -0.000003143 -0.000026666 38 1 0.000006173 -0.000001017 0.000026710 39 8 0.000100818 -0.000087267 -0.000172040 40 8 0.000011552 -0.000197855 -0.000219649 41 6 0.000108353 -0.000090664 -0.000167600 42 6 0.000048947 -0.000128196 -0.000166240 43 1 0.000012408 -0.000009368 -0.000017052 44 1 0.000011487 -0.000003872 -0.000012658 45 1 0.000005503 -0.000012217 -0.000017178 46 1 0.000002224 -0.000008848 -0.000011201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294749 RMS 0.000090143 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 15:49:34 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 49 Step number 1 out of a maximum of 500 Point Number: 49 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.771832 -0.030997 0.327540 2 6 1.754801 1.754226 0.438965 3 6 2.864226 2.490367 0.023594 4 6 0.642878 2.398144 0.972098 5 6 2.860074 3.869348 0.148532 6 6 0.646403 3.780929 1.096653 7 6 1.751989 4.512762 0.688764 8 8 0.412704 -0.590850 0.772973 9 14 -0.944884 -1.124689 -0.317149 10 1 -0.335708 -0.208016 -1.385202 11 6 3.106095 -0.732515 1.331012 12 6 2.379943 -0.621473 -1.277997 13 6 -2.618863 -0.208382 -0.431288 14 6 -3.796610 -0.680370 0.162861 15 6 -2.725553 0.928002 -1.236710 16 6 -5.019458 -0.058453 -0.053475 17 6 -3.941142 1.568835 -1.448577 18 6 -5.095411 1.069378 -0.862024 19 1 -3.742906 -1.556720 0.795055 20 1 -1.833993 1.312706 -1.721577 21 1 -5.917357 -0.454254 0.406451 22 1 -3.989942 2.449003 -2.078550 23 1 -6.048635 1.554624 -1.033721 24 1 1.696691 -1.418070 -1.583469 25 1 2.346113 0.159106 -2.035724 26 6 3.737203 -1.789909 0.413820 27 6 3.784051 -1.174711 -0.987191 28 1 1.751838 5.590623 0.788296 29 1 3.730712 1.992111 -0.398193 30 1 -0.216871 1.819926 1.287072 31 1 4.724893 -2.078566 0.770154 32 1 3.112423 -2.686661 0.400154 33 1 4.521792 -0.368601 -1.006948 34 1 3.823099 0.059602 1.558075 35 1 2.711639 -1.119450 2.269502 36 1 3.718814 4.443043 -0.174239 37 1 -0.216703 4.284177 1.512156 38 1 4.073601 -1.902863 -1.743560 39 8 -0.468848 -2.489750 -1.203584 40 8 -1.491988 -2.140018 0.968978 41 6 -0.720515 -3.717761 -0.551287 42 6 -0.847052 -3.379442 0.932040 43 1 -1.655009 -4.150989 -0.925368 44 1 0.092587 -4.419458 -0.753906 45 1 -1.424471 -4.130910 1.477234 46 1 0.150925 -3.316807 1.392476 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 13.10549 # 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 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 13 15:49:35 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 1.770059 -0.031129 0.327914 2 6 0 1.751181 1.754219 0.436744 3 6 0 2.861401 2.490443 0.023618 4 6 0 0.637425 2.398175 0.965967 5 6 0 2.856265 3.869552 0.147019 6 6 0 0.639922 3.781122 1.088884 7 6 0 1.746337 4.513030 0.683372 8 8 0 0.410430 -0.592049 0.770485 9 14 0 -0.944067 -1.128025 -0.321438 10 1 0 -0.334867 -0.211508 -1.389772 11 6 0 3.101936 -0.729992 1.336287 12 6 0 2.383054 -0.623553 -1.274993 13 6 0 -2.616558 -0.208542 -0.431248 14 6 0 -3.793539 -0.676917 0.167277 15 6 0 -2.722539 0.928935 -1.235230 16 6 0 -5.014990 -0.050319 -0.043271 17 6 0 -3.936679 1.574360 -1.441403 18 6 0 -5.090242 1.078611 -0.850356 19 1 0 -3.740359 -1.553985 0.798504 20 1 0 -1.831577 1.311027 -1.723247 21 1 0 -5.912360 -0.443239 0.420144 22 1 0 -3.984920 2.455308 -2.070327 23 1 0 -6.042382 1.567582 -1.017416 24 1 0 1.700737 -1.420541 -1.581571 25 1 0 2.351449 0.156101 -2.033771 26 6 0 3.735765 -1.788943 0.422772 27 6 0 3.786402 -1.176204 -0.979189 28 1 0 1.745392 5.591001 0.781715 29 1 0 3.729263 1.992143 -0.395274 30 1 0 -0.222897 1.819871 1.279240 31 1 0 4.722533 -2.076753 0.782324 32 1 0 3.111247 -2.685873 0.408985 33 1 0 4.524079 -0.370023 -0.998240 34 1 0 3.818091 0.062811 1.563627 35 1 0 2.705120 -1.115227 2.274480 36 1 0 3.715654 4.443286 -0.173945 37 1 0 -0.224612 4.284433 1.501334 38 1 0 4.078205 -1.905636 -1.733453 39 8 0 -0.465980 -2.492119 -1.208646 40 8 0 -1.491657 -2.145771 0.962694 41 6 0 -0.716442 -3.721157 -0.557902 42 6 0 -0.845228 -3.384352 0.925542 43 1 0 -1.649797 -4.155530 -0.933481 44 1 0 0.098028 -4.421362 -0.760226 45 1 0 -1.422376 -4.136985 1.469412 46 1 0 0.152106 -3.320910 1.387282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788762 0.000000 3 C 2.764408 1.394736 0.000000 4 C 2.755266 1.391118 2.417148 0.000000 5 C 4.053132 2.404118 1.384628 2.785476 0.000000 6 C 4.048401 2.401774 2.781297 1.388401 2.409794 7 C 4.558102 2.769817 2.401979 2.404611 1.390569 8 O 1.535933 2.722861 4.008345 3.005193 5.126081 9 Si 2.998553 4.018275 5.262506 4.073403 6.295852 10 H 2.722810 3.398800 4.417504 3.647644 5.403711 11 C 1.810834 2.967326 3.485995 3.999548 4.757154 12 C 1.815500 2.997183 3.407665 4.147284 4.736458 13 C 4.455358 4.866517 6.123681 4.397226 6.849601 14 C 5.603255 6.060277 7.371637 5.452297 8.055475 15 C 4.852688 4.846727 5.933245 4.277066 6.456075 16 C 6.795222 7.019106 8.276321 6.242074 8.795355 17 C 6.186675 5.992624 7.014228 5.234170 7.344051 18 C 7.048658 6.994150 8.123160 6.151947 8.481219 19 H 5.736310 6.421222 7.780815 5.900221 8.564732 20 H 4.356653 4.206916 5.144571 3.809165 5.658605 21 H 7.694017 7.972387 9.259731 7.160394 9.775661 22 H 6.712206 6.299189 7.159466 5.530680 7.329292 23 H 8.087028 7.930261 9.011813 7.017372 9.265036 24 H 2.362500 3.762345 4.384013 4.712025 5.684043 25 H 2.439390 3.002956 3.153102 4.118641 4.335942 26 C 2.638732 4.061129 4.385998 5.237053 5.733072 27 C 2.661833 3.838537 3.912230 5.145471 5.252918 28 H 5.640469 3.852263 3.381367 3.384623 2.144823 29 H 2.907767 2.159090 1.084876 3.402543 2.140296 30 H 2.881509 2.147345 3.396932 1.082926 3.868379 31 H 3.620521 4.860526 4.989863 6.061916 6.264592 32 H 2.975403 4.643810 5.196651 5.681335 6.565610 33 H 3.075412 3.776314 3.462796 5.160146 4.697575 34 H 2.393793 2.898766 3.029897 3.990959 4.174106 35 H 2.416345 3.538501 4.253429 4.281537 5.421895 36 H 4.904854 3.385731 2.140648 3.867476 1.082007 37 H 4.896908 3.382173 3.863356 2.141890 3.390885 38 H 3.618086 4.849674 4.888090 6.135848 6.195329 39 O 3.662971 5.065027 6.116851 5.464561 7.303834 40 O 3.938711 5.099269 6.428488 5.018012 7.466851 41 C 4.536922 6.087547 7.191878 6.449912 8.419027 42 C 4.294297 5.777991 7.004698 5.969717 8.180848 43 H 5.504291 6.954805 8.089247 7.196551 9.266823 44 H 4.822228 6.504111 7.484898 7.055267 8.784658 45 H 5.324726 6.770831 8.022710 6.870557 9.173882 46 H 3.816109 5.405321 6.555279 5.755083 7.781611 6 7 8 9 10 6 C 0.000000 7 C 1.387185 0.000000 8 O 4.390749 5.277696 0.000000 9 Si 5.347687 6.330041 1.820502 0.000000 10 H 4.799483 5.563325 2.316677 1.533775 0.000000 11 C 5.145180 5.454652 2.753791 4.390515 4.417221 12 C 5.294109 5.533994 2.841869 3.497641 2.751372 13 C 5.369626 6.524606 3.279314 1.911735 2.474851 14 C 6.354451 7.608687 4.247872 2.926060 3.821441 15 C 4.984237 6.041326 4.018928 2.868634 2.650560 16 C 6.923853 8.189488 5.512790 4.220337 4.872638 17 C 5.676040 6.741448 5.336960 4.184846 4.020577 18 C 6.625631 7.802971 5.972908 4.726496 4.956709 19 H 6.909020 8.180817 4.260887 3.042196 4.264759 20 H 4.485283 5.370858 3.855774 2.949867 2.160893 21 H 7.824630 9.126310 6.334237 5.069794 5.868383 22 H 5.755654 6.683141 6.056046 5.014546 4.571427 23 H 7.347751 8.498969 7.035580 5.808915 5.989952 24 H 5.942555 6.351324 2.807750 2.944230 2.375339 25 H 5.081444 5.170286 3.491581 3.929566 2.786784 26 C 6.407306 6.613668 3.551241 4.784505 4.726908 27 C 6.225138 6.268441 3.847049 4.776222 4.252537 28 H 2.142913 1.082448 6.325532 7.320890 6.535437 29 H 3.866161 3.383836 4.364825 5.619690 4.728875 30 H 2.151093 3.389107 2.545052 3.431085 3.355988 31 H 7.146776 7.231375 4.560561 5.850533 5.811578 32 H 6.956417 7.332290 3.436451 4.405222 4.608006 33 H 6.055970 5.864118 4.483279 5.561767 4.877272 34 H 4.914466 4.987130 3.559503 5.258298 5.103417 35 H 5.444714 5.926902 2.793083 4.478339 4.846129 36 H 3.390181 2.148969 6.096807 7.264589 6.289043 37 H 1.082061 2.146149 4.971670 5.756285 5.346413 38 H 7.219875 7.244165 4.631176 5.274626 4.739556 39 O 6.771648 7.585921 2.880160 1.696013 2.291547 40 O 6.299811 7.409606 2.463520 1.727616 3.257857 41 C 7.799732 8.683771 3.581308 2.613822 3.627016 42 C 7.319588 8.315257 3.065563 2.579872 3.960819 43 H 8.504306 9.449438 4.454934 3.168350 4.182410 44 H 8.425771 9.199145 4.135736 3.482035 4.278622 45 H 8.191111 9.245613 4.051450 3.534086 4.976643 46 H 7.125017 8.025439 2.809599 2.988321 4.197326 11 12 13 14 15 11 C 0.000000 12 C 2.710518 0.000000 13 C 6.008100 5.087264 0.000000 14 C 6.994067 6.342971 1.401032 0.000000 15 C 6.579456 5.336560 1.396951 2.385964 0.000000 16 C 8.261333 7.521755 2.434756 1.388848 2.763157 17 C 7.909975 6.693097 2.437596 2.770666 1.390402 18 C 8.669731 7.676446 2.819845 2.408090 2.403445 19 H 6.912682 6.531560 2.141363 1.081908 3.367035 20 H 6.153540 4.659039 2.143489 3.372728 1.085343 21 H 9.065268 8.468760 3.412076 2.146614 3.846827 22 H 8.483789 7.117796 3.413955 3.854131 2.149606 23 H 9.717886 8.709499 3.903137 3.390954 3.387723 24 H 3.309700 1.093040 4.629387 5.813649 5.020494 25 H 3.564503 1.088395 5.232794 6.580228 5.194255 26 C 1.535456 2.463811 6.601441 7.615267 7.200383 27 C 2.455408 1.536980 6.498808 7.682393 6.845690 28 H 6.488660 6.577031 7.357485 8.387138 6.765008 29 H 3.286619 3.070513 6.716677 8.002055 6.592548 30 H 4.190414 4.391515 3.573492 4.496654 3.655754 31 H 2.178756 3.437661 7.669761 8.652243 8.278514 32 H 2.164589 2.760292 6.296897 7.195165 7.057148 33 H 2.757188 2.173674 7.164932 8.404485 7.365930 34 H 1.092290 3.253950 6.742244 7.773924 7.166841 35 H 1.089070 3.597809 6.038485 6.845800 6.779096 36 H 5.424044 5.353596 7.861465 9.095102 7.411297 37 H 6.019769 6.212587 5.444549 6.255553 4.998779 38 H 3.429073 2.174272 7.028208 8.190657 7.384655 39 O 4.723537 3.407776 3.231726 4.032465 4.098338 40 O 4.821317 4.726285 2.638434 2.844096 3.974891 41 C 5.207210 4.440298 3.995616 4.388828 5.109457 42 C 4.774353 4.783949 3.881270 4.074028 5.176647 43 H 6.282128 5.371720 4.094578 4.231790 5.205152 44 H 5.200485 4.462027 5.022455 5.479546 6.066869 45 H 5.665220 5.861507 4.524515 4.392043 5.888043 46 H 3.926443 4.397792 4.545259 4.903796 5.762146 16 17 18 19 20 16 C 0.000000 17 C 2.399398 0.000000 18 C 1.389796 1.387735 0.000000 19 H 2.143428 3.852567 3.386959 0.000000 20 H 3.848338 2.140149 3.381546 4.267431 0.000000 21 H 1.083703 3.382215 2.146177 2.468705 4.931973 22 H 3.383514 1.083486 2.146010 4.936034 2.463073 23 H 2.149906 2.147974 1.083315 4.282646 4.277253 24 H 7.024590 6.385103 7.273090 5.940378 4.467525 25 H 7.633421 6.473246 7.591459 6.932265 4.350630 26 C 8.933965 8.582153 9.367076 7.489246 6.723876 27 C 8.922335 8.211286 9.159454 7.743064 6.188830 28 H 8.843521 7.304901 8.351718 9.008028 6.114550 29 H 8.986519 7.748264 8.878361 8.354363 5.757636 30 H 5.311385 4.610245 5.364298 4.897607 3.444083 31 H 9.980351 9.656995 10.436116 8.479038 7.791746 32 H 8.554906 8.440782 9.111625 6.955386 6.704710 33 H 9.592081 8.692609 9.723969 8.539964 6.614070 34 H 8.978766 8.452895 9.285340 7.767213 6.654346 35 H 8.130566 8.071875 8.680161 6.626855 6.515378 36 H 9.820067 8.270151 9.451051 9.617955 6.556154 37 H 6.642561 5.457439 6.283478 6.851393 4.671339 38 H 9.433192 8.742656 9.682252 8.225837 6.728488 39 O 5.292824 5.351279 5.853400 3.953518 4.073523 40 O 4.220991 5.059367 5.160776 2.331058 4.390817 41 C 5.676039 6.260432 6.500264 3.959867 5.284357 42 C 5.425983 6.304628 6.410304 3.427560 5.480470 43 H 5.382356 6.190271 6.264168 3.760087 5.526302 44 H 6.764835 7.258895 7.561480 5.038323 6.124628 45 H 5.647648 6.885784 6.785058 3.534834 6.327823 46 H 6.280297 6.977341 7.200348 4.315085 5.921589 21 22 23 24 25 21 H 0.000000 22 H 4.280075 0.000000 23 H 2.475255 2.475849 0.000000 24 H 7.932290 6.898389 8.318836 0.000000 25 H 8.641264 6.740716 8.572143 1.764571 0.000000 26 C 9.741521 9.156319 10.438034 2.880008 3.425512 27 C 9.826563 8.647074 10.204646 2.184619 2.224021 28 H 9.756226 7.127635 8.948418 7.399245 6.150805 29 H 9.977820 7.907524 9.800630 4.143505 2.820300 30 H 6.183017 5.077027 6.261365 4.731266 4.513471 31 H 10.765709 10.222374 11.506678 3.892283 4.305586 32 H 9.298119 9.106828 10.193891 2.748258 3.823764 33 H 10.532636 9.029669 10.742661 3.068407 2.463626 34 H 9.810469 8.934015 10.303156 4.071337 3.886002 35 H 8.840311 8.739719 9.723828 3.996390 4.505817 36 H 10.813405 8.176011 10.207859 6.358126 4.868261 37 H 7.474647 5.499307 6.897234 6.764466 6.014664 38 H 10.324145 9.173074 10.723909 2.431201 2.706038 39 O 6.042675 6.132085 6.900290 2.445816 3.953708 40 O 4.768185 6.048595 6.198300 4.146158 5.389516 41 C 6.220843 7.149762 7.519810 3.490485 5.159775 42 C 5.880595 7.275611 7.436877 4.077268 5.613474 43 H 5.812301 7.102703 7.214974 4.373359 5.984210 44 H 7.303663 8.104037 8.581272 3.499745 5.258612 45 H 5.908018 7.909153 7.750539 5.142120 6.704076 46 H 6.781894 7.901565 8.249339 3.850162 5.350730 26 27 28 29 30 26 C 0.000000 27 C 1.530852 0.000000 28 H 7.652058 7.284337 0.000000 29 H 3.868572 3.222211 4.274672 0.000000 30 H 5.424765 5.491033 4.282886 4.295723 0.000000 31 H 1.088956 2.188667 8.225438 4.350775 6.315685 32 H 1.093022 2.159158 8.397090 4.786712 5.672353 33 H 2.157324 1.092912 6.813453 2.564201 5.702309 34 H 2.176538 2.828794 5.955531 2.750910 4.415621 35 H 2.223723 3.429176 6.937068 4.222819 4.263634 36 H 6.260763 5.677331 2.472341 2.461153 4.950378 37 H 7.330333 7.215246 2.471008 4.948216 2.474550 38 H 2.186364 1.089098 8.244250 4.135840 6.438571 39 O 4.561868 4.457245 8.613276 6.194372 4.984167 40 O 5.267331 5.706915 8.388616 6.798854 4.175676 41 C 4.951497 5.189400 9.724787 7.241032 5.858470 42 C 4.876844 5.473200 9.342856 7.181728 5.253221 43 H 6.036923 6.199253 10.462508 8.186442 6.529747 44 H 4.643517 4.917632 10.263469 7.379167 6.573842 45 H 5.763261 6.472499 10.253847 8.220866 6.079395 46 H 4.014949 4.838187 9.073446 6.648465 5.155572 31 32 33 34 35 31 H 0.000000 32 H 1.762569 0.000000 33 H 2.474413 3.056066 0.000000 34 H 2.450752 3.063998 2.692383 0.000000 35 H 2.687196 2.472233 3.817674 1.769686 0.000000 36 H 6.666271 7.178441 4.949844 4.713620 6.157355 37 H 8.090483 7.804252 7.103653 5.845461 6.191721 38 H 2.602609 2.476654 1.759958 3.848789 4.309714 39 O 5.572895 3.930754 5.426624 5.706700 4.907532 40 O 6.217190 4.667444 6.571729 5.782073 4.516164 41 C 5.838041 4.081408 6.235949 6.275451 5.149791 42 C 5.721039 4.050728 6.451091 5.834092 4.424199 43 H 6.918952 5.160393 7.242307 7.343551 6.204818 44 H 5.409501 3.668579 6.004992 6.272716 5.190077 45 H 6.517404 4.876881 7.459198 6.716372 5.178357 46 H 4.775218 3.180700 5.789006 4.992004 3.488559 36 37 38 39 40 36 H 0.000000 37 H 4.284564 0.000000 38 H 6.547696 8.203355 0.000000 39 O 8.164344 7.302323 4.611832 0.000000 40 O 8.474887 6.575946 6.192756 2.426249 0.000000 41 C 9.297797 8.280811 5.259912 1.413058 2.322717 42 C 9.125921 7.715373 5.787663 2.344070 1.397617 43 H 10.163887 8.899015 6.205802 2.060115 2.767602 44 H 9.592337 9.000535 4.808103 2.059409 3.267088 45 H 10.135138 8.506230 6.744898 3.285159 2.055844 46 H 8.684414 7.615522 5.211164 2.794237 2.064747 41 42 43 44 45 41 C 0.000000 42 C 1.526640 0.000000 43 H 1.095852 2.167491 0.000000 44 H 1.092970 2.192472 1.776394 0.000000 45 H 2.186609 1.093321 2.413703 2.713629 0.000000 46 H 2.167559 1.100865 3.054404 2.413650 1.775307 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891819 0.1879842 0.1268038 Leave Link 202 at Tue Mar 13 15:49:35 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2338.0289716651 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035963335 Hartrees. Nuclear repulsion after empirical dispersion term = 2338.0253753316 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3707 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 = 244 GePol: Fraction of low-weight points (<1% of avg) = 6.58% GePol: Cavity surface area = 401.240 Ang**2 GePol: Cavity volume = 505.905 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084751956 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2338.0169001360 Hartrees. Leave Link 301 at Tue Mar 13 15:49:36 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= 61075 NPrTT= 188181 LenC2= 52189 LenP2D= 111466. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.84D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 15:49:39 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 15:49:39 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000070 0.000061 0.000202 Rot= 1.000000 -0.000041 0.000018 -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= -1555.75236652931 Leave Link 401 at Tue Mar 13 15:49:49 2018, MaxMem= 3087007744 cpu: 120.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 8.28D-15 for 3490 2279. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3520. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-08 for 2192 2185. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 359. Iteration 2 A*A^-1 deviation from orthogonality is 1.42D-14 for 1849 353. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 535. Iteration 2 A^-1*A deviation from orthogonality is 9.56D-16 for 2959 236. E= -1556.37331411806 DIIS: error= 3.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37331411806 IErMin= 1 ErrMin= 3.23D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 6.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=9.69D-04 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 E= -1556.37340105663 Delta-E= -0.000086938567 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37340105663 IErMin= 2 ErrMin= 7.75D-05 ErrMax= 7.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 6.37D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=1.29D-04 DE=-8.69D-05 OVMax= 5.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.15D+00 E= -1556.37340617922 Delta-E= -0.000005122589 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37340617922 IErMin= 3 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.140D+00 0.887D+00 Coeff: -0.277D-01 0.140D+00 0.887D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=7.67D-05 DE=-5.12D-06 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.34D-07 CP: 1.00D+00 1.17D+00 1.08D+00 E= -1556.37340637868 Delta-E= -0.000000199461 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37340637868 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-02-0.123D+00 0.530D+00 0.589D+00 Coeff: 0.386D-02-0.123D+00 0.530D+00 0.589D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=4.29D-05 DE=-1.99D-07 OVMax= 5.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.65D-01 E= -1556.37340652780 Delta-E= -0.000000149119 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37340652780 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.397D-01 0.777D-01 0.142D+00 0.817D+00 Coeff: 0.256D-02-0.397D-01 0.777D-01 0.142D+00 0.817D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=4.60D-06 DE=-1.49D-07 OVMax= 1.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.90D-08 CP: 1.00D+00 1.17D+00 1.23D+00 6.99D-01 1.02D+00 E= -1556.37340653059 Delta-E= -0.000000002798 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37340653059 IErMin= 6 ErrMin= 4.92D-07 ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03-0.312D-02-0.180D-01-0.948D-03 0.273D+00 0.749D+00 Coeff: 0.556D-03-0.312D-02-0.180D-01-0.948D-03 0.273D+00 0.749D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.44D-06 DE=-2.80D-09 OVMax= 5.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.08D-01 1.08D+00 CP: 9.40D-01 E= -1556.37340653092 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37340653092 IErMin= 7 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.472D-02-0.216D-01-0.225D-01 0.140D-01 0.371D+00 Coeff-Com: 0.655D+00 Coeff: -0.114D-03 0.472D-02-0.216D-01-0.225D-01 0.140D-01 0.371D+00 Coeff: 0.655D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=7.78D-07 DE=-3.26D-10 OVMax= 2.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.55D-09 CP: 1.00D+00 1.17D+00 1.23D+00 7.08D-01 1.10D+00 CP: 1.05D+00 8.43D-01 E= -1556.37340653104 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37340653104 IErMin= 8 ErrMin= 5.59D-08 ErrMax= 5.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 7.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-04 0.213D-02-0.787D-02-0.913D-02-0.790D-02 0.111D+00 Coeff-Com: 0.268D+00 0.644D+00 Coeff: -0.760D-04 0.213D-02-0.787D-02-0.913D-02-0.790D-02 0.111D+00 Coeff: 0.268D+00 0.644D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=1.36D-07 DE=-1.19D-10 OVMax= 5.75D-07 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.37340653 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0037 KE= 1.550698349668D+03 PE=-8.334213942469D+03 EE= 2.889125286133D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.32 (included in total energy above) Leave Link 502 at Tue Mar 13 16:09:28 2018, MaxMem= 3087007744 cpu: 14077.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 16:09:28 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52380805D+02 Leave Link 801 at Tue Mar 13 16:09:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 16:09:29 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 Tue Mar 13 16:09:29 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 16:09:29 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 16:09:29 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= 61075 NPrTT= 188181 LenC2= 52189 LenP2D= 111466. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Tue Mar 13 16:09:56 2018, MaxMem= 3087007744 cpu: 314.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 16:09:56 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 Tue Mar 13 16:15:43 2018, MaxMem= 3087007744 cpu: 4163.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.21070748D+00 1.45246596D+00 6.01619673D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000108302 -0.000014395 0.000026325 2 6 -0.000099202 0.000000363 -0.000053577 3 6 -0.000071734 0.000003577 -0.000001579 4 6 -0.000131790 -0.000004434 -0.000157568 5 6 -0.000107227 0.000007614 -0.000037500 6 6 -0.000168133 0.000000929 -0.000196836 7 6 -0.000139248 0.000002350 -0.000142629 8 8 -0.000069961 -0.000044834 -0.000081447 9 14 0.000047369 -0.000194673 -0.000247902 10 1 0.000000423 -0.000006388 -0.000008477 11 6 -0.000104718 0.000059926 0.000130442 12 6 0.000085146 -0.000053203 0.000081028 13 6 0.000038981 -0.000008574 0.000010141 14 6 0.000075218 0.000103319 0.000104779 15 6 0.000063627 0.000036055 0.000033124 16 6 0.000125405 0.000194145 0.000264959 17 6 0.000113096 0.000126234 0.000189448 18 6 0.000142014 0.000244423 0.000284552 19 1 0.000005217 0.000005727 0.000008892 20 1 -0.000008105 -0.000006067 0.000000076 21 1 0.000026021 0.000027238 0.000024603 22 1 0.000010746 0.000013605 0.000016799 23 1 0.000029410 0.000022406 0.000035287 24 1 0.000009118 -0.000005469 0.000004868 25 1 0.000012706 -0.000009727 0.000008484 26 6 -0.000033059 0.000030252 0.000226655 27 6 0.000055595 -0.000041654 0.000203307 28 1 -0.000012453 -0.000001480 -0.000015088 29 1 -0.000009255 0.000004119 0.000009964 30 1 -0.000012772 -0.000001286 -0.000017534 31 1 -0.000011212 0.000007473 0.000022939 32 1 -0.000002488 0.000001694 0.000019129 33 1 0.000005424 -0.000002829 0.000017723 34 1 -0.000010127 0.000007038 0.000010580 35 1 -0.000012109 0.000010274 0.000004547 36 1 -0.000007952 0.000001425 0.000000761 37 1 -0.000010524 -0.000003952 -0.000026265 38 1 0.000006176 -0.000001025 0.000026328 39 8 0.000094033 -0.000076811 -0.000170823 40 8 0.000011387 -0.000190706 -0.000212583 41 6 0.000099844 -0.000083498 -0.000169658 42 6 0.000044490 -0.000125682 -0.000167312 43 1 0.000011028 -0.000008478 -0.000017361 44 1 0.000010955 -0.000003888 -0.000013277 45 1 0.000005025 -0.000011977 -0.000017453 46 1 0.000001917 -0.000009157 -0.000010868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284552 RMS 0.000088021 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 16:15:43 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 50 Step number 1 out of a maximum of 500 Point Number: 50 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.770059 -0.031129 0.327914 2 6 1.751181 1.754219 0.436744 3 6 2.861401 2.490443 0.023618 4 6 0.637425 2.398175 0.965967 5 6 2.856265 3.869552 0.147019 6 6 0.639922 3.781122 1.088884 7 6 1.746337 4.513030 0.683372 8 8 0.410430 -0.592049 0.770485 9 14 -0.944067 -1.128025 -0.321438 10 1 -0.334867 -0.211508 -1.389772 11 6 3.101936 -0.729992 1.336287 12 6 2.383054 -0.623553 -1.274993 13 6 -2.616558 -0.208542 -0.431248 14 6 -3.793539 -0.676917 0.167277 15 6 -2.722539 0.928935 -1.235230 16 6 -5.014990 -0.050319 -0.043271 17 6 -3.936679 1.574360 -1.441403 18 6 -5.090242 1.078611 -0.850356 19 1 -3.740359 -1.553985 0.798504 20 1 -1.831577 1.311027 -1.723247 21 1 -5.912360 -0.443239 0.420144 22 1 -3.984920 2.455308 -2.070327 23 1 -6.042382 1.567582 -1.017416 24 1 1.700737 -1.420541 -1.581571 25 1 2.351449 0.156101 -2.033771 26 6 3.735765 -1.788943 0.422772 27 6 3.786402 -1.176204 -0.979189 28 1 1.745392 5.591001 0.781715 29 1 3.729263 1.992143 -0.395274 30 1 -0.222897 1.819871 1.279240 31 1 4.722533 -2.076753 0.782324 32 1 3.111247 -2.685873 0.408985 33 1 4.524079 -0.370023 -0.998240 34 1 3.818091 0.062811 1.563627 35 1 2.705120 -1.115227 2.274480 36 1 3.715654 4.443286 -0.173945 37 1 -0.224612 4.284433 1.501334 38 1 4.078205 -1.905636 -1.733453 39 8 -0.465980 -2.492119 -1.208646 40 8 -1.491657 -2.145771 0.962694 41 6 -0.716442 -3.721157 -0.557902 42 6 -0.845228 -3.384352 0.925542 43 1 -1.649797 -4.155530 -0.933481 44 1 0.098028 -4.421362 -0.760226 45 1 -1.422376 -4.136985 1.469412 46 1 0.152106 -3.320910 1.387282 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 13.37461 # 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 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 13 16:15:43 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 1.768409 -0.031370 0.328360 2 6 0 1.747526 1.754101 0.434519 3 6 0 2.858437 2.490505 0.023546 4 6 0 0.631905 2.398000 0.959850 5 6 0 2.852179 3.869746 0.145329 6 6 0 0.633243 3.781112 1.081061 7 6 0 1.740382 4.513193 0.677828 8 8 0 0.408377 -0.593492 0.768183 9 14 0 -0.943203 -1.131200 -0.325559 10 1 0 -0.333906 -0.214674 -1.393994 11 6 0 3.098018 -0.727428 1.341546 12 6 0 2.386212 -0.625731 -1.271928 13 6 0 -2.614191 -0.208528 -0.431043 14 6 0 -3.790378 -0.673292 0.171862 15 6 0 -2.719488 0.929949 -1.233711 16 6 0 -5.010427 -0.042140 -0.033050 17 6 0 -3.932182 1.579833 -1.434354 18 6 0 -5.085007 1.087769 -0.838833 19 1 0 -3.737709 -1.550999 0.802229 20 1 0 -1.829150 1.309439 -1.724879 21 1 0 -5.907237 -0.432188 0.433860 22 1 0 -3.979883 2.461471 -2.062350 23 1 0 -6.036059 1.580350 -1.001397 24 1 0 1.704825 -1.423115 -1.579581 25 1 0 2.356781 0.153001 -2.031743 26 6 0 3.734524 -1.787956 0.431720 27 6 0 3.788814 -1.177755 -0.971217 28 1 0 1.738537 5.591277 0.774923 29 1 0 3.727700 1.992231 -0.392457 30 1 0 -0.228923 1.819535 1.271466 31 1 0 4.720405 -2.074854 0.794417 32 1 0 3.110308 -2.685091 0.417918 33 1 0 4.526411 -0.371494 -0.989673 34 1 0 3.813303 0.066114 1.569033 35 1 0 2.698960 -1.110925 2.279496 36 1 0 3.712133 4.443597 -0.173908 37 1 0 -0.232740 4.284412 1.490472 38 1 0 4.082806 -1.908501 -1.723354 39 8 0 -0.463251 -2.494233 -1.213763 40 8 0 -1.491319 -2.151451 0.956472 41 6 0 -0.712629 -3.724353 -0.564728 42 6 0 -0.843554 -3.389266 0.918887 43 1 0 -1.644914 -4.159696 -0.941826 44 1 0 0.103108 -4.423140 -0.766887 45 1 0 -1.420504 -4.143069 1.461341 46 1 0 0.153156 -3.325212 1.381904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788747 0.000000 3 C 2.764223 1.394745 0.000000 4 C 2.755405 1.391110 2.417161 0.000000 5 C 4.052995 2.404130 1.384621 2.785516 0.000000 6 C 4.048478 2.401752 2.781275 1.388413 2.409799 7 C 4.558066 2.769808 2.401958 2.404641 1.390566 8 O 1.535941 2.723205 4.008531 3.005948 5.126462 9 Si 2.998346 4.017799 5.262233 4.072898 6.295723 10 H 2.723937 3.398808 4.417971 3.646839 5.403993 11 C 1.810774 2.967241 3.485630 3.999463 4.756615 12 C 1.815452 2.997246 3.407665 4.147454 4.736566 13 C 4.451434 4.860627 6.118913 4.389273 6.844394 14 C 5.597916 6.052240 7.364669 5.441539 8.047575 15 C 4.848239 4.839053 5.926996 4.265996 6.448848 16 C 6.788472 7.008212 8.266591 6.227041 8.783806 17 C 6.180604 5.981817 7.004806 5.218477 7.332575 18 C 7.041599 6.982043 8.112316 6.134741 8.467992 19 H 5.731593 6.414569 7.774912 5.891771 8.558191 20 H 4.353847 4.201587 5.140563 3.801253 5.653998 21 H 7.686828 7.960858 9.249191 7.144719 9.763056 22 H 6.706162 6.287920 7.149435 5.514191 7.316704 23 H 8.079333 7.916833 8.999498 6.998342 9.249708 24 H 2.362464 3.762064 4.383749 4.711771 5.683846 25 H 2.439315 3.002859 3.152745 4.118840 4.335811 26 C 2.638538 4.061322 4.386270 5.237116 5.733249 27 C 2.661792 3.839106 3.912965 5.145981 5.253687 28 H 5.640431 3.852255 3.381350 3.384649 2.144821 29 H 2.907467 2.159094 1.084875 3.402547 2.140283 30 H 2.881776 2.147350 3.396954 1.082936 3.868428 31 H 3.620402 4.860908 4.990357 6.062146 6.264970 32 H 2.975055 4.643693 5.196707 5.681020 6.565579 33 H 3.075625 3.777391 3.464071 5.161193 4.698872 34 H 2.393818 2.898941 3.029516 3.991251 4.173524 35 H 2.416257 3.538014 4.252651 4.280974 5.420815 36 H 4.904657 3.385742 2.140643 3.867515 1.082006 37 H 4.897048 3.382154 3.863334 2.141897 3.390883 38 H 3.617953 4.850217 4.888967 6.136306 6.196334 39 O 3.663897 5.064851 6.116548 5.464239 7.303386 40 O 3.938920 5.100577 6.429501 5.020517 7.468517 41 C 4.537761 6.088047 7.191873 6.450993 8.419167 42 C 4.294943 5.779493 7.005575 5.972529 8.182304 43 H 5.505200 6.955284 8.089332 7.197476 9.267022 44 H 4.822907 6.504290 7.484324 7.056146 8.784161 45 H 5.325306 6.772547 8.023771 6.873824 9.175670 46 H 3.816856 5.407308 6.556390 5.758688 7.783397 6 7 8 9 10 6 C 0.000000 7 C 1.387190 0.000000 8 O 4.391539 5.278317 0.000000 9 Si 5.347389 6.329896 1.819937 0.000000 10 H 4.798705 5.563078 2.317217 1.533889 0.000000 11 C 5.144891 5.454156 2.753335 4.390187 4.418620 12 C 5.294310 5.534184 2.841641 3.498016 2.753709 13 C 5.361857 6.518171 3.274486 1.911715 2.475280 14 C 6.343247 7.599009 4.241639 2.926348 3.822228 15 C 4.972736 6.031920 4.013974 2.868495 2.650821 16 C 6.907207 8.174951 5.505397 4.220655 4.873580 17 C 5.658272 6.726358 5.330568 4.184868 4.021128 18 C 6.605942 7.785867 5.965433 4.726712 4.957571 19 H 6.900317 8.173089 4.255350 3.042598 4.265564 20 H 4.477258 5.364569 3.852665 2.949528 2.160591 21 H 7.806961 9.110565 6.326513 5.070204 5.869444 22 H 5.736149 6.666301 6.049920 5.014494 4.571826 23 H 7.325270 8.479057 7.027642 5.809169 5.990892 24 H 5.942329 6.351135 2.807320 2.944459 2.377225 25 H 5.081665 5.170397 3.491864 3.930665 2.789571 26 C 6.407347 6.613747 3.550100 4.783924 4.728697 27 C 6.225740 6.269156 3.846328 4.776089 4.254773 28 H 2.142917 1.082448 6.326194 7.320825 6.535157 29 H 3.866137 3.383814 4.364741 5.619398 4.729710 30 H 2.151131 3.389153 2.546006 3.430383 3.354654 31 H 7.146984 7.231631 4.559463 5.849896 5.813387 32 H 6.956105 7.332091 3.434808 4.404348 4.609620 33 H 6.057131 5.865380 4.483029 5.561913 4.879626 34 H 4.914479 4.986758 3.559489 5.258078 5.104676 35 H 5.443846 5.925785 2.792594 4.477955 4.847275 36 H 3.390191 2.148976 6.097098 7.264538 6.289557 37 H 1.082061 2.146146 4.972593 5.756004 5.345293 38 H 7.220521 7.245053 4.630166 5.274353 4.741823 39 O 6.771150 7.585390 2.881087 1.696207 2.290329 40 O 6.302744 7.412085 2.464048 1.727700 3.258128 41 C 7.800769 8.684375 3.582680 2.614347 3.626150 42 C 7.322673 8.317674 3.066985 2.580201 3.960707 43 H 8.505204 9.450001 4.456225 3.169223 4.181674 44 H 8.426488 9.199234 4.137128 3.482298 4.277316 45 H 8.194823 9.248566 4.052748 3.534428 4.976537 46 H 7.128873 8.028425 2.811421 2.988498 4.197415 11 12 13 14 15 11 C 0.000000 12 C 2.710582 0.000000 13 C 6.003388 5.087748 0.000000 14 C 6.987209 6.343268 1.401040 0.000000 15 C 6.574361 5.337582 1.396958 2.385963 0.000000 16 C 8.252637 7.522344 2.434754 1.388835 2.763140 17 C 7.902707 6.694251 2.437615 2.770670 1.390407 18 C 8.660883 7.677419 2.819859 2.408091 2.403437 19 H 6.906250 6.531512 2.141373 1.081899 3.367035 20 H 6.150510 4.660399 2.143484 3.372723 1.085339 21 H 9.055699 8.469266 3.412071 2.146595 3.846810 22 H 8.476571 7.119182 3.413967 3.854134 2.149604 23 H 9.708069 8.710605 3.903149 3.390948 3.387718 24 H 3.310279 1.093050 4.631227 5.816101 5.023055 25 H 3.564219 1.088397 5.234837 6.582264 5.197020 26 C 1.535461 2.463965 6.598874 7.611448 7.198259 27 C 2.455375 1.537027 6.498436 7.681488 6.846117 28 H 6.488088 6.577254 7.351077 8.377196 6.755485 29 H 3.286307 3.070307 6.713004 7.996560 6.588049 30 H 4.190522 4.391709 3.563858 4.484114 3.642828 31 H 2.178771 3.437759 7.666891 8.647853 8.276119 32 H 2.164644 2.760590 6.294759 7.192172 7.055701 33 H 2.757096 2.173650 7.164275 8.402929 7.365892 34 H 1.092288 3.253659 6.737093 7.766258 7.160932 35 H 1.089068 3.598032 6.032489 6.837042 6.772545 36 H 5.423397 5.353672 7.856893 9.087892 7.405043 37 H 6.019525 6.212831 5.435995 6.242944 4.985731 38 H 3.429045 2.174331 7.029207 8.191740 7.387000 39 O 4.725869 3.407950 3.234756 4.038014 4.100735 40 O 4.820595 4.725339 2.638369 2.843631 3.974962 41 C 5.209267 4.438964 3.999354 4.395915 5.112489 42 C 4.774936 4.782069 3.882597 4.076558 5.177685 43 H 6.284079 5.371020 4.100259 4.242443 5.210028 44 H 5.203197 4.459590 5.025879 5.486514 6.069640 45 H 5.665509 5.859481 4.526215 4.395271 5.889497 46 H 3.927127 4.395061 4.545185 4.903911 5.761937 16 17 18 19 20 16 C 0.000000 17 C 2.399388 0.000000 18 C 1.389799 1.387724 0.000000 19 H 2.143399 3.852562 3.386944 0.000000 20 H 3.848321 2.140154 3.381541 4.267432 0.000000 21 H 1.083702 3.382203 2.146178 2.468661 4.931958 22 H 3.383511 1.083485 2.146007 4.936028 2.463071 23 H 2.149905 2.147965 1.083312 4.282620 4.277255 24 H 7.028048 6.388633 7.277022 5.942268 4.469557 25 H 7.636008 6.476402 7.594540 6.933817 4.353566 26 C 8.929616 8.579196 9.363130 7.485164 6.723038 27 C 8.921683 8.211734 9.159412 7.741639 6.189965 28 H 8.828178 7.289008 8.333459 9.000118 6.108317 29 H 8.979015 7.741409 8.870237 8.349497 5.755010 30 H 5.294373 4.592717 5.345128 4.887972 3.434969 31 H 9.975255 9.653569 10.431480 8.474324 7.790825 32 H 8.551894 8.439025 9.109175 6.951920 6.704184 33 H 9.590354 8.692135 9.722734 8.538022 6.615075 34 H 8.968645 8.444182 9.274778 7.760208 6.650788 35 H 8.119410 8.062562 8.668816 6.618662 6.511295 36 H 9.809420 8.259868 9.438929 9.611876 6.552425 37 H 6.623176 5.436472 6.260086 6.841821 4.662346 38 H 9.435429 8.745972 9.685494 8.225985 6.731000 39 O 5.299401 5.355386 5.859346 3.959291 4.073677 40 O 4.220482 5.059283 5.160451 2.330365 4.391074 41 C 5.684404 6.265474 6.507637 3.967764 5.285038 42 C 5.428836 6.306291 6.412748 3.430592 5.480759 43 H 5.395074 6.198094 6.275407 3.771845 5.527979 44 H 6.773471 7.263935 7.569136 5.046106 6.124853 45 H 5.651404 6.888046 6.788302 3.538742 6.328414 46 H 6.280386 6.977160 7.200307 4.315401 5.921286 21 22 23 24 25 21 H 0.000000 22 H 4.280072 0.000000 23 H 2.475251 2.475855 0.000000 24 H 7.935954 6.902099 8.323244 0.000000 25 H 8.643821 6.744130 8.575472 1.764550 0.000000 26 C 9.736615 9.153692 10.433772 2.880645 3.425512 27 C 9.825657 8.647959 10.204715 2.184793 2.224038 28 H 9.739421 7.109580 8.926768 7.399088 6.150971 29 H 9.969585 7.900352 9.791397 4.143172 2.819476 30 H 6.165639 5.059260 6.240669 4.731028 4.513800 31 H 10.759885 10.219313 11.501608 3.892859 4.305488 32 H 9.294727 9.105473 10.191392 2.749176 3.824056 33 H 10.530486 9.029582 10.741304 3.068427 2.463391 34 H 9.799277 8.925156 10.291256 4.071517 3.885175 35 H 8.828006 8.730440 9.711220 3.997280 4.505705 36 H 10.801618 8.164689 10.193634 6.357948 4.868033 37 H 7.454037 5.476014 6.870217 6.764263 6.014997 38 H 10.326376 9.177065 10.727756 2.431269 2.706299 39 O 6.050097 6.135618 6.906774 2.445746 3.953419 40 O 4.767528 6.048577 6.197924 4.144560 5.389601 41 C 6.230529 7.154176 7.527913 3.488511 5.158224 42 C 5.883914 7.277049 7.439535 4.074596 5.612131 43 H 5.827026 7.109677 7.227298 4.372226 5.983380 44 H 7.313941 8.108446 8.589893 3.496587 5.255470 45 H 5.912456 7.911179 7.754093 5.139362 6.702666 46 H 6.782090 7.901303 8.249306 3.846563 5.348543 26 27 28 29 30 26 C 0.000000 27 C 1.530857 0.000000 28 H 7.652112 7.285083 0.000000 29 H 3.868996 3.222967 4.274655 0.000000 30 H 5.424765 5.491411 4.282930 4.295734 0.000000 31 H 1.088954 2.188631 8.225659 4.351472 6.315828 32 H 1.093018 2.159196 8.396873 4.786985 5.671919 33 H 2.157269 1.092908 6.814739 2.565502 5.703206 34 H 2.176525 2.828547 5.955055 2.750399 4.416177 35 H 2.223745 3.429196 6.935825 4.222229 4.263358 36 H 6.260953 5.678132 2.472353 2.461138 4.950427 37 H 7.330334 7.215822 2.471000 4.948192 2.474590 38 H 2.186361 1.089096 8.245220 4.136798 6.438805 39 O 4.563743 4.457802 8.612677 6.194109 4.983962 40 O 5.264686 5.704724 8.391350 6.799108 4.178707 41 C 4.951738 5.187811 9.725422 7.240548 5.860058 42 C 4.874457 5.470111 9.345484 7.181678 5.256776 43 H 6.037394 6.198245 10.463099 8.186147 6.531072 44 H 4.644140 4.915150 10.263544 7.377998 6.575418 45 H 5.760294 6.468958 10.257105 8.220857 6.083467 46 H 4.011509 4.833918 9.076653 6.648378 5.160098 31 32 33 34 35 31 H 0.000000 32 H 1.762542 0.000000 33 H 2.474277 3.056043 0.000000 34 H 2.450838 3.064050 2.692025 0.000000 35 H 2.687165 2.472383 3.817565 1.769729 0.000000 36 H 6.666668 7.178485 4.951123 4.712794 6.156170 37 H 8.090636 7.803866 7.104794 5.845569 6.190888 38 H 2.602571 2.476670 1.759961 3.848577 4.309753 39 O 5.574849 3.933081 5.427059 5.708611 4.910802 40 O 6.214309 4.663666 6.570297 5.782027 4.515697 41 C 5.838319 4.081728 6.234563 6.277311 5.153499 42 C 5.718462 4.047204 6.448727 5.835123 4.426229 43 H 6.919421 5.160959 7.241410 7.345340 6.208153 44 H 5.410318 3.669854 6.002589 6.274988 5.195158 45 H 6.514066 4.872647 7.456410 6.717258 5.180083 46 H 4.771614 3.175495 5.785688 4.993274 3.491398 36 37 38 39 40 36 H 0.000000 37 H 4.284568 0.000000 38 H 6.548842 8.203950 0.000000 39 O 8.163861 7.301785 4.611876 0.000000 40 O 8.476339 6.579476 6.189617 2.425766 0.000000 41 C 9.297670 8.282177 5.256989 1.413021 2.322591 42 C 9.127005 7.719141 5.783004 2.343909 1.397568 43 H 10.163873 8.900184 6.203664 2.060108 2.767702 44 H 9.591439 9.001662 4.803773 2.059402 3.266915 45 H 10.136510 8.510821 6.739585 3.284992 2.055833 46 H 8.685693 7.620176 5.204983 2.794274 2.064705 41 42 43 44 45 41 C 0.000000 42 C 1.526611 0.000000 43 H 1.095848 2.167486 0.000000 44 H 1.092976 2.192465 1.776397 0.000000 45 H 2.186634 1.093319 2.413679 2.713823 0.000000 46 H 2.167550 1.100872 3.054364 2.413556 1.775276 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2888077 0.1884195 0.1268741 Leave Link 202 at Tue Mar 13 16:15:44 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2338.2965793073 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0035983178 Hartrees. Nuclear repulsion after empirical dispersion term = 2338.2929809894 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3706 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 = 240 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 401.310 Ang**2 GePol: Cavity volume = 506.001 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084718336 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2338.2845091558 Hartrees. Leave Link 301 at Tue Mar 13 16:15:45 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= 61075 NPrTT= 188181 LenC2= 52196 LenP2D= 111482. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.83D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 16:15:48 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 16:15:48 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000067 0.000062 0.000194 Rot= 1.000000 -0.000041 0.000016 -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= -1555.75243017349 Leave Link 401 at Tue Mar 13 16:15:58 2018, MaxMem= 3087007744 cpu: 117.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 8.67D-15 for 3046 2647. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-08 for 2187 2184. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 1883. Iteration 2 A*A^-1 deviation from orthogonality is 1.29D-14 for 2031 133. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 598. Iteration 2 A^-1*A deviation from orthogonality is 9.32D-16 for 2530 879. E= -1556.37339682875 DIIS: error= 3.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37339682875 IErMin= 1 ErrMin= 3.15D-04 ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-05 BMatP= 6.20D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=9.77D-04 OVMax= 1.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1556.37348136504 Delta-E= -0.000084536290 Rises=F Damp=F DIIS: error= 7.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37348136504 IErMin= 2 ErrMin= 7.64D-05 ErrMax= 7.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 6.20D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=1.32D-04 DE=-8.45D-05 OVMax= 5.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.15D+00 E= -1556.37348633716 Delta-E= -0.000004972117 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37348633716 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-01 0.134D+00 0.893D+00 Coeff: -0.271D-01 0.134D+00 0.893D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=7.38D-05 DE=-4.97D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 1.17D+00 1.08D+00 E= -1556.37348652949 Delta-E= -0.000000192332 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37348652949 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-02-0.122D+00 0.532D+00 0.586D+00 Coeff: 0.383D-02-0.122D+00 0.532D+00 0.586D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=4.16D-05 DE=-1.92D-07 OVMax= 5.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.62D-01 E= -1556.37348667221 Delta-E= -0.000000142722 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37348667221 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.399D-01 0.794D-01 0.144D+00 0.814D+00 Coeff: 0.257D-02-0.399D-01 0.794D-01 0.144D+00 0.814D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.57D-08 MaxDP=4.66D-06 DE=-1.43D-07 OVMax= 1.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.17D+00 1.23D+00 6.97D-01 1.02D+00 E= -1556.37348667520 Delta-E= -0.000000002986 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37348667520 IErMin= 6 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.301D-02-0.183D-01-0.102D-02 0.268D+00 0.753D+00 Coeff: 0.548D-03-0.301D-02-0.183D-01-0.102D-02 0.268D+00 0.753D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.50D-06 DE=-2.99D-09 OVMax= 5.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.05D-01 1.08D+00 CP: 9.40D-01 E= -1556.37348667567 Delta-E= -0.000000000476 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37348667567 IErMin= 7 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-11 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.470D-02-0.217D-01-0.224D-01 0.141D-01 0.372D+00 Coeff-Com: 0.654D+00 Coeff: -0.113D-03 0.470D-02-0.217D-01-0.224D-01 0.141D-01 0.372D+00 Coeff: 0.654D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=8.73D-07 DE=-4.76D-10 OVMax= 2.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.56D-09 CP: 1.00D+00 1.17D+00 1.23D+00 7.05D-01 1.10D+00 CP: 1.05D+00 8.38D-01 E= -1556.37348667556 Delta-E= 0.000000000111 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37348667567 IErMin= 8 ErrMin= 5.51D-08 ErrMax= 5.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 7.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-04 0.214D-02-0.799D-02-0.917D-02-0.788D-02 0.111D+00 Coeff-Com: 0.270D+00 0.641D+00 Coeff: -0.761D-04 0.214D-02-0.799D-02-0.917D-02-0.788D-02 0.111D+00 Coeff: 0.270D+00 0.641D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=1.45D-07 DE= 1.11D-10 OVMax= 5.71D-07 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.37348668 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0037 KE= 1.550698258288D+03 PE=-8.334747429965D+03 EE= 2.889391175846D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.32 (included in total energy above) Leave Link 502 at Tue Mar 13 16:35:34 2018, MaxMem= 3087007744 cpu: 14037.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 16:35:34 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.51768376D+02 Leave Link 801 at Tue Mar 13 16:35:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 16:35:34 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 Tue Mar 13 16:35:35 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 16:35:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 16:35:35 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= 61075 NPrTT= 188181 LenC2= 52196 LenP2D= 111482. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Tue Mar 13 16:36:01 2018, MaxMem= 3087007744 cpu: 312.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 16:36:01 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 Tue Mar 13 16:41:49 2018, MaxMem= 3087007744 cpu: 4169.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20926436D+00 1.45640652D+00 6.09276603D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000098075 -0.000020644 0.000030376 2 6 -0.000098775 -0.000002451 -0.000052342 3 6 -0.000073354 0.000003561 -0.000003961 4 6 -0.000130372 -0.000009475 -0.000154255 5 6 -0.000112278 0.000006911 -0.000040892 6 6 -0.000170074 -0.000004774 -0.000194363 7 6 -0.000143379 -0.000000335 -0.000143957 8 8 -0.000061311 -0.000052037 -0.000073329 9 14 0.000048922 -0.000181644 -0.000232719 10 1 0.000000767 -0.000005580 -0.000007693 11 6 -0.000096489 0.000059625 0.000127106 12 6 0.000084222 -0.000054603 0.000080786 13 6 0.000039783 -0.000005491 0.000014886 14 6 0.000078898 0.000104428 0.000107241 15 6 0.000065808 0.000036835 0.000033622 16 6 0.000123854 0.000191974 0.000260741 17 6 0.000109309 0.000122617 0.000182603 18 6 0.000142012 0.000238586 0.000274764 19 1 0.000005984 0.000005510 0.000008979 20 1 -0.000008207 -0.000006080 0.000000498 21 1 0.000026345 0.000027336 0.000023780 22 1 0.000010026 0.000013532 0.000015616 23 1 0.000027312 0.000022565 0.000033342 24 1 0.000009004 -0.000005562 0.000004958 25 1 0.000012450 -0.000009666 0.000008357 26 6 -0.000027698 0.000030532 0.000221963 27 6 0.000055933 -0.000042165 0.000197589 28 1 -0.000012908 -0.000002082 -0.000015335 29 1 -0.000009716 0.000004519 0.000009960 30 1 -0.000012699 -0.000001909 -0.000017460 31 1 -0.000010287 0.000007433 0.000022253 32 1 -0.000002183 0.000001764 0.000019198 33 1 0.000005663 -0.000002854 0.000016918 34 1 -0.000009371 0.000006942 0.000009991 35 1 -0.000011389 0.000010209 0.000004816 36 1 -0.000008352 0.000001670 0.000000153 37 1 -0.000010443 -0.000004791 -0.000026023 38 1 0.000006265 -0.000001072 0.000026364 39 8 0.000087285 -0.000067091 -0.000169109 40 8 0.000010091 -0.000183039 -0.000206108 41 6 0.000091136 -0.000076932 -0.000171163 42 6 0.000039544 -0.000123538 -0.000167986 43 1 0.000009762 -0.000007607 -0.000017566 44 1 0.000010375 -0.000003909 -0.000013823 45 1 0.000004456 -0.000011774 -0.000017737 46 1 0.000002155 -0.000009446 -0.000011040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274764 RMS 0.000086035 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 16:41:49 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 51 Step number 1 out of a maximum of 500 Point Number: 51 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.768409 -0.031370 0.328360 2 6 1.747526 1.754101 0.434519 3 6 2.858437 2.490505 0.023546 4 6 0.631905 2.398000 0.959850 5 6 2.852179 3.869746 0.145329 6 6 0.633243 3.781112 1.081061 7 6 1.740382 4.513193 0.677828 8 8 0.408377 -0.593492 0.768183 9 14 -0.943203 -1.131200 -0.325559 10 1 -0.333906 -0.214674 -1.393994 11 6 3.098018 -0.727428 1.341546 12 6 2.386212 -0.625731 -1.271928 13 6 -2.614191 -0.208528 -0.431043 14 6 -3.790378 -0.673292 0.171862 15 6 -2.719488 0.929949 -1.233711 16 6 -5.010427 -0.042140 -0.033050 17 6 -3.932182 1.579833 -1.434354 18 6 -5.085007 1.087769 -0.838833 19 1 -3.737709 -1.550999 0.802229 20 1 -1.829150 1.309439 -1.724879 21 1 -5.907237 -0.432188 0.433860 22 1 -3.979883 2.461471 -2.062350 23 1 -6.036059 1.580350 -1.001397 24 1 1.704825 -1.423115 -1.579581 25 1 2.356781 0.153001 -2.031743 26 6 3.734524 -1.787956 0.431720 27 6 3.788814 -1.177755 -0.971217 28 1 1.738537 5.591277 0.774923 29 1 3.727700 1.992231 -0.392457 30 1 -0.228923 1.819535 1.271466 31 1 4.720405 -2.074854 0.794417 32 1 3.110308 -2.685091 0.417918 33 1 4.526411 -0.371494 -0.989673 34 1 3.813303 0.066114 1.569033 35 1 2.698960 -1.110925 2.279496 36 1 3.712133 4.443597 -0.173908 37 1 -0.232740 4.284412 1.490472 38 1 4.082806 -1.908501 -1.723354 39 8 -0.463251 -2.494233 -1.213763 40 8 -1.491319 -2.151451 0.956472 41 6 -0.712629 -3.724353 -0.564728 42 6 -0.843554 -3.389266 0.918887 43 1 -1.644914 -4.159696 -0.941826 44 1 0.103108 -4.423140 -0.766887 45 1 -1.420504 -4.143069 1.461341 46 1 0.153156 -3.325212 1.381904 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 13.64373 # 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 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 13 16:41:49 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 1.766883 -0.031719 0.328874 2 6 0 1.743839 1.753871 0.432290 3 6 0 2.855345 2.490550 0.023397 4 6 0 0.626315 2.397616 0.953729 5 6 0 2.847828 3.869927 0.143481 6 6 0 0.626364 3.780895 1.073173 7 6 0 1.734128 4.513248 0.672138 8 8 0 0.406548 -0.595179 0.766072 9 14 0 -0.942290 -1.134216 -0.329505 10 1 0 -0.332817 -0.217523 -1.397863 11 6 0 3.094351 -0.724823 1.346774 12 6 0 2.389408 -0.628004 -1.268813 13 6 0 -2.611758 -0.208343 -0.430678 14 6 0 -3.787120 -0.669504 0.176605 15 6 0 -2.716393 0.931039 -1.232160 16 6 0 -5.005763 -0.033914 -0.022814 17 6 0 -3.927644 1.585249 -1.427442 18 6 0 -5.079701 1.096851 -0.827461 19 1 0 -3.734945 -1.547777 0.806209 20 1 0 -1.826701 1.307937 -1.726475 21 1 0 -5.901984 -0.421093 0.447599 22 1 0 -3.974829 2.467486 -2.054633 23 1 0 -6.029666 1.592933 -0.985668 24 1 0 1.708946 -1.425791 -1.577506 25 1 0 2.362092 0.149809 -2.029650 26 6 0 3.733483 -1.786942 0.440643 27 6 0 3.791284 -1.179357 -0.963296 28 1 0 1.731280 5.591446 0.767927 29 1 0 3.726043 1.992372 -0.389709 30 1 0 -0.234961 1.818921 1.263713 31 1 0 4.718512 -2.072867 0.806404 32 1 0 3.109599 -2.684307 0.426936 33 1 0 4.528783 -0.373002 -0.981275 34 1 0 3.808746 0.069513 1.574281 35 1 0 2.693170 -1.106549 2.284538 36 1 0 3.708268 4.443971 -0.174093 37 1 0 -0.241097 4.284112 1.479549 38 1 0 4.087404 -1.911450 -1.713282 39 8 0 -0.460670 -2.496101 -1.218919 40 8 0 -1.490985 -2.157045 0.950325 41 6 0 -0.709101 -3.727351 -0.571744 42 6 0 -0.842046 -3.394174 0.912094 43 1 0 -1.640393 -4.163478 -0.950375 44 1 0 0.107792 -4.424805 -0.773868 45 1 0 -1.418867 -4.149146 1.453052 46 1 0 0.154070 -3.329705 1.376343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788730 0.000000 3 C 2.764038 1.394754 0.000000 4 C 2.755542 1.391102 2.417174 0.000000 5 C 4.052858 2.404142 1.384615 2.785556 0.000000 6 C 4.048554 2.401730 2.781255 1.388426 2.409804 7 C 4.558029 2.769798 2.401937 2.404670 1.390564 8 O 1.535949 2.723562 4.008728 3.006715 5.126855 9 Si 2.998096 4.017046 5.261701 4.071983 6.295249 10 H 2.724864 3.398286 4.417920 3.645390 5.403655 11 C 1.810714 2.967168 3.485265 3.999414 4.756093 12 C 1.815405 2.997305 3.407680 4.147598 4.736677 13 C 4.447540 4.854505 6.113872 4.380950 6.838788 14 C 5.592576 6.043974 7.357429 5.430429 8.039283 15 C 4.843913 4.831264 5.920538 4.254722 6.441274 16 C 6.781771 6.997171 8.256638 6.211785 8.771916 17 C 6.174696 5.970993 6.995245 5.202736 7.320832 18 C 7.034664 6.969888 8.101316 6.117454 8.454490 19 H 5.726814 6.407633 7.768707 5.882897 8.551236 20 H 4.351204 4.196174 5.136359 3.793175 5.649048 21 H 7.679664 7.949170 9.238422 7.128813 9.750105 22 H 6.700327 6.276718 7.139329 5.497786 7.303916 23 H 8.071784 7.903409 8.987066 6.979316 9.234153 24 H 2.362430 3.761748 4.383474 4.711442 5.683615 25 H 2.439233 3.002732 3.152359 4.118993 4.335633 26 C 2.638336 4.061541 4.386589 5.237202 5.733486 27 C 2.661761 3.839729 3.913791 5.146528 5.254553 28 H 5.640392 3.852246 3.381332 3.384675 2.144818 29 H 2.907166 2.159097 1.084874 3.402552 2.140272 30 H 2.882044 2.147358 3.396979 1.082948 3.868480 31 H 3.620280 4.861333 4.990918 6.062425 6.265439 32 H 2.974681 4.643571 5.196790 5.680682 6.565581 33 H 3.075882 3.778580 3.465500 5.162346 4.700333 34 H 2.393845 2.899146 3.029131 3.991619 4.172973 35 H 2.416172 3.537520 4.251844 4.280434 5.419719 36 H 4.904462 3.385753 2.140638 3.867555 1.082006 37 H 4.897186 3.382136 3.863315 2.141905 3.390883 38 H 3.617818 4.850810 4.889952 6.136786 6.197454 39 O 3.664810 5.064446 6.116044 5.463553 7.302644 40 O 3.939151 5.101735 6.430390 5.022739 7.469985 41 C 4.538646 6.088415 7.191785 6.451793 8.419141 42 C 4.295667 5.780949 7.006458 5.975169 8.183709 43 H 5.506128 6.955559 8.089251 7.198023 9.266944 44 H 4.823674 6.504422 7.483771 7.056833 8.783616 45 H 5.325973 6.774235 8.024859 6.876932 9.177429 46 H 3.817731 5.409375 6.557646 5.762276 7.785305 6 7 8 9 10 6 C 0.000000 7 C 1.387195 0.000000 8 O 4.392340 5.278950 0.000000 9 Si 5.346634 6.329324 1.819399 0.000000 10 H 4.797227 5.562135 2.317736 1.534006 0.000000 11 C 5.144639 5.453689 2.752872 4.389986 4.419939 12 C 5.294488 5.534361 2.841402 3.498394 2.756022 13 C 5.353599 6.511248 3.269866 1.911701 2.475702 14 C 6.331566 7.588850 4.235546 2.926630 3.823015 15 C 4.960873 6.022102 4.009369 2.868363 2.651054 16 C 6.890196 8.160010 5.498224 4.220964 4.874515 17 C 5.640295 6.710967 5.324565 4.184889 4.021647 18 C 6.586021 7.768451 5.958292 4.726922 4.958411 19 H 6.891083 8.164849 4.249826 3.042992 4.266379 20 H 4.468900 5.357878 3.849940 2.949206 2.160255 21 H 7.788926 9.094413 6.318964 5.070602 5.870502 22 H 5.716571 6.649256 6.044234 5.014441 4.572184 23 H 7.302653 8.458904 7.020063 5.809414 5.991806 24 H 5.942025 6.350883 2.806869 2.944754 2.379282 25 H 5.081834 5.170454 3.492165 3.931685 2.792243 26 C 6.407425 6.613880 3.548901 4.783517 4.730537 27 C 6.226397 6.269951 3.845571 4.776028 4.257015 28 H 2.142921 1.082449 6.326867 7.320305 6.534161 29 H 3.866115 3.383793 4.364665 5.618942 4.730154 30 H 2.151169 3.389199 2.546971 3.429238 3.352710 31 H 7.147263 7.231976 4.558313 5.849446 5.815240 32 H 6.955782 7.331905 3.433068 4.403724 4.611415 33 H 6.058422 5.866797 4.482789 5.562093 4.881892 34 H 4.914572 4.986450 3.559490 5.257918 5.105739 35 H 5.442995 5.924669 2.792109 4.477784 4.848405 36 H 3.390203 2.148984 6.097401 7.264159 6.289475 37 H 1.082062 2.146144 4.973527 5.755225 5.343465 38 H 7.221213 7.246025 4.629090 5.274159 4.744179 39 O 6.770229 7.584471 2.881972 1.696392 2.289167 40 O 6.305345 7.414279 2.464549 1.727775 3.258387 41 C 7.801473 8.684704 3.583982 2.614844 3.625322 42 C 7.325557 8.319950 3.068335 2.580509 3.960597 43 H 8.505645 9.450160 4.457457 3.170057 4.180977 44 H 8.426980 9.199168 4.138443 3.482543 4.276065 45 H 8.198343 9.251393 4.053981 3.534747 4.976433 46 H 7.132713 8.031463 2.813149 2.988661 4.197494 11 12 13 14 15 11 C 0.000000 12 C 2.710648 0.000000 13 C 5.998814 5.088245 0.000000 14 C 6.980473 6.343536 1.401049 0.000000 15 C 6.569439 5.338648 1.396966 2.385961 0.000000 16 C 8.244087 7.522899 2.434756 1.388824 2.763125 17 C 7.895639 6.695431 2.437636 2.770672 1.390415 18 C 8.652220 7.678379 2.819878 2.408095 2.403434 19 H 6.899909 6.531416 2.141384 1.081891 3.367035 20 H 6.147660 4.661855 2.143480 3.372718 1.085335 21 H 9.046260 8.469715 3.412070 2.146578 3.846796 22 H 8.469576 7.120610 3.413979 3.854136 2.149603 23 H 9.698451 8.711690 3.903166 3.390945 3.387719 24 H 3.310909 1.093061 4.633128 5.818558 5.025688 25 H 3.563905 1.088399 5.236808 6.584196 5.199742 26 C 1.535468 2.464126 6.596458 7.607750 7.196291 27 C 2.455349 1.537071 6.498114 7.680594 6.846599 28 H 6.487549 6.577462 7.344127 8.366714 6.745483 29 H 3.285964 3.070145 6.709139 7.990865 6.583399 30 H 4.190686 4.391861 3.553861 4.471229 3.629769 31 H 2.178789 3.437859 7.664181 8.643601 8.273875 32 H 2.164696 2.760909 6.292839 7.189356 7.054468 33 H 2.757024 2.173621 7.163629 8.401359 7.365870 34 H 1.092286 3.253342 6.732008 7.758661 7.155123 35 H 1.089064 3.598274 6.026726 6.828509 6.766261 36 H 5.422763 5.353759 7.851916 9.080278 7.398410 37 H 6.019325 6.213045 5.426891 6.229787 4.972278 38 H 3.429021 2.174392 7.030250 8.192816 7.389377 39 O 4.728465 3.408111 3.237644 4.043416 4.102896 40 O 4.820138 4.724403 2.638321 2.843177 3.975063 41 C 5.211731 4.437636 4.002926 4.402801 5.115268 42 C 4.775939 4.780203 3.883868 4.078999 5.178655 43 H 6.286417 5.370314 4.105695 4.252809 5.214527 44 H 5.206393 4.457179 5.029143 5.493271 6.072160 45 H 5.666252 5.857469 4.527842 4.398392 5.890859 46 H 3.928299 4.392354 4.545110 4.903980 5.761752 16 17 18 19 20 16 C 0.000000 17 C 2.399377 0.000000 18 C 1.389803 1.387712 0.000000 19 H 2.143371 3.852556 3.386931 0.000000 20 H 3.848306 2.140160 3.381537 4.267433 0.000000 21 H 1.083702 3.382189 2.146178 2.468619 4.931944 22 H 3.383506 1.083484 2.146004 4.936021 2.463067 23 H 2.149906 2.147957 1.083310 4.282596 4.277258 24 H 7.031480 6.392185 7.280935 5.944151 4.471718 25 H 7.638483 6.479500 7.597527 6.935254 4.356507 26 C 8.925375 8.576380 9.359304 7.481194 6.722375 27 C 8.921019 8.212206 9.159364 7.740220 6.191189 28 H 8.812360 7.272736 8.314813 8.991640 6.101616 29 H 8.971336 7.734440 8.861981 8.344412 5.752248 30 H 5.277186 4.575240 5.325964 4.877894 3.425779 31 H 9.970278 9.650279 10.426965 8.469749 7.790065 32 H 8.549033 8.437453 9.106882 6.948621 6.703898 33 H 9.588596 8.691661 9.721475 8.536064 6.616120 34 H 8.958626 8.435611 9.264355 7.753247 6.647326 35 H 8.108512 8.053554 8.657772 6.610657 6.507472 36 H 9.798401 8.249262 9.426479 9.605387 6.548319 37 H 6.603368 5.415264 6.236426 6.831639 4.652993 38 H 9.437612 8.749263 9.688672 8.226132 6.733592 39 O 5.305742 5.359180 5.864980 3.965014 4.073617 40 O 4.219994 5.059234 5.160159 2.329664 4.391362 41 C 5.692460 6.270164 6.514634 3.975554 5.285505 42 C 5.431569 6.307852 6.415066 3.433549 5.481007 43 H 5.407346 6.205399 6.286097 3.783468 5.529324 44 H 6.781773 7.268607 7.576387 5.053767 6.124872 45 H 5.655010 6.890174 6.791386 3.542562 6.328939 46 H 6.280426 6.976989 7.200243 4.315641 5.921035 21 22 23 24 25 21 H 0.000000 22 H 4.280068 0.000000 23 H 2.475249 2.475860 0.000000 24 H 7.939568 6.905835 8.327610 0.000000 25 H 8.646250 6.747504 8.578700 1.764525 0.000000 26 C 9.731795 9.151210 10.429621 2.881337 3.425502 27 C 9.824715 8.648872 10.204761 2.184974 2.224046 28 H 9.722138 7.091238 8.904802 7.398863 6.151079 29 H 9.961165 7.893107 9.782054 4.142871 2.818654 30 H 6.148077 5.041693 6.220079 4.730693 4.514074 31 H 10.754163 10.216384 11.496649 3.893484 4.305369 32 H 9.291459 9.104300 10.189033 2.750178 3.824368 33 H 10.528290 9.029501 10.739914 3.068441 2.463122 34 H 9.788176 8.916464 10.279519 4.071714 3.884272 35 H 8.815943 8.721487 9.698933 3.998249 4.505581 36 H 10.789453 8.153092 10.179117 6.357748 4.867762 37 H 7.433001 5.452643 6.843045 6.763966 6.015274 38 H 10.328526 9.181024 10.731507 2.431329 2.706581 39 O 6.057297 6.138805 6.912910 2.445687 3.952987 40 O 4.766884 6.048598 6.197582 4.142972 5.389621 41 C 6.239907 7.158208 7.535593 3.486501 5.156558 42 C 5.887100 7.278382 7.442052 4.071879 5.610719 43 H 5.841314 7.116085 7.239008 4.371075 5.982404 44 H 7.323872 8.112449 8.598047 3.493368 5.252233 45 H 5.916727 7.913066 7.757467 5.136551 6.701184 46 H 6.782211 7.901065 8.249245 3.842883 5.346322 26 27 28 29 30 26 C 0.000000 27 C 1.530864 0.000000 28 H 7.652225 7.285913 0.000000 29 H 3.869465 3.223837 4.274638 0.000000 30 H 5.424781 5.491802 4.282973 4.295747 0.000000 31 H 1.088951 2.188595 8.225979 4.352224 6.316015 32 H 1.093015 2.159239 8.396674 4.787300 5.671450 33 H 2.157215 1.092903 6.816185 2.566971 5.704188 34 H 2.176517 2.828299 5.954647 2.749815 4.416838 35 H 2.223766 3.429224 6.934586 4.221579 4.263145 36 H 6.261215 5.679045 2.472364 2.461126 4.950478 37 H 7.330369 7.216445 2.470992 4.948171 2.474629 38 H 2.186357 1.089095 8.246283 4.137905 6.439023 39 O 4.565958 4.458505 8.611657 6.193751 4.983355 40 O 5.262301 5.702646 8.393770 6.799318 4.181400 41 C 4.952441 5.186430 9.725748 7.240089 5.861301 42 C 4.872466 5.467197 9.347949 7.181713 5.260090 43 H 6.038327 6.197440 10.463236 8.185810 6.531962 44 H 4.645320 4.912935 10.263438 7.376957 6.576727 45 H 5.757750 6.465605 10.260213 8.220956 6.087307 46 H 4.008472 4.829827 9.079906 6.648491 5.164531 31 32 33 34 35 31 H 0.000000 32 H 1.762513 0.000000 33 H 2.474132 3.056021 0.000000 34 H 2.450938 3.064103 2.691679 0.000000 35 H 2.687129 2.472533 3.817472 1.769773 0.000000 36 H 6.667169 7.178578 4.952577 4.711984 6.154962 37 H 8.090860 7.803462 7.106062 5.845772 6.190085 38 H 2.602531 2.476680 1.759964 3.848368 4.309794 39 O 5.577184 3.935871 5.427584 5.710714 4.914445 40 O 6.211734 4.660184 6.568979 5.782216 4.515619 41 C 5.839143 4.082619 6.233362 6.279534 5.157751 42 C 5.716364 4.044105 6.446559 5.836564 4.428835 43 H 6.920447 5.162108 7.240676 7.347463 6.212024 44 H 5.411803 3.671800 6.000441 6.277720 5.200851 45 H 6.511259 4.868847 7.453841 6.718610 5.182433 46 H 4.768500 3.170657 5.782608 4.995049 3.494891 36 37 38 39 40 36 H 0.000000 37 H 4.284574 0.000000 38 H 6.550132 8.204577 0.000000 39 O 8.163106 7.300769 4.612070 0.000000 40 O 8.477615 6.582613 6.186561 2.425310 0.000000 41 C 9.297407 8.283138 5.254243 1.412986 2.322477 42 C 9.128070 7.722643 5.778455 2.343757 1.397523 43 H 10.163610 8.900805 6.201719 2.060099 2.767808 44 H 9.590535 9.002491 4.799664 2.059398 3.266752 45 H 10.137888 8.515144 6.734387 3.284833 2.055822 46 H 8.687129 7.624763 5.198879 2.794313 2.064662 41 42 43 44 45 41 C 0.000000 42 C 1.526583 0.000000 43 H 1.095843 2.167482 0.000000 44 H 1.092982 2.192456 1.776399 0.000000 45 H 2.186659 1.093317 2.413657 2.714009 0.000000 46 H 2.167540 1.100877 3.054324 2.413461 1.775246 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2884395 0.1888583 0.1269480 Leave Link 202 at Tue Mar 13 16:41:50 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2338.5740084333 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036003694 Hartrees. Nuclear repulsion after empirical dispersion term = 2338.5704080640 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3705 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.39D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 245 GePol: Fraction of low-weight points (<1% of avg) = 6.61% GePol: Cavity surface area = 401.370 Ang**2 GePol: Cavity volume = 506.091 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084685212 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2338.5619395428 Hartrees. Leave Link 301 at Tue Mar 13 16:41:50 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= 61075 NPrTT= 188181 LenC2= 52204 LenP2D= 111497. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.83D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 959 960 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 16:41:54 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 16:41:54 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000063 0.000063 0.000186 Rot= 1.000000 -0.000040 0.000013 -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= -1555.75248987248 Leave Link 401 at Tue Mar 13 16:42:04 2018, MaxMem= 3087007744 cpu: 117.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 8.46D-15 for 2571 1821. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2363. Iteration 1 A^-1*A deviation from orthogonality is 5.36D-06 for 2192 2181. Iteration 2 A*A^-1 deviation from unit magnitude is 1.04D-14 for 130. Iteration 2 A*A^-1 deviation from orthogonality is 1.23D-14 for 2575 1824. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2620. Iteration 2 A^-1*A deviation from orthogonality is 8.39D-16 for 1995 23. E= -1556.37347769379 DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37347769379 IErMin= 1 ErrMin= 3.06D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-05 BMatP= 6.06D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.81D-04 OVMax= 1.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 E= -1556.37356016223 Delta-E= -0.000082468436 Rises=F Damp=F DIIS: error= 7.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37356016223 IErMin= 2 ErrMin= 7.55D-05 ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 6.06D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=1.34D-04 DE=-8.25D-05 OVMax= 5.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.15D+00 E= -1556.37356500386 Delta-E= -0.000004841638 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37356500386 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.128D+00 0.899D+00 Coeff: -0.264D-01 0.128D+00 0.899D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=7.09D-05 DE=-4.84D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.95D-07 CP: 1.00D+00 1.17D+00 1.08D+00 E= -1556.37356519004 Delta-E= -0.000000186178 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37356519004 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-02-0.122D+00 0.535D+00 0.584D+00 Coeff: 0.379D-02-0.122D+00 0.535D+00 0.584D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=4.04D-05 DE=-1.86D-07 OVMax= 5.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.59D-01 E= -1556.37356532711 Delta-E= -0.000000137072 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37356532711 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.402D-01 0.812D-01 0.146D+00 0.810D+00 Coeff: 0.258D-02-0.402D-01 0.812D-01 0.146D+00 0.810D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=4.74D-06 DE=-1.37D-07 OVMax= 1.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.17D+00 1.23D+00 6.94D-01 1.02D+00 E= -1556.37356532991 Delta-E= -0.000000002799 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37356532991 IErMin= 6 ErrMin= 5.04D-07 ErrMax= 5.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-03-0.295D-02-0.185D-01-0.893D-03 0.265D+00 0.757D+00 Coeff: 0.544D-03-0.295D-02-0.185D-01-0.893D-03 0.265D+00 0.757D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.56D-06 DE=-2.80D-09 OVMax= 5.31D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.17D+00 1.23D+00 7.03D-01 1.08D+00 CP: 9.40D-01 E= -1556.37356533027 Delta-E= -0.000000000359 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37356533027 IErMin= 7 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-11 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.469D-02-0.218D-01-0.223D-01 0.142D-01 0.371D+00 Coeff-Com: 0.654D+00 Coeff: -0.111D-03 0.469D-02-0.218D-01-0.223D-01 0.142D-01 0.371D+00 Coeff: 0.654D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=9.62D-07 DE=-3.59D-10 OVMax= 2.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.59D-09 CP: 1.00D+00 1.17D+00 1.23D+00 7.03D-01 1.09D+00 CP: 1.05D+00 8.34D-01 E= -1556.37356533041 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37356533041 IErMin= 8 ErrMin= 5.41D-08 ErrMax= 5.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-12 BMatP= 7.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-04 0.216D-02-0.811D-02-0.924D-02-0.786D-02 0.112D+00 Coeff-Com: 0.274D+00 0.638D+00 Coeff: -0.764D-04 0.216D-02-0.811D-02-0.924D-02-0.786D-02 0.112D+00 Coeff: 0.274D+00 0.638D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.59D-07 DE=-1.40D-10 OVMax= 5.67D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37356533 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0037 KE= 1.550698151672D+03 PE=-8.335300752936D+03 EE= 2.889667096391D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.31 (included in total energy above) Leave Link 502 at Tue Mar 13 17:01:42 2018, MaxMem= 3087007744 cpu: 14062.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 17:01:42 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.51162701D+02 Leave Link 801 at Tue Mar 13 17:01:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 17:01:42 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 Tue Mar 13 17:01:43 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 17:01:43 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 17:01:43 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= 61075 NPrTT= 188181 LenC2= 52204 LenP2D= 111497. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Tue Mar 13 17:02:09 2018, MaxMem= 3087007744 cpu: 312.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 17:02:09 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 Tue Mar 13 17:07:57 2018, MaxMem= 3087007744 cpu: 4163.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20764543D+00 1.46007039D+00 6.16548640D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000088203 -0.000026643 0.000034131 2 6 -0.000098442 -0.000005070 -0.000051144 3 6 -0.000074814 0.000003316 -0.000005659 4 6 -0.000129101 -0.000014352 -0.000151777 5 6 -0.000117087 0.000006329 -0.000043514 6 6 -0.000172097 -0.000010179 -0.000192594 7 6 -0.000147290 -0.000003183 -0.000145293 8 8 -0.000052871 -0.000058941 -0.000065541 9 14 0.000050897 -0.000169004 -0.000217683 10 1 0.000001163 -0.000004883 -0.000006918 11 6 -0.000088550 0.000059449 0.000123619 12 6 0.000083445 -0.000056029 0.000080536 13 6 0.000041034 -0.000002469 0.000019047 14 6 0.000082147 0.000105416 0.000109021 15 6 0.000067211 0.000037136 0.000033174 16 6 0.000122598 0.000189843 0.000256279 17 6 0.000106361 0.000119538 0.000176420 18 6 0.000142084 0.000233187 0.000266118 19 1 0.000006789 0.000005376 0.000009223 20 1 -0.000008025 -0.000005978 0.000000802 21 1 0.000026512 0.000027323 0.000023053 22 1 0.000009423 0.000013377 0.000014562 23 1 0.000025417 0.000022625 0.000031558 24 1 0.000008913 -0.000005617 0.000005083 25 1 0.000012192 -0.000009612 0.000008245 26 6 -0.000022427 0.000030989 0.000217128 27 6 0.000056149 -0.000042720 0.000192021 28 1 -0.000013340 -0.000002698 -0.000015576 29 1 -0.000010354 0.000004970 0.000010098 30 1 -0.000012559 -0.000002445 -0.000017543 31 1 -0.000009364 0.000007505 0.000021672 32 1 -0.000001874 0.000001827 0.000019224 33 1 0.000005899 -0.000002894 0.000016179 34 1 -0.000008692 0.000006852 0.000009398 35 1 -0.000010701 0.000010109 0.000005042 36 1 -0.000008880 0.000001828 -0.000000272 37 1 -0.000010210 -0.000005664 -0.000025966 38 1 0.000006060 -0.000000894 0.000026069 39 8 0.000080649 -0.000058077 -0.000167183 40 8 0.000008859 -0.000175752 -0.000199308 41 6 0.000082268 -0.000070581 -0.000172250 42 6 0.000034331 -0.000121138 -0.000168255 43 1 0.000008363 -0.000006885 -0.000017763 44 1 0.000009892 -0.000004052 -0.000014365 45 1 0.000003817 -0.000011530 -0.000017914 46 1 0.000002408 -0.000009705 -0.000011185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266118 RMS 0.000084214 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 17:07:57 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 Pt 52 Step number 1 out of a maximum of 500 Point Number: 52 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.766883 -0.031719 0.328874 2 6 1.743839 1.753871 0.432290 3 6 2.855345 2.490550 0.023397 4 6 0.626315 2.397616 0.953729 5 6 2.847828 3.869927 0.143481 6 6 0.626364 3.780895 1.073173 7 6 1.734128 4.513248 0.672138 8 8 0.406548 -0.595179 0.766072 9 14 -0.942290 -1.134216 -0.329505 10 1 -0.332817 -0.217523 -1.397863 11 6 3.094351 -0.724823 1.346774 12 6 2.389408 -0.628004 -1.268813 13 6 -2.611758 -0.208343 -0.430678 14 6 -3.787120 -0.669504 0.176605 15 6 -2.716393 0.931039 -1.232160 16 6 -5.005763 -0.033914 -0.022814 17 6 -3.927644 1.585249 -1.427442 18 6 -5.079701 1.096851 -0.827461 19 1 -3.734945 -1.547777 0.806209 20 1 -1.826701 1.307937 -1.726475 21 1 -5.901984 -0.421093 0.447599 22 1 -3.974829 2.467486 -2.054633 23 1 -6.029666 1.592933 -0.985668 24 1 1.708946 -1.425791 -1.577506 25 1 2.362092 0.149809 -2.029650 26 6 3.733483 -1.786942 0.440643 27 6 3.791284 -1.179357 -0.963296 28 1 1.731280 5.591446 0.767927 29 1 3.726043 1.992372 -0.389709 30 1 -0.234961 1.818921 1.263713 31 1 4.718512 -2.072867 0.806404 32 1 3.109599 -2.684307 0.426936 33 1 4.528783 -0.373002 -0.981275 34 1 3.808746 0.069513 1.574281 35 1 2.693170 -1.106549 2.284538 36 1 3.708268 4.443971 -0.174093 37 1 -0.241097 4.284112 1.479549 38 1 4.087404 -1.911450 -1.713282 39 8 -0.460670 -2.496101 -1.218919 40 8 -1.490985 -2.157045 0.950325 41 6 -0.709101 -3.727351 -0.571744 42 6 -0.842046 -3.394174 0.912094 43 1 -1.640393 -4.163478 -0.950375 44 1 0.107792 -4.424805 -0.773868 45 1 -1.418867 -4.149146 1.453052 46 1 0.154070 -3.329705 1.376343 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 13.91285 # 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 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 13 17:07:57 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 1.765483 -0.032174 0.329452 2 6 0 1.740122 1.753527 0.430058 3 6 0 2.852140 2.490575 0.023194 4 6 0 0.620647 2.397026 0.947583 5 6 0 2.843228 3.870091 0.141500 6 6 0 0.619281 3.780472 1.065200 7 6 0 1.727584 4.513192 0.666306 8 8 0 0.404948 -0.597107 0.764157 9 14 0 -0.941323 -1.137072 -0.333268 10 1 0 -0.331589 -0.220064 -1.401376 11 6 0 3.090939 -0.722178 1.351961 12 6 0 2.392633 -0.630367 -1.265657 13 6 0 -2.609254 -0.207999 -0.430174 14 6 0 -3.783763 -0.665570 0.181483 15 6 0 -2.713253 0.932199 -1.230591 16 6 0 -5.000995 -0.025651 -0.012575 17 6 0 -3.923066 1.590614 -1.420660 18 6 0 -5.074323 1.105864 -0.816230 19 1 0 -3.732058 -1.544345 0.810409 20 1 0 -1.824228 1.306517 -1.728047 21 1 0 -5.896599 -0.409968 0.461345 22 1 0 -3.969760 2.473368 -2.047159 23 1 0 -6.023201 1.605346 -0.970207 24 1 0 1.713094 -1.428567 -1.575349 25 1 0 2.367364 0.146531 -2.027500 26 6 0 3.732648 -1.785899 0.449522 27 6 0 3.793805 -1.181003 -0.955445 28 1 0 1.723630 5.591508 0.760735 29 1 0 3.724312 1.992561 -0.386985 30 1 0 -0.241031 1.818032 1.255935 31 1 0 4.716862 -2.070787 0.818262 32 1 0 3.109129 -2.683517 0.436024 33 1 0 4.531189 -0.374542 -0.973066 34 1 0 3.804426 0.073003 1.579363 35 1 0 2.687754 -1.102104 2.289592 36 1 0 3.704084 4.444402 -0.174458 37 1 0 -0.249694 4.283535 1.468528 38 1 0 4.091986 -1.914474 -1.703262 39 8 0 -0.458245 -2.497733 -1.224099 40 8 0 -1.490658 -2.162535 0.944270 41 6 0 -0.705881 -3.730155 -0.578925 42 6 0 -0.840715 -3.399065 0.905184 43 1 0 -1.636262 -4.166871 -0.959101 44 1 0 0.112049 -4.426374 -0.781141 45 1 0 -1.417482 -4.155197 1.444574 46 1 0 0.154839 -3.334382 1.370616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788713 0.000000 3 C 2.763852 1.394762 0.000000 4 C 2.755676 1.391096 2.417189 0.000000 5 C 4.052719 2.404153 1.384608 2.785597 0.000000 6 C 4.048627 2.401708 2.781236 1.388438 2.409812 7 C 4.557988 2.769787 2.401916 2.404700 1.390562 8 O 1.535960 2.723929 4.008934 3.007492 5.127257 9 Si 2.997799 4.016015 5.260917 4.070649 6.294435 10 H 2.725579 3.397234 4.417362 3.643285 5.402711 11 C 1.810653 2.967107 3.484885 3.999412 4.755576 12 C 1.815358 2.997360 3.407721 4.147707 4.736797 13 C 4.443678 4.848160 6.108573 4.372257 6.832802 14 C 5.587237 6.035488 7.349932 5.418970 8.030618 15 C 4.839714 4.823369 5.913892 4.243237 6.433376 16 C 6.775120 6.985991 8.246478 6.196300 8.759702 17 C 6.168949 5.960151 6.985561 5.186927 7.308837 18 C 7.027850 6.957684 8.090172 6.100068 8.440724 19 H 5.721970 6.400420 7.762213 5.873608 8.543883 20 H 4.348726 4.190683 5.131983 3.784920 5.643781 21 H 7.672524 7.937330 9.227435 7.112675 9.736826 22 H 6.694702 6.265583 7.129164 5.481437 7.290945 23 H 8.064378 7.889987 8.974528 6.960273 9.218380 24 H 2.362398 3.761397 4.383199 4.711029 5.683357 25 H 2.439143 3.002575 3.151966 4.119086 4.335424 26 C 2.638125 4.061782 4.386944 5.237316 5.733774 27 C 2.661739 3.840403 3.914709 5.147109 5.255514 28 H 5.640351 3.852235 3.381314 3.384700 2.144814 29 H 2.906862 2.159099 1.084873 3.402558 2.140262 30 H 2.882314 2.147371 3.397009 1.082961 3.868535 31 H 3.620154 4.861796 4.991527 6.062760 6.265983 32 H 2.974283 4.643444 5.196893 5.680330 6.565609 33 H 3.076182 3.779879 3.467079 5.163605 4.701955 34 H 2.393873 2.899382 3.028724 3.992077 4.172437 35 H 2.416088 3.537018 4.250991 4.279933 5.418597 36 H 4.904267 3.385763 2.140634 3.867597 1.082005 37 H 4.897323 3.382119 3.863297 2.141913 3.390885 38 H 3.617678 4.851448 4.891045 6.137280 6.198688 39 O 3.665715 5.063819 6.115358 5.462497 7.301627 40 O 3.939403 5.102734 6.431151 5.024662 7.471250 41 C 4.539587 6.088657 7.191630 6.452306 8.418962 42 C 4.296475 5.782359 7.007349 5.977630 8.185064 43 H 5.507082 6.955634 8.089019 7.198182 9.266601 44 H 4.824547 6.504521 7.483263 7.057333 8.783048 45 H 5.326732 6.775892 8.025974 6.879869 9.179155 46 H 3.818740 5.411524 6.559047 5.765846 7.787335 6 7 8 9 10 6 C 0.000000 7 C 1.387202 0.000000 8 O 4.393150 5.279592 0.000000 9 Si 5.345414 6.328325 1.818887 0.000000 10 H 4.795044 5.560504 2.318229 1.534124 0.000000 11 C 5.144432 5.453252 2.752400 4.389906 4.421163 12 C 5.294637 5.534525 2.841152 3.498766 2.758288 13 C 5.344856 6.503850 3.265462 1.911690 2.476114 14 C 6.319418 7.578229 4.229598 2.926900 3.823797 15 C 4.948647 6.011885 4.005119 2.868241 2.651265 16 C 6.872822 8.144676 5.491275 4.221260 4.875441 17 C 5.622091 6.695277 5.318953 4.184912 4.022143 18 C 6.565855 7.750725 5.951483 4.727124 4.959235 19 H 6.881334 8.156114 4.244316 3.043364 4.267190 20 H 4.460205 5.350799 3.847608 2.948908 2.159892 21 H 7.770530 9.077867 6.311594 5.070981 5.871553 22 H 5.696895 6.632006 6.038989 5.014393 4.572516 23 H 7.279879 8.438507 7.012840 5.809650 5.992702 24 H 5.941635 6.350569 2.806396 2.945109 2.381486 25 H 5.081940 5.170457 3.492481 3.932617 2.794775 26 C 6.407543 6.614062 3.547648 4.783277 4.732408 27 C 6.227105 6.270821 3.844778 4.776031 4.259240 28 H 2.142926 1.082450 6.327550 7.319331 6.532458 29 H 3.866094 3.383774 4.364595 5.618331 4.730225 30 H 2.151207 3.389246 2.547946 3.427626 3.350125 31 H 7.147614 7.232403 4.557112 5.849180 5.817115 32 H 6.955455 7.331733 3.431235 4.403347 4.613369 33 H 6.059843 5.868363 4.482560 5.562300 4.884048 34 H 4.914758 4.986204 3.559502 5.257811 5.106595 35 H 5.442175 5.923557 2.791626 4.477814 4.849502 36 H 3.390216 2.148993 6.097713 7.263462 6.288817 37 H 1.082064 2.146142 4.974471 5.753938 5.340923 38 H 7.221944 7.247077 4.627944 5.274035 4.746596 39 O 6.768886 7.583175 2.882819 1.696567 2.288066 40 O 6.307599 7.416176 2.465021 1.727844 3.258634 41 C 7.801841 8.684763 3.585220 2.615312 3.624536 42 C 7.328230 8.322081 3.069615 2.580794 3.960490 43 H 8.505618 9.449915 4.458629 3.170849 4.180319 44 H 8.427253 9.198961 4.139689 3.482770 4.274875 45 H 8.201657 9.254085 4.055147 3.535042 4.976331 46 H 7.136536 8.034550 2.814787 2.988807 4.197563 11 12 13 14 15 11 C 0.000000 12 C 2.710717 0.000000 13 C 5.994380 5.088743 0.000000 14 C 6.973862 6.343762 1.401059 0.000000 15 C 6.564693 5.339749 1.396974 2.385960 0.000000 16 C 8.235686 7.523406 2.434762 1.388816 2.763115 17 C 7.888771 6.696629 2.437658 2.770674 1.390426 18 C 8.643744 7.679318 2.819901 2.408102 2.403436 19 H 6.893659 6.531251 2.141391 1.081882 3.367034 20 H 6.144992 4.663394 2.143478 3.372715 1.085331 21 H 9.036953 8.470094 3.412072 2.146563 3.846784 22 H 8.462802 7.122076 3.413993 3.854137 2.149604 23 H 9.689035 8.712748 3.903190 3.390948 3.387725 24 H 3.311584 1.093072 4.635073 5.821001 5.028382 25 H 3.563562 1.088400 5.238690 6.586006 5.202405 26 C 1.535477 2.464291 6.594191 7.604171 7.194476 27 C 2.455334 1.537112 6.497831 7.679701 6.847126 28 H 6.487041 6.577656 7.336649 8.355712 6.735019 29 H 3.285560 3.070047 6.705102 7.984986 6.578624 30 H 4.190932 4.391955 3.543479 4.457990 3.616545 31 H 2.178809 3.437960 7.661628 8.639488 8.271780 32 H 2.164745 2.761251 6.291136 7.186714 7.053449 33 H 2.756977 2.173586 7.162988 8.399768 7.365856 34 H 1.092285 3.253003 6.726997 7.751140 7.149420 35 H 1.089061 3.598531 6.021199 6.820206 6.760248 36 H 5.422126 5.353867 7.846557 9.072285 7.391428 37 H 6.019184 6.213219 5.417238 6.216089 4.958410 38 H 3.429002 2.174449 7.031318 8.193866 7.391769 39 O 4.731320 3.408268 3.240376 4.048648 4.104818 40 O 4.819945 4.723480 2.638289 2.842724 3.975191 41 C 5.214604 4.436336 4.006312 4.409451 5.117788 42 C 4.777368 4.778366 3.885076 4.081332 5.179554 43 H 6.289145 5.369621 4.110857 4.262839 5.218633 44 H 5.210085 4.454828 5.032232 5.499786 6.074425 45 H 5.667456 5.855489 4.529390 4.401384 5.892124 46 H 3.929967 4.389687 4.545034 4.903997 5.761593 16 17 18 19 20 16 C 0.000000 17 C 2.399364 0.000000 18 C 1.389807 1.387700 0.000000 19 H 2.143347 3.852548 3.386922 0.000000 20 H 3.848294 2.140168 3.381537 4.267433 0.000000 21 H 1.083700 3.382174 2.146178 2.468582 4.931933 22 H 3.383500 1.083483 2.146000 4.936012 2.463064 23 H 2.149910 2.147951 1.083310 4.282579 4.277265 24 H 7.034872 6.395755 7.284822 5.946001 4.473997 25 H 7.640831 6.482526 7.600409 6.936551 4.359436 26 C 8.921240 8.573703 9.355595 7.477327 6.721883 27 C 8.920333 8.212696 9.159303 7.738790 6.192492 28 H 8.796083 7.256088 8.295782 8.982616 6.094463 29 H 8.963501 7.727383 8.853613 8.339119 5.749383 30 H 5.259805 4.557769 5.306766 4.867375 3.416476 31 H 9.965422 9.647124 10.422571 8.465309 7.789463 32 H 8.546321 8.436068 9.104748 6.945481 6.703848 33 H 9.586804 8.691180 9.720189 8.534077 6.617196 34 H 8.948712 8.427183 9.254073 7.746334 6.643964 35 H 8.097876 8.044852 8.647028 6.602843 6.503911 36 H 9.787031 8.238358 9.413721 9.598503 6.543867 37 H 6.583132 5.393783 6.212469 6.820863 4.643262 38 H 9.439724 8.752518 9.691774 8.226251 6.736244 39 O 5.311831 5.362667 5.870301 3.970645 4.073351 40 O 4.219514 5.059213 5.159889 2.328938 4.391682 41 C 5.700184 6.274502 6.521248 3.983184 5.285758 42 C 5.434164 6.309306 6.417249 3.436398 5.481214 43 H 5.419136 6.212177 6.296222 3.794887 5.530333 44 H 6.789719 7.272915 7.583228 5.061253 6.124691 45 H 5.658445 6.892159 6.794298 3.546262 6.329398 46 H 6.280410 6.976828 7.200155 4.315789 5.920842 21 22 23 24 25 21 H 0.000000 22 H 4.280061 0.000000 23 H 2.475249 2.475865 0.000000 24 H 7.943116 6.909597 8.331932 0.000000 25 H 8.648534 6.750830 8.581818 1.764496 0.000000 26 C 9.727062 9.148872 10.425582 2.882080 3.425482 27 C 9.823732 8.649810 10.204781 2.185160 2.224046 28 H 9.704393 7.072606 8.882513 7.398571 6.151131 29 H 9.952575 7.885817 9.772620 4.142623 2.817876 30 H 6.130319 5.024273 6.199551 4.730241 4.514265 31 H 10.748548 10.213589 11.491803 3.894155 4.305229 32 H 9.288316 9.103314 10.186819 2.751260 3.824700 33 H 10.526042 9.029419 10.738488 3.068448 2.462821 34 H 9.777173 8.907940 10.267942 4.071927 3.883299 35 H 8.804127 8.712859 9.686966 3.999288 4.505443 36 H 10.776932 8.141245 10.164326 6.357539 4.867471 37 H 7.411540 5.429149 6.815682 6.763566 6.015480 38 H 10.330581 9.184943 10.735153 2.431377 2.706878 39 O 6.064254 6.141662 6.918703 2.445650 3.952424 40 O 4.766239 6.048653 6.197266 4.141402 5.389577 41 C 6.248949 7.161865 7.542848 3.484481 5.154794 42 C 5.890132 7.279610 7.444419 4.069134 5.609248 43 H 5.855123 7.121928 7.250093 4.369926 5.981299 44 H 7.333427 8.116059 8.605736 3.490123 5.248935 45 H 5.920809 7.914809 7.760649 5.133706 6.699643 46 H 6.782248 7.900853 8.249155 3.839140 5.344082 26 27 28 29 30 26 C 0.000000 27 C 1.530874 0.000000 28 H 7.652394 7.286823 0.000000 29 H 3.869958 3.224823 4.274623 0.000000 30 H 5.424827 5.492205 4.283017 4.295764 0.000000 31 H 1.088948 2.188558 8.226391 4.352996 6.316263 32 H 1.093012 2.159286 8.396492 4.787640 5.670958 33 H 2.157163 1.092897 6.817786 2.568603 5.705253 34 H 2.176513 2.828055 5.954306 2.749118 4.417630 35 H 2.223788 3.429262 6.933352 4.220837 4.263030 36 H 6.261535 5.680067 2.472375 2.461117 4.950533 37 H 7.330446 7.217111 2.470985 4.948152 2.474667 38 H 2.186353 1.089092 8.247433 4.139166 6.439215 39 O 4.568512 4.459359 8.610224 6.193326 4.982326 40 O 5.260185 5.700690 8.395863 6.799484 4.183733 41 C 4.953622 5.185279 9.725770 7.239678 5.862182 42 C 4.870891 5.464478 9.350248 7.181839 5.263150 43 H 6.039738 6.196858 10.462918 8.185455 6.532390 44 H 4.647082 4.911022 10.263164 7.376078 6.577762 45 H 5.755652 6.462463 10.263160 8.221166 6.090901 46 H 4.005861 4.825937 9.083203 6.648806 5.168872 31 32 33 34 35 31 H 0.000000 32 H 1.762484 0.000000 33 H 2.473980 3.056002 0.000000 34 H 2.451051 3.064158 2.691352 0.000000 35 H 2.687088 2.472678 3.817399 1.769818 0.000000 36 H 6.667751 7.178710 4.954200 4.711167 6.153714 37 H 8.091164 7.803048 7.107454 5.846089 6.189334 38 H 2.602496 2.476687 1.759964 3.848166 4.309837 39 O 5.579898 3.939122 5.428205 5.713007 4.918446 40 O 6.209477 4.657013 6.567780 5.782636 4.515919 41 C 5.840529 4.084100 6.232366 6.282124 5.162538 42 C 5.714766 4.041459 6.444604 5.838417 4.432010 43 H 6.922050 5.163860 7.240124 7.349926 6.216423 44 H 5.413980 3.674443 5.998581 6.280925 5.207151 45 H 6.509009 4.865513 7.451510 6.720428 5.185401 46 H 4.765902 3.166215 5.779787 4.997332 3.499034 36 37 38 39 40 36 H 0.000000 37 H 4.284581 0.000000 38 H 6.551565 8.205227 0.000000 39 O 8.162105 7.299268 4.612417 0.000000 40 O 8.478709 6.585337 6.183597 2.424883 0.000000 41 C 9.297030 8.283682 5.251701 1.412954 2.322375 42 C 9.129118 7.725866 5.774041 2.343615 1.397483 43 H 10.163118 8.900860 6.199992 2.060090 2.767920 44 H 9.589653 9.003021 4.795816 2.059395 3.266600 45 H 10.139270 8.519184 6.729335 3.284682 2.055811 46 H 8.688721 7.629279 5.192879 2.794352 2.064620 41 42 43 44 45 41 C 0.000000 42 C 1.526558 0.000000 43 H 1.095839 2.167482 0.000000 44 H 1.092988 2.192445 1.776402 0.000000 45 H 2.186683 1.093314 2.413639 2.714186 0.000000 46 H 2.167530 1.100882 3.054286 2.413366 1.775218 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880784 0.1893003 0.1270255 Leave Link 202 at Tue Mar 13 17:07:58 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2338.8617928874 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036024865 Hartrees. Nuclear repulsion after empirical dispersion term = 2338.8581904009 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3702 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 = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.65% GePol: Cavity surface area = 401.416 Ang**2 GePol: Cavity volume = 506.174 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084652911 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2338.8497251098 Hartrees. Leave Link 301 at Tue Mar 13 17:07:58 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= 61075 NPrTT= 188181 LenC2= 52213 LenP2D= 111536. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.83D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 17:08:02 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 17:08:02 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000059 0.000064 0.000178 Rot= 1.000000 -0.000038 0.000011 -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= -1555.75254546466 Leave Link 401 at Tue Mar 13 17:08:12 2018, MaxMem= 3087007744 cpu: 117.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 9.69D-15 for 2572 1823. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3444. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-10 for 3303 3292. Iteration 2 A*A^-1 deviation from unit magnitude is 9.44D-15 for 245. Iteration 2 A*A^-1 deviation from orthogonality is 1.30D-14 for 1911 160. Iteration 2 A^-1*A deviation from unit magnitude is 2.11D-15 for 1987. Iteration 2 A^-1*A deviation from orthogonality is 8.25D-16 for 2587 2585. E= -1556.37355671298 DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37355671298 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-05 BMatP= 5.95D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=9.84D-04 OVMax= 1.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1556.37363755834 Delta-E= -0.000080845360 Rises=F Damp=F DIIS: error= 7.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37363755834 IErMin= 2 ErrMin= 7.47D-05 ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 5.95D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=1.35D-04 DE=-8.08D-05 OVMax= 5.13D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.15D+00 E= -1556.37364229809 Delta-E= -0.000004739744 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37364229809 IErMin= 3 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.121D+00 0.905D+00 Coeff: -0.257D-01 0.121D+00 0.905D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=6.79D-05 DE=-4.74D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.78D-07 CP: 1.00D+00 1.17D+00 1.09D+00 E= -1556.37364247934 Delta-E= -0.000000181257 Rises=F Damp=F DIIS: error= 9.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37364247934 IErMin= 4 ErrMin= 9.85D-06 ErrMax= 9.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-02-0.122D+00 0.537D+00 0.581D+00 Coeff: 0.376D-02-0.122D+00 0.537D+00 0.581D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=3.91D-05 DE=-1.81D-07 OVMax= 5.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.56D-01 E= -1556.37364261143 Delta-E= -0.000000132088 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37364261143 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.405D-01 0.831D-01 0.149D+00 0.806D+00 Coeff: 0.258D-02-0.405D-01 0.831D-01 0.149D+00 0.806D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=4.82D-06 DE=-1.32D-07 OVMax= 1.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.90D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.91D-01 1.01D+00 E= -1556.37364261424 Delta-E= -0.000000002806 Rises=F Damp=F DIIS: error= 5.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37364261424 IErMin= 6 ErrMin= 5.09D-07 ErrMax= 5.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-03-0.296D-02-0.186D-01-0.499D-03 0.263D+00 0.758D+00 Coeff: 0.545D-03-0.296D-02-0.186D-01-0.499D-03 0.263D+00 0.758D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.61D-06 DE=-2.81D-09 OVMax= 5.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.18D+00 1.23D+00 7.01D-01 1.08D+00 CP: 9.41D-01 E= -1556.37364261449 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37364261449 IErMin= 7 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.467D-02-0.220D-01-0.222D-01 0.141D-01 0.369D+00 Coeff-Com: 0.657D+00 Coeff: -0.110D-03 0.467D-02-0.220D-01-0.222D-01 0.141D-01 0.369D+00 Coeff: 0.657D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.04D-06 DE=-2.56D-10 OVMax= 2.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.64D-09 CP: 1.00D+00 1.18D+00 1.23D+00 7.00D-01 1.09D+00 CP: 1.05D+00 8.31D-01 E= -1556.37364261450 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37364261450 IErMin= 8 ErrMin= 5.31D-08 ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-12 BMatP= 6.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-04 0.217D-02-0.825D-02-0.932D-02-0.784D-02 0.112D+00 Coeff-Com: 0.278D+00 0.633D+00 Coeff: -0.768D-04 0.217D-02-0.825D-02-0.932D-02-0.784D-02 0.112D+00 Coeff: 0.278D+00 0.633D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.76D-07 DE=-1.05D-11 OVMax= 5.61D-07 Error on total polarization charges = 0.01677 SCF Done: E(RM062X) = -1556.37364261 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0037 KE= 1.550698036804D+03 PE=-8.335874972951D+03 EE= 2.889953568422D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.31 (included in total energy above) Leave Link 502 at Tue Mar 13 17:27:48 2018, MaxMem= 3087007744 cpu: 14040.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 17:27:48 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.50557196D+02 Leave Link 801 at Tue Mar 13 17:27:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 17:27:48 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 Tue Mar 13 17:27:48 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 17:27:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 17:27:49 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= 61075 NPrTT= 188181 LenC2= 52213 LenP2D= 111536. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Tue Mar 13 17:28:15 2018, MaxMem= 3087007744 cpu: 310.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 17:28:15 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 Tue Mar 13 17:34:03 2018, MaxMem= 3087007744 cpu: 4174.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20584632D+00 1.46346958D+00 6.23430798D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000078857 -0.000032221 0.000037606 2 6 -0.000098242 -0.000007233 -0.000049937 3 6 -0.000076023 0.000002920 -0.000006540 4 6 -0.000128111 -0.000019318 -0.000150355 5 6 -0.000121678 0.000005837 -0.000045332 6 6 -0.000174210 -0.000015117 -0.000191614 7 6 -0.000150994 -0.000006205 -0.000146615 8 8 -0.000045073 -0.000065472 -0.000057858 9 14 0.000053381 -0.000157126 -0.000203422 10 1 0.000001689 -0.000004281 -0.000006176 11 6 -0.000080729 0.000059336 0.000120056 12 6 0.000082457 -0.000057356 0.000079869 13 6 0.000042155 0.000000324 0.000021918 14 6 0.000084031 0.000106075 0.000109741 15 6 0.000068113 0.000038053 0.000033288 16 6 0.000121805 0.000187853 0.000251949 17 6 0.000104639 0.000116348 0.000170196 18 6 0.000142038 0.000227938 0.000258362 19 1 0.000007129 0.000005170 0.000009413 20 1 -0.000007767 -0.000005781 0.000001026 21 1 0.000026341 0.000027074 0.000022532 22 1 0.000009046 0.000013059 0.000013723 23 1 0.000024313 0.000022300 0.000030228 24 1 0.000008771 -0.000005673 0.000005200 25 1 0.000011916 -0.000009565 0.000008072 26 6 -0.000017252 0.000031487 0.000212380 27 6 0.000056527 -0.000042891 0.000186986 28 1 -0.000013741 -0.000003306 -0.000015818 29 1 -0.000011193 0.000005538 0.000010415 30 1 -0.000011985 -0.000002538 -0.000017616 31 1 -0.000008506 0.000007574 0.000021084 32 1 -0.000001205 0.000001917 0.000019071 33 1 0.000006160 -0.000002978 0.000015475 34 1 -0.000008067 0.000006725 0.000008814 35 1 -0.000009856 0.000010045 0.000005132 36 1 -0.000009526 0.000001915 -0.000000499 37 1 -0.000009742 -0.000006636 -0.000026154 38 1 0.000005909 -0.000000884 0.000025487 39 8 0.000074071 -0.000049667 -0.000164942 40 8 0.000008168 -0.000168479 -0.000192364 41 6 0.000073254 -0.000064599 -0.000172763 42 6 0.000029111 -0.000118605 -0.000168107 43 1 0.000007027 -0.000006160 -0.000017856 44 1 0.000009329 -0.000004190 -0.000014855 45 1 0.000003147 -0.000011300 -0.000018018 46 1 0.000002230 -0.000009904 -0.000011183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258362 RMS 0.000082550 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 17:34:03 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 53 Step number 1 out of a maximum of 500 Point Number: 53 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.765483 -0.032174 0.329452 2 6 1.740122 1.753527 0.430058 3 6 2.852140 2.490575 0.023194 4 6 0.620647 2.397026 0.947583 5 6 2.843228 3.870091 0.141500 6 6 0.619281 3.780472 1.065200 7 6 1.727584 4.513192 0.666306 8 8 0.404948 -0.597107 0.764157 9 14 -0.941323 -1.137072 -0.333268 10 1 -0.331589 -0.220064 -1.401376 11 6 3.090939 -0.722178 1.351961 12 6 2.392633 -0.630367 -1.265657 13 6 -2.609254 -0.207999 -0.430174 14 6 -3.783763 -0.665570 0.181483 15 6 -2.713253 0.932199 -1.230591 16 6 -5.000995 -0.025651 -0.012575 17 6 -3.923066 1.590614 -1.420660 18 6 -5.074323 1.105864 -0.816230 19 1 -3.732058 -1.544345 0.810409 20 1 -1.824228 1.306517 -1.728047 21 1 -5.896599 -0.409968 0.461345 22 1 -3.969760 2.473368 -2.047159 23 1 -6.023201 1.605346 -0.970207 24 1 1.713094 -1.428567 -1.575349 25 1 2.367364 0.146531 -2.027500 26 6 3.732648 -1.785899 0.449522 27 6 3.793805 -1.181003 -0.955445 28 1 1.723630 5.591508 0.760735 29 1 3.724312 1.992561 -0.386985 30 1 -0.241031 1.818032 1.255935 31 1 4.716862 -2.070787 0.818262 32 1 3.109129 -2.683517 0.436024 33 1 4.531189 -0.374542 -0.973066 34 1 3.804426 0.073003 1.579363 35 1 2.687754 -1.102104 2.289592 36 1 3.704084 4.444402 -0.174458 37 1 -0.249694 4.283535 1.468528 38 1 4.091986 -1.914474 -1.703262 39 8 -0.458245 -2.497733 -1.224099 40 8 -1.490658 -2.162535 0.944270 41 6 -0.705881 -3.730155 -0.578925 42 6 -0.840715 -3.399065 0.905184 43 1 -1.636262 -4.166871 -0.959101 44 1 0.112049 -4.426374 -0.781141 45 1 -1.417482 -4.155197 1.444574 46 1 0.154839 -3.334382 1.370616 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 14.18197 # 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 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 13 17:34:03 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 1.764209 -0.032733 0.330092 2 6 0 1.736380 1.753072 0.427824 3 6 0 2.848835 2.490578 0.022965 4 6 0 0.614897 2.396237 0.941388 5 6 0 2.838396 3.870235 0.139413 6 6 0 0.611991 3.779851 1.057120 7 6 0 1.720756 4.513027 0.660334 8 8 0 0.403574 -0.599266 0.762440 9 14 0 -0.940303 -1.139774 -0.336847 10 1 0 -0.330215 -0.222311 -1.404538 11 6 0 3.087789 -0.719492 1.357097 12 6 0 2.395883 -0.632818 -1.262466 13 6 0 -2.606685 -0.207516 -0.429550 14 6 0 -3.780316 -0.661523 0.186453 15 6 0 -2.710065 0.933428 -1.228999 16 6 0 -4.996132 -0.017366 -0.002355 17 6 0 -3.918442 1.595936 -1.413996 18 6 0 -5.068871 1.114815 -0.805133 19 1 0 -3.729066 -1.540756 0.814763 20 1 0 -1.821723 1.305187 -1.729574 21 1 0 -5.891093 -0.398828 0.475069 22 1 0 -3.964667 2.479138 -2.039898 23 1 0 -6.016659 1.617611 -0.954991 24 1 0 1.717266 -1.431446 -1.573111 25 1 0 2.372585 0.143168 -2.025303 26 6 0 3.732029 -1.784818 0.458343 27 6 0 3.796378 -1.182680 -0.947678 28 1 0 1.715597 5.591462 0.753348 29 1 0 3.722530 1.992795 -0.384239 30 1 0 -0.247145 1.816881 1.248092 31 1 0 4.715474 -2.068595 0.829972 32 1 0 3.108920 -2.682721 0.445166 33 1 0 4.533628 -0.376099 -0.965063 34 1 0 3.800344 0.076586 1.584273 35 1 0 2.682723 -1.097597 2.294648 36 1 0 3.699607 4.444885 -0.174957 37 1 0 -0.258539 4.282689 1.457367 38 1 0 4.096553 -1.917556 -1.693313 39 8 0 -0.455981 -2.499142 -1.229285 40 8 0 -1.490338 -2.167908 0.938324 41 6 0 -0.702987 -3.732769 -0.586243 42 6 0 -0.839580 -3.403933 0.898183 43 1 0 -1.632545 -4.169872 -0.967972 44 1 0 0.115856 -4.427862 -0.788672 45 1 0 -1.416378 -4.161202 1.435935 46 1 0 0.155445 -3.339249 1.364752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788694 0.000000 3 C 2.763664 1.394770 0.000000 4 C 2.755810 1.391090 2.417205 0.000000 5 C 4.052579 2.404163 1.384602 2.785638 0.000000 6 C 4.048699 2.401686 2.781218 1.388449 2.409820 7 C 4.557947 2.769775 2.401895 2.404728 1.390560 8 O 1.535973 2.724305 4.009148 3.008275 5.127667 9 Si 2.997454 4.014712 5.259895 4.068895 6.293297 10 H 2.726076 3.395659 4.416321 3.640521 5.401186 11 C 1.810592 2.967058 3.484474 3.999471 4.755055 12 C 1.815311 2.997415 3.407800 4.147777 4.736937 13 C 4.439855 4.841612 6.103047 4.363208 6.826469 14 C 5.581914 6.026812 7.342215 5.407192 8.021620 15 C 4.835634 4.815366 5.907072 4.231520 6.425170 16 C 6.768527 6.974684 8.236136 6.180597 8.747192 17 C 6.163353 5.949286 6.975764 5.171023 7.296600 18 C 7.021153 6.945430 8.078896 6.082566 8.426707 19 H 5.717089 6.392975 7.755474 5.863954 8.536186 20 H 4.346396 4.185100 5.127442 3.776446 5.638200 21 H 7.665421 7.925355 9.216258 7.096319 9.723247 22 H 6.689272 6.254499 7.118943 5.465102 7.277789 23 H 8.057107 7.876556 8.961889 6.941185 9.202393 24 H 2.362369 3.761019 4.382942 4.710528 5.683089 25 H 2.439047 3.002396 3.151595 4.119107 4.335206 26 C 2.637910 4.062046 4.387322 5.237467 5.734102 27 C 2.661726 3.841125 3.915713 5.147721 5.256563 28 H 5.640308 3.852224 3.381297 3.384725 2.144811 29 H 2.906554 2.159098 1.084871 3.402563 2.140254 30 H 2.882593 2.147390 3.397043 1.082976 3.868591 31 H 3.620025 4.862291 4.992160 6.063156 6.266578 32 H 2.973875 4.643321 5.197011 5.679982 6.565661 33 H 3.076526 3.781283 3.468798 5.164964 4.703726 34 H 2.393903 2.899643 3.028269 3.992637 4.171899 35 H 2.416006 3.536511 4.250075 4.279496 5.417437 36 H 4.904070 3.385773 2.140631 3.867638 1.082006 37 H 4.897460 3.382103 3.863282 2.141921 3.390888 38 H 3.617534 4.852128 4.892244 6.137783 6.200030 39 O 3.666616 5.062982 6.114512 5.461075 7.300358 40 O 3.939669 5.103568 6.431780 5.026275 7.472306 41 C 4.540594 6.088785 7.191428 6.452534 8.418649 42 C 4.297376 5.783729 7.008258 5.979911 8.186377 43 H 5.508069 6.955514 8.088654 7.197947 9.266010 44 H 4.825543 6.504607 7.482830 7.057654 8.782482 45 H 5.327596 6.777522 8.027123 6.882634 9.180852 46 H 3.819907 5.413772 6.560612 5.769413 7.789502 6 7 8 9 10 6 C 0.000000 7 C 1.387208 0.000000 8 O 4.393966 5.280240 0.000000 9 Si 5.343732 6.326908 1.818403 0.000000 10 H 4.792161 5.558201 2.318693 1.534246 0.000000 11 C 5.144283 5.452844 2.751923 4.389944 4.422280 12 C 5.294751 5.534679 2.840892 3.499130 2.760491 13 C 5.335649 6.496007 3.261283 1.911682 2.476517 14 C 6.306840 7.567187 4.223811 2.927156 3.824573 15 C 4.936043 6.001273 4.001216 2.868128 2.651459 16 C 6.855099 8.128973 5.484555 4.221544 4.876361 17 C 5.603635 6.679283 5.313720 4.184934 4.022622 18 C 6.545426 7.732689 5.945000 4.727319 4.960046 19 H 6.871126 8.146944 4.238851 3.043713 4.267995 20 H 4.451134 5.343319 3.845650 2.948630 2.159512 21 H 7.751789 9.060954 6.304410 5.071344 5.872601 22 H 5.677074 6.614528 6.034170 5.014348 4.572828 23 H 7.256919 8.417856 7.005962 5.809877 5.993584 24 H 5.941159 6.350201 2.805906 2.945521 2.383821 25 H 5.081977 5.170416 3.492811 3.933452 2.797150 26 C 6.407707 6.614293 3.546353 4.783210 4.734298 27 C 6.227860 6.271761 3.843956 4.776097 4.261431 28 H 2.142932 1.082451 6.328238 7.317914 6.530066 29 H 3.866075 3.383755 4.364530 5.617584 4.729952 30 H 2.151240 3.389291 2.548934 3.425538 3.346886 31 H 7.148041 7.232901 4.555872 5.849102 5.819001 32 H 6.955140 7.331581 3.429336 4.403231 4.615482 33 H 6.061384 5.870070 4.482345 5.562533 4.886078 34 H 4.915044 4.986017 3.559527 5.257754 5.107235 35 H 5.441406 5.922454 2.791149 4.478043 4.850556 36 H 3.390230 2.149001 6.098033 7.262465 6.287611 37 H 1.082066 2.146142 4.975420 5.752140 5.337664 38 H 7.222707 7.248204 4.626738 5.273980 4.749055 39 O 6.767124 7.581514 2.883632 1.696731 2.287027 40 O 6.309495 7.417768 2.465456 1.727906 3.258870 41 C 7.801876 8.684563 3.586400 2.615749 3.623794 42 C 7.330694 8.324071 3.070833 2.581058 3.960391 43 H 8.505118 9.449272 4.459746 3.171594 4.179700 44 H 8.427316 9.198632 4.140879 3.482979 4.273749 45 H 8.204760 9.256641 4.056255 3.535312 4.976233 46 H 7.140353 8.037701 2.816354 2.988945 4.197635 11 12 13 14 15 11 C 0.000000 12 C 2.710785 0.000000 13 C 5.990097 5.089235 0.000000 14 C 6.967398 6.343944 1.401068 0.000000 15 C 6.560118 5.340875 1.396982 2.385961 0.000000 16 C 8.227446 7.523865 2.434771 1.388810 2.763108 17 C 7.882096 6.697836 2.437679 2.770674 1.390438 18 C 8.635452 7.680230 2.819926 2.408110 2.403442 19 H 6.887533 6.531021 2.141397 1.081874 3.367033 20 H 6.142489 4.665003 2.143477 3.372712 1.085325 21 H 9.027797 8.470404 3.412077 2.146552 3.846777 22 H 8.456237 7.123571 3.414007 3.854137 2.149605 23 H 9.679813 8.713773 3.903217 3.390955 3.387735 24 H 3.312300 1.093082 4.637056 5.823423 5.031133 25 H 3.563191 1.088401 5.240471 6.587684 5.204992 26 C 1.535488 2.464463 6.592081 7.600727 7.192813 27 C 2.455327 1.537149 6.497585 7.678812 6.847690 28 H 6.486568 6.577838 7.328677 8.344234 6.724095 29 H 3.285064 3.070036 6.700924 7.978960 6.573748 30 H 4.191283 4.391984 3.532718 4.444419 3.603116 31 H 2.178830 3.438060 7.659244 8.635533 8.269833 32 H 2.164794 2.761618 6.289667 7.184271 7.052656 33 H 2.756954 2.173547 7.162350 8.398162 7.365841 34 H 1.092284 3.252644 6.722070 7.743715 7.143816 35 H 1.089056 3.598800 6.015923 6.812160 6.754503 36 H 5.421467 5.354011 7.840852 9.063954 7.384120 37 H 6.019118 6.213345 5.407049 6.201884 4.944097 38 H 3.428988 2.174502 7.032406 8.194889 7.394170 39 O 4.734431 3.408430 3.242939 4.053685 4.106511 40 O 4.820013 4.722573 2.638266 2.842271 3.975337 41 C 5.217892 4.435084 4.009493 4.415832 5.120048 42 C 4.779232 4.776579 3.886209 4.083540 5.180378 43 H 6.292267 5.368958 4.115716 4.272485 5.222342 44 H 5.214281 4.452569 5.035129 5.506027 6.076442 45 H 5.669136 5.853563 4.530838 4.404221 5.893280 46 H 3.932153 4.387096 4.544957 4.903960 5.761464 16 17 18 19 20 16 C 0.000000 17 C 2.399352 0.000000 18 C 1.389812 1.387689 0.000000 19 H 2.143328 3.852540 3.386915 0.000000 20 H 3.848285 2.140176 3.381539 4.267434 0.000000 21 H 1.083698 3.382159 2.146178 2.468552 4.931925 22 H 3.383494 1.083483 2.145994 4.936005 2.463061 23 H 2.149916 2.147945 1.083311 4.282568 4.277274 24 H 7.038225 6.399341 7.288683 5.947808 4.476392 25 H 7.643041 6.485465 7.603169 6.937702 4.362334 26 C 8.917226 8.571165 9.352010 7.473590 6.721553 27 C 8.919631 8.213197 9.159228 7.737359 6.193860 28 H 8.779370 7.239061 8.276366 8.973107 6.086845 29 H 8.955537 7.720256 8.845154 8.333659 5.746432 30 H 5.242228 4.540259 5.287502 4.856467 3.406995 31 H 9.960703 9.644102 10.418305 8.461034 7.789007 32 H 8.543785 8.434881 9.102791 6.942532 6.704040 33 H 9.584979 8.690682 9.718868 8.532076 6.618284 34 H 8.938915 8.418890 9.243926 7.739506 6.640684 35 H 8.087517 8.036451 8.636587 6.595263 6.500597 36 H 9.775344 8.227175 9.400676 9.591279 6.539084 37 H 6.562473 5.371989 6.188185 6.809553 4.633104 38 H 9.441768 8.755729 9.694800 8.226344 6.738945 39 O 5.317663 5.365857 5.875317 3.976144 4.072893 40 O 4.219040 5.059211 5.159633 2.328195 4.392024 41 C 5.707560 6.278490 6.527475 3.990601 5.285809 42 C 5.436610 6.310646 6.419289 3.439116 5.481379 43 H 5.430418 6.218425 6.305773 3.806021 5.531012 44 H 6.797293 7.276863 7.589660 5.068512 6.124325 45 H 5.661686 6.893988 6.797017 3.549805 6.329783 46 H 6.280337 6.976679 7.200040 4.315842 5.920712 21 22 23 24 25 21 H 0.000000 22 H 4.280054 0.000000 23 H 2.475251 2.475868 0.000000 24 H 7.946601 6.913387 8.336211 0.000000 25 H 8.650664 6.754090 8.584810 1.764463 0.000000 26 C 9.722434 9.146675 10.421658 2.882872 3.425452 27 C 9.822715 8.650761 10.204772 2.185351 2.224036 28 H 9.686214 7.053663 8.859892 7.398219 6.151133 29 H 9.943843 7.878498 9.763111 4.142455 2.817192 30 H 6.112371 5.006938 6.179043 4.729665 4.514357 31 H 10.743060 10.210920 11.487075 3.894871 4.305070 32 H 9.285327 9.102525 10.184768 2.752423 3.825057 33 H 10.523749 9.029322 10.737017 3.068448 2.462490 34 H 9.766284 8.899566 10.256519 4.072156 3.882264 35 H 8.792580 8.704545 9.675317 4.000391 4.505293 36 H 10.764089 8.129161 10.149274 6.357341 4.867190 37 H 7.389667 5.405464 6.788082 6.763057 6.015600 38 H 10.332545 9.188814 10.738696 2.431411 2.707188 39 O 6.070962 6.144205 6.924163 2.445648 3.951738 40 O 4.765594 6.048731 6.196965 4.139856 5.389464 41 C 6.257635 7.165156 7.549679 3.482473 5.152953 42 C 5.893001 7.280729 7.446630 4.066382 5.607736 43 H 5.868421 7.127213 7.260550 4.368799 5.980077 44 H 7.342587 8.119291 8.612964 3.486885 5.245608 45 H 5.924676 7.916395 7.763620 5.130852 6.698060 46 H 6.782200 7.900670 8.249033 3.835367 5.341855 26 27 28 29 30 26 C 0.000000 27 C 1.530885 0.000000 28 H 7.652616 7.287807 0.000000 29 H 3.870452 3.225920 4.274609 0.000000 30 H 5.424921 5.492618 4.283058 4.295785 0.000000 31 H 1.088945 2.188521 8.226883 4.353750 6.316593 32 H 1.093009 2.159337 8.396334 4.787993 5.670475 33 H 2.157113 1.092892 6.819532 2.570388 5.706401 34 H 2.176513 2.827816 5.954029 2.748264 4.418576 35 H 2.223810 3.429307 6.932131 4.219971 4.263049 36 H 6.261894 5.681192 2.472385 2.461111 4.950588 37 H 7.330574 7.217815 2.470980 4.948134 2.474698 38 H 2.186349 1.089091 8.248663 4.140581 6.439378 39 O 4.571409 4.460374 8.608395 6.192864 4.980870 40 O 5.258351 5.698863 8.397621 6.799604 4.185693 41 C 4.955305 5.184388 9.725499 7.239344 5.862696 42 C 4.869765 5.461985 9.352381 7.182070 5.265959 43 H 6.041648 6.196526 10.462152 8.185111 6.532342 44 H 4.649456 4.909454 10.262741 7.375399 6.578526 45 H 5.754040 6.459569 10.265945 8.221501 6.094249 46 H 4.003721 4.822294 9.086555 6.649343 5.173139 31 32 33 34 35 31 H 0.000000 32 H 1.762453 0.000000 33 H 2.473815 3.055985 0.000000 34 H 2.451170 3.064214 2.691049 0.000000 35 H 2.687041 2.472822 3.817345 1.769863 0.000000 36 H 6.668380 7.178874 4.955981 4.710316 6.152407 37 H 8.091553 7.802645 7.108961 5.846532 6.188661 38 H 2.602468 2.476689 1.759963 3.847975 4.309882 39 O 5.582997 3.942843 5.428934 5.715487 4.922794 40 O 6.207552 4.654182 6.566706 5.783279 4.516594 41 C 5.842505 4.086202 6.231603 6.285087 5.167853 42 C 5.713704 4.039311 6.442890 5.840688 4.435755 43 H 6.924255 5.166243 7.239780 7.352730 6.221343 44 H 5.416885 3.677813 5.997050 6.284615 5.214052 45 H 6.507365 4.862700 7.449454 6.722725 5.188997 46 H 4.763866 3.162228 5.777264 5.000140 3.503833 36 37 38 39 40 36 H 0.000000 37 H 4.284590 0.000000 38 H 6.553138 8.205891 0.000000 39 O 8.160884 7.297282 4.612931 0.000000 40 O 8.479620 6.587634 6.180739 2.424488 0.000000 41 C 9.296560 8.283806 5.249399 1.412923 2.322287 42 C 9.130159 7.728807 5.769799 2.343484 1.397446 43 H 10.162419 8.900334 6.198517 2.060079 2.768040 44 H 9.588825 9.003253 4.792282 2.059393 3.266461 45 H 10.140661 8.522930 6.724474 3.284540 2.055799 46 H 8.690485 7.633734 5.187032 2.794396 2.064578 41 42 43 44 45 41 C 0.000000 42 C 1.526536 0.000000 43 H 1.095835 2.167485 0.000000 44 H 1.092994 2.192435 1.776404 0.000000 45 H 2.186706 1.093310 2.413622 2.714355 0.000000 46 H 2.167521 1.100884 3.054250 2.413272 1.775191 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2877250 0.1897449 0.1271063 Leave Link 202 at Tue Mar 13 17:34:04 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2339.1594508321 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036046638 Hartrees. Nuclear repulsion after empirical dispersion term = 2339.1558461683 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3698 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 = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.57% GePol: Cavity surface area = 401.446 Ang**2 GePol: Cavity volume = 506.249 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084621712 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2339.1473839971 Hartrees. Leave Link 301 at Tue Mar 13 17:34:04 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= 61075 NPrTT= 188181 LenC2= 52219 LenP2D= 111562. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.83D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 17:34:08 2018, MaxMem= 3087007744 cpu: 40.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 17:34:08 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000055 0.000065 0.000170 Rot= 1.000000 -0.000036 0.000008 -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= -1555.75259758176 Leave Link 401 at Tue Mar 13 17:34:18 2018, MaxMem= 3087007744 cpu: 118.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 7.96D-15 for 1644 1287. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3581. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-10 for 3267 3261. Iteration 2 A*A^-1 deviation from unit magnitude is 1.40D-14 for 136. Iteration 2 A*A^-1 deviation from orthogonality is 1.09D-14 for 2254 599. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 2326. Iteration 2 A^-1*A deviation from orthogonality is 8.14D-16 for 2520 875. E= -1556.37363399505 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37363399505 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-05 BMatP= 5.86D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=9.82D-04 OVMax= 1.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 E= -1556.37371363660 Delta-E= -0.000079641541 Rises=F Damp=F DIIS: error= 7.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37371363660 IErMin= 2 ErrMin= 7.40D-05 ErrMax= 7.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 5.86D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=1.36D-04 DE=-7.96D-05 OVMax= 5.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.15D+00 E= -1556.37371830071 Delta-E= -0.000004664113 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37371830071 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.113D+00 0.912D+00 Coeff: -0.249D-01 0.113D+00 0.912D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.29D-07 MaxDP=6.47D-05 DE=-4.66D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.62D-07 CP: 1.00D+00 1.17D+00 1.09D+00 E= -1556.37371847786 Delta-E= -0.000000177147 Rises=F Damp=F DIIS: error= 9.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37371847786 IErMin= 4 ErrMin= 9.41D-06 ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-02-0.121D+00 0.539D+00 0.578D+00 Coeff: 0.373D-02-0.121D+00 0.539D+00 0.578D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=3.77D-05 DE=-1.77D-07 OVMax= 5.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.18D+00 1.21D+00 6.53D-01 E= -1556.37371860499 Delta-E= -0.000000127131 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37371860499 IErMin= 5 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.408D-01 0.850D-01 0.152D+00 0.802D+00 Coeff: 0.259D-02-0.408D-01 0.850D-01 0.152D+00 0.802D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=4.87D-06 DE=-1.27D-07 OVMax= 1.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.88D-01 1.01D+00 E= -1556.37371860782 Delta-E= -0.000000002831 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37371860782 IErMin= 6 ErrMin= 5.12D-07 ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-03-0.298D-02-0.187D-01 0.322D-04 0.261D+00 0.760D+00 Coeff: 0.546D-03-0.298D-02-0.187D-01 0.322D-04 0.261D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.65D-06 DE=-2.83D-09 OVMax= 4.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.98D-01 1.08D+00 CP: 9.42D-01 E= -1556.37371860825 Delta-E= -0.000000000430 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37371860825 IErMin= 7 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.465D-02-0.221D-01-0.221D-01 0.140D-01 0.366D+00 Coeff-Com: 0.659D+00 Coeff: -0.109D-03 0.465D-02-0.221D-01-0.221D-01 0.140D-01 0.366D+00 Coeff: 0.659D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.12D-06 DE=-4.30D-10 OVMax= 2.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.70D-09 CP: 1.00D+00 1.18D+00 1.23D+00 6.97D-01 1.09D+00 CP: 1.05D+00 8.29D-01 E= -1556.37371860831 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37371860831 IErMin= 8 ErrMin= 5.17D-08 ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-12 BMatP= 6.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-04 0.219D-02-0.839D-02-0.940D-02-0.782D-02 0.112D+00 Coeff-Com: 0.282D+00 0.629D+00 Coeff: -0.773D-04 0.219D-02-0.839D-02-0.940D-02-0.782D-02 0.112D+00 Coeff: 0.282D+00 0.629D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=1.94D-07 DE=-6.37D-11 OVMax= 5.56D-07 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.37371861 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0037 KE= 1.550697923919D+03 PE=-8.336469124441D+03 EE= 2.890250097916D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.31 (included in total energy above) Leave Link 502 at Tue Mar 13 17:53:57 2018, MaxMem= 3087007744 cpu: 14072.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 17:53:57 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.49953427D+02 Leave Link 801 at Tue Mar 13 17:53:57 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 17:53:57 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 Tue Mar 13 17:53:58 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 17:53:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 17:53:58 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= 61075 NPrTT= 188181 LenC2= 52219 LenP2D= 111562. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Tue Mar 13 17:54:24 2018, MaxMem= 3087007744 cpu: 313.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 17:54:24 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 Tue Mar 13 18:00:12 2018, MaxMem= 3087007744 cpu: 4169.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20386259D+00 1.46661214D+00 6.29920046D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000069858 -0.000037450 0.000040942 2 6 -0.000098138 -0.000009096 -0.000048607 3 6 -0.000076917 0.000002464 -0.000006705 4 6 -0.000127155 -0.000024033 -0.000149858 5 6 -0.000125851 0.000005544 -0.000046325 6 6 -0.000176320 -0.000019668 -0.000191410 7 6 -0.000154363 -0.000009210 -0.000148097 8 8 -0.000037709 -0.000071488 -0.000050587 9 14 0.000055986 -0.000145937 -0.000189433 10 1 0.000002243 -0.000003764 -0.000005443 11 6 -0.000072965 0.000059330 0.000116315 12 6 0.000081503 -0.000058534 0.000079336 13 6 0.000043154 0.000003278 0.000023707 14 6 0.000083212 0.000105982 0.000108273 15 6 0.000068663 0.000038541 0.000033700 16 6 0.000121968 0.000185748 0.000247737 17 6 0.000103457 0.000114113 0.000164611 18 6 0.000141256 0.000222464 0.000251318 19 1 0.000006788 0.000004971 0.000008949 20 1 -0.000006840 -0.000005340 0.000001011 21 1 0.000026022 0.000026638 0.000022054 22 1 0.000008874 0.000012640 0.000013125 23 1 0.000023734 0.000021786 0.000029301 24 1 0.000008630 -0.000005721 0.000005348 25 1 0.000011604 -0.000009484 0.000007730 26 6 -0.000012036 0.000032176 0.000207642 27 6 0.000056966 -0.000042816 0.000181628 28 1 -0.000014098 -0.000003917 -0.000016069 29 1 -0.000012063 0.000006084 0.000010890 30 1 -0.000011121 -0.000002585 -0.000017496 31 1 -0.000007682 0.000007662 0.000020482 32 1 -0.000000460 0.000002070 0.000018927 33 1 0.000006282 -0.000002950 0.000014745 34 1 -0.000007490 0.000006577 0.000008242 35 1 -0.000009093 0.000009949 0.000005309 36 1 -0.000010277 0.000001927 -0.000000544 37 1 -0.000009130 -0.000007648 -0.000026545 38 1 0.000005754 -0.000000769 0.000024956 39 8 0.000067716 -0.000042068 -0.000162281 40 8 0.000008865 -0.000161405 -0.000184422 41 6 0.000064221 -0.000059065 -0.000172626 42 6 0.000023851 -0.000116092 -0.000167421 43 1 0.000005770 -0.000005432 -0.000017839 44 1 0.000008729 -0.000004327 -0.000015269 45 1 0.000002449 -0.000011027 -0.000018090 46 1 0.000001871 -0.000010118 -0.000011211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251318 RMS 0.000080958 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 18:00:12 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 Pt 54 Step number 1 out of a maximum of 500 Point Number: 54 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.764209 -0.032733 0.330092 2 6 1.736380 1.753072 0.427824 3 6 2.848835 2.490578 0.022965 4 6 0.614897 2.396237 0.941388 5 6 2.838396 3.870235 0.139413 6 6 0.611991 3.779851 1.057120 7 6 1.720756 4.513027 0.660334 8 8 0.403574 -0.599266 0.762440 9 14 -0.940303 -1.139774 -0.336847 10 1 -0.330215 -0.222311 -1.404538 11 6 3.087789 -0.719492 1.357097 12 6 2.395883 -0.632818 -1.262466 13 6 -2.606685 -0.207516 -0.429550 14 6 -3.780316 -0.661523 0.186453 15 6 -2.710065 0.933428 -1.228999 16 6 -4.996132 -0.017366 -0.002355 17 6 -3.918442 1.595936 -1.413996 18 6 -5.068871 1.114815 -0.805133 19 1 -3.729066 -1.540756 0.814763 20 1 -1.821723 1.305187 -1.729574 21 1 -5.891093 -0.398828 0.475069 22 1 -3.964667 2.479138 -2.039898 23 1 -6.016659 1.617611 -0.954991 24 1 1.717266 -1.431446 -1.573111 25 1 2.372585 0.143168 -2.025303 26 6 3.732029 -1.784818 0.458343 27 6 3.796378 -1.182680 -0.947678 28 1 1.715597 5.591462 0.753348 29 1 3.722530 1.992795 -0.384239 30 1 -0.247145 1.816881 1.248092 31 1 4.715474 -2.068595 0.829972 32 1 3.108920 -2.682721 0.445166 33 1 4.533628 -0.376099 -0.965063 34 1 3.800344 0.076586 1.584273 35 1 2.682723 -1.097597 2.294648 36 1 3.699607 4.444885 -0.174957 37 1 -0.258539 4.282689 1.457367 38 1 4.096553 -1.917556 -1.693313 39 8 -0.455981 -2.499142 -1.229285 40 8 -1.490338 -2.167908 0.938324 41 6 -0.702987 -3.732769 -0.586243 42 6 -0.839580 -3.403933 0.898183 43 1 -1.632545 -4.169872 -0.967972 44 1 0.115856 -4.427862 -0.788672 45 1 -1.416378 -4.161202 1.435935 46 1 0.155445 -3.339249 1.364752 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 14.45109 # 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 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 13 18:00:13 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 1.763061 -0.033389 0.330793 2 6 0 1.732619 1.752512 0.425591 3 6 0 2.845450 2.490561 0.022736 4 6 0 0.609064 2.395255 0.935123 5 6 0 2.833350 3.870362 0.137243 6 6 0 0.604491 3.779037 1.048903 7 6 0 1.713652 4.512758 0.654213 8 8 0 0.402424 -0.601644 0.760922 9 14 0 -0.939229 -1.142331 -0.340241 10 1 0 -0.328695 -0.224280 -1.407347 11 6 0 3.084904 -0.716764 1.362175 12 6 0 2.399152 -0.635351 -1.259246 13 6 0 -2.604065 -0.206928 -0.428840 14 6 0 -3.776810 -0.657421 0.191435 15 6 0 -2.706825 0.934729 -1.227368 16 6 0 -4.991190 -0.009075 0.007808 17 6 0 -3.913763 1.601243 -1.407414 18 6 0 -5.063345 1.123730 -0.794152 19 1 0 -3.726022 -1.537109 0.819134 20 1 0 -1.819173 1.303964 -1.731009 21 1 0 -5.885489 -0.387699 0.488711 22 1 0 -3.959526 2.484854 -2.032773 23 1 0 -6.010031 1.629785 -0.939972 24 1 0 1.721462 -1.434432 -1.570786 25 1 0 2.377735 0.139716 -2.023071 26 6 0 3.731640 -1.783687 0.467095 27 6 0 3.799006 -1.184373 -0.940007 28 1 0 1.707187 5.591313 0.745751 29 1 0 3.720723 1.993072 -0.381420 30 1 0 -0.253305 1.815479 1.240161 31 1 0 4.714365 -2.066269 0.841519 32 1 0 3.108997 -2.681914 0.454351 33 1 0 4.536094 -0.377650 -0.957281 34 1 0 3.796502 0.080266 1.589012 35 1 0 2.678081 -1.093033 2.299699 36 1 0 3.694866 4.445418 -0.175548 37 1 0 -0.267643 4.281583 1.446018 38 1 0 4.101110 -1.920676 -1.683448 39 8 0 -0.453879 -2.500348 -1.234461 40 8 0 -1.490008 -2.173150 0.932513 41 6 0 -0.700432 -3.735205 -0.593672 42 6 0 -0.838644 -3.408777 0.891116 43 1 0 -1.629262 -4.172485 -0.976954 44 1 0 0.119189 -4.429291 -0.796434 45 1 0 -1.415570 -4.167149 1.427165 46 1 0 0.155887 -3.344319 1.358773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788674 0.000000 3 C 2.763474 1.394777 0.000000 4 C 2.755945 1.391085 2.417221 0.000000 5 C 4.052438 2.404172 1.384597 2.785678 0.000000 6 C 4.048772 2.401664 2.781202 1.388459 2.409829 7 C 4.557905 2.769763 2.401876 2.404755 1.390559 8 O 1.535987 2.724686 4.009367 3.009061 5.128080 9 Si 2.997066 4.013151 5.258655 4.066728 6.291854 10 H 2.726354 3.393579 4.414826 3.637102 5.399108 11 C 1.810531 2.967017 3.484016 3.999603 4.754520 12 C 1.815267 2.997471 3.407930 4.147800 4.737104 13 C 4.436096 4.834903 6.097343 4.353843 6.819841 14 C 5.576648 6.018007 7.334342 5.395164 8.012364 15 C 4.831666 4.807256 5.900096 4.219553 6.416669 16 C 6.762012 6.963285 8.225650 6.164702 8.734426 17 C 6.157898 5.938385 6.965858 5.154987 7.284119 18 C 7.014573 6.933128 8.067501 6.064931 8.412447 19 H 5.712240 6.385393 7.748588 5.854051 8.528252 20 H 4.344185 4.179396 5.122728 3.767693 5.632294 21 H 7.658380 7.913284 9.204934 7.079784 9.709417 22 H 6.684010 6.243428 7.108646 5.448711 7.264418 23 H 8.049965 7.863107 8.949150 6.922018 9.186183 24 H 2.362341 3.760620 4.382720 4.709937 5.682825 25 H 2.438948 3.002204 3.151278 4.119049 4.335004 26 C 2.637693 4.062328 4.387708 5.237660 5.734457 27 C 2.661723 3.841888 3.916795 5.148356 5.257690 28 H 5.640265 3.852213 3.381280 3.384749 2.144807 29 H 2.906241 2.159096 1.084869 3.402567 2.140247 30 H 2.882880 2.147413 3.397078 1.082990 3.868644 31 H 3.619895 4.862807 4.992790 6.063617 6.267201 32 H 2.973466 4.643208 5.197139 5.679653 6.565734 33 H 3.076908 3.782776 3.470640 5.166406 4.705626 34 H 2.393933 2.899926 3.027746 3.993308 4.171346 35 H 2.415926 3.536001 4.249084 4.279141 5.416236 36 H 4.903872 3.385782 2.140628 3.867678 1.082006 37 H 4.897598 3.382088 3.863268 2.141930 3.390892 38 H 3.617388 4.852845 4.893543 6.138286 6.201472 39 O 3.667523 5.061953 6.113533 5.459292 7.298862 40 O 3.939936 5.104225 6.432269 5.027567 7.473146 41 C 4.541682 6.088815 7.191203 6.452482 8.418224 42 C 4.298380 5.785068 7.009195 5.982021 8.187657 43 H 5.509099 6.955211 8.088177 7.197315 9.265189 44 H 4.826687 6.504705 7.482506 7.057811 8.781951 45 H 5.328574 6.779132 8.028313 6.885230 9.182527 46 H 3.821257 5.416142 6.562360 5.773002 7.791827 6 7 8 9 10 6 C 0.000000 7 C 1.387215 0.000000 8 O 4.394784 5.280891 0.000000 9 Si 5.341597 6.325089 1.817948 0.000000 10 H 4.788584 5.555244 2.319122 1.534368 0.000000 11 C 5.144202 5.452472 2.751446 4.390099 4.423285 12 C 5.294826 5.534823 2.840622 3.499483 2.762618 13 C 5.326019 6.487767 3.257348 1.911677 2.476911 14 C 6.293903 7.555798 4.218226 2.927402 3.825338 15 C 4.923039 5.990264 3.997645 2.868025 2.651640 16 C 6.837055 8.112935 5.478083 4.221824 4.877277 17 C 5.584881 6.662959 5.308848 4.184963 4.023090 18 C 6.524712 7.714334 5.938838 4.727515 4.960852 19 H 6.860579 8.137453 4.233504 3.044046 4.268790 20 H 4.441627 5.335400 3.844029 2.948372 2.159123 21 H 7.732746 9.043717 6.297438 5.071698 5.873645 22 H 5.657021 6.596759 6.029744 5.014313 4.573128 23 H 7.233727 8.396918 6.999421 5.810107 5.994462 24 H 5.940594 6.349784 2.805398 2.945987 2.386278 25 H 5.081936 5.170333 3.493148 3.934185 2.799352 26 C 6.407921 6.614568 3.545030 4.783320 4.736201 27 C 6.228653 6.272762 3.843110 4.776228 4.263578 28 H 2.142938 1.082452 6.328929 7.316068 6.527002 29 H 3.866057 3.383739 4.364471 5.616726 4.729372 30 H 2.151268 3.389331 2.549929 3.422982 3.342992 31 H 7.148543 7.233461 4.554608 5.849217 5.820891 32 H 6.954850 7.331456 3.427397 4.403388 4.617750 33 H 6.063028 5.871897 4.482144 5.562790 4.887970 34 H 4.915441 4.985890 3.559564 5.257747 5.107657 35 H 5.440710 5.921371 2.790683 4.478464 4.851558 36 H 3.390244 2.149010 6.098358 7.261191 6.285892 37 H 1.082068 2.146142 4.976369 5.749834 5.333687 38 H 7.223490 7.249392 4.625480 5.273997 4.751544 39 O 6.764952 7.579508 2.884421 1.696881 2.286056 40 O 6.311022 7.419046 2.465842 1.727960 3.259093 41 C 7.801584 8.684118 3.587537 2.616151 3.623100 42 C 7.332953 8.325927 3.072002 2.581305 3.960304 43 H 8.504143 9.448239 4.460815 3.172283 4.179119 44 H 8.427184 9.198202 4.142036 3.483169 4.272696 45 H 8.207655 9.259064 4.057316 3.535555 4.976140 46 H 7.144191 8.040939 2.817885 2.989093 4.197723 11 12 13 14 15 11 C 0.000000 12 C 2.710854 0.000000 13 C 5.985987 5.089725 0.000000 14 C 6.961126 6.344089 1.401076 0.000000 15 C 6.555707 5.342019 1.396992 2.385961 0.000000 16 C 8.219393 7.524280 2.434783 1.388808 2.763104 17 C 7.875603 6.699045 2.437704 2.770674 1.390452 18 C 8.627347 7.681115 2.819957 2.408122 2.403452 19 H 6.881612 6.530742 2.141403 1.081867 3.367033 20 H 6.140123 4.666666 2.143477 3.372709 1.085318 21 H 9.018824 8.470653 3.412084 2.146544 3.846771 22 H 8.449854 7.125083 3.414025 3.854138 2.149611 23 H 9.670782 8.714765 3.903252 3.390968 3.387753 24 H 3.313047 1.093092 4.639072 5.825819 5.033944 25 H 3.562799 1.088402 5.242143 6.589225 5.207489 26 C 1.535500 2.464640 6.590147 7.597453 7.191302 27 C 2.455329 1.537182 6.497385 7.677944 6.848285 28 H 6.486133 6.578007 7.320257 8.332356 6.712710 29 H 3.284449 3.070137 6.696656 7.972847 6.568797 30 H 4.191752 4.391940 3.521615 4.430592 3.589454 31 H 2.178850 3.438161 7.657048 8.631774 8.268031 32 H 2.164842 2.762013 6.288455 7.182064 7.052097 33 H 2.756959 2.173503 7.161723 8.396559 7.365810 34 H 1.092283 3.252271 6.717251 7.736437 7.138303 35 H 1.089052 3.599077 6.010922 6.804422 6.749017 36 H 5.420772 5.354203 7.834859 9.055362 7.376511 37 H 6.019143 6.213412 5.396360 6.187245 4.929304 38 H 3.428979 2.174551 7.033516 8.195891 7.396576 39 O 4.737792 3.408609 3.245320 4.058501 4.107989 40 O 4.820320 4.721673 2.638264 2.841848 3.975505 41 C 5.221598 4.433903 4.012447 4.421906 5.122057 42 C 4.781533 4.774858 3.887266 4.085626 5.181131 43 H 6.295784 5.368344 4.120232 4.281679 5.225656 44 H 5.218996 4.450439 5.037816 5.511960 6.078221 45 H 5.671300 5.851709 4.532177 4.406890 5.894323 46 H 3.934869 4.384605 4.544900 4.903897 5.761379 16 17 18 19 20 16 C 0.000000 17 C 2.399338 0.000000 18 C 1.389817 1.387677 0.000000 19 H 2.143312 3.852533 3.386914 0.000000 20 H 3.848278 2.140186 3.381543 4.267434 0.000000 21 H 1.083695 3.382142 2.146177 2.468525 4.931917 22 H 3.383487 1.083484 2.145986 4.935999 2.463062 23 H 2.149927 2.147942 1.083314 4.282565 4.277287 24 H 7.041541 6.402951 7.292527 5.949567 4.478904 25 H 7.645107 6.488300 7.605800 6.938712 4.365181 26 C 8.913358 8.568765 9.348560 7.470038 6.721367 27 C 8.918925 8.213704 9.159141 7.735958 6.195276 28 H 8.762257 7.221624 8.256555 8.963233 6.078727 29 H 8.947487 7.713078 8.836626 8.328117 5.743406 30 H 5.224485 4.522665 5.268152 4.845294 3.397270 31 H 9.956149 9.641210 10.414178 8.456988 7.788677 32 H 8.541458 8.433906 9.101036 6.939823 6.704468 33 H 9.583130 8.690151 9.717509 8.530097 6.619358 34 H 8.929262 8.410715 9.233914 7.732851 6.637453 35 H 8.077466 8.028339 8.626449 6.588006 6.497500 36 H 9.763385 8.215720 9.387360 9.583819 6.533974 37 H 6.541414 5.349812 6.163534 6.797834 4.622442 38 H 9.443754 8.758899 9.697757 8.226424 6.741686 39 O 5.323238 5.368777 5.880050 3.981458 4.072270 40 O 4.218599 5.059239 5.159412 2.327480 4.392383 41 C 5.714581 6.282146 6.533334 3.997730 5.285673 42 C 5.438920 6.311886 6.421203 3.441697 5.481506 43 H 5.441167 6.224161 6.314763 3.816745 5.531379 44 H 6.804490 7.280477 7.595703 5.075473 6.123797 45 H 5.664734 6.895662 6.799552 3.553168 6.330090 46 H 6.280235 6.976563 7.199925 4.315836 5.920654 21 22 23 24 25 21 H 0.000000 22 H 4.280044 0.000000 23 H 2.475255 2.475869 0.000000 24 H 7.950024 6.917215 8.340464 0.000000 25 H 8.652635 6.757266 8.587667 1.764426 0.000000 26 C 9.717944 9.144606 10.417859 2.883705 3.425415 27 C 9.821678 8.651715 10.204738 2.185543 2.224017 28 H 9.667646 7.034338 8.836901 7.397813 6.151091 29 H 9.935015 7.871153 9.753540 4.142393 2.816658 30 H 6.094273 4.989612 6.158518 4.728959 4.514337 31 H 10.737736 10.208362 11.482473 3.895626 4.304891 32 H 9.282531 9.101940 10.182905 2.753660 3.825437 33 H 10.521425 9.029184 10.735495 3.068441 2.462132 34 H 9.755542 8.891307 10.245236 4.072398 3.881183 35 H 8.781339 8.696518 9.663979 4.001540 4.505132 36 H 10.750975 8.116822 10.133960 6.357173 4.866954 37 H 7.367417 5.381471 6.760178 6.762431 6.015618 38 H 10.334431 9.192637 10.742146 2.431430 2.707505 39 O 6.077417 6.146471 6.929326 2.445690 3.950934 40 O 4.764982 6.048839 6.196703 4.138327 5.389273 41 C 6.265953 7.168113 7.556116 3.480499 5.151049 42 C 5.895718 7.281753 7.448707 4.063636 5.606192 43 H 5.881177 7.131974 7.270409 4.367713 5.978751 44 H 7.351341 8.122183 8.619765 3.483687 5.242280 45 H 5.928331 7.917830 7.766393 5.128003 6.696445 46 H 6.782096 7.900536 8.248908 3.831580 5.339661 26 27 28 29 30 26 C 0.000000 27 C 1.530898 0.000000 28 H 7.652887 7.288855 0.000000 29 H 3.870918 3.227120 4.274597 0.000000 30 H 5.425073 5.493038 4.283093 4.295808 0.000000 31 H 1.088941 2.188483 8.227445 4.354441 6.317011 32 H 1.093005 2.159392 8.396206 4.788343 5.670020 33 H 2.157065 1.092886 6.821404 2.572308 5.707619 34 H 2.176517 2.827588 5.953820 2.747213 4.419683 35 H 2.223832 3.429359 6.930935 4.218951 4.263226 36 H 6.262275 5.682410 2.472395 2.461107 4.950642 37 H 7.330761 7.218547 2.470975 4.948119 2.474722 38 H 2.186346 1.089089 8.249961 4.142149 6.439509 39 O 4.574655 4.461560 8.606186 6.192400 4.978991 40 O 5.256796 5.697164 8.399037 6.799673 4.187272 41 C 4.957511 5.183785 9.724948 7.239118 5.862846 42 C 4.869108 5.459741 9.354357 7.182420 5.268521 43 H 6.044080 6.196472 10.460944 8.184809 6.531812 44 H 4.652476 4.908274 10.262192 7.374960 6.579030 45 H 5.752947 6.456954 10.268569 8.221972 6.097350 46 H 4.002084 4.818928 9.089986 6.650119 5.177357 31 32 33 34 35 31 H 0.000000 32 H 1.762420 0.000000 33 H 2.473640 3.055969 0.000000 34 H 2.451291 3.064271 2.690779 0.000000 35 H 2.686992 2.472962 3.817316 1.769906 0.000000 36 H 6.669023 7.179058 4.957897 4.709411 6.151026 37 H 8.092036 7.802269 7.110568 5.847118 6.188098 38 H 2.602448 2.476683 1.759960 3.847798 4.309926 39 O 5.586489 3.947042 5.429780 5.718156 4.927474 40 O 6.205960 4.651701 6.565748 5.784121 4.517612 41 C 5.845095 4.088951 6.231099 6.288429 5.173685 42 C 5.713203 4.037693 6.441437 5.843377 4.440060 43 H 6.927091 5.169287 7.239667 7.355881 6.226772 44 H 5.420554 3.681948 5.995892 6.288806 5.221551 45 H 6.506364 4.860452 7.447697 6.725505 5.193216 46 H 4.762424 3.158737 5.775071 5.003485 3.509287 36 37 38 39 40 36 H 0.000000 37 H 4.284599 0.000000 38 H 6.554841 8.206557 0.000000 39 O 8.159476 7.294810 4.613625 0.000000 40 O 8.480339 6.589495 6.177993 2.424129 0.000000 41 C 9.296023 8.283510 5.247374 1.412894 2.322216 42 C 9.131202 7.731468 5.765761 2.343366 1.397413 43 H 10.161537 8.899217 6.197334 2.060067 2.768176 44 H 9.588087 9.003197 4.789117 2.059392 3.266335 45 H 10.142068 8.526381 6.719845 3.284406 2.055786 46 H 8.692439 7.638152 5.181376 2.794452 2.064534 41 42 43 44 45 41 C 0.000000 42 C 1.526517 0.000000 43 H 1.095830 2.167490 0.000000 44 H 1.092998 2.192423 1.776406 0.000000 45 H 2.186728 1.093307 2.413603 2.714516 0.000000 46 H 2.167514 1.100885 3.054216 2.413178 1.775163 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2873797 0.1901915 0.1271899 Leave Link 202 at Tue Mar 13 18:00:13 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2339.4653372087 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036068923 Hartrees. Nuclear repulsion after empirical dispersion term = 2339.4617303164 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3699 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.84D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 249 GePol: Fraction of low-weight points (<1% of avg) = 6.73% GePol: Cavity surface area = 401.458 Ang**2 GePol: Cavity volume = 506.314 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084591599 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2339.4532711565 Hartrees. Leave Link 301 at Tue Mar 13 18:00:14 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= 61075 NPrTT= 188181 LenC2= 52233 LenP2D= 111586. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.82D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 18:00:17 2018, MaxMem= 3087007744 cpu: 40.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 18:00:17 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000051 0.000066 0.000162 Rot= 1.000000 -0.000033 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= -1555.75264636620 Leave Link 401 at Tue Mar 13 18:00:27 2018, MaxMem= 3087007744 cpu: 120.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3582. Iteration 1 A*A^-1 deviation from orthogonality is 9.74D-15 for 2126 667. Iteration 1 A^-1*A deviation from unit magnitude is 1.38D-14 for 3074. Iteration 1 A^-1*A deviation from orthogonality is 5.27D-09 for 2047 1980. Iteration 2 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1810. Iteration 2 A*A^-1 deviation from orthogonality is 1.99D-14 for 2006 41. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2481. Iteration 2 A^-1*A deviation from orthogonality is 8.25D-16 for 1821 1715. E= -1556.37370950691 DIIS: error= 2.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37370950691 IErMin= 1 ErrMin= 2.87D-04 ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-05 BMatP= 5.81D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=9.74D-04 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1556.37378842036 Delta-E= -0.000078913451 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37378842036 IErMin= 2 ErrMin= 7.32D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.81D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=1.35D-04 DE=-7.89D-05 OVMax= 4.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.15D+00 E= -1556.37379303983 Delta-E= -0.000004619474 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37379303983 IErMin= 3 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-01 0.103D+00 0.921D+00 Coeff: -0.239D-01 0.103D+00 0.921D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=6.10D-05 DE=-4.62D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.47D-07 CP: 1.00D+00 1.17D+00 1.09D+00 E= -1556.37379321403 Delta-E= -0.000000174198 Rises=F Damp=F DIIS: error= 8.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37379321403 IErMin= 4 ErrMin= 8.89D-06 ErrMax= 8.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-02-0.121D+00 0.542D+00 0.575D+00 Coeff: 0.372D-02-0.121D+00 0.542D+00 0.575D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=3.61D-05 DE=-1.74D-07 OVMax= 5.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.18D+00 1.22D+00 6.48D-01 E= -1556.37379333615 Delta-E= -0.000000122124 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37379333615 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.411D-01 0.869D-01 0.154D+00 0.797D+00 Coeff: 0.261D-02-0.411D-01 0.869D-01 0.154D+00 0.797D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=4.89D-06 DE=-1.22D-07 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.98D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.84D-01 1.01D+00 E= -1556.37379333916 Delta-E= -0.000000003005 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37379333916 IErMin= 6 ErrMin= 5.13D-07 ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.300D-02-0.188D-01 0.710D-03 0.260D+00 0.761D+00 Coeff: 0.548D-03-0.300D-02-0.188D-01 0.710D-03 0.260D+00 0.761D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.69D-06 DE=-3.00D-09 OVMax= 4.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.94D-01 1.07D+00 CP: 9.44D-01 E= -1556.37379333932 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37379333932 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.463D-02-0.222D-01-0.220D-01 0.138D-01 0.363D+00 Coeff-Com: 0.663D+00 Coeff: -0.109D-03 0.463D-02-0.222D-01-0.220D-01 0.138D-01 0.363D+00 Coeff: 0.663D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.19D-06 DE=-1.67D-10 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 1.00D+00 1.18D+00 1.23D+00 6.93D-01 1.09D+00 CP: 1.05D+00 8.27D-01 E= -1556.37379333941 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37379333941 IErMin= 8 ErrMin= 4.97D-08 ErrMax= 4.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 6.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-04 0.220D-02-0.854D-02-0.947D-02-0.778D-02 0.112D+00 Coeff-Com: 0.287D+00 0.624D+00 Coeff: -0.778D-04 0.220D-02-0.854D-02-0.947D-02-0.778D-02 0.112D+00 Coeff: 0.287D+00 0.624D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=2.13D-07 DE=-8.09D-11 OVMax= 5.50D-07 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.37379334 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0037 KE= 1.550697806435D+03 PE=-8.337079890145D+03 EE= 2.890555019214D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.31 (included in total energy above) Leave Link 502 at Tue Mar 13 18:20:09 2018, MaxMem= 3087007744 cpu: 14103.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 18:20:09 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.49354473D+02 Leave Link 801 at Tue Mar 13 18:20:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 18:20:09 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 Tue Mar 13 18:20:10 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 18:20:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 18:20:10 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= 61075 NPrTT= 188181 LenC2= 52233 LenP2D= 111586. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 300 Leave Link 701 at Tue Mar 13 18:20:36 2018, MaxMem= 3087007744 cpu: 312.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 18:20:36 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 Tue Mar 13 18:26:25 2018, MaxMem= 3087007744 cpu: 4183.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20167182D+00 1.46950870D+00 6.36014133D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000061329 -0.000042074 0.000044238 2 6 -0.000097949 -0.000010579 -0.000047166 3 6 -0.000077309 0.000002180 -0.000006204 4 6 -0.000126046 -0.000028368 -0.000150101 5 6 -0.000129764 0.000005406 -0.000046695 6 6 -0.000178354 -0.000023899 -0.000191795 7 6 -0.000157083 -0.000012208 -0.000149789 8 8 -0.000030670 -0.000076800 -0.000043640 9 14 0.000058647 -0.000135717 -0.000175836 10 1 0.000002864 -0.000003342 -0.000004767 11 6 -0.000065453 0.000059442 0.000112636 12 6 0.000080355 -0.000059513 0.000078673 13 6 0.000044672 0.000007059 0.000024051 14 6 0.000079166 0.000104639 0.000105805 15 6 0.000068057 0.000039748 0.000034812 16 6 0.000123155 0.000182555 0.000241701 17 6 0.000104360 0.000112480 0.000159781 18 6 0.000139474 0.000216945 0.000245680 19 1 0.000006017 0.000005257 0.000007752 20 1 -0.000005247 -0.000004473 0.000000735 21 1 0.000024997 0.000025659 0.000021853 22 1 0.000009154 0.000011963 0.000012908 23 1 0.000024480 0.000020411 0.000028770 24 1 0.000008455 -0.000005763 0.000005537 25 1 0.000011283 -0.000009334 0.000007405 26 6 -0.000006686 0.000033013 0.000202775 27 6 0.000057553 -0.000042292 0.000176118 28 1 -0.000014377 -0.000004583 -0.000016364 29 1 -0.000013083 0.000006731 0.000011493 30 1 -0.000010639 -0.000003121 -0.000017542 31 1 -0.000006801 0.000007760 0.000019880 32 1 -0.000000072 0.000002266 0.000018934 33 1 0.000006344 -0.000002873 0.000014025 34 1 -0.000007028 0.000006396 0.000007677 35 1 -0.000008307 0.000009850 0.000005461 36 1 -0.000011055 0.000001923 -0.000000461 37 1 -0.000008376 -0.000008708 -0.000027134 38 1 0.000005672 -0.000000633 0.000024399 39 8 0.000061464 -0.000035261 -0.000159092 40 8 0.000009229 -0.000154265 -0.000175883 41 6 0.000055162 -0.000053906 -0.000171784 42 6 0.000018710 -0.000113593 -0.000166046 43 1 0.000004472 -0.000004761 -0.000017745 44 1 0.000008165 -0.000004517 -0.000015646 45 1 0.000001728 -0.000010755 -0.000018063 46 1 0.000001995 -0.000010347 -0.000011349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245680 RMS 0.000079392 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 18:26:25 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 55 Step number 1 out of a maximum of 500 Point Number: 55 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.763061 -0.033389 0.330793 2 6 1.732619 1.752512 0.425591 3 6 2.845450 2.490561 0.022736 4 6 0.609064 2.395255 0.935123 5 6 2.833350 3.870362 0.137243 6 6 0.604491 3.779037 1.048903 7 6 1.713652 4.512758 0.654213 8 8 0.402424 -0.601644 0.760922 9 14 -0.939229 -1.142331 -0.340241 10 1 -0.328695 -0.224280 -1.407347 11 6 3.084904 -0.716764 1.362175 12 6 2.399152 -0.635351 -1.259246 13 6 -2.604065 -0.206928 -0.428840 14 6 -3.776810 -0.657421 0.191435 15 6 -2.706825 0.934729 -1.227368 16 6 -4.991190 -0.009075 0.007808 17 6 -3.913763 1.601243 -1.407414 18 6 -5.063345 1.123730 -0.794152 19 1 -3.726022 -1.537109 0.819134 20 1 -1.819173 1.303964 -1.731009 21 1 -5.885489 -0.387699 0.488711 22 1 -3.959526 2.484854 -2.032773 23 1 -6.010031 1.629785 -0.939972 24 1 1.721462 -1.434432 -1.570786 25 1 2.377735 0.139716 -2.023071 26 6 3.731640 -1.783687 0.467095 27 6 3.799006 -1.184373 -0.940007 28 1 1.707187 5.591313 0.745751 29 1 3.720723 1.993072 -0.381420 30 1 -0.253305 1.815479 1.240161 31 1 4.714365 -2.066269 0.841519 32 1 3.108997 -2.681914 0.454351 33 1 4.536094 -0.377650 -0.957281 34 1 3.796502 0.080266 1.589012 35 1 2.678081 -1.093033 2.299699 36 1 3.694866 4.445418 -0.175548 37 1 -0.267643 4.281583 1.446018 38 1 4.101110 -1.920676 -1.683448 39 8 -0.453879 -2.500348 -1.234461 40 8 -1.490008 -2.173150 0.932513 41 6 -0.700432 -3.735205 -0.593672 42 6 -0.838644 -3.408777 0.891116 43 1 -1.629262 -4.172485 -0.976954 44 1 0.119189 -4.429291 -0.796434 45 1 -1.415570 -4.167149 1.427165 46 1 0.155887 -3.344319 1.358773 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 14.72021 # 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 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 13 18:26:25 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 1.762037 -0.034137 0.331554 2 6 0 1.728842 1.751850 0.423359 3 6 0 2.841999 2.490525 0.022535 4 6 0 0.603138 2.394086 0.928756 5 6 0 2.828106 3.870471 0.135011 6 6 0 0.596773 3.778036 1.040515 7 6 0 1.706275 4.512387 0.647936 8 8 0 0.401493 -0.604225 0.759600 9 14 0 -0.938102 -1.144753 -0.343445 10 1 0 -0.327027 -0.225992 -1.409809 11 6 0 3.082283 -0.713989 1.367193 12 6 0 2.402435 -0.637962 -1.255998 13 6 0 -2.601400 -0.206253 -0.428061 14 6 0 -3.773269 -0.653321 0.196349 15 6 0 -2.703519 0.936128 -1.225654 16 6 0 -4.986184 -0.000821 0.017848 17 6 0 -3.909009 1.606573 -1.400860 18 6 0 -5.057735 1.132617 -0.783281 19 1 0 -3.722969 -1.533505 0.823382 20 1 0 -1.816550 1.302902 -1.732270 21 1 0 -5.879814 -0.376652 0.502161 22 1 0 -3.954303 2.490586 -2.025687 23 1 0 -6.003302 1.641887 -0.925134 24 1 0 1.725681 -1.437524 -1.568371 25 1 0 2.382804 0.136182 -2.020809 26 6 0 3.731480 -1.782497 0.475770 27 6 0 3.801687 -1.186068 -0.932435 28 1 0 1.698404 5.591063 0.737937 29 1 0 3.718916 1.993393 -0.378480 30 1 0 -0.259530 1.813830 1.232085 31 1 0 4.713532 -2.063805 0.852898 32 1 0 3.109353 -2.681085 0.463572 33 1 0 4.538583 -0.379177 -0.949718 34 1 0 3.792895 0.084046 1.593580 35 1 0 2.673827 -1.088410 2.304740 36 1 0 3.689883 4.446000 -0.176186 37 1 0 -0.277023 4.280225 1.434423 38 1 0 4.105664 -1.923815 -1.673676 39 8 0 -0.451946 -2.501369 -1.239611 40 8 0 -1.489660 -2.178256 0.926860 41 6 0 -0.698227 -3.737473 -0.601184 42 6 0 -0.837898 -3.413591 0.884009 43 1 0 -1.626433 -4.174715 -0.986007 44 1 0 0.122030 -4.430680 -0.804403 45 1 0 -1.415042 -4.173029 1.418305 46 1 0 0.156181 -3.349582 1.352683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788653 0.000000 3 C 2.763283 1.394783 0.000000 4 C 2.756078 1.391080 2.417237 0.000000 5 C 4.052295 2.404179 1.384591 2.785718 0.000000 6 C 4.048842 2.401643 2.781188 1.388469 2.409839 7 C 4.557860 2.769749 2.401858 2.404781 1.390558 8 O 1.536002 2.725069 4.009590 3.009841 5.128495 9 Si 2.996638 4.011345 5.257219 4.064147 6.290128 10 H 2.726415 3.391012 4.412913 3.633029 5.396512 11 C 1.810469 2.966983 3.483498 3.999815 4.753962 12 C 1.815223 2.997528 3.408122 4.147763 4.737306 13 C 4.432406 4.828052 6.091490 4.344166 6.812948 14 C 5.571470 6.009127 7.326373 5.382940 8.002912 15 C 4.827784 4.799008 5.892953 4.207268 6.407859 16 C 6.755590 6.951825 8.215064 6.148646 8.721453 17 C 6.152556 5.927415 6.955827 5.138750 7.271372 18 C 7.008099 6.920770 8.055994 6.047136 8.397951 19 H 5.707477 6.377761 7.741640 5.843995 8.520176 20 H 4.342042 4.173500 5.117799 3.758541 5.626009 21 H 7.651425 7.901164 9.193518 7.063118 9.695397 22 H 6.678874 6.232311 7.098235 5.432156 7.250777 23 H 8.042935 7.849623 8.936308 6.902735 9.169746 24 H 2.362315 3.760200 4.382547 4.709244 5.682575 25 H 2.438846 3.002001 3.151039 4.118892 4.334832 26 C 2.637474 4.062625 4.388089 5.237898 5.734828 27 C 2.661727 3.842685 3.917947 5.149005 5.258887 28 H 5.640219 3.852199 3.381264 3.384772 2.144804 29 H 2.905925 2.159093 1.084868 3.402572 2.140243 30 H 2.883171 2.147442 3.397118 1.083006 3.868700 31 H 3.619762 4.863343 4.993402 6.064148 6.267841 32 H 2.973050 4.643096 5.197264 5.679338 6.565816 33 H 3.077323 3.784344 3.472587 5.167918 4.707640 34 H 2.393964 2.900224 3.027132 3.994099 4.170761 35 H 2.415847 3.535487 4.248002 4.278886 5.414981 36 H 4.903673 3.385790 2.140625 3.867718 1.082006 37 H 4.897734 3.382074 3.863256 2.141939 3.390898 38 H 3.617239 4.853592 4.894935 6.138780 6.203004 39 O 3.668448 5.060749 6.112454 5.457151 7.297169 40 O 3.940200 5.104705 6.432620 5.028531 7.473769 41 C 4.542862 6.088762 7.190980 6.452153 8.417709 42 C 4.299486 5.786376 7.010162 5.983954 8.188904 43 H 5.510180 6.954737 8.087612 7.196280 9.264157 44 H 4.828003 6.504839 7.482322 7.057814 8.781483 45 H 5.329660 6.780716 8.029541 6.887649 9.184172 46 H 3.822781 5.418627 6.564280 5.776609 7.794297 6 7 8 9 10 6 C 0.000000 7 C 1.387222 0.000000 8 O 4.395595 5.281538 0.000000 9 Si 5.339010 6.322879 1.817524 0.000000 10 H 4.784322 5.551654 2.319512 1.534493 0.000000 11 C 5.144197 5.452132 2.750973 4.390369 4.424170 12 C 5.294849 5.534953 2.840342 3.499826 2.764659 13 C 5.315975 6.479152 3.253658 1.911675 2.477296 14 C 6.280669 7.544128 4.212873 2.927636 3.826087 15 C 4.909572 5.978818 3.994374 2.867935 2.651821 16 C 6.818726 8.096608 5.471870 4.222094 4.878181 17 C 5.565756 6.646258 5.304304 4.184998 4.023552 18 C 6.503686 7.695652 5.932982 4.727710 4.961649 19 H 6.849803 8.127748 4.228336 3.044355 4.269562 20 H 4.431564 5.326957 3.842690 2.948138 2.158744 21 H 7.713459 9.026223 6.290699 5.072036 5.874673 22 H 5.636615 6.578608 6.025665 5.014289 4.573427 23 H 7.210263 8.375673 6.993193 5.810333 5.995330 24 H 5.939931 6.349318 2.804872 2.946507 2.388841 25 H 5.081802 5.170209 3.493489 3.934814 2.801369 26 C 6.408186 6.614882 3.543685 4.783601 4.738101 27 C 6.229473 6.273812 3.842245 4.776424 4.265667 28 H 2.142944 1.082453 6.329616 7.313806 6.523290 29 H 3.866041 3.383724 4.364417 5.615782 4.728527 30 H 2.151292 3.389370 2.550918 3.419937 3.338418 31 H 7.149127 7.234080 4.553324 5.849518 5.822769 32 H 6.954579 7.331348 3.425418 4.403804 4.620145 33 H 6.064759 5.873828 4.481955 5.563070 4.889714 34 H 4.915957 4.985823 3.559613 5.257789 5.107859 35 H 5.440102 5.920311 2.790232 4.479073 4.852501 36 H 3.390260 2.149019 6.098685 7.259665 6.283701 37 H 1.082071 2.146144 4.977310 5.747018 5.328991 38 H 7.224282 7.250631 4.624179 5.274091 4.754048 39 O 6.762375 7.577172 2.885197 1.697018 2.285151 40 O 6.312174 7.420008 2.466174 1.728010 3.259306 41 C 7.800966 8.683440 3.588644 2.616519 3.622453 42 C 7.335004 8.327646 3.073127 2.581533 3.960225 43 H 8.502687 9.446822 4.461841 3.172910 4.178574 44 H 8.426869 9.197694 4.143183 3.483343 4.271718 45 H 8.210332 9.261346 4.058332 3.535773 4.976053 46 H 7.148042 8.044254 2.819382 2.989244 4.197818 11 12 13 14 15 11 C 0.000000 12 C 2.710923 0.000000 13 C 5.982056 5.090209 0.000000 14 C 6.955081 6.344200 1.401083 0.000000 15 C 6.551431 5.343169 1.397003 2.385960 0.000000 16 C 8.211547 7.524648 2.434795 1.388806 2.763101 17 C 7.869263 6.700243 2.437728 2.770672 1.390467 18 C 8.619419 7.681963 2.819988 2.408133 2.403463 19 H 6.875958 6.530421 2.141407 1.081862 3.367034 20 H 6.137841 4.668364 2.143479 3.372704 1.085310 21 H 9.010065 8.470836 3.412088 2.146532 3.846763 22 H 8.443606 7.126595 3.414044 3.854137 2.149617 23 H 9.661924 8.715710 3.903285 3.390981 3.387768 24 H 3.313821 1.093102 4.641117 5.828178 5.036814 25 H 3.562389 1.088402 5.243701 6.590625 5.209882 26 C 1.535513 2.464821 6.588386 7.594365 7.189923 27 C 2.455339 1.537212 6.497227 7.677105 6.848898 28 H 6.485736 6.578160 7.311412 8.320147 6.700824 29 H 3.283686 3.070373 6.692332 7.966703 6.563779 30 H 4.192355 4.391800 3.510154 4.416553 3.575462 31 H 2.178870 3.438261 7.655037 8.628228 8.266355 32 H 2.164886 2.762427 6.287488 7.180092 7.051751 33 H 2.756988 2.173454 7.161102 8.394969 7.365745 34 H 1.092283 3.251887 6.712550 7.729347 7.132848 35 H 1.089046 3.599363 6.006199 6.797033 6.743760 36 H 5.420026 5.354454 7.828611 9.046573 7.368594 37 H 6.019272 6.213407 5.385170 6.172230 4.913947 38 H 3.428975 2.174595 7.034649 8.196873 7.398985 39 O 4.741406 3.408819 3.247511 4.063059 4.109278 40 O 4.820855 4.720782 2.638289 2.841468 3.975696 41 C 5.225727 4.432816 4.015165 4.427633 5.123837 42 C 4.784260 4.773207 3.888249 4.087587 5.181822 43 H 6.299697 5.367802 4.124385 4.290348 5.228600 44 H 5.224243 4.448471 5.040286 5.517545 6.079787 45 H 5.673931 5.849933 4.533412 4.409394 5.895267 46 H 3.938100 4.382210 4.544868 4.903826 5.761339 16 17 18 19 20 16 C 0.000000 17 C 2.399324 0.000000 18 C 1.389823 1.387663 0.000000 19 H 2.143296 3.852526 3.386912 0.000000 20 H 3.848271 2.140195 3.381547 4.267435 0.000000 21 H 1.083690 3.382122 2.146176 2.468496 4.931907 22 H 3.383478 1.083485 2.145976 4.935993 2.463062 23 H 2.149938 2.147935 1.083317 4.282562 4.277297 24 H 7.044809 6.406584 7.296350 5.951259 4.481540 25 H 7.647017 6.491017 7.608283 6.939578 4.367959 26 C 8.909643 8.566482 9.345234 7.466703 6.721293 27 C 8.918213 8.214202 9.159034 7.734602 6.196717 28 H 8.744793 7.203728 8.236338 8.953104 6.070021 29 H 8.939392 7.705851 8.828046 8.322569 5.740289 30 H 5.206591 4.504892 5.248668 4.833953 3.387147 31 H 9.951769 9.638429 10.410180 8.453203 7.788439 32 H 8.539333 8.433121 9.099466 6.937365 6.705102 33 H 9.581259 8.689565 9.716096 8.528165 6.620384 34 H 8.919774 8.402624 9.224024 7.726442 6.634212 35 H 8.067744 8.020483 8.616605 6.581150 6.494560 36 H 9.751205 8.203982 9.373787 9.576220 6.528496 37 H 6.519987 5.327154 6.138473 6.785822 4.611132 38 H 9.445679 8.762023 9.700642 8.226490 6.744461 39 O 5.328532 5.371450 5.884504 3.986514 4.071528 40 O 4.218199 5.059295 5.159227 2.326818 4.392755 41 C 5.721218 6.285494 6.538826 4.004488 5.285393 42 C 5.441095 6.313034 6.422997 3.444130 5.481604 43 H 5.451334 6.229410 6.323188 3.826923 5.531486 44 H 6.811284 7.283780 7.601361 5.082059 6.123152 45 H 5.667597 6.897200 6.801917 3.556339 6.330336 46 H 6.280120 6.976478 7.199818 4.315797 5.920660 21 22 23 24 25 21 H 0.000000 22 H 4.280031 0.000000 23 H 2.475262 2.475864 0.000000 24 H 7.953371 6.921084 8.344681 0.000000 25 H 8.654434 6.760338 8.590368 1.764386 0.000000 26 C 9.713603 9.142636 10.414169 2.884572 3.425371 27 C 9.820626 8.652651 10.204665 2.185737 2.223990 28 H 9.648762 7.014533 8.813516 7.397353 6.151001 29 H 9.926141 7.863765 9.743917 4.142465 2.816323 30 H 6.076067 4.972165 6.137920 4.728099 4.514172 31 H 10.732590 10.205886 11.477982 3.896412 4.304698 32 H 9.279926 9.101529 10.181211 2.754956 3.825835 33 H 10.519076 9.028973 10.733901 3.068427 2.461750 34 H 9.744986 8.883108 10.234073 4.072651 3.880062 35 H 8.770443 8.688724 9.652936 4.002731 4.504963 36 H 10.737655 8.104189 10.118389 6.357052 4.866787 37 H 7.344854 5.357010 6.731909 6.761675 6.015513 38 H 10.336235 9.196408 10.745498 2.431437 2.707829 39 O 6.083580 6.148499 6.934192 2.445794 3.950032 40 O 4.764409 6.048974 6.196477 4.136820 5.389003 41 C 6.273861 7.170771 7.562161 3.478585 5.149106 42 C 5.898281 7.282693 7.450655 4.060905 5.604621 43 H 5.893316 7.136256 7.279667 4.366696 5.977343 44 H 7.359646 8.124774 8.626142 3.480565 5.238985 45 H 5.931778 7.919134 7.768982 5.125169 6.694806 46 H 6.781957 7.900445 8.248785 3.827775 5.337494 26 27 28 29 30 26 C 0.000000 27 C 1.530914 0.000000 28 H 7.653204 7.289956 0.000000 29 H 3.871337 3.228419 4.274586 0.000000 30 H 5.425288 5.493453 4.283127 4.295835 0.000000 31 H 1.088938 2.188446 8.228075 4.355044 6.317531 32 H 1.093001 2.159453 8.396100 4.788670 5.669590 33 H 2.157021 1.092880 6.823383 2.574345 5.708891 34 H 2.176524 2.827370 5.953675 2.745924 4.420971 35 H 2.223852 3.429418 6.929768 4.217747 4.263587 36 H 6.262663 5.683714 2.472403 2.461107 4.950698 37 H 7.331010 7.219297 2.470972 4.948106 2.474742 38 H 2.186345 1.089087 8.251314 4.143866 6.439594 39 O 4.578249 4.462933 8.603613 6.191973 4.976671 40 O 5.255513 5.695593 8.400105 6.799694 4.188453 41 C 4.960249 5.183495 9.724128 7.239032 5.862619 42 C 4.868916 5.457754 9.356173 7.182890 5.270826 43 H 6.047043 6.196723 10.459299 8.184583 6.530776 44 H 4.656162 4.907523 10.261535 7.374803 6.579269 45 H 5.752365 6.454624 10.271024 8.222573 6.100194 46 H 4.000937 4.815836 9.093487 6.651119 5.181524 31 32 33 34 35 31 H 0.000000 32 H 1.762385 0.000000 33 H 2.473460 3.055956 0.000000 34 H 2.451418 3.064328 2.690537 0.000000 35 H 2.686939 2.473095 3.817306 1.769948 0.000000 36 H 6.669665 7.179251 4.959936 4.708431 6.149557 37 H 8.092622 7.801918 7.112257 5.847861 6.187665 38 H 2.602437 2.476675 1.759955 3.847635 4.309972 39 O 5.590368 3.951706 5.430756 5.721016 4.932478 40 O 6.204689 4.649559 6.564903 5.785147 4.518955 41 C 5.848304 4.092350 6.230876 6.292152 5.180027 42 C 5.713254 4.036598 6.440246 5.846470 4.444903 43 H 6.930560 5.172995 7.239810 7.359377 6.232699 44 H 5.425001 3.686860 5.995143 6.293515 5.229647 45 H 6.505991 4.858761 7.446240 6.728746 5.198028 46 H 4.761560 3.155730 5.773197 5.007347 3.515374 36 37 38 39 40 36 H 0.000000 37 H 4.284610 0.000000 38 H 6.556668 8.207212 0.000000 39 O 8.157914 7.291850 4.614519 0.000000 40 O 8.480869 6.590909 6.175369 2.423809 0.000000 41 C 9.295448 8.282788 5.245661 1.412868 2.322163 42 C 9.132250 7.733844 5.761943 2.343260 1.397384 43 H 10.160499 8.897493 6.196481 2.060054 2.768323 44 H 9.587475 9.002857 4.786371 2.059392 3.266225 45 H 10.143486 8.529527 6.715467 3.284283 2.055773 46 H 8.694572 7.642532 5.175913 2.794508 2.064492 41 42 43 44 45 41 C 0.000000 42 C 1.526500 0.000000 43 H 1.095826 2.167499 0.000000 44 H 1.093003 2.192410 1.776407 0.000000 45 H 2.186748 1.093303 2.413587 2.714664 0.000000 46 H 2.167503 1.100885 3.054182 2.413081 1.775137 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2870433 0.1906399 0.1272761 Leave Link 202 at Tue Mar 13 18:26:26 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2339.7798280908 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036091653 Hartrees. Nuclear repulsion after empirical dispersion term = 2339.7762189255 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3698 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 247 GePol: Fraction of low-weight points (<1% of avg) = 6.68% GePol: Cavity surface area = 401.452 Ang**2 GePol: Cavity volume = 506.368 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084562259 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2339.7677626995 Hartrees. Leave Link 301 at Tue Mar 13 18:26:26 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= 61075 NPrTT= 188181 LenC2= 52237 LenP2D= 111595. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.82D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 18:26:30 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 18:26:30 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000047 0.000068 0.000154 Rot= 1.000000 -0.000030 0.000005 -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= -1555.75269248506 Leave Link 401 at Tue Mar 13 18:26:40 2018, MaxMem= 3087007744 cpu: 117.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2609. Iteration 1 A*A^-1 deviation from orthogonality is 1.18D-14 for 2216 638. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-09 for 3297 3286. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2177. Iteration 2 A*A^-1 deviation from orthogonality is 1.45D-14 for 1992 6. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 475. Iteration 2 A^-1*A deviation from orthogonality is 8.56D-16 for 1838 1757. E= -1556.37378359995 DIIS: error= 2.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37378359995 IErMin= 1 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-05 BMatP= 5.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=9.52D-04 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1556.37386196083 Delta-E= -0.000078360884 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37386196083 IErMin= 2 ErrMin= 7.20D-05 ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 5.77D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=1.32D-04 DE=-7.84D-05 OVMax= 4.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.15D+00 E= -1556.37386654457 Delta-E= -0.000004583735 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37386654457 IErMin= 3 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.932D-01 0.930D+00 Coeff: -0.229D-01 0.932D-01 0.930D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.07D-07 MaxDP=5.70D-05 DE=-4.58D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.33D-07 CP: 1.00D+00 1.17D+00 1.10D+00 E= -1556.37386671724 Delta-E= -0.000000172673 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37386671724 IErMin= 4 ErrMin= 8.32D-06 ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-02-0.120D+00 0.544D+00 0.572D+00 Coeff: 0.371D-02-0.120D+00 0.544D+00 0.572D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=3.42D-05 DE=-1.73D-07 OVMax= 5.11D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.18D+00 1.22D+00 6.43D-01 E= -1556.37386683387 Delta-E= -0.000000116634 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37386683387 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.413D-01 0.888D-01 0.157D+00 0.793D+00 Coeff: 0.261D-02-0.413D-01 0.888D-01 0.157D+00 0.793D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=4.90D-06 DE=-1.17D-07 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.80D-01 1.01D+00 E= -1556.37386683690 Delta-E= -0.000000003031 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37386683690 IErMin= 6 ErrMin= 5.14D-07 ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-03-0.304D-02-0.189D-01 0.147D-02 0.260D+00 0.760D+00 Coeff: 0.551D-03-0.304D-02-0.189D-01 0.147D-02 0.260D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.73D-06 DE=-3.03D-09 OVMax= 4.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.90D-01 1.07D+00 CP: 9.47D-01 E= -1556.37386683706 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37386683706 IErMin= 7 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-11 BMatP= 2.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.461D-02-0.223D-01-0.219D-01 0.137D-01 0.359D+00 Coeff-Com: 0.667D+00 Coeff: -0.109D-03 0.461D-02-0.223D-01-0.219D-01 0.137D-01 0.359D+00 Coeff: 0.667D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.26D-06 DE=-1.61D-10 OVMax= 1.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.86D-09 CP: 1.00D+00 1.18D+00 1.24D+00 6.89D-01 1.09D+00 CP: 1.06D+00 8.27D-01 E= -1556.37386683713 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37386683713 IErMin= 8 ErrMin= 4.73D-08 ErrMax= 4.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 6.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-04 0.222D-02-0.868D-02-0.955D-02-0.769D-02 0.112D+00 Coeff-Com: 0.291D+00 0.620D+00 Coeff: -0.783D-04 0.222D-02-0.868D-02-0.955D-02-0.769D-02 0.112D+00 Coeff: 0.291D+00 0.620D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.85D-09 MaxDP=2.34D-07 DE=-6.73D-11 OVMax= 5.42D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37386684 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550697704990D+03 PE=-8.337708006033D+03 EE= 2.890868671507D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.31 (included in total energy above) Leave Link 502 at Tue Mar 13 18:46:24 2018, MaxMem= 3087007744 cpu: 14122.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 18:46:25 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.48769578D+02 Leave Link 801 at Tue Mar 13 18:46:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 18:46:25 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 Tue Mar 13 18:46:25 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 18:46:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 18:46:26 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= 61075 NPrTT= 188181 LenC2= 52237 LenP2D= 111595. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 300 Leave Link 701 at Tue Mar 13 18:46:52 2018, MaxMem= 3087007744 cpu: 312.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 18:46:52 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 Tue Mar 13 18:52:40 2018, MaxMem= 3087007744 cpu: 4174.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.19926293D+00 1.47216886D+00 6.41707050D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000053237 -0.000046174 0.000047361 2 6 -0.000097856 -0.000011666 -0.000045636 3 6 -0.000077524 0.000001808 -0.000005042 4 6 -0.000125085 -0.000032815 -0.000151100 5 6 -0.000133305 0.000005509 -0.000046368 6 6 -0.000180329 -0.000027580 -0.000192872 7 6 -0.000159561 -0.000015215 -0.000151561 8 8 -0.000023852 -0.000081493 -0.000037016 9 14 0.000060953 -0.000126297 -0.000162732 10 1 0.000003400 -0.000002923 -0.000004046 11 6 -0.000058216 0.000059725 0.000109082 12 6 0.000079125 -0.000060325 0.000077724 13 6 0.000047622 0.000011360 0.000022917 14 6 0.000075163 0.000100522 0.000102423 15 6 0.000068460 0.000040415 0.000037206 16 6 0.000123406 0.000179391 0.000233568 17 6 0.000107008 0.000112811 0.000155755 18 6 0.000136920 0.000210136 0.000241105 19 1 0.000005431 0.000005894 0.000006798 20 1 -0.000002620 -0.000003188 0.000000243 21 1 0.000022397 0.000023970 0.000021956 22 1 0.000009773 0.000011247 0.000013067 23 1 0.000024180 0.000019406 0.000028526 24 1 0.000008196 -0.000005831 0.000005748 25 1 0.000010893 -0.000009166 0.000007130 26 6 -0.000001436 0.000033949 0.000197801 27 6 0.000058173 -0.000041542 0.000170977 28 1 -0.000014619 -0.000005226 -0.000016663 29 1 -0.000014238 0.000007441 0.000012252 30 1 -0.000010006 -0.000003498 -0.000018038 31 1 -0.000006015 0.000007904 0.000019255 32 1 0.000000341 0.000002476 0.000018792 33 1 0.000006291 -0.000002798 0.000013362 34 1 -0.000006552 0.000006210 0.000007133 35 1 -0.000007623 0.000009853 0.000005539 36 1 -0.000011894 0.000001880 -0.000000232 37 1 -0.000007361 -0.000009828 -0.000027959 38 1 0.000005575 -0.000000470 0.000023865 39 8 0.000055425 -0.000029295 -0.000155430 40 8 0.000008810 -0.000147147 -0.000167786 41 6 0.000046135 -0.000048999 -0.000170324 42 6 0.000013821 -0.000110700 -0.000163982 43 1 0.000003145 -0.000004150 -0.000017564 44 1 0.000007571 -0.000004690 -0.000015967 45 1 0.000001011 -0.000010404 -0.000017885 46 1 0.000002101 -0.000010487 -0.000011382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241105 RMS 0.000077881 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 18:52:40 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 500 Point Number: 56 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.762037 -0.034137 0.331554 2 6 1.728842 1.751850 0.423359 3 6 2.841999 2.490525 0.022535 4 6 0.603138 2.394086 0.928756 5 6 2.828106 3.870471 0.135011 6 6 0.596773 3.778036 1.040515 7 6 1.706275 4.512387 0.647936 8 8 0.401493 -0.604225 0.759600 9 14 -0.938102 -1.144753 -0.343445 10 1 -0.327027 -0.225992 -1.409809 11 6 3.082283 -0.713989 1.367193 12 6 2.402435 -0.637962 -1.255998 13 6 -2.601400 -0.206253 -0.428061 14 6 -3.773269 -0.653321 0.196349 15 6 -2.703519 0.936128 -1.225654 16 6 -4.986184 -0.000821 0.017848 17 6 -3.909009 1.606573 -1.400860 18 6 -5.057735 1.132617 -0.783281 19 1 -3.722969 -1.533505 0.823382 20 1 -1.816550 1.302902 -1.732270 21 1 -5.879814 -0.376652 0.502161 22 1 -3.954303 2.490586 -2.025687 23 1 -6.003302 1.641887 -0.925134 24 1 1.725681 -1.437524 -1.568371 25 1 2.382804 0.136182 -2.020809 26 6 3.731480 -1.782497 0.475770 27 6 3.801687 -1.186068 -0.932435 28 1 1.698404 5.591063 0.737937 29 1 3.718916 1.993393 -0.378480 30 1 -0.259530 1.813830 1.232085 31 1 4.713532 -2.063805 0.852898 32 1 3.109353 -2.681085 0.463572 33 1 4.538583 -0.379177 -0.949718 34 1 3.792895 0.084046 1.593580 35 1 2.673827 -1.088410 2.304740 36 1 3.689883 4.446000 -0.176186 37 1 -0.277023 4.280225 1.434423 38 1 4.105664 -1.923815 -1.673676 39 8 -0.451946 -2.501369 -1.239611 40 8 -1.489660 -2.178256 0.926860 41 6 -0.698227 -3.737473 -0.601184 42 6 -0.837898 -3.413591 0.884009 43 1 -1.626433 -4.174715 -0.986007 44 1 0.122030 -4.430680 -0.804403 45 1 -1.415042 -4.173029 1.418305 46 1 0.156181 -3.349582 1.352683 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 14.98934 # 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 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 13 18:52:40 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 1.761133 -0.034970 0.332371 2 6 0 1.725052 1.751092 0.421125 3 6 0 2.838497 2.490472 0.022390 4 6 0 0.597106 2.392738 0.922248 5 6 0 2.822680 3.870563 0.132748 6 6 0 0.588830 3.776854 1.031921 7 6 0 1.698632 4.511917 0.641502 8 8 0 0.400775 -0.606998 0.758472 9 14 0 -0.936922 -1.147046 -0.346461 10 1 0 -0.325205 -0.227468 -1.411935 11 6 0 3.079922 -0.711163 1.372146 12 6 0 2.405726 -0.640646 -1.252729 13 6 0 -2.598686 -0.205506 -0.427230 14 6 0 -3.769703 -0.649280 0.201124 15 6 0 -2.700125 0.937650 -1.223819 16 6 0 -4.981126 0.007344 0.027700 17 6 0 -3.904157 1.611962 -1.394280 18 6 0 -5.052035 1.141474 -0.772517 19 1 0 -3.719923 -1.530026 0.827402 20 1 0 -1.813816 1.302055 -1.733275 21 1 0 -5.874095 -0.365769 0.515311 22 1 0 -3.948964 2.496411 -2.018527 23 1 0 -5.996464 1.653929 -0.910455 24 1 0 1.729919 -1.440723 -1.565866 25 1 0 2.387778 0.132564 -2.018524 26 6 0 3.731547 -1.781242 0.484364 27 6 0 3.804421 -1.187753 -0.924968 28 1 0 1.689257 5.590714 0.729905 29 1 0 3.717132 1.993755 -0.375362 30 1 0 -0.265845 1.811944 1.223794 31 1 0 4.712975 -2.061197 0.864102 32 1 0 3.109984 -2.680225 0.472818 33 1 0 4.541086 -0.380662 -0.942375 34 1 0 3.789521 0.087932 1.597976 35 1 0 2.669953 -1.083723 2.309768 36 1 0 3.684687 4.446628 -0.176820 37 1 0 -0.286696 4.278623 1.422521 38 1 0 4.110218 -1.926956 -1.664004 39 8 0 -0.450180 -2.502225 -1.244716 40 8 0 -1.489306 -2.183216 0.921372 41 6 0 -0.696380 -3.739582 -0.608744 42 6 0 -0.837347 -3.418363 0.876889 43 1 0 -1.624069 -4.176571 -0.995087 44 1 0 0.124368 -4.432046 -0.812536 45 1 0 -1.414791 -4.178819 1.409400 46 1 0 0.156329 -3.355013 1.346508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788630 0.000000 3 C 2.763089 1.394788 0.000000 4 C 2.756207 1.391076 2.417256 0.000000 5 C 4.052150 2.404185 1.384586 2.785759 0.000000 6 C 4.048909 2.401621 2.781175 1.388479 2.409851 7 C 4.557812 2.769732 2.401839 2.404807 1.390557 8 O 1.536019 2.725454 4.009817 3.010612 5.128909 9 Si 2.996169 4.009302 5.255605 4.061150 6.288136 10 H 2.726255 3.387974 4.410612 3.628299 5.393429 11 C 1.810407 2.966953 3.482900 4.000123 4.753366 12 C 1.815182 2.997585 3.408390 4.147656 4.737552 13 C 4.428781 4.821068 6.085509 4.334173 6.805816 14 C 5.566394 6.000210 7.318354 5.370561 7.993320 15 C 4.823955 4.790586 5.885629 4.194594 6.398721 16 C 6.749272 6.940336 8.204418 6.132455 8.708323 17 C 6.147293 5.916337 6.945655 5.122235 7.258335 18 C 7.001718 6.908352 8.044388 6.029153 8.383231 19 H 5.702826 6.370129 7.734684 5.833852 8.512025 20 H 4.339907 4.167333 5.112604 3.748859 5.619286 21 H 7.644580 7.889043 9.182066 7.046375 9.681258 22 H 6.673815 6.221081 7.087665 5.415317 7.236811 23 H 8.036000 7.836093 8.923371 6.883299 9.153089 24 H 2.362291 3.759766 4.382442 4.708439 5.682356 25 H 2.438741 3.001787 3.150905 4.118620 4.334713 26 C 2.637252 4.062931 4.388451 5.238184 5.735204 27 C 2.661735 3.843508 3.919163 5.149659 5.260146 28 H 5.640170 3.852184 3.381247 3.384795 2.144799 29 H 2.905606 2.159089 1.084866 3.402579 2.140240 30 H 2.883464 2.147475 3.397163 1.083023 3.868757 31 H 3.619628 4.863893 4.993980 6.064758 6.268482 32 H 2.972625 4.642982 5.197374 5.679040 6.565898 33 H 3.077762 3.785969 3.474621 5.169482 4.709747 34 H 2.393996 2.900537 3.026403 3.995028 4.170128 35 H 2.415768 3.534966 4.246808 4.278748 5.413658 36 H 4.903474 3.385797 2.140623 3.867760 1.082007 37 H 4.897868 3.382060 3.863247 2.141948 3.390906 38 H 3.617088 4.854361 4.896414 6.139251 6.204618 39 O 3.669394 5.059384 6.111299 5.454650 7.295302 40 O 3.940462 5.105010 6.432839 5.029163 7.474182 41 C 4.544141 6.088634 7.190776 6.451543 8.417120 42 C 4.300691 5.787648 7.011158 5.985701 8.190115 43 H 5.511315 6.954096 8.086978 7.194832 9.262934 44 H 4.829502 6.505022 7.482303 7.057666 8.781103 45 H 5.330851 6.782267 8.030797 6.889878 9.185780 46 H 3.824468 5.421211 6.566354 5.780218 7.796896 6 7 8 9 10 6 C 0.000000 7 C 1.387229 0.000000 8 O 4.396396 5.282178 0.000000 9 Si 5.335977 6.320291 1.817130 0.000000 10 H 4.779382 5.547458 2.319862 1.534620 0.000000 11 C 5.144277 5.451822 2.750505 4.390745 4.424925 12 C 5.294813 5.535070 2.840052 3.500152 2.766596 13 C 5.305523 6.470179 3.250208 1.911670 2.477669 14 C 6.267192 7.532236 4.207768 2.927843 3.826807 15 C 4.895576 5.966898 3.991365 2.867856 2.652005 16 C 6.800153 8.080044 5.465922 4.222345 4.879066 17 C 5.546183 6.629132 5.300053 4.185037 4.024016 18 C 6.482329 7.676643 5.927412 4.727897 4.962437 19 H 6.838872 8.117905 4.223373 3.044622 4.270293 20 H 4.420820 5.317901 3.841576 2.947931 2.158394 21 H 7.693998 9.008548 6.284211 5.072348 5.875677 22 H 5.615723 6.559981 6.021885 5.014278 4.573739 23 H 7.186497 8.354111 6.987258 5.810552 5.996191 24 H 5.939166 6.348809 2.804330 2.947073 2.391489 25 H 5.081562 5.170047 3.493829 3.935331 2.803185 26 C 6.408504 6.615231 3.542320 4.784044 4.739979 27 C 6.230310 6.274903 3.841361 4.776679 4.267681 28 H 2.142951 1.082454 6.330295 7.311142 6.518955 29 H 3.866027 3.383710 4.364370 5.614775 4.727453 30 H 2.151315 3.389408 2.551899 3.416382 3.333136 31 H 7.149795 7.234752 4.552024 5.849997 5.824617 32 H 6.954329 7.331253 3.423403 4.404464 4.622644 33 H 6.066557 5.875843 4.481773 5.563365 4.891293 34 H 4.916604 4.985810 3.559676 5.257877 5.107838 35 H 5.439594 5.919270 2.789795 4.479856 4.853372 36 H 3.390277 2.149029 6.099015 7.257909 6.281076 37 H 1.082074 2.146146 4.978239 5.743690 5.323577 38 H 7.225070 7.251909 4.622840 5.274259 4.756551 39 O 6.759397 7.574523 2.885961 1.697142 2.284316 40 O 6.312948 7.420653 2.466456 1.728055 3.259510 41 C 7.800024 8.682536 3.589723 2.616849 3.621856 42 C 7.336836 8.329222 3.074206 2.581740 3.960154 43 H 8.500744 9.445029 4.462825 3.173469 4.178065 44 H 8.426375 9.197120 4.144329 3.483502 4.270817 45 H 8.212779 9.263475 4.059297 3.535966 4.975973 46 H 7.151891 8.047628 2.820837 2.989391 4.197907 11 12 13 14 15 11 C 0.000000 12 C 2.710993 0.000000 13 C 5.978297 5.090672 0.000000 14 C 6.949279 6.344264 1.401087 0.000000 15 C 6.547256 5.344303 1.397014 2.385961 0.000000 16 C 8.203919 7.524957 2.434807 1.388804 2.763103 17 C 7.863039 6.701411 2.437750 2.770669 1.390484 18 C 8.611653 7.682758 2.820017 2.408143 2.403477 19 H 6.870602 6.530048 2.141408 1.081857 3.367034 20 H 6.135582 4.670070 2.143482 3.372700 1.085302 21 H 9.001549 8.470948 3.412092 2.146522 3.846759 22 H 8.437442 7.128089 3.414063 3.854135 2.149626 23 H 9.653223 8.716595 3.903319 3.390995 3.387787 24 H 3.314616 1.093112 4.643175 5.830478 5.039737 25 H 3.561963 1.088402 5.245124 6.591865 5.212147 26 C 1.535527 2.465005 6.586790 7.591463 7.188648 27 C 2.455355 1.537237 6.497102 7.676287 6.849508 28 H 6.485373 6.578298 7.302163 8.307670 6.688402 29 H 3.282743 3.070770 6.687975 7.960570 6.558691 30 H 4.193117 4.391544 3.498305 4.402329 3.561028 31 H 2.178890 3.438361 7.653203 8.624898 8.264777 32 H 2.164926 2.762856 6.286751 7.178346 7.051593 33 H 2.757035 2.173401 7.160475 8.393388 7.365616 34 H 1.092283 3.251496 6.707962 7.722470 7.127415 35 H 1.089041 3.599655 6.001749 6.790014 6.738688 36 H 5.419210 5.354781 7.822137 9.037646 7.360364 37 H 6.019519 6.213317 5.373480 6.156897 4.897944 38 H 3.428975 2.174634 7.035794 8.197824 7.401385 39 O 4.745260 3.409067 3.249505 4.067320 4.110405 40 O 4.821616 4.719906 2.638331 2.841114 3.975894 41 C 5.230268 4.431838 4.017638 4.432964 5.125409 42 C 4.787401 4.771636 3.889151 4.089400 5.182448 43 H 6.303996 5.367345 4.128159 4.298423 5.231201 44 H 5.230020 4.446693 5.042532 5.522736 6.081164 45 H 5.677013 5.848243 4.534539 4.411710 5.896116 46 H 3.941826 4.379909 4.544849 4.903735 5.761325 16 17 18 19 20 16 C 0.000000 17 C 2.399310 0.000000 18 C 1.389830 1.387650 0.000000 19 H 2.143283 3.852519 3.386913 0.000000 20 H 3.848268 2.140207 3.381554 4.267435 0.000000 21 H 1.083684 3.382102 2.146174 2.468472 4.931900 22 H 3.383469 1.083486 2.145964 4.935987 2.463069 23 H 2.149951 2.147928 1.083320 4.282564 4.277311 24 H 7.048012 6.410237 7.300140 5.952855 4.484297 25 H 7.648755 6.493592 7.610601 6.940281 4.370637 26 C 8.906080 8.564293 9.342020 7.463591 6.721287 27 C 8.917492 8.214671 9.158895 7.733285 6.198153 28 H 8.727035 7.185326 8.215718 8.942801 6.060641 29 H 8.931293 7.698572 8.819434 8.317059 5.737052 30 H 5.188555 4.486827 5.228996 4.822504 3.376457 31 H 9.947564 9.635733 10.406298 8.449690 7.788250 32 H 8.537401 8.432502 9.098066 6.935151 6.705909 33 H 9.579359 8.688895 9.714614 8.526278 6.621317 34 H 8.910472 8.394578 9.214244 7.720319 6.630891 35 H 8.058367 8.012840 8.607037 6.574733 6.491712 36 H 9.738860 8.191953 9.359979 9.568548 6.522609 37 H 6.498233 5.303911 6.112966 6.773598 4.599033 38 H 9.447535 8.765095 9.703448 8.226528 6.747258 39 O 5.333521 5.373905 5.888683 3.991248 4.070718 40 O 4.217821 5.059360 5.159057 2.326186 4.393129 41 C 5.727440 6.288555 6.543949 4.010794 5.285012 42 C 5.443115 6.314088 6.424660 3.446377 5.481679 43 H 5.460867 6.234201 6.331042 3.836439 5.531389 44 H 6.817643 7.286801 7.606634 5.088191 6.122438 45 H 5.670256 6.898602 6.804104 3.559278 6.330531 46 H 6.279979 6.976410 7.199703 4.315713 5.920711 21 22 23 24 25 21 H 0.000000 22 H 4.280016 0.000000 23 H 2.475270 2.475855 0.000000 24 H 7.956623 6.925001 8.348858 0.000000 25 H 8.656049 6.763288 8.592897 1.764344 0.000000 26 C 9.709422 9.140734 10.410577 2.885465 3.425320 27 C 9.819558 8.653549 10.204544 2.185932 2.223956 28 H 9.629643 6.994149 8.789731 7.396845 6.150869 29 H 9.917272 7.856315 9.734257 4.142699 2.816238 30 H 6.057792 4.954443 6.117187 4.727062 4.513829 31 H 10.727636 10.203456 11.473591 3.897223 4.304493 32 H 9.277510 9.101269 10.179673 2.756297 3.826245 33 H 10.516704 9.028654 10.732220 3.068408 2.461348 34 H 9.734653 8.874909 10.223017 4.072915 3.878910 35 H 8.759925 8.681103 9.642166 4.003954 4.504785 36 H 10.724202 8.091221 10.102577 6.357001 4.866723 37 H 7.322051 5.331913 6.703227 6.760777 6.015263 38 H 10.337950 9.200123 10.748748 2.431435 2.708156 39 O 6.089416 6.150336 6.938776 2.445967 3.949037 40 O 4.763861 6.049118 6.196269 4.135342 5.388655 41 C 6.281310 7.173173 7.567819 3.476746 5.147138 42 C 5.900670 7.283553 7.452465 4.058197 5.603028 43 H 5.904764 7.140115 7.288328 4.365763 5.975866 44 H 7.367452 8.127113 8.632107 3.477545 5.235752 45 H 5.934993 7.920317 7.771384 5.122360 6.693147 46 H 6.781775 7.900383 8.248651 3.823952 5.335353 26 27 28 29 30 26 C 0.000000 27 C 1.530933 0.000000 28 H 7.653559 7.291100 0.000000 29 H 3.871684 3.229811 4.274577 0.000000 30 H 5.425577 5.493853 4.283159 4.295866 0.000000 31 H 1.088933 2.188411 8.228767 4.355526 6.318168 32 H 1.092998 2.159518 8.396010 4.788959 5.669195 33 H 2.156980 1.092875 6.825450 2.576482 5.710201 34 H 2.176535 2.827160 5.953593 2.744351 4.422468 35 H 2.223874 3.429483 6.928625 4.216323 4.264169 36 H 6.263045 5.685096 2.472412 2.461109 4.950756 37 H 7.331328 7.220055 2.470969 4.948095 2.474759 38 H 2.186346 1.089085 8.252709 4.145731 6.439618 39 O 4.582180 4.464493 8.600696 6.191615 4.973889 40 O 5.254509 5.694160 8.400828 6.799677 4.189227 41 C 4.963518 5.183535 9.723049 7.239110 5.861997 42 C 4.869192 5.456034 9.357820 7.183484 5.272862 43 H 6.050537 6.197293 10.457226 8.184461 6.529204 44 H 4.660520 4.907226 10.260786 7.374958 6.579234 45 H 5.752292 6.452590 10.273296 8.223301 6.102768 46 H 4.000279 4.813023 9.097038 6.652328 5.185627 31 32 33 34 35 31 H 0.000000 32 H 1.762350 0.000000 33 H 2.473278 3.055948 0.000000 34 H 2.451549 3.064383 2.690318 0.000000 35 H 2.686884 2.473223 3.817312 1.769988 0.000000 36 H 6.670283 7.179440 4.962078 4.707348 6.147974 37 H 8.093321 7.801598 7.114010 5.848779 6.187385 38 H 2.602432 2.476669 1.759949 3.847483 4.310019 39 O 5.594621 3.956814 5.431867 5.724061 4.937786 40 O 6.203745 4.647762 6.564174 5.786356 4.520615 41 C 5.852125 4.096391 6.230947 6.296251 5.186858 42 C 5.713854 4.036030 6.439324 5.849955 4.450262 43 H 6.934660 5.177359 7.240224 7.363213 6.239102 44 H 5.430226 3.692548 5.994829 6.298739 5.238325 45 H 6.506242 4.857629 7.445087 6.732428 5.203404 46 H 4.761270 3.153213 5.771641 5.011705 3.522064 36 37 38 39 40 36 H 0.000000 37 H 4.284623 0.000000 38 H 6.558610 8.207843 0.000000 39 O 8.156230 7.288400 4.615622 0.000000 40 O 8.481218 6.591873 6.172885 2.423528 0.000000 41 C 9.294856 8.281636 5.244289 1.412844 2.322124 42 C 9.133300 7.735924 5.758370 2.343164 1.397361 43 H 10.159331 8.895150 6.195988 2.060040 2.768472 44 H 9.587015 9.002234 4.784085 2.059392 3.266132 45 H 10.144906 8.532356 6.711365 3.284170 2.055762 46 H 8.696863 7.646858 5.170664 2.794556 2.064452 41 42 43 44 45 41 C 0.000000 42 C 1.526486 0.000000 43 H 1.095822 2.167511 0.000000 44 H 1.093007 2.192397 1.776408 0.000000 45 H 2.186766 1.093299 2.413578 2.714799 0.000000 46 H 2.167490 1.100884 3.054151 2.412984 1.775114 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867172 0.1910902 0.1273646 Leave Link 202 at Tue Mar 13 18:52:41 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2340.1043674168 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036114787 Hartrees. Nuclear repulsion after empirical dispersion term = 2340.1007559381 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3695 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 = 240 GePol: Fraction of low-weight points (<1% of avg) = 6.50% GePol: Cavity surface area = 401.425 Ang**2 GePol: Cavity volume = 506.409 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084533245 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2340.0923026135 Hartrees. Leave Link 301 at Tue Mar 13 18:52:42 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= 61075 NPrTT= 188181 LenC2= 52250 LenP2D= 111624. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.82D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 18:52:45 2018, MaxMem= 3087007744 cpu: 40.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 18:52:45 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000043 0.000069 0.000146 Rot= 1.000000 -0.000027 0.000004 -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= -1555.75273475544 Leave Link 401 at Tue Mar 13 18:52:55 2018, MaxMem= 3087007744 cpu: 117.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2354. Iteration 1 A*A^-1 deviation from orthogonality is 8.61D-15 for 3078 2525. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-09 for 3286 3285. Iteration 2 A*A^-1 deviation from unit magnitude is 9.99D-15 for 1976. Iteration 2 A*A^-1 deviation from orthogonality is 1.09D-14 for 1842 350. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 2147. Iteration 2 A^-1*A deviation from orthogonality is 8.64D-16 for 1803 1695. E= -1556.37385629900 DIIS: error= 2.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37385629900 IErMin= 1 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-05 BMatP= 5.75D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=9.27D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1556.37393430414 Delta-E= -0.000078005142 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37393430414 IErMin= 2 ErrMin= 7.03D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 5.75D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.29D-04 DE=-7.80D-05 OVMax= 4.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.15D+00 E= -1556.37393886253 Delta-E= -0.000004558391 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37393886253 IErMin= 3 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.836D-01 0.938D+00 Coeff: -0.220D-01 0.836D-01 0.938D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=5.82D-05 DE=-4.56D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.21D-07 CP: 1.00D+00 1.18D+00 1.10D+00 E= -1556.37393903426 Delta-E= -0.000000171735 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37393903426 IErMin= 4 ErrMin= 7.71D-06 ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-02-0.120D+00 0.546D+00 0.570D+00 Coeff: 0.370D-02-0.120D+00 0.546D+00 0.570D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=3.21D-05 DE=-1.72D-07 OVMax= 5.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.18D+00 1.22D+00 6.38D-01 E= -1556.37393914636 Delta-E= -0.000000112098 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37393914636 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.415D-01 0.905D-01 0.161D+00 0.788D+00 Coeff: 0.262D-02-0.415D-01 0.905D-01 0.161D+00 0.788D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=4.90D-06 DE=-1.12D-07 OVMax= 1.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.04D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.76D-01 1.01D+00 E= -1556.37393914926 Delta-E= -0.000000002899 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37393914926 IErMin= 6 ErrMin= 5.17D-07 ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-03-0.308D-02-0.189D-01 0.229D-02 0.259D+00 0.760D+00 Coeff: 0.555D-03-0.308D-02-0.189D-01 0.229D-02 0.259D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.78D-06 DE=-2.90D-09 OVMax= 4.31D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.18D+00 1.24D+00 6.86D-01 1.07D+00 CP: 9.53D-01 E= -1556.37393914953 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37393914953 IErMin= 7 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-11 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.460D-02-0.224D-01-0.218D-01 0.136D-01 0.355D+00 Coeff-Com: 0.671D+00 Coeff: -0.108D-03 0.460D-02-0.224D-01-0.218D-01 0.136D-01 0.355D+00 Coeff: 0.671D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.30D-06 DE=-2.70D-10 OVMax= 1.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.94D-09 CP: 1.00D+00 1.18D+00 1.24D+00 6.85D-01 1.09D+00 CP: 1.06D+00 8.30D-01 E= -1556.37393914964 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 4.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37393914964 IErMin= 8 ErrMin= 4.47D-08 ErrMax= 4.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 6.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-04 0.223D-02-0.880D-02-0.963D-02-0.760D-02 0.112D+00 Coeff-Com: 0.295D+00 0.616D+00 Coeff: -0.786D-04 0.223D-02-0.880D-02-0.963D-02-0.760D-02 0.112D+00 Coeff: 0.295D+00 0.616D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=2.54D-07 DE=-1.05D-10 OVMax= 5.33D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37393915 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550697614550D+03 PE=-8.338356324308D+03 EE= 2.891192467994D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.30 (included in total energy above) Leave Link 502 at Tue Mar 13 19:12:38 2018, MaxMem= 3087007744 cpu: 14127.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 19:12:39 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.48209393D+02 Leave Link 801 at Tue Mar 13 19:12:39 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 19:12:39 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 Tue Mar 13 19:12:40 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 19:12:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 19:12:40 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= 61075 NPrTT= 188181 LenC2= 52250 LenP2D= 111624. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Tue Mar 13 19:13:06 2018, MaxMem= 3087007744 cpu: 311.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 19:13:06 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 Tue Mar 13 19:18:53 2018, MaxMem= 3087007744 cpu: 4162.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.19663506D+00 1.47460524D+00 6.47020440D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000045853 -0.000049709 0.000050150 2 6 -0.000098001 -0.000012395 -0.000044139 3 6 -0.000077627 0.000001307 -0.000003239 4 6 -0.000124229 -0.000037165 -0.000153053 5 6 -0.000136525 0.000005791 -0.000045262 6 6 -0.000182327 -0.000030755 -0.000194875 7 6 -0.000161800 -0.000018287 -0.000153386 8 8 -0.000017555 -0.000085729 -0.000030653 9 14 0.000063068 -0.000117671 -0.000150218 10 1 0.000003813 -0.000002588 -0.000003318 11 6 -0.000051397 0.000060159 0.000105655 12 6 0.000077996 -0.000061134 0.000076852 13 6 0.000050952 0.000015859 0.000021152 14 6 0.000070401 0.000096244 0.000098635 15 6 0.000068733 0.000041811 0.000040698 16 6 0.000123356 0.000175490 0.000223866 17 6 0.000111537 0.000114221 0.000152645 18 6 0.000133149 0.000203293 0.000237230 19 1 0.000004569 0.000006344 0.000005623 20 1 0.000000529 -0.000001549 -0.000000303 21 1 0.000019174 0.000021790 0.000022049 22 1 0.000010719 0.000010455 0.000013583 23 1 0.000024549 0.000017768 0.000028373 24 1 0.000007894 -0.000005954 0.000005782 25 1 0.000010510 -0.000008960 0.000006767 26 6 0.000003531 0.000034942 0.000192952 27 6 0.000058785 -0.000040601 0.000165771 28 1 -0.000014836 -0.000005800 -0.000016961 29 1 -0.000015531 0.000008216 0.000013221 30 1 -0.000009157 -0.000003795 -0.000018813 31 1 -0.000005211 0.000008008 0.000018666 32 1 0.000000769 0.000002755 0.000018573 33 1 0.000006204 -0.000002703 0.000012756 34 1 -0.000006135 0.000006059 0.000006603 35 1 -0.000006905 0.000009872 0.000005588 36 1 -0.000012836 0.000001781 0.000000188 37 1 -0.000006218 -0.000010964 -0.000029015 38 1 0.000005540 -0.000000329 0.000023320 39 8 0.000049786 -0.000023954 -0.000151122 40 8 0.000008953 -0.000140956 -0.000160396 41 6 0.000037321 -0.000044569 -0.000168127 42 6 0.000009237 -0.000107586 -0.000161348 43 1 0.000001986 -0.000003533 -0.000017233 44 1 0.000006875 -0.000004810 -0.000016174 45 1 0.000000325 -0.000010068 -0.000017617 46 1 0.000001881 -0.000010601 -0.000011446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237230 RMS 0.000076494 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 19:18:54 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 57 Step number 1 out of a maximum of 500 Point Number: 57 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761133 -0.034970 0.332371 2 6 1.725052 1.751092 0.421125 3 6 2.838497 2.490472 0.022390 4 6 0.597106 2.392738 0.922248 5 6 2.822680 3.870563 0.132748 6 6 0.588830 3.776854 1.031921 7 6 1.698632 4.511917 0.641502 8 8 0.400775 -0.606998 0.758472 9 14 -0.936922 -1.147046 -0.346461 10 1 -0.325205 -0.227468 -1.411935 11 6 3.079922 -0.711163 1.372146 12 6 2.405726 -0.640646 -1.252729 13 6 -2.598686 -0.205506 -0.427230 14 6 -3.769703 -0.649280 0.201124 15 6 -2.700125 0.937650 -1.223819 16 6 -4.981126 0.007344 0.027700 17 6 -3.904157 1.611962 -1.394280 18 6 -5.052035 1.141474 -0.772517 19 1 -3.719923 -1.530026 0.827402 20 1 -1.813816 1.302055 -1.733275 21 1 -5.874095 -0.365769 0.515311 22 1 -3.948964 2.496411 -2.018527 23 1 -5.996464 1.653929 -0.910455 24 1 1.729919 -1.440723 -1.565866 25 1 2.387778 0.132564 -2.018524 26 6 3.731547 -1.781242 0.484364 27 6 3.804421 -1.187753 -0.924968 28 1 1.689257 5.590714 0.729905 29 1 3.717132 1.993755 -0.375362 30 1 -0.265845 1.811944 1.223794 31 1 4.712975 -2.061197 0.864102 32 1 3.109984 -2.680225 0.472818 33 1 4.541086 -0.380662 -0.942375 34 1 3.789521 0.087932 1.597976 35 1 2.669953 -1.083723 2.309768 36 1 3.684687 4.446628 -0.176820 37 1 -0.286696 4.278623 1.422521 38 1 4.110218 -1.926956 -1.664004 39 8 -0.450180 -2.502225 -1.244716 40 8 -1.489306 -2.183216 0.921372 41 6 -0.696380 -3.739582 -0.608744 42 6 -0.837347 -3.418363 0.876889 43 1 -1.624069 -4.176571 -0.995087 44 1 0.124368 -4.432046 -0.812536 45 1 -1.414791 -4.178819 1.409400 46 1 0.156329 -3.355013 1.346508 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 15.25846 # 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 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 13 19:18:54 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 1.760343 -0.035881 0.333239 2 6 0 1.721246 1.750243 0.418886 3 6 0 2.834960 2.490402 0.022334 4 6 0 0.590958 2.391220 0.915559 5 6 0 2.817093 3.870637 0.130485 6 6 0 0.580653 3.775500 1.023085 7 6 0 1.690732 4.511351 0.634912 8 8 0 0.400259 -0.609951 0.757536 9 14 0 -0.935690 -1.149222 -0.349286 10 1 0 -0.323237 -0.228730 -1.413736 11 6 0 3.077813 -0.708279 1.377029 12 6 0 2.409020 -0.643398 -1.249445 13 6 0 -2.595922 -0.204687 -0.426344 14 6 0 -3.766130 -0.645335 0.205710 15 6 0 -2.696620 0.939331 -1.221807 16 6 0 -4.976036 0.015373 0.037294 17 6 0 -3.899183 1.617443 -1.387625 18 6 0 -5.046243 1.150292 -0.761878 19 1 0 -3.716916 -1.526734 0.831105 20 1 0 -1.810933 1.301488 -1.733925 21 1 0 -5.868366 -0.355133 0.528032 22 1 0 -3.943466 2.502393 -2.011202 23 1 0 -5.989514 1.665890 -0.895974 24 1 0 1.734173 -1.444026 -1.563277 25 1 0 2.392648 0.128870 -2.016225 26 6 0 3.731834 -1.779915 0.492868 27 6 0 3.807203 -1.189417 -0.917610 28 1 0 1.679759 5.590268 0.721659 29 1 0 3.715396 1.994157 -0.372008 30 1 0 -0.272275 1.809831 1.215215 31 1 0 4.712685 -2.058441 0.875125 32 1 0 3.110882 -2.679326 0.482077 33 1 0 4.543598 -0.382091 -0.935253 34 1 0 3.786372 0.091925 1.602193 35 1 0 2.666451 -1.078968 2.314776 36 1 0 3.679310 4.447299 -0.177385 37 1 0 -0.296677 4.276789 1.410247 38 1 0 4.114776 -1.930083 -1.654439 39 8 0 -0.448574 -2.502932 -1.249757 40 8 0 -1.488946 -2.188032 0.916057 41 6 0 -0.694883 -3.741546 -0.616323 42 6 0 -0.836985 -3.423090 0.869783 43 1 0 -1.622164 -4.178068 -1.004160 44 1 0 0.126211 -4.433404 -0.820800 45 1 0 -1.414812 -4.184516 1.400483 46 1 0 0.156332 -3.360598 1.340271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788604 0.000000 3 C 2.762892 1.394793 0.000000 4 C 2.756335 1.391074 2.417278 0.000000 5 C 4.052002 2.404190 1.384581 2.785802 0.000000 6 C 4.048973 2.401598 2.781165 1.388488 2.409865 7 C 4.557760 2.769714 2.401821 2.404832 1.390558 8 O 1.536037 2.725840 4.010047 3.011372 5.129322 9 Si 2.995657 4.007030 5.253833 4.057735 6.285901 10 H 2.725879 3.384486 4.407968 3.622914 5.389908 11 C 1.810344 2.966925 3.482203 4.000538 4.752717 12 C 1.815144 2.997646 3.408746 4.147469 4.737853 13 C 4.425212 4.813948 6.079415 4.323845 6.798460 14 C 5.561439 5.991288 7.310326 5.358057 7.983639 15 C 4.820137 4.781944 5.878102 4.181445 6.389232 16 C 6.743071 6.928850 8.193756 6.116160 8.695091 17 C 6.142075 5.905111 6.935324 5.105365 7.244992 18 C 6.995419 6.895871 8.032698 6.010968 8.368312 19 H 5.698322 6.362555 7.727779 5.823683 8.503868 20 H 4.337711 4.160801 5.107082 3.738498 5.612057 21 H 7.637870 7.876974 9.170642 7.029616 9.667077 22 H 6.668783 6.209671 7.076897 5.398082 7.222471 23 H 8.029151 7.822517 8.910356 6.863699 9.136239 24 H 2.362272 3.759321 4.382422 4.707514 5.682182 25 H 2.438633 3.001565 3.150904 4.118213 4.334667 26 C 2.637027 4.063244 4.388780 5.238524 5.735574 27 C 2.661748 3.844352 3.920436 5.150311 5.261461 28 H 5.640117 3.852166 3.381229 3.384818 2.144795 29 H 2.905282 2.159084 1.084865 3.402587 2.140239 30 H 2.883760 2.147514 3.397212 1.083041 3.868818 31 H 3.619491 4.864457 4.994505 6.065456 6.269109 32 H 2.972189 4.642861 5.197459 5.678764 6.565968 33 H 3.078220 3.787639 3.476727 5.171085 4.711933 34 H 2.394029 2.900859 3.025530 3.996110 4.169423 35 H 2.415688 3.534437 4.245479 4.278748 5.412246 36 H 4.903273 3.385804 2.140622 3.867804 1.082008 37 H 4.898000 3.382047 3.863241 2.141957 3.390917 38 H 3.616935 4.855148 4.897977 6.139694 6.206310 39 O 3.670358 5.057864 6.110090 5.451784 7.293287 40 O 3.940724 5.105147 6.432935 5.029469 7.474395 41 C 4.545520 6.088438 7.190608 6.450649 8.416474 42 C 4.301996 5.788888 7.012185 5.987263 8.191295 43 H 5.512503 6.953295 8.086293 7.192967 9.261537 44 H 4.831190 6.505263 7.482465 7.057367 8.780825 45 H 5.332146 6.783786 8.032084 6.891920 9.187350 46 H 3.826317 5.423892 6.568577 5.783830 7.799615 6 7 8 9 10 6 C 0.000000 7 C 1.387238 0.000000 8 O 4.397185 5.282810 0.000000 9 Si 5.332503 6.317342 1.816763 0.000000 10 H 4.773780 5.542688 2.320172 1.534750 0.000000 11 C 5.144450 5.451538 2.750043 4.391219 4.425548 12 C 5.294712 5.535176 2.839755 3.500461 2.768423 13 C 5.294654 6.460857 3.246985 1.911662 2.478027 14 C 6.253512 7.520171 4.202924 2.928022 3.827490 15 C 4.880975 5.954459 3.988575 2.867789 2.652197 16 C 6.781381 8.063296 5.460250 4.222572 4.879919 17 C 5.526090 6.611543 5.296055 4.185077 4.024479 18 C 6.460632 7.657321 5.922116 4.728069 4.963205 19 H 6.827858 8.107997 4.218653 3.044841 4.270970 20 H 4.409254 5.308132 3.840618 2.947754 2.158085 21 H 7.674442 8.990776 6.277999 5.072628 5.876640 22 H 5.594225 6.540796 6.018350 5.014276 4.574063 23 H 7.162425 8.332252 6.981600 5.810753 5.997029 24 H 5.938294 6.348263 2.803780 2.947687 2.394210 25 H 5.081205 5.169850 3.494169 3.935739 2.804800 26 C 6.408877 6.615610 3.540940 4.784640 4.741826 27 C 6.231157 6.276028 3.840464 4.776991 4.269613 28 H 2.142959 1.082454 6.330965 7.308092 6.514034 29 H 3.866016 3.383698 4.364330 5.613729 4.726202 30 H 2.151338 3.389447 2.552865 3.412298 3.327118 31 H 7.150556 7.235473 4.550711 5.850642 5.826426 32 H 6.954101 7.331167 3.421354 4.405352 4.625224 33 H 6.068408 5.877927 4.481596 5.563672 4.892703 34 H 4.917390 4.985847 3.559752 5.258003 5.107596 35 H 5.439199 5.918246 2.789373 4.480802 4.854167 36 H 3.390297 2.149039 6.099346 7.255951 6.278072 37 H 1.082078 2.146150 4.979154 5.739850 5.317451 38 H 7.225845 7.253219 4.621473 5.274503 4.759044 39 O 6.756022 7.571576 2.886715 1.697251 2.283548 40 O 6.313352 7.420992 2.466692 1.728095 3.259705 41 C 7.798758 8.681420 3.590782 2.617144 3.621307 42 C 7.338454 8.330658 3.075244 2.581928 3.960093 43 H 8.498316 9.442872 4.463768 3.173959 4.177587 44 H 8.425707 9.196491 4.145484 3.483649 4.269995 45 H 8.214996 9.265452 4.060219 3.536136 4.975902 46 H 7.155736 8.051055 2.822258 2.989532 4.197992 11 12 13 14 15 11 C 0.000000 12 C 2.711062 0.000000 13 C 5.974699 5.091110 0.000000 14 C 6.943739 6.344285 1.401089 0.000000 15 C 6.543137 5.345404 1.397025 2.385964 0.000000 16 C 8.196526 7.525206 2.434816 1.388802 2.763109 17 C 7.856893 6.702531 2.437767 2.770665 1.390500 18 C 8.604039 7.683488 2.820040 2.408150 2.403491 19 H 6.865584 6.529629 2.141405 1.081853 3.367036 20 H 6.133273 4.671756 2.143487 3.372699 1.085294 21 H 8.993310 8.470988 3.412091 2.146510 3.846758 22 H 8.431304 7.129540 3.414079 3.854132 2.149636 23 H 9.644669 8.717403 3.903342 3.391003 3.387802 24 H 3.315432 1.093121 4.645245 5.832715 5.042710 25 H 3.561522 1.088401 5.246409 6.592946 5.214269 26 C 1.535541 2.465190 6.585346 7.588755 7.187449 27 C 2.455376 1.537260 6.497002 7.675497 6.850096 28 H 6.485041 6.578424 7.292520 8.294978 6.675400 29 H 3.281586 3.071354 6.683607 7.954490 6.553531 30 H 4.194062 4.391153 3.486020 4.387934 3.546025 31 H 2.178910 3.438462 7.651533 8.621792 8.263266 32 H 2.164961 2.763291 6.286228 7.176823 7.051593 33 H 2.757094 2.173343 7.159832 8.391822 7.365393 34 H 1.092283 3.251099 6.703478 7.715829 7.121956 35 H 1.089035 3.599953 5.997556 6.783384 6.733757 36 H 5.418301 5.355199 7.815464 9.028636 7.351812 37 H 6.019900 6.213131 5.361270 6.141280 4.881194 38 H 3.428978 2.174668 7.036951 8.198745 7.403771 39 O 4.749336 3.409356 3.251313 4.071269 4.111406 40 O 4.822599 4.719050 2.638388 2.840788 3.976096 41 C 5.235207 4.430979 4.019877 4.437885 5.126809 42 C 4.790944 4.770153 3.889977 4.091064 5.183021 43 H 6.308667 5.366982 4.131565 4.305877 5.233507 44 H 5.236312 4.445120 5.044566 5.527523 6.082389 45 H 5.680532 5.846650 4.535565 4.413840 5.896884 46 H 3.946036 4.377717 4.544843 4.903631 5.761333 16 17 18 19 20 16 C 0.000000 17 C 2.399298 0.000000 18 C 1.389836 1.387637 0.000000 19 H 2.143272 3.852510 3.386912 0.000000 20 H 3.848270 2.140219 3.381562 4.267434 0.000000 21 H 1.083676 3.382082 2.146173 2.468449 4.931897 22 H 3.383460 1.083488 2.145951 4.935980 2.463077 23 H 2.149961 2.147917 1.083320 4.282564 4.277322 24 H 7.051140 6.413903 7.303887 5.954350 4.487176 25 H 7.650315 6.496009 7.612739 6.940828 4.373194 26 C 8.902674 8.562168 9.338904 7.460723 6.721303 27 C 8.916762 8.215094 9.158711 7.732021 6.199551 28 H 8.709042 7.166381 8.194716 8.932402 6.050492 29 H 8.923234 7.691242 8.810813 8.311644 5.733666 30 H 5.170391 4.468362 5.209094 4.811005 3.365013 31 H 9.943540 9.633091 10.402520 8.446468 7.788059 32 H 8.535659 8.432023 9.096817 6.933189 6.706848 33 H 9.577434 8.688114 9.713048 8.524454 6.622113 34 H 8.901380 8.386536 9.204567 7.714530 6.627410 35 H 8.049355 8.005371 8.597735 6.568802 6.488877 36 H 9.726410 8.179629 9.345970 9.560873 6.516265 37 H 6.476192 5.279986 6.086993 6.761236 4.585979 38 H 9.449319 8.768106 9.706165 8.226544 6.750067 39 O 5.338190 5.376169 5.892590 3.995624 4.069896 40 O 4.217465 5.059430 5.158898 2.325593 4.393499 41 C 5.733230 6.291360 6.548709 4.016606 5.284581 42 C 5.444980 6.315055 6.426195 3.448429 5.481743 43 H 5.469738 6.238574 6.338330 3.845225 5.531159 44 H 6.823552 7.289570 7.611531 5.093833 6.121708 45 H 5.672712 6.899882 6.806120 3.561977 6.330692 46 H 6.279819 6.976354 7.199579 4.315595 5.920799 21 22 23 24 25 21 H 0.000000 22 H 4.280001 0.000000 23 H 2.475279 2.475840 0.000000 24 H 7.959766 6.928957 8.352976 0.000000 25 H 8.657474 6.766090 8.595233 1.764300 0.000000 26 C 9.705415 9.138860 10.407067 2.886382 3.425263 27 C 9.818480 8.654379 10.204357 2.186130 2.223915 28 H 9.610384 6.973103 8.765570 7.396296 6.150698 29 H 9.908468 7.848785 9.724586 4.143124 2.816453 30 H 6.039497 4.936300 6.096282 4.725827 4.513275 31 H 10.722890 10.201031 11.469285 3.898057 4.304277 32 H 9.275283 9.101124 10.178267 2.757674 3.826660 33 H 10.514320 9.028187 10.730433 3.068385 2.460927 34 H 9.724590 8.866644 10.212059 4.073189 3.877729 35 H 8.749829 8.673594 9.631661 4.005210 4.504598 36 H 10.710700 8.077887 10.086563 6.357041 4.866792 37 H 7.299090 5.306021 6.674117 6.759728 6.014849 38 H 10.339573 9.203770 10.751882 2.431426 2.708486 39 O 6.094893 6.152019 6.943072 2.446214 3.947961 40 O 4.763339 6.049264 6.196069 4.133902 5.388236 41 C 6.288264 7.175357 7.573089 3.475001 5.145162 42 C 5.902876 7.284342 7.454137 4.055531 5.601428 43 H 5.915461 7.143608 7.296389 4.364927 5.974337 44 H 7.374726 8.129243 8.637657 3.474650 5.232602 45 H 5.937970 7.921391 7.773600 5.119596 6.691482 46 H 6.781559 7.900340 8.248502 3.820134 5.333250 26 27 28 29 30 26 C 0.000000 27 C 1.530953 0.000000 28 H 7.653950 7.292280 0.000000 29 H 3.871938 3.231293 4.274568 0.000000 30 H 5.425952 5.494231 4.283192 4.295902 0.000000 31 H 1.088929 2.188378 8.229516 4.355856 6.318941 32 H 1.092995 2.159587 8.395933 4.789190 5.668842 33 H 2.156943 1.092870 6.827591 2.578705 5.711538 34 H 2.176548 2.826956 5.953565 2.742443 4.424203 35 H 2.223896 3.429552 6.927503 4.214640 4.265010 36 H 6.263401 5.686551 2.472420 2.461115 4.950817 37 H 7.331722 7.220814 2.470968 4.948087 2.474775 38 H 2.186349 1.089084 8.254140 4.147746 6.439572 39 O 4.586427 4.466238 8.597451 6.191357 4.970623 40 O 5.253779 5.692870 8.401216 6.799632 4.189594 41 C 4.967305 5.183909 9.721721 7.239374 5.860966 42 C 4.869928 5.454590 9.359303 7.184204 5.274627 43 H 6.054545 6.198189 10.454737 8.184468 6.527079 44 H 4.665538 4.907395 10.259955 7.375446 6.578916 45 H 5.752724 6.450861 10.275386 8.224157 6.105073 46 H 4.000108 4.810500 9.100632 6.653739 5.189671 31 32 33 34 35 31 H 0.000000 32 H 1.762316 0.000000 33 H 2.473097 3.055943 0.000000 34 H 2.451685 3.064438 2.690114 0.000000 35 H 2.686826 2.473347 3.817329 1.770025 0.000000 36 H 6.670854 7.179609 4.964309 4.706129 6.146249 37 H 8.094146 7.801313 7.115812 5.849891 6.187280 38 H 2.602434 2.476665 1.759942 3.847339 4.310070 39 O 5.599223 3.962334 5.433108 5.727275 4.943375 40 O 6.203120 4.646302 6.563563 5.787743 4.522584 41 C 5.856539 4.101053 6.231319 6.300711 5.194153 42 C 5.714993 4.035983 6.438673 5.853818 4.456117 43 H 6.939369 5.182359 7.240912 7.367372 6.245956 44 H 5.436208 3.698992 5.994960 6.304465 5.247561 45 H 6.507105 4.857053 7.444242 6.736538 5.209325 46 H 4.761547 3.151189 5.770408 5.016544 3.529333 36 37 38 39 40 36 H 0.000000 37 H 4.284638 0.000000 38 H 6.560665 8.208439 0.000000 39 O 8.154454 7.284456 4.616935 0.000000 40 O 8.481398 6.592393 6.170551 2.423280 0.000000 41 C 9.294268 8.280051 5.243272 1.412824 2.322096 42 C 9.134359 7.737711 5.755060 2.343077 1.397341 43 H 10.158058 8.892181 6.195868 2.060027 2.768614 44 H 9.586729 9.001325 4.782283 2.059394 3.266052 45 H 10.146328 8.534869 6.707560 3.284069 2.055751 46 H 8.699305 7.651130 5.165650 2.794593 2.064415 41 42 43 44 45 41 C 0.000000 42 C 1.526473 0.000000 43 H 1.095819 2.167524 0.000000 44 H 1.093011 2.192385 1.776409 0.000000 45 H 2.186784 1.093295 2.413575 2.714920 0.000000 46 H 2.167475 1.100883 3.054122 2.412891 1.775094 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864021 0.1915426 0.1274554 Leave Link 202 at Tue Mar 13 19:18:55 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2340.4399554312 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036138264 Hartrees. Nuclear repulsion after empirical dispersion term = 2340.4363416047 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3690 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 = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 401.377 Ang**2 GePol: Cavity volume = 506.436 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084504447 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2340.4278911600 Hartrees. Leave Link 301 at Tue Mar 13 19:18:56 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= 61075 NPrTT= 188181 LenC2= 52259 LenP2D= 111644. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.81D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 19:19:00 2018, MaxMem= 3087007744 cpu: 38.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 19:19:00 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000039 0.000071 0.000138 Rot= 1.000000 -0.000023 0.000005 -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= -1555.75277367966 Leave Link 401 at Tue Mar 13 19:19:10 2018, MaxMem= 3087007744 cpu: 117.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 7.81D-15 for 2432 1949. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 6.38D-10 for 3291 3279. Iteration 2 A*A^-1 deviation from unit magnitude is 1.29D-14 for 384. Iteration 2 A*A^-1 deviation from orthogonality is 1.46D-14 for 1866 180. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 1816. Iteration 2 A^-1*A deviation from orthogonality is 1.08D-15 for 2136 639. E= -1556.37392782781 DIIS: error= 2.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37392782781 IErMin= 1 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-05 BMatP= 5.75D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=8.88D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1556.37400555530 Delta-E= -0.000077727494 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37400555530 IErMin= 2 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 5.75D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=1.23D-04 DE=-7.77D-05 OVMax= 4.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.15D+00 E= -1556.37401009086 Delta-E= -0.000004535555 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37401009086 IErMin= 3 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.746D-01 0.947D+00 Coeff: -0.211D-01 0.746D-01 0.947D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=6.28D-05 DE=-4.54D-06 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.10D-07 CP: 1.00D+00 1.18D+00 1.10D+00 E= -1556.37401026200 Delta-E= -0.000000171143 Rises=F Damp=F DIIS: error= 7.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37401026200 IErMin= 4 ErrMin= 7.07D-06 ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-02-0.119D+00 0.547D+00 0.569D+00 Coeff: 0.368D-02-0.119D+00 0.547D+00 0.569D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=3.12D-05 DE=-1.71D-07 OVMax= 4.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.18D+00 1.22D+00 6.32D-01 E= -1556.37401036908 Delta-E= -0.000000107080 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37401036908 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.416D-01 0.922D-01 0.164D+00 0.783D+00 Coeff: 0.262D-02-0.416D-01 0.922D-01 0.164D+00 0.783D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=4.84D-06 DE=-1.07D-07 OVMax= 1.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.07D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.72D-01 1.00D+00 E= -1556.37401037204 Delta-E= -0.000000002961 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37401037204 IErMin= 6 ErrMin= 5.19D-07 ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03-0.311D-02-0.190D-01 0.307D-02 0.259D+00 0.760D+00 Coeff: 0.556D-03-0.311D-02-0.190D-01 0.307D-02 0.259D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=2.81D-06 DE=-2.96D-09 OVMax= 4.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.83D-01 1.06D+00 CP: 9.60D-01 E= -1556.37401037230 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37401037230 IErMin= 7 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.458D-02-0.224D-01-0.218D-01 0.135D-01 0.351D+00 Coeff-Com: 0.675D+00 Coeff: -0.108D-03 0.458D-02-0.224D-01-0.218D-01 0.135D-01 0.351D+00 Coeff: 0.675D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.31D-06 DE=-2.56D-10 OVMax= 1.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.00D-09 CP: 1.00D+00 1.18D+00 1.24D+00 6.81D-01 1.08D+00 CP: 1.06D+00 8.34D-01 E= -1556.37401037229 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37401037230 IErMin= 8 ErrMin= 4.21D-08 ErrMax= 4.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-12 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-04 0.223D-02-0.891D-02-0.971D-02-0.751D-02 0.112D+00 Coeff-Com: 0.299D+00 0.613D+00 Coeff: -0.787D-04 0.223D-02-0.891D-02-0.971D-02-0.751D-02 0.112D+00 Coeff: 0.299D+00 0.613D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=2.71D-07 DE= 1.09D-11 OVMax= 5.21D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37401037 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550697554978D+03 PE=-8.339026831371D+03 EE= 2.891527374861D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.30 (included in total energy above) Leave Link 502 at Tue Mar 13 19:38:53 2018, MaxMem= 3087007744 cpu: 14130.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 19:38:54 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.47687231D+02 Leave Link 801 at Tue Mar 13 19:38:54 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 19:38:54 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 Tue Mar 13 19:38:54 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 19:38:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 19:38:55 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= 61075 NPrTT= 188181 LenC2= 52259 LenP2D= 111644. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Tue Mar 13 19:39:21 2018, MaxMem= 3087007744 cpu: 310.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 19:39:21 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 Tue Mar 13 19:45:09 2018, MaxMem= 3087007744 cpu: 4176.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.19378292D+00 1.47682419D+00 6.51949151D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000039078 -0.000052672 0.000053046 2 6 -0.000098358 -0.000012631 -0.000042751 3 6 -0.000077494 0.000000632 -0.000000769 4 6 -0.000123341 -0.000041378 -0.000156111 5 6 -0.000139621 0.000006327 -0.000043302 6 6 -0.000184495 -0.000033434 -0.000197892 7 6 -0.000163823 -0.000021560 -0.000155359 8 8 -0.000011589 -0.000089652 -0.000024808 9 14 0.000064909 -0.000109912 -0.000138342 10 1 0.000004081 -0.000002273 -0.000002676 11 6 -0.000044948 0.000060661 0.000101665 12 6 0.000076716 -0.000061850 0.000075993 13 6 0.000055460 0.000020561 0.000019474 14 6 0.000066768 0.000090837 0.000094956 15 6 0.000070223 0.000042830 0.000045249 16 6 0.000122605 0.000171726 0.000212886 17 6 0.000116953 0.000117166 0.000150288 18 6 0.000129881 0.000195536 0.000233797 19 1 0.000003725 0.000006855 0.000004606 20 1 0.000004135 0.000000192 -0.000000907 21 1 0.000014718 0.000019293 0.000022429 22 1 0.000011696 0.000009825 0.000014270 23 1 0.000022822 0.000017228 0.000028189 24 1 0.000007761 -0.000005947 0.000005954 25 1 0.000010096 -0.000008770 0.000006434 26 6 0.000008202 0.000036047 0.000188176 27 6 0.000059317 -0.000039579 0.000160753 28 1 -0.000015002 -0.000006331 -0.000017257 29 1 -0.000017143 0.000009114 0.000014382 30 1 -0.000008306 -0.000004088 -0.000019636 31 1 -0.000004447 0.000008109 0.000018068 32 1 0.000001251 0.000003078 0.000018137 33 1 0.000006069 -0.000002590 0.000012215 34 1 -0.000005762 0.000005866 0.000006080 35 1 -0.000006204 0.000009837 0.000005713 36 1 -0.000013934 0.000001609 0.000000823 37 1 -0.000004744 -0.000012203 -0.000030329 38 1 0.000005521 -0.000000187 0.000022772 39 8 0.000044460 -0.000019548 -0.000146472 40 8 0.000008584 -0.000135395 -0.000153855 41 6 0.000029115 -0.000040481 -0.000165561 42 6 0.000004918 -0.000104714 -0.000158454 43 1 0.000001045 -0.000002879 -0.000016833 44 1 0.000006097 -0.000004844 -0.000016283 45 1 -0.000000263 -0.000009671 -0.000017347 46 1 0.000001423 -0.000010742 -0.000011409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233797 RMS 0.000075284 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 19:45:09 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 500 Point Number: 58 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.760343 -0.035881 0.333239 2 6 1.721246 1.750243 0.418886 3 6 2.834960 2.490402 0.022334 4 6 0.590958 2.391220 0.915559 5 6 2.817093 3.870637 0.130485 6 6 0.580653 3.775500 1.023085 7 6 1.690732 4.511351 0.634912 8 8 0.400259 -0.609951 0.757536 9 14 -0.935690 -1.149222 -0.349286 10 1 -0.323237 -0.228730 -1.413736 11 6 3.077813 -0.708279 1.377029 12 6 2.409020 -0.643398 -1.249445 13 6 -2.595922 -0.204687 -0.426344 14 6 -3.766130 -0.645335 0.205710 15 6 -2.696620 0.939331 -1.221807 16 6 -4.976036 0.015373 0.037294 17 6 -3.899183 1.617443 -1.387625 18 6 -5.046243 1.150292 -0.761878 19 1 -3.716916 -1.526734 0.831105 20 1 -1.810933 1.301488 -1.733925 21 1 -5.868366 -0.355133 0.528032 22 1 -3.943466 2.502393 -2.011202 23 1 -5.989514 1.665890 -0.895974 24 1 1.734173 -1.444026 -1.563277 25 1 2.392648 0.128870 -2.016225 26 6 3.731834 -1.779915 0.492868 27 6 3.807203 -1.189417 -0.917610 28 1 1.679759 5.590268 0.721659 29 1 3.715396 1.994157 -0.372008 30 1 -0.272275 1.809831 1.215215 31 1 4.712685 -2.058441 0.875125 32 1 3.110882 -2.679326 0.482077 33 1 4.543598 -0.382091 -0.935253 34 1 3.786372 0.091925 1.602193 35 1 2.666451 -1.078968 2.314776 36 1 3.679310 4.447299 -0.177385 37 1 -0.296677 4.276789 1.410247 38 1 4.114776 -1.930083 -1.654439 39 8 -0.448574 -2.502932 -1.249757 40 8 -1.488946 -2.188032 0.916057 41 6 -0.694883 -3.741546 -0.616323 42 6 -0.836985 -3.423090 0.869783 43 1 -1.622164 -4.178068 -1.004160 44 1 0.126211 -4.433404 -0.820800 45 1 -1.414812 -4.184516 1.400483 46 1 0.156332 -3.360598 1.340271 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 15.52758 # 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 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 13 19:45:10 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 1.759660 -0.036865 0.334155 2 6 0 1.717426 1.749308 0.416643 3 6 0 2.831401 2.490316 0.022399 4 6 0 0.584686 2.389541 0.908662 5 6 0 2.811366 3.870694 0.128260 6 6 0 0.572242 3.773983 1.013978 7 6 0 1.682587 4.510692 0.628170 8 8 0 0.399937 -0.613072 0.756785 9 14 0 -0.934409 -1.151289 -0.351921 10 1 0 -0.321129 -0.229805 -1.415228 11 6 0 3.075953 -0.705344 1.381827 12 6 0 2.412305 -0.646206 -1.246154 13 6 0 -2.593101 -0.203797 -0.425395 14 6 0 -3.762562 -0.641502 0.210084 15 6 0 -2.692986 0.941184 -1.219591 16 6 0 -4.970929 0.023240 0.046588 17 6 0 -3.894071 1.623035 -1.380869 18 6 0 -5.040361 1.159061 -0.751379 19 1 0 -3.713967 -1.523651 0.834462 20 1 0 -1.807871 1.301226 -1.734170 21 1 0 -5.862662 -0.344791 0.540252 22 1 0 -3.937782 2.508569 -2.003659 23 1 0 -5.982458 1.677766 -0.881705 24 1 0 1.738436 -1.447426 -1.560609 25 1 0 2.397397 0.125110 -2.013919 26 6 0 3.732334 -1.778513 0.501261 27 6 0 3.810028 -1.191043 -0.910378 28 1 0 1.669927 5.589728 0.713208 29 1 0 3.713726 1.994598 -0.368363 30 1 0 -0.278835 1.807505 1.206297 31 1 0 4.712656 -2.055541 0.885944 32 1 0 3.112036 -2.678381 0.491314 33 1 0 4.546107 -0.383443 -0.928355 34 1 0 3.783446 0.096018 1.606224 35 1 0 2.663322 -1.074155 2.319749 36 1 0 3.673783 4.448008 -0.177822 37 1 0 -0.306974 4.274735 1.397551 38 1 0 4.119336 -1.933168 -1.645005 39 8 0 -0.447118 -2.503510 -1.254717 40 8 0 -1.488595 -2.192709 0.910913 41 6 0 -0.693719 -3.743377 -0.623892 42 6 0 -0.836817 -3.427771 0.862715 43 1 0 -1.620692 -4.179235 -1.013201 44 1 0 0.127585 -4.434760 -0.829149 45 1 0 -1.415109 -4.190114 1.391579 46 1 0 0.156180 -3.366324 1.334011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788576 0.000000 3 C 2.762692 1.394798 0.000000 4 C 2.756460 1.391072 2.417302 0.000000 5 C 4.051851 2.404193 1.384576 2.785847 0.000000 6 C 4.049035 2.401575 2.781155 1.388497 2.409881 7 C 4.557704 2.769693 2.401802 2.404858 1.390558 8 O 1.536058 2.726227 4.010281 3.012123 5.129735 9 Si 2.995103 4.004545 5.251926 4.053911 6.283447 10 H 2.725298 3.380584 4.405028 3.616896 5.385997 11 C 1.810278 2.966900 3.481393 4.001076 4.752006 12 C 1.815108 2.997706 3.409200 4.147190 4.738212 13 C 4.421686 4.806692 6.073219 4.313171 6.790897 14 C 5.556610 5.982383 7.302318 5.345446 7.973903 15 C 4.816302 4.773056 5.870366 4.167773 6.379391 16 C 6.736997 6.917394 8.183117 6.099787 8.681802 17 C 6.136876 5.893716 6.924833 5.088098 7.231344 18 C 6.989199 6.883338 8.020948 5.992576 8.353223 19 H 5.693982 6.355066 7.720960 5.813518 8.495743 20 H 4.335404 4.153852 5.101207 3.727374 5.604298 21 H 7.631322 7.865002 9.159297 7.012887 9.652917 22 H 6.663742 6.198041 7.065910 5.380380 7.207736 23 H 8.022385 7.808908 8.897289 6.843933 9.119227 24 H 2.362258 3.758866 4.382499 4.706459 5.682064 25 H 2.438524 3.001335 3.151055 4.117651 4.334708 26 C 2.636799 4.063563 4.389066 5.238926 5.735926 27 C 2.661765 3.845209 3.921758 5.150953 5.262819 28 H 5.640061 3.852146 3.381211 3.384840 2.144790 29 H 2.904953 2.159078 1.084864 3.402597 2.140239 30 H 2.884059 2.147556 3.397265 1.083061 3.868883 31 H 3.619352 4.865031 4.994963 6.066252 6.269709 32 H 2.971738 4.642731 5.197506 5.678514 6.566018 33 H 3.078691 3.789339 3.478885 5.172711 4.714174 34 H 2.394061 2.901192 3.024493 3.997363 4.168632 35 H 2.415607 3.533904 4.243999 4.278912 5.410737 36 H 4.903069 3.385810 2.140620 3.867850 1.082008 37 H 4.898130 3.382034 3.863236 2.141967 3.390928 38 H 3.616782 4.855945 4.899615 6.140096 6.208064 39 O 3.671337 5.056200 6.108847 5.448557 7.291147 40 O 3.940998 5.105132 6.432927 5.029465 7.474427 41 C 4.546994 6.088179 7.190486 6.449475 8.415785 42 C 4.303406 5.790102 7.013252 5.988648 8.192451 43 H 5.513744 6.952345 8.085574 7.190693 9.259990 44 H 4.833055 6.505559 7.482810 7.056913 8.780654 45 H 5.333552 6.785279 8.033408 6.893783 9.188889 46 H 3.828335 5.426670 6.570949 5.787445 7.802453 6 7 8 9 10 6 C 0.000000 7 C 1.387246 0.000000 8 O 4.397964 5.283435 0.000000 9 Si 5.328600 6.314054 1.816421 0.000000 10 H 4.767543 5.537388 2.320446 1.534883 0.000000 11 C 5.144730 5.451284 2.749591 4.391782 4.426039 12 C 5.294535 5.535267 2.839451 3.500750 2.770133 13 C 5.283363 6.451195 3.243969 1.911649 2.478367 14 C 6.239654 7.507965 4.198344 2.928171 3.828132 15 C 4.865727 5.941486 3.985969 2.867732 2.652394 16 C 6.762445 8.046411 5.454858 4.222775 4.880735 17 C 5.505436 6.593475 5.292282 4.185118 4.024937 18 C 6.438603 7.637710 5.917082 4.728227 4.963949 19 H 6.816799 8.098065 4.214190 3.045013 4.271591 20 H 4.396792 5.297605 3.839767 2.947605 2.157818 21 H 7.654849 8.972972 6.272082 5.072878 5.877560 22 H 5.572049 6.521010 6.015023 5.014285 4.574398 23 H 7.138056 8.310121 6.976214 5.810941 5.997843 24 H 5.937307 6.347680 2.803219 2.948342 2.396987 25 H 5.080711 5.169615 3.494504 3.936033 2.806204 26 C 6.409312 6.616017 3.539550 4.785376 4.743627 27 C 6.232004 6.277174 3.839557 4.777356 4.271452 28 H 2.142966 1.082455 6.331627 7.304681 6.508572 29 H 3.866005 3.383687 4.364298 5.612667 4.724822 30 H 2.151361 3.389488 2.553818 3.407680 3.320363 31 H 7.151417 7.236241 4.549389 5.851437 5.828181 32 H 6.953900 7.331087 3.419277 4.406446 4.627856 33 H 6.070292 5.880058 4.481423 5.563984 4.893939 34 H 4.918334 4.985935 3.559844 5.258162 5.107139 35 H 5.438943 5.917246 2.788972 4.481901 4.854887 36 H 3.390318 2.149050 6.099680 7.253818 6.274746 37 H 1.082082 2.146153 4.980056 5.735509 5.310631 38 H 7.226592 7.254544 4.620084 5.274821 4.761509 39 O 6.752258 7.568351 2.887455 1.697349 2.282843 40 O 6.313405 7.421046 2.466893 1.728128 3.259892 41 C 7.797178 8.680101 3.591819 2.617408 3.620805 42 C 7.339863 8.331963 3.076250 2.582099 3.960044 43 H 8.495416 9.440370 4.464674 3.174387 4.177139 44 H 8.424862 9.195811 4.146645 3.483785 4.269248 45 H 8.216994 9.267283 4.061106 3.536286 4.975842 46 H 7.159575 8.054534 2.823651 2.989671 4.198082 11 12 13 14 15 11 C 0.000000 12 C 2.711127 0.000000 13 C 5.971246 5.091509 0.000000 14 C 6.938468 6.344259 1.401091 0.000000 15 C 6.539043 5.346448 1.397034 2.385970 0.000000 16 C 8.189384 7.525389 2.434826 1.388800 2.763124 17 C 7.850801 6.703580 2.437779 2.770659 1.390517 18 C 8.596576 7.684140 2.820058 2.408154 2.403510 19 H 6.860921 6.529171 2.141400 1.081849 3.367038 20 H 6.130864 4.673385 2.143495 3.372704 1.085289 21 H 8.985381 8.470960 3.412093 2.146501 3.846768 22 H 8.425154 7.130920 3.414090 3.854128 2.149646 23 H 9.636265 8.718126 3.903363 3.391010 3.387824 24 H 3.316258 1.093130 4.647315 5.834882 5.045716 25 H 3.561065 1.088400 5.247539 6.593859 5.216218 26 C 1.535554 2.465372 6.584038 7.586241 7.186295 27 C 2.455396 1.537277 6.496916 7.674734 6.850634 28 H 6.484743 6.578533 7.282497 8.282107 6.661808 29 H 3.280184 3.072143 6.679241 7.948491 6.548300 30 H 4.195214 4.390609 3.473267 4.373377 3.530378 31 H 2.178929 3.438558 7.650010 8.618910 8.261790 32 H 2.164992 2.763721 6.285898 7.175518 7.051718 33 H 2.757158 2.173282 7.159158 8.390269 7.365048 34 H 1.092283 3.250690 6.699084 7.709435 7.116440 35 H 1.089029 3.600252 5.993607 6.777157 6.728934 36 H 5.417282 5.355715 7.808612 9.019580 7.342946 37 H 6.020434 6.212835 5.348528 6.125402 4.863646 38 H 3.428981 2.174697 7.038110 8.199638 7.406120 39 O 4.753608 3.409685 3.252952 4.074909 4.112307 40 O 4.823806 4.718223 2.638451 2.840481 3.976291 41 C 5.240513 4.430244 4.021901 4.442403 5.128064 42 C 4.794878 4.768776 3.890729 4.092579 5.183544 43 H 6.313679 5.366714 4.134635 4.312724 5.235561 44 H 5.243075 4.443757 5.046405 5.531912 6.083489 45 H 5.684483 5.845170 4.536494 4.415780 5.897575 46 H 3.950718 4.375658 4.544847 4.903510 5.761359 16 17 18 19 20 16 C 0.000000 17 C 2.399291 0.000000 18 C 1.389842 1.387627 0.000000 19 H 2.143262 3.852501 3.386910 0.000000 20 H 3.848283 2.140238 3.381580 4.267435 0.000000 21 H 1.083669 3.382069 2.146174 2.468433 4.931907 22 H 3.383454 1.083489 2.145939 4.935972 2.463092 23 H 2.149971 2.147911 1.083323 4.282564 4.277343 24 H 7.054184 6.417568 7.307579 5.955743 4.490156 25 H 7.651686 6.498239 7.614677 6.941214 4.375589 26 C 8.899429 8.560082 9.335879 7.458108 6.721296 27 C 8.916023 8.215445 9.158474 7.730821 6.200872 28 H 8.690865 7.146879 8.173358 8.921949 6.039535 29 H 8.915249 7.683867 8.802207 8.306352 5.730115 30 H 5.152113 4.449425 5.188940 4.799478 3.352702 31 H 9.939702 9.630479 10.398838 8.443550 7.787821 32 H 8.534100 8.431654 9.095703 6.931484 6.707871 33 H 9.575483 8.687194 9.711385 8.522700 6.622724 34 H 8.892517 8.378471 9.194994 7.709095 6.623714 35 H 8.040729 7.998050 8.588702 6.563378 6.486005 36 H 9.713907 8.167020 9.331798 9.553235 6.509454 37 H 6.453897 5.255320 6.060550 6.748774 4.571884 38 H 9.451028 8.771035 9.708784 8.226548 6.752853 39 O 5.342539 5.378269 5.896241 3.999637 4.069096 40 O 4.217125 5.059494 5.158742 2.325030 4.393857 41 C 5.738596 6.293938 6.553125 4.021925 5.284134 42 C 5.446689 6.315941 6.427605 3.450284 5.481803 43 H 5.477960 6.242578 6.345084 3.853282 5.530848 44 H 6.829021 7.292119 7.616071 5.098988 6.120995 45 H 5.674963 6.901045 6.807965 3.564428 6.330828 46 H 6.279638 6.976304 7.199444 4.315441 5.920916 21 22 23 24 25 21 H 0.000000 22 H 4.279990 0.000000 23 H 2.475288 2.475826 0.000000 24 H 7.962795 6.932939 8.357030 0.000000 25 H 8.658705 6.768713 8.597362 1.764253 0.000000 26 C 9.701600 9.136979 10.403637 2.887310 3.425196 27 C 9.817402 8.655111 10.204100 2.186327 2.223867 28 H 9.591054 6.951353 8.741064 7.395706 6.150486 29 H 9.899774 7.841169 9.714931 4.143760 2.817013 30 H 6.021222 4.917642 6.075187 4.724376 4.512478 31 H 10.718373 10.198578 11.465062 3.898898 4.304053 32 H 9.273254 9.101059 10.176985 2.759061 3.827070 33 H 10.511935 9.027535 10.728534 3.068358 2.460494 34 H 9.714835 8.858274 10.201206 4.073465 3.876521 35 H 8.740193 8.666161 9.621429 4.006485 4.504402 36 H 10.697212 8.064182 10.070387 6.357186 4.867018 37 H 7.276032 5.279237 6.644575 6.758516 6.014244 38 H 10.341111 9.207324 10.754893 2.431410 2.708815 39 O 6.100008 6.153583 6.947100 2.446534 3.946809 40 O 4.762841 6.049402 6.195875 4.132504 5.387751 41 C 6.294727 7.177363 7.577997 3.473357 5.143187 42 C 5.904902 7.285068 7.455678 4.052924 5.599833 43 H 5.925410 7.146792 7.303887 4.364192 5.972760 44 H 7.381474 8.131205 8.642822 3.471893 5.229545 45 H 5.940706 7.922365 7.775636 5.116893 6.689826 46 H 6.781311 7.900312 8.248341 3.816349 5.331210 26 27 28 29 30 26 C 0.000000 27 C 1.530974 0.000000 28 H 7.654373 7.293484 0.000000 29 H 3.872074 3.232856 4.274561 0.000000 30 H 5.426425 5.494579 4.283225 4.295940 0.000000 31 H 1.088924 2.188348 8.230320 4.356004 6.319869 32 H 1.092992 2.159655 8.395864 4.789343 5.668543 33 H 2.156908 1.092865 6.829781 2.580993 5.712886 34 H 2.176562 2.826750 5.953594 2.740156 4.426202 35 H 2.223917 3.429624 6.926409 4.212664 4.266149 36 H 6.263717 5.688066 2.472427 2.461123 4.950882 37 H 7.332200 7.221562 2.470965 4.948081 2.474791 38 H 2.186355 1.089082 8.255588 4.149901 6.439446 39 O 4.590959 4.468157 8.593899 6.191221 4.966866 40 O 5.253330 5.691734 8.401290 6.799575 4.189568 41 C 4.971580 5.184614 9.720160 7.239836 5.859524 42 C 4.871123 5.453437 9.360630 7.185059 5.276126 43 H 6.059038 6.199401 10.451856 8.184622 6.524401 44 H 4.671173 4.908023 10.259047 7.376271 6.578305 45 H 5.753665 6.449456 10.277302 8.225144 6.107117 46 H 4.000437 4.808298 9.104268 6.655350 5.193656 31 32 33 34 35 31 H 0.000000 32 H 1.762284 0.000000 33 H 2.472920 3.055939 0.000000 34 H 2.451824 3.064491 2.689912 0.000000 35 H 2.686762 2.473471 3.817348 1.770058 0.000000 36 H 6.671358 7.179744 4.966606 4.704749 6.144362 37 H 8.095111 7.801071 7.117644 5.851218 6.187385 38 H 2.602442 2.476662 1.759934 3.847195 4.310123 39 O 5.604139 3.968222 5.434473 5.730637 4.949212 40 O 6.202818 4.645185 6.563077 5.789313 4.524864 41 C 5.861508 4.106296 6.231984 6.305504 5.201873 42 C 5.716660 4.036454 6.438302 5.858048 4.462446 43 H 6.944647 5.187951 7.241867 7.371830 6.253227 44 H 5.442895 3.706136 5.995528 6.310651 5.257299 45 H 6.508577 4.857042 7.443718 6.741067 5.215774 46 H 4.762393 3.149680 5.769518 5.021850 3.537156 36 37 38 39 40 36 H 0.000000 37 H 4.284653 0.000000 38 H 6.562816 8.208984 0.000000 39 O 8.152616 7.280025 4.618454 0.000000 40 O 8.481428 6.592486 6.168384 2.423060 0.000000 41 C 9.293700 8.278039 5.242616 1.412807 2.322073 42 C 9.135433 7.739210 5.752039 2.342998 1.397324 43 H 10.156705 8.888599 6.196120 2.060014 2.768745 44 H 9.586622 9.000130 4.780969 2.059397 3.265983 45 H 10.147758 8.537076 6.704083 3.283979 2.055740 46 H 8.701894 7.655346 5.160918 2.794625 2.064381 41 42 43 44 45 41 C 0.000000 42 C 1.526461 0.000000 43 H 1.095816 2.167537 0.000000 44 H 1.093014 2.192374 1.776411 0.000000 45 H 2.186801 1.093291 2.413576 2.715030 0.000000 46 H 2.167459 1.100881 3.054095 2.412806 1.775076 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2860987 0.1919970 0.1275480 Leave Link 202 at Tue Mar 13 19:45:10 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2340.7869178876 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036162032 Hartrees. Nuclear repulsion after empirical dispersion term = 2340.7833016844 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3696 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.66D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 241 GePol: Fraction of low-weight points (<1% of avg) = 6.52% GePol: Cavity surface area = 401.308 Ang**2 GePol: Cavity volume = 506.447 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084475784 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2340.7748541060 Hartrees. Leave Link 301 at Tue Mar 13 19:45:11 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= 61075 NPrTT= 188181 LenC2= 52266 LenP2D= 111670. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.81D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 19:45:14 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 19:45:14 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000035 0.000073 0.000131 Rot= 1.000000 -0.000019 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= -1555.75280824669 Leave Link 401 at Tue Mar 13 19:45:24 2018, MaxMem= 3087007744 cpu: 117.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3120. Iteration 1 A*A^-1 deviation from orthogonality is 1.00D-14 for 3059 256. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-09 for 2097 2040. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2156. Iteration 2 A*A^-1 deviation from orthogonality is 1.42D-14 for 3059 256. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 38. Iteration 2 A^-1*A deviation from orthogonality is 8.77D-16 for 1769 311. E= -1556.37399811539 DIIS: error= 2.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37399811539 IErMin= 1 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-05 BMatP= 5.76D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=8.43D-04 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1556.37407583256 Delta-E= -0.000077717169 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37407583256 IErMin= 2 ErrMin= 6.54D-05 ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 5.76D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=1.17D-04 DE=-7.77D-05 OVMax= 4.51D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.15D+00 E= -1556.37408036148 Delta-E= -0.000004528923 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37408036148 IErMin= 3 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.663D-01 0.954D+00 Coeff: -0.203D-01 0.663D-01 0.954D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.83D-07 MaxDP=6.67D-05 DE=-4.53D-06 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.01D-07 CP: 1.00D+00 1.18D+00 1.10D+00 E= -1556.37408053255 Delta-E= -0.000000171070 Rises=F Damp=F DIIS: error= 6.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37408053255 IErMin= 4 ErrMin= 6.55D-06 ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-02-0.118D+00 0.547D+00 0.568D+00 Coeff: 0.365D-02-0.118D+00 0.547D+00 0.568D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=3.55D-05 DE=-1.71D-07 OVMax= 4.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 1.18D+00 1.22D+00 6.27D-01 E= -1556.37408063570 Delta-E= -0.000000103143 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37408063570 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.417D-01 0.936D-01 0.167D+00 0.778D+00 Coeff: 0.262D-02-0.417D-01 0.936D-01 0.167D+00 0.778D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.73D-08 MaxDP=4.75D-06 DE=-1.03D-07 OVMax= 1.43D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.10D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.69D-01 9.97D-01 E= -1556.37408063849 Delta-E= -0.000000002794 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37408063849 IErMin= 6 ErrMin= 5.21D-07 ErrMax= 5.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03-0.315D-02-0.190D-01 0.390D-02 0.258D+00 0.759D+00 Coeff: 0.557D-03-0.315D-02-0.190D-01 0.390D-02 0.258D+00 0.759D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=2.83D-06 DE=-2.79D-09 OVMax= 4.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.79D-01 1.06D+00 CP: 9.68D-01 E= -1556.37408063878 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37408063878 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.456D-02-0.225D-01-0.218D-01 0.133D-01 0.348D+00 Coeff-Com: 0.679D+00 Coeff: -0.107D-03 0.456D-02-0.225D-01-0.218D-01 0.133D-01 0.348D+00 Coeff: 0.679D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.31D-06 DE=-2.91D-10 OVMax= 1.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 1.00D+00 1.18D+00 1.23D+00 6.77D-01 1.08D+00 CP: 1.07D+00 8.39D-01 E= -1556.37408063883 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 3.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37408063883 IErMin= 8 ErrMin= 3.95D-08 ErrMax= 3.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 5.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-04 0.223D-02-0.898D-02-0.978D-02-0.743D-02 0.111D+00 Coeff-Com: 0.302D+00 0.610D+00 Coeff: -0.785D-04 0.223D-02-0.898D-02-0.978D-02-0.743D-02 0.111D+00 Coeff: 0.302D+00 0.610D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=2.83D-07 DE=-4.96D-11 OVMax= 5.08D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37408064 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550697508451D+03 PE=-8.339720134359D+03 EE= 2.891873691163D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.30 (included in total energy above) Leave Link 502 at Tue Mar 13 20:05:13 2018, MaxMem= 3087007744 cpu: 14161.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 20:05:13 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.47412452D+02 Leave Link 801 at Tue Mar 13 20:05:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 20:05:13 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 Tue Mar 13 20:05:13 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 20:05:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 20:05:14 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= 61075 NPrTT= 188181 LenC2= 52266 LenP2D= 111670. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 302 Leave Link 701 at Tue Mar 13 20:05:40 2018, MaxMem= 3087007744 cpu: 315.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 20:05:40 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 Tue Mar 13 20:11:28 2018, MaxMem= 3087007744 cpu: 4170.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.19072865D+00 1.47884725D+00 6.56515789D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000033421 -0.000055410 0.000055291 2 6 -0.000098938 -0.000012733 -0.000041236 3 6 -0.000077301 0.000000014 0.000002352 4 6 -0.000122877 -0.000045351 -0.000160290 5 6 -0.000142481 0.000006931 -0.000040644 6 6 -0.000186817 -0.000035955 -0.000201756 7 6 -0.000165703 -0.000024828 -0.000157489 8 8 -0.000006015 -0.000093249 -0.000019434 9 14 0.000066590 -0.000103284 -0.000127313 10 1 0.000004310 -0.000002076 -0.000002080 11 6 -0.000038882 0.000061248 0.000098132 12 6 0.000075028 -0.000062369 0.000074895 13 6 0.000059460 0.000024743 0.000018908 14 6 0.000063992 0.000086485 0.000091823 15 6 0.000071303 0.000044628 0.000049810 16 6 0.000121141 0.000167500 0.000201948 17 6 0.000122260 0.000120094 0.000149215 18 6 0.000126589 0.000189254 0.000229795 19 1 0.000003094 0.000007057 0.000003785 20 1 0.000006812 0.000001643 -0.000000989 21 1 0.000011244 0.000017101 0.000022229 22 1 0.000012614 0.000009365 0.000014988 23 1 0.000022435 0.000015929 0.000027698 24 1 0.000007666 -0.000005950 0.000006124 25 1 0.000009667 -0.000008452 0.000005932 26 6 0.000012561 0.000036955 0.000183253 27 6 0.000060053 -0.000038151 0.000155771 28 1 -0.000015146 -0.000006811 -0.000017569 29 1 -0.000018670 0.000009977 0.000015566 30 1 -0.000006753 -0.000003824 -0.000019671 31 1 -0.000003559 0.000008080 0.000017594 32 1 0.000001676 0.000003320 0.000017900 33 1 0.000005893 -0.000002473 0.000011728 34 1 -0.000005416 0.000005671 0.000005646 35 1 -0.000005591 0.000009740 0.000006065 36 1 -0.000015013 0.000001440 0.000001586 37 1 -0.000003353 -0.000013413 -0.000031819 38 1 0.000005673 -0.000000277 0.000021986 39 8 0.000039549 -0.000015856 -0.000141834 40 8 0.000008185 -0.000130718 -0.000148206 41 6 0.000021517 -0.000037003 -0.000162857 42 6 0.000000809 -0.000102141 -0.000155518 43 1 0.000000525 -0.000002146 -0.000016340 44 1 0.000005143 -0.000004651 -0.000016254 45 1 -0.000000739 -0.000009244 -0.000017130 46 1 0.000000889 -0.000010812 -0.000011593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229795 RMS 0.000074294 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 20:11:29 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 59 Step number 1 out of a maximum of 500 Point Number: 59 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.759660 -0.036865 0.334155 2 6 1.717426 1.749308 0.416643 3 6 2.831401 2.490316 0.022399 4 6 0.584686 2.389541 0.908662 5 6 2.811366 3.870694 0.128260 6 6 0.572242 3.773983 1.013978 7 6 1.682587 4.510692 0.628170 8 8 0.399937 -0.613072 0.756785 9 14 -0.934409 -1.151289 -0.351921 10 1 -0.321129 -0.229805 -1.415228 11 6 3.075953 -0.705344 1.381827 12 6 2.412305 -0.646206 -1.246154 13 6 -2.593101 -0.203797 -0.425395 14 6 -3.762562 -0.641502 0.210084 15 6 -2.692986 0.941184 -1.219591 16 6 -4.970929 0.023240 0.046588 17 6 -3.894071 1.623035 -1.380869 18 6 -5.040361 1.159061 -0.751379 19 1 -3.713967 -1.523651 0.834462 20 1 -1.807871 1.301226 -1.734170 21 1 -5.862662 -0.344791 0.540252 22 1 -3.937782 2.508569 -2.003659 23 1 -5.982458 1.677766 -0.881705 24 1 1.738436 -1.447426 -1.560609 25 1 2.397397 0.125110 -2.013919 26 6 3.732334 -1.778513 0.501261 27 6 3.810028 -1.191043 -0.910378 28 1 1.669927 5.589728 0.713208 29 1 3.713726 1.994598 -0.368363 30 1 -0.278835 1.807505 1.206297 31 1 4.712656 -2.055541 0.885944 32 1 3.112036 -2.678381 0.491314 33 1 4.546107 -0.383443 -0.928355 34 1 3.783446 0.096018 1.606224 35 1 2.663322 -1.074155 2.319749 36 1 3.673783 4.448008 -0.177822 37 1 -0.306974 4.274735 1.397551 38 1 4.119336 -1.933168 -1.645005 39 8 -0.447118 -2.503510 -1.254717 40 8 -1.488595 -2.192709 0.910913 41 6 -0.693719 -3.743377 -0.623892 42 6 -0.836817 -3.427771 0.862715 43 1 -1.620692 -4.179235 -1.013201 44 1 0.127585 -4.434760 -0.829149 45 1 -1.415109 -4.190114 1.391579 46 1 0.156180 -3.366324 1.334011 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 15.79670 # 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 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 13 20:11:29 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 1.759075 -0.037916 0.335115 2 6 0 1.713596 1.748294 0.414406 3 6 0 2.827830 2.490215 0.022604 4 6 0 0.578299 2.387715 0.901557 5 6 0 2.805518 3.870732 0.126091 6 6 0 0.563609 3.772315 1.004587 7 6 0 1.674214 4.509949 0.621274 8 8 0 0.399794 -0.616349 0.756206 9 14 0 -0.933082 -1.153258 -0.354371 10 1 0 -0.318898 -0.230719 -1.416436 11 6 0 3.074326 -0.702366 1.386536 12 6 0 2.415574 -0.649058 -1.242864 13 6 0 -2.590223 -0.202820 -0.424356 14 6 0 -3.759001 -0.637767 0.214269 15 6 0 -2.689219 0.943220 -1.217147 16 6 0 -4.965819 0.030929 0.055560 17 6 0 -3.888818 1.628738 -1.374006 18 6 0 -5.034397 1.167757 -0.741053 19 1 0 -3.711081 -1.520755 0.837506 20 1 0 -1.804617 1.301287 -1.733975 21 1 0 -5.857004 -0.334779 0.551918 22 1 0 -3.931903 2.514939 -1.995893 23 1 0 -5.975312 1.689499 -0.867725 24 1 0 1.742700 -1.450911 -1.557867 25 1 0 2.402015 0.121298 -2.011616 26 6 0 3.733036 -1.777040 0.509530 27 6 0 3.812889 -1.192619 -0.903278 28 1 0 1.659783 5.589101 0.704541 29 1 0 3.712130 1.995073 -0.364403 30 1 0 -0.285506 1.804986 1.197073 31 1 0 4.712872 -2.052508 0.896548 32 1 0 3.113431 -2.677392 0.500509 33 1 0 4.548607 -0.384706 -0.921679 34 1 0 3.780731 0.100197 1.610072 35 1 0 2.660544 -1.069300 2.324680 36 1 0 3.668135 4.448749 -0.178097 37 1 0 -0.317575 4.272478 1.384407 38 1 0 4.123897 -1.936194 -1.635717 39 8 0 -0.445806 -2.503974 -1.259590 40 8 0 -1.488259 -2.197262 0.905928 41 6 0 -0.692864 -3.745091 -0.631438 42 6 0 -0.836829 -3.432409 0.855691 43 1 0 -1.619621 -4.180104 -1.022196 44 1 0 0.128525 -4.436117 -0.837566 45 1 0 -1.415660 -4.195620 1.382702 46 1 0 0.155885 -3.372171 1.327734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788547 0.000000 3 C 2.762489 1.394802 0.000000 4 C 2.756587 1.391070 2.417324 0.000000 5 C 4.051698 2.404197 1.384570 2.785892 0.000000 6 C 4.049098 2.401550 2.781145 1.388506 2.409896 7 C 4.557648 2.769672 2.401783 2.404884 1.390559 8 O 1.536082 2.726617 4.010520 3.012871 5.130151 9 Si 2.994510 4.001865 5.249901 4.049705 6.280800 10 H 2.724532 3.376315 4.401842 3.610297 5.381753 11 C 1.810211 2.966877 3.480466 4.001744 4.751232 12 C 1.815077 2.997769 3.409751 4.146820 4.738628 13 C 4.418188 4.799294 6.066919 4.302144 6.783129 14 C 5.551900 5.973496 7.294337 5.332736 7.964123 15 C 4.812429 4.763915 5.862423 4.153570 6.369203 16 C 6.731054 6.905990 8.172523 6.083370 8.668491 17 C 6.131682 5.882155 6.914190 5.070440 7.217407 18 C 6.983055 6.870772 8.009162 5.974012 8.338002 19 H 5.689799 6.347662 7.714227 5.803362 8.487656 20 H 4.332955 4.146465 5.094966 3.715460 5.596002 21 H 7.624946 7.853158 9.148066 6.996238 9.638825 22 H 6.658670 6.186189 7.054710 5.362212 7.192623 23 H 8.015705 7.795294 8.884207 6.824051 9.102111 24 H 2.362246 3.758407 4.382678 4.705279 5.682005 25 H 2.438414 3.001103 3.151370 4.116936 4.334843 26 C 2.636569 4.063886 4.389301 5.239393 5.736257 27 C 2.661787 3.846075 3.923119 5.151582 5.264212 28 H 5.640005 3.852126 3.381193 3.384863 2.144786 29 H 2.904615 2.159070 1.084862 3.402605 2.140240 30 H 2.884366 2.147601 3.397319 1.083079 3.868945 31 H 3.619214 4.865616 4.995347 6.067150 6.270277 32 H 2.971274 4.642591 5.197511 5.678296 6.566043 33 H 3.079169 3.791056 3.481080 5.174346 4.716454 34 H 2.394094 2.901533 3.023287 3.998788 4.167754 35 H 2.415527 3.533369 4.242368 4.279250 5.409134 36 H 4.902862 3.385815 2.140619 3.867895 1.082009 37 H 4.898263 3.382020 3.863230 2.141977 3.390939 38 H 3.616631 4.856749 4.901317 6.140457 6.209870 39 O 3.672333 5.054410 6.107588 5.444994 7.288902 40 O 3.941292 5.104985 6.432831 5.029183 7.474303 41 C 4.548558 6.087866 7.190417 6.448041 8.415063 42 C 4.304916 5.791294 7.014359 5.989869 8.193588 43 H 5.515034 6.951263 8.084836 7.188040 9.258314 44 H 4.835085 6.505906 7.483328 7.056311 8.780584 45 H 5.335062 6.786749 8.034766 6.895482 9.190400 46 H 3.830505 5.429530 6.573448 5.791058 7.805392 6 7 8 9 10 6 C 0.000000 7 C 1.387255 0.000000 8 O 4.398739 5.284059 0.000000 9 Si 5.324296 6.310451 1.816098 0.000000 10 H 4.760720 5.531608 2.320690 1.535018 0.000000 11 C 5.145129 5.451070 2.749151 4.392423 4.426406 12 C 5.294276 5.535339 2.839141 3.501019 2.771727 13 C 5.271645 6.441192 3.241132 1.911634 2.478692 14 C 6.225624 7.495630 4.194012 2.928293 3.828733 15 C 4.849822 5.927976 3.983514 2.867686 2.652597 16 C 6.743382 8.029427 5.449741 4.222950 4.881506 17 C 5.484226 6.574941 5.288707 4.185156 4.025383 18 C 6.416280 7.617850 5.912297 4.728363 4.964656 19 H 6.805695 8.088112 4.209971 3.045144 4.272159 20 H 4.383400 5.286301 3.838979 2.947485 2.157599 21 H 7.635274 8.955191 6.266462 5.073093 5.878423 22 H 5.549190 6.500629 6.011873 5.014298 4.574736 23 H 7.113449 8.287780 6.971088 5.811099 5.998611 24 H 5.936204 6.347062 2.802646 2.949036 2.399804 25 H 5.080073 5.169338 3.494832 3.936219 2.807405 26 C 6.409813 6.616454 3.538157 4.786239 4.745379 27 C 6.232844 6.278334 3.838644 4.777770 4.273201 28 H 2.142974 1.082456 6.332286 7.300935 6.502617 29 H 3.865994 3.383676 4.364270 5.611602 4.723357 30 H 2.151379 3.389524 2.554772 3.402578 3.312949 31 H 7.152386 7.237062 4.548065 5.852372 5.829882 32 H 6.953734 7.331016 3.417177 4.407729 4.630526 33 H 6.072194 5.882218 4.481250 5.564299 4.895008 34 H 4.919445 4.986086 3.559952 5.258348 5.106488 35 H 5.438844 5.916288 2.788595 4.483137 4.855538 36 H 3.390338 2.149061 6.100016 7.251535 6.271151 37 H 1.082086 2.146156 4.980952 5.730690 5.303160 38 H 7.227305 7.255874 4.618682 5.275213 4.763944 39 O 6.748127 7.564869 2.888183 1.697437 2.282191 40 O 6.313141 7.420845 2.467072 1.728155 3.260072 41 C 7.795300 8.678596 3.592838 2.617646 3.620343 42 C 7.341080 8.333147 3.077228 2.582256 3.960004 43 H 8.492074 9.437551 4.465546 3.174764 4.176715 44 H 8.423846 9.195078 4.147809 3.483913 4.268565 45 H 8.218788 9.268982 4.061964 3.536421 4.975792 46 H 7.163404 8.058054 2.825012 2.989800 4.198167 11 12 13 14 15 11 C 0.000000 12 C 2.711188 0.000000 13 C 5.967913 5.091864 0.000000 14 C 6.933451 6.344189 1.401094 0.000000 15 C 6.534950 5.347422 1.397042 2.385981 0.000000 16 C 8.182490 7.525506 2.434834 1.388795 2.763144 17 C 7.844744 6.704544 2.437784 2.770652 1.390531 18 C 8.589260 7.684705 2.820065 2.408151 2.403527 19 H 6.856598 6.528682 2.141395 1.081845 3.367042 20 H 6.128319 4.674938 2.143506 3.372714 1.085285 21 H 8.977770 8.470865 3.412094 2.146491 3.846782 22 H 8.418973 7.132208 3.414095 3.854123 2.149652 23 H 9.628013 8.718746 3.903367 3.391004 3.387835 24 H 3.317085 1.093139 4.649387 5.836984 5.048749 25 H 3.560598 1.088399 5.248512 6.594608 5.217988 26 C 1.535566 2.465549 6.582850 7.583913 7.185165 27 C 2.455417 1.537292 6.496838 7.674001 6.851112 28 H 6.484490 6.578620 7.272091 8.269067 6.647625 29 H 3.278530 3.073138 6.674876 7.942575 6.542999 30 H 4.196567 4.389927 3.460063 4.358682 3.514105 31 H 2.178946 3.438653 7.648616 8.616243 8.260330 32 H 2.165017 2.764144 6.285741 7.174422 7.051945 33 H 2.757221 2.173217 7.158443 8.388729 7.364565 34 H 1.092284 3.250274 6.694757 7.703274 7.110845 35 H 1.089023 3.600554 5.989870 6.771308 6.724191 36 H 5.416149 5.356331 7.801589 9.010491 7.333779 37 H 6.021135 6.212421 5.335246 6.109267 4.845280 38 H 3.428986 2.174723 7.039274 8.200515 7.408426 39 O 4.758056 3.410056 3.254450 4.078266 4.113132 40 O 4.825233 4.717430 2.638518 2.840192 3.976479 41 C 5.246152 4.429633 4.023746 4.446558 5.129206 42 C 4.799173 4.767505 3.891421 4.093964 5.184028 43 H 6.319002 5.366542 4.137423 4.319021 5.237413 44 H 5.250263 4.442597 5.048082 5.535944 6.084491 45 H 5.688832 5.843804 4.537347 4.417557 5.898208 46 H 3.955833 4.373730 4.544856 4.903377 5.761392 16 17 18 19 20 16 C 0.000000 17 C 2.399288 0.000000 18 C 1.389847 1.387618 0.000000 19 H 2.143252 3.852490 3.386903 0.000000 20 H 3.848304 2.140256 3.381598 4.267439 0.000000 21 H 1.083663 3.382061 2.146177 2.468418 4.931923 22 H 3.383452 1.083490 2.145929 4.935963 2.463107 23 H 2.149973 2.147898 1.083319 4.282556 4.277358 24 H 7.057140 6.421218 7.311201 5.957047 4.493225 25 H 7.652866 6.500269 7.616405 6.941453 4.377809 26 C 8.896343 8.558019 9.332935 7.455744 6.721236 27 C 8.915276 8.215713 9.158175 7.729691 6.202096 28 H 8.672546 7.126837 8.151691 8.911448 6.027750 29 H 8.907358 7.676451 8.793637 8.301185 5.726391 30 H 5.133776 4.430053 5.168593 4.787943 3.339529 31 H 9.936047 9.627880 10.395245 8.440926 7.787507 32 H 8.532717 8.431373 9.094710 6.930031 6.708949 33 H 9.573508 8.686121 9.709621 8.521020 6.623130 34 H 8.883887 8.370373 9.185530 7.703998 6.619772 35 H 8.032485 7.990860 8.579934 6.558437 6.483057 36 H 9.701387 8.154153 9.317505 9.545641 6.502176 37 H 6.431388 5.229912 6.033679 6.736211 4.556707 38 H 9.452667 8.773873 9.711297 8.226560 6.755606 39 O 5.346575 5.380217 5.899632 4.003317 4.068343 40 O 4.216798 5.059551 5.158585 2.324496 4.394202 41 C 5.743556 6.296314 6.557210 4.026797 5.283702 42 C 5.448255 6.316756 6.428896 3.451967 5.481867 43 H 5.485562 6.246253 6.351327 3.860678 5.530506 44 H 6.834070 7.294469 7.620268 5.103702 6.120326 45 H 5.677029 6.902109 6.809656 3.566665 6.330952 46 H 6.279440 6.976254 7.199296 4.315262 5.921051 21 22 23 24 25 21 H 0.000000 22 H 4.279982 0.000000 23 H 2.475295 2.475810 0.000000 24 H 7.965704 6.936927 8.360991 0.000000 25 H 8.659740 6.771135 8.599264 1.764207 0.000000 26 C 9.697978 9.135070 10.400276 2.888239 3.425125 27 C 9.816329 8.655726 10.203761 2.186523 2.223816 28 H 9.571716 6.928908 8.716283 7.395075 6.150226 29 H 9.891217 7.833470 9.705319 4.144612 2.817932 30 H 6.003033 4.898497 6.053975 4.722730 4.511458 31 H 10.714086 10.196074 11.460914 3.899743 4.303825 32 H 9.271417 9.101046 10.175806 2.760447 3.827473 33 H 10.509554 9.026678 10.726514 3.068329 2.460053 34 H 9.705402 8.849785 10.190473 4.073738 3.875297 35 H 8.731027 8.658780 9.611473 4.007772 4.504201 36 H 10.683789 8.050130 10.054110 6.357441 4.867410 37 H 7.252940 5.251546 6.614670 6.757137 6.013438 38 H 10.342565 9.210766 10.757763 2.431390 2.709142 39 O 6.104755 6.155038 6.950842 2.446931 3.945590 40 O 4.762363 6.049528 6.195676 4.131153 5.387208 41 C 6.300706 7.179211 7.582535 3.471816 5.141219 42 C 5.906754 7.285737 7.457084 4.050379 5.598249 43 H 5.934625 7.149708 7.310823 4.363558 5.971144 44 H 7.387706 8.133017 8.647595 3.469272 5.226584 45 H 5.943218 7.923256 7.777498 5.114256 6.688185 46 H 6.781038 7.900289 8.248158 3.812600 5.329229 26 27 28 29 30 26 C 0.000000 27 C 1.530997 0.000000 28 H 7.654832 7.294702 0.000000 29 H 3.872084 3.234489 4.274554 0.000000 30 H 5.426998 5.494902 4.283254 4.295979 0.000000 31 H 1.088919 2.188322 8.231186 4.355961 6.320946 32 H 1.092989 2.159724 8.395810 4.789409 5.668305 33 H 2.156875 1.092860 6.832004 2.583331 5.714237 34 H 2.176577 2.826542 5.953695 2.737483 4.428449 35 H 2.223940 3.429697 6.925365 4.210390 4.267579 36 H 6.263984 5.689629 2.472435 2.461133 4.950945 37 H 7.332771 7.222294 2.470963 4.948074 2.474801 38 H 2.186363 1.089080 8.257041 4.152186 6.439251 39 O 4.595752 4.470245 8.590063 6.191220 4.962662 40 O 5.253155 5.690755 8.401081 6.799518 4.189196 41 C 4.976306 5.185636 9.718381 7.240494 5.857708 42 C 4.872755 5.452569 9.361814 7.186043 5.277386 43 H 6.063978 6.200917 10.448611 8.184929 6.521220 44 H 4.677376 4.909086 10.258062 7.377418 6.577426 45 H 5.755087 6.448367 10.279058 8.226255 6.108926 46 H 4.001239 4.806406 9.107935 6.657140 5.197581 31 32 33 34 35 31 H 0.000000 32 H 1.762254 0.000000 33 H 2.472751 3.055938 0.000000 34 H 2.451967 3.064542 2.689708 0.000000 35 H 2.686692 2.473594 3.817368 1.770087 0.000000 36 H 6.671783 7.179839 4.968947 4.703205 6.142313 37 H 8.096225 7.800883 7.119489 5.852775 6.187722 38 H 2.602458 2.476666 1.759927 3.847050 4.310180 39 O 5.609342 3.974442 5.435958 5.734133 4.955269 40 O 6.202827 4.644398 6.562717 5.791061 4.527440 41 C 5.866990 4.112076 6.232932 6.310599 5.209975 42 C 5.718827 4.037420 6.438203 5.862615 4.469209 43 H 6.950447 5.194088 7.243078 7.376558 6.260870 44 H 5.450227 3.713922 5.996509 6.317252 5.267482 45 H 6.510621 4.857565 7.443502 6.745978 5.222704 46 H 4.763777 3.148666 5.768952 5.027580 3.545481 36 37 38 39 40 36 H 0.000000 37 H 4.284668 0.000000 38 H 6.565049 8.209472 0.000000 39 O 8.150736 7.275126 4.620176 0.000000 40 O 8.481331 6.592191 6.166393 2.422859 0.000000 41 C 9.293161 8.275620 5.242315 1.412793 2.322051 42 C 9.136524 7.740443 5.749311 2.342927 1.397310 43 H 10.155293 8.884436 6.196736 2.060002 2.768860 44 H 9.586688 8.998655 4.780131 2.059402 3.265920 45 H 10.149197 8.538998 6.700936 3.283899 2.055729 46 H 8.704609 7.659507 5.156471 2.794645 2.064350 41 42 43 44 45 41 C 0.000000 42 C 1.526450 0.000000 43 H 1.095813 2.167550 0.000000 44 H 1.093017 2.192363 1.776414 0.000000 45 H 2.186818 1.093287 2.413582 2.715131 0.000000 46 H 2.167441 1.100878 3.054071 2.412727 1.775061 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2858067 0.1924531 0.1276423 Leave Link 202 at Tue Mar 13 20:11:29 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2341.1449624143 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036186033 Hartrees. Nuclear repulsion after empirical dispersion term = 2341.1413438110 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3696 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 = 245 GePol: Fraction of low-weight points (<1% of avg) = 6.63% GePol: Cavity surface area = 401.220 Ang**2 GePol: Cavity volume = 506.441 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084447565 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2341.1328990544 Hartrees. Leave Link 301 at Tue Mar 13 20:11:30 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= 61075 NPrTT= 188181 LenC2= 52277 LenP2D= 111693. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.81D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 20:11:33 2018, MaxMem= 3087007744 cpu: 40.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 20:11:34 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000031 0.000074 0.000122 Rot= 1.000000 -0.000015 0.000008 -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= -1555.75284019733 Leave Link 401 at Tue Mar 13 20:11:44 2018, MaxMem= 3087007744 cpu: 117.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 2227 621. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1961. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-10 for 2096 2038. Iteration 2 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2. Iteration 2 A*A^-1 deviation from orthogonality is 9.81D-15 for 2459 393. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 2652. Iteration 2 A^-1*A deviation from orthogonality is 8.16D-16 for 2438 364. E= -1556.37406756204 DIIS: error= 2.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37406756204 IErMin= 1 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-05 BMatP= 5.78D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=7.92D-04 OVMax= 1.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1556.37414528820 Delta-E= -0.000077726153 Rises=F Damp=F DIIS: error= 6.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37414528820 IErMin= 2 ErrMin= 6.24D-05 ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 5.78D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=1.11D-04 DE=-7.77D-05 OVMax= 4.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.15D+00 E= -1556.37414980859 Delta-E= -0.000004520397 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37414980859 IErMin= 3 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.595D-01 0.960D+00 Coeff: -0.196D-01 0.595D-01 0.960D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=7.07D-05 DE=-4.52D-06 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.94D-07 CP: 1.00D+00 1.18D+00 1.10D+00 E= -1556.37414998054 Delta-E= -0.000000171944 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37414998054 IErMin= 4 ErrMin= 6.69D-06 ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-02-0.118D+00 0.547D+00 0.568D+00 Coeff: 0.362D-02-0.118D+00 0.547D+00 0.568D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=3.97D-05 DE=-1.72D-07 OVMax= 4.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 1.18D+00 1.22D+00 6.23D-01 E= -1556.37415007973 Delta-E= -0.000000099195 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37415007973 IErMin= 5 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.418D-01 0.948D-01 0.171D+00 0.774D+00 Coeff: 0.261D-02-0.418D-01 0.948D-01 0.171D+00 0.774D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.80D-08 MaxDP=4.61D-06 DE=-9.92D-08 OVMax= 1.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.67D-01 9.90D-01 E= -1556.37415008264 Delta-E= -0.000000002902 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37415008264 IErMin= 6 ErrMin= 5.18D-07 ErrMax= 5.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 2.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03-0.316D-02-0.190D-01 0.458D-02 0.257D+00 0.760D+00 Coeff: 0.556D-03-0.316D-02-0.190D-01 0.458D-02 0.257D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=2.84D-06 DE=-2.90D-09 OVMax= 4.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.76D-01 1.05D+00 CP: 9.77D-01 E= -1556.37415008286 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37415008286 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-11 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.454D-02-0.224D-01-0.217D-01 0.131D-01 0.345D+00 Coeff-Com: 0.682D+00 Coeff: -0.107D-03 0.454D-02-0.224D-01-0.217D-01 0.131D-01 0.345D+00 Coeff: 0.682D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.28D-06 DE=-2.23D-10 OVMax= 1.93D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.04D-09 CP: 1.00D+00 1.18D+00 1.23D+00 6.74D-01 1.07D+00 CP: 1.07D+00 8.46D-01 E= -1556.37415008300 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37415008300 IErMin= 8 ErrMin= 3.70D-08 ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 5.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-04 0.223D-02-0.902D-02-0.983D-02-0.736D-02 0.111D+00 Coeff-Com: 0.305D+00 0.608D+00 Coeff: -0.781D-04 0.223D-02-0.902D-02-0.983D-02-0.736D-02 0.111D+00 Coeff: 0.305D+00 0.608D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=2.90D-07 DE=-1.45D-10 OVMax= 4.94D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37415008 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550697508186D+03 PE=-8.340435656463D+03 EE= 2.892231099140D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.30 (included in total energy above) Leave Link 502 at Tue Mar 13 20:31:32 2018, MaxMem= 3087007744 cpu: 14184.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 20:31:32 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.48323183D+02 Leave Link 801 at Tue Mar 13 20:31:32 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 20:31:32 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 Tue Mar 13 20:31:33 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 20:31:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 20:31:33 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= 61075 NPrTT= 188181 LenC2= 52277 LenP2D= 111693. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Tue Mar 13 20:31:59 2018, MaxMem= 3087007744 cpu: 311.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 20:32:00 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 Tue Mar 13 20:37:48 2018, MaxMem= 3087007744 cpu: 4165.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.18750915D+00 1.48068735D+00 6.60730829D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000028375 -0.000058029 0.000057298 2 6 -0.000099290 -0.000012775 -0.000039764 3 6 -0.000076865 -0.000000311 0.000005571 4 6 -0.000122429 -0.000048132 -0.000164574 5 6 -0.000145102 0.000007482 -0.000037838 6 6 -0.000189251 -0.000038492 -0.000205847 7 6 -0.000167152 -0.000027717 -0.000159934 8 8 -0.000000693 -0.000096530 -0.000014509 9 14 0.000067556 -0.000097313 -0.000116786 10 1 0.000004356 -0.000001879 -0.000001440 11 6 -0.000033347 0.000061713 0.000095105 12 6 0.000073423 -0.000062556 0.000073778 13 6 0.000063306 0.000027604 0.000019460 14 6 0.000064366 0.000081590 0.000089008 15 6 0.000074366 0.000046353 0.000054850 16 6 0.000118789 0.000164062 0.000191132 17 6 0.000126541 0.000123137 0.000148143 18 6 0.000125144 0.000182199 0.000225292 19 1 0.000002521 0.000006936 0.000003102 20 1 0.000008896 0.000002545 -0.000000946 21 1 0.000007480 0.000015318 0.000022174 22 1 0.000013087 0.000009210 0.000015541 23 1 0.000018628 0.000016965 0.000027077 24 1 0.000007587 -0.000006010 0.000006272 25 1 0.000009228 -0.000008214 0.000005594 26 6 0.000016549 0.000037770 0.000178476 27 6 0.000060608 -0.000036559 0.000151107 28 1 -0.000015229 -0.000007426 -0.000017935 29 1 -0.000019886 0.000010762 0.000016643 30 1 -0.000005575 -0.000004036 -0.000019103 31 1 -0.000002845 0.000008080 0.000017023 32 1 0.000002074 0.000003494 0.000017636 33 1 0.000005642 -0.000002380 0.000011263 34 1 -0.000005166 0.000005462 0.000005226 35 1 -0.000004936 0.000009658 0.000006231 36 1 -0.000015961 0.000001290 0.000002319 37 1 -0.000002134 -0.000014623 -0.000033240 38 1 0.000005799 -0.000000339 0.000021283 39 8 0.000034937 -0.000012801 -0.000137554 40 8 0.000007892 -0.000126462 -0.000143006 41 6 0.000014835 -0.000033928 -0.000160468 42 6 -0.000002968 -0.000099708 -0.000152941 43 1 0.000000136 -0.000001424 -0.000015907 44 1 0.000004163 -0.000004339 -0.000016189 45 1 -0.000001147 -0.000008789 -0.000016931 46 1 0.000000442 -0.000010857 -0.000011693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225292 RMS 0.000073456 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 20:37:48 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 Pt 60 Step number 1 out of a maximum of 500 Point Number: 60 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.759075 -0.037916 0.335115 2 6 1.713596 1.748294 0.414406 3 6 2.827830 2.490215 0.022604 4 6 0.578299 2.387715 0.901557 5 6 2.805518 3.870732 0.126091 6 6 0.563609 3.772315 1.004587 7 6 1.674214 4.509949 0.621274 8 8 0.399794 -0.616349 0.756206 9 14 -0.933082 -1.153258 -0.354371 10 1 -0.318898 -0.230719 -1.416436 11 6 3.074326 -0.702366 1.386536 12 6 2.415574 -0.649058 -1.242864 13 6 -2.590223 -0.202820 -0.424356 14 6 -3.759001 -0.637767 0.214269 15 6 -2.689219 0.943220 -1.217147 16 6 -4.965819 0.030929 0.055560 17 6 -3.888818 1.628738 -1.374006 18 6 -5.034397 1.167757 -0.741053 19 1 -3.711081 -1.520755 0.837506 20 1 -1.804617 1.301287 -1.733975 21 1 -5.857004 -0.334779 0.551918 22 1 -3.931903 2.514939 -1.995893 23 1 -5.975312 1.689499 -0.867725 24 1 1.742700 -1.450911 -1.557867 25 1 2.402015 0.121298 -2.011616 26 6 3.733036 -1.777040 0.509530 27 6 3.812889 -1.192619 -0.903278 28 1 1.659783 5.589101 0.704541 29 1 3.712130 1.995073 -0.364403 30 1 -0.285506 1.804986 1.197073 31 1 4.712872 -2.052508 0.896548 32 1 3.113431 -2.677392 0.500509 33 1 4.548607 -0.384706 -0.921679 34 1 3.780731 0.100197 1.610072 35 1 2.660544 -1.069300 2.324680 36 1 3.668135 4.448749 -0.178097 37 1 -0.317575 4.272478 1.384407 38 1 4.123897 -1.936194 -1.635717 39 8 -0.445806 -2.503974 -1.259590 40 8 -1.488259 -2.197262 0.905928 41 6 -0.692864 -3.745091 -0.631438 42 6 -0.836829 -3.432409 0.855691 43 1 -1.619621 -4.180104 -1.022196 44 1 0.128525 -4.436117 -0.837566 45 1 -1.415660 -4.195620 1.382702 46 1 0.155885 -3.372171 1.327734 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 16.06582 # 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 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 13 20:37:48 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 1.758583 -0.039025 0.336120 2 6 0 1.709764 1.747207 0.412186 3 6 0 2.824253 2.490101 0.022950 4 6 0 0.571818 2.385752 0.894269 5 6 0 2.799562 3.870755 0.123980 6 6 0 0.554775 3.770509 0.994923 7 6 0 1.665633 4.509128 0.614221 8 8 0 0.399819 -0.619769 0.755793 9 14 0 -0.931717 -1.155136 -0.356643 10 1 0 -0.316560 -0.231483 -1.417372 11 6 0 3.072919 -0.699356 1.391155 12 6 0 2.418820 -0.651941 -1.239577 13 6 0 -2.587291 -0.201767 -0.423226 14 6 0 -3.755457 -0.634129 0.218276 15 6 0 -2.685326 0.945422 -1.214486 16 6 0 -4.960721 0.038444 0.064217 17 6 0 -3.883433 1.634539 -1.367049 18 6 0 -5.028370 1.176380 -0.730902 19 1 0 -3.708271 -1.518040 0.840256 20 1 0 -1.801178 1.301638 -1.733365 21 1 0 -5.851416 -0.325078 0.563050 22 1 0 -3.925835 2.521486 -1.987919 23 1 0 -5.968099 1.701111 -0.854012 24 1 0 1.746959 -1.454466 -1.555056 25 1 0 2.406496 0.117449 -2.009314 26 6 0 3.733922 -1.775501 0.517667 27 6 0 3.815779 -1.194139 -0.896313 28 1 0 1.649350 5.588395 0.695648 29 1 0 3.710605 1.995584 -0.360135 30 1 0 -0.292250 1.802284 1.187610 31 1 0 4.713316 -2.049355 0.906928 32 1 0 3.115045 -2.676360 0.509642 33 1 0 4.551091 -0.385873 -0.915214 34 1 0 3.778217 0.104444 1.613747 35 1 0 2.658101 -1.064419 2.329565 36 1 0 3.662379 4.449521 -0.178212 37 1 0 -0.328451 4.270032 1.370829 38 1 0 4.128454 -1.939145 -1.626581 39 8 0 -0.444629 -2.504331 -1.264377 40 8 0 -1.487938 -2.201700 0.901095 41 6 0 -0.692292 -3.746694 -0.638957 42 6 0 -0.837003 -3.437005 0.848714 43 1 0 -1.618914 -4.180700 -1.031141 44 1 0 0.129074 -4.437468 -0.846037 45 1 0 -1.416435 -4.201040 1.373859 46 1 0 0.155461 -3.378121 1.321446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788518 0.000000 3 C 2.762283 1.394805 0.000000 4 C 2.756717 1.391066 2.417344 0.000000 5 C 4.051545 2.404200 1.384565 2.785933 0.000000 6 C 4.049163 2.401527 2.781133 1.388515 2.409908 7 C 4.557595 2.769652 2.401764 2.404908 1.390558 8 O 1.536108 2.727013 4.010765 3.013622 5.130571 9 Si 2.993884 3.999014 5.247776 4.045156 6.277979 10 H 2.723599 3.371718 4.398437 3.603168 5.377205 11 C 1.810142 2.966858 3.479434 4.002536 4.750407 12 C 1.815048 2.997831 3.410392 4.146359 4.739095 13 C 4.414716 4.791774 6.060531 4.290807 6.775180 14 C 5.547312 5.964646 7.286395 5.319958 7.954316 15 C 4.808518 4.754549 5.854292 4.138887 6.358700 16 C 6.725250 6.894659 8.161994 6.066946 8.655182 17 C 6.126495 5.870453 6.903414 5.052439 7.203211 18 C 6.976996 6.858202 7.997364 5.955322 8.322679 19 H 5.685783 6.340362 7.707597 5.793244 8.479626 20 H 4.330363 4.138675 5.088388 3.702819 5.587208 21 H 7.618754 7.841464 9.136967 6.979702 9.624823 22 H 6.653569 6.174138 7.043314 5.343624 7.177159 23 H 8.009126 7.781706 8.871134 6.804096 9.084916 24 H 2.362235 3.757943 4.382953 4.703980 5.681999 25 H 2.438306 3.000867 3.151839 4.116070 4.335060 26 C 2.636337 4.064212 4.389488 5.239920 5.736569 27 C 2.661810 3.846945 3.924512 5.152193 5.265628 28 H 5.639951 3.852106 3.381175 3.384885 2.144780 29 H 2.904272 2.159059 1.084860 3.402609 2.140241 30 H 2.884678 2.147644 3.397369 1.083096 3.869003 31 H 3.619074 4.866209 4.995663 6.068142 6.270819 32 H 2.970797 4.642441 5.197476 5.678109 6.566047 33 H 3.079649 3.792778 3.483296 5.175978 4.718756 34 H 2.394125 2.901883 3.021928 4.000377 4.166806 35 H 2.415448 3.532837 4.240601 4.279759 5.407454 36 H 4.902655 3.385819 2.140618 3.867936 1.082009 37 H 4.898398 3.382005 3.863221 2.141986 3.390947 38 H 3.616482 4.857554 4.903072 6.140772 6.211711 39 O 3.673345 5.052509 6.106321 5.441124 7.286565 40 O 3.941606 5.104723 6.432661 5.028654 7.474040 41 C 4.550205 6.087506 7.190398 6.446367 8.414311 42 C 4.306517 5.792464 7.015502 5.990939 8.194706 43 H 5.516372 6.950063 8.084086 7.185041 9.256520 44 H 4.837261 6.506298 7.484006 7.055567 8.780604 45 H 5.336666 6.788194 8.036154 6.897027 9.191882 46 H 3.832809 5.432458 6.576061 5.794658 7.808418 6 7 8 9 10 6 C 0.000000 7 C 1.387262 0.000000 8 O 4.399515 5.284686 0.000000 9 Si 5.319621 6.306559 1.815798 0.000000 10 H 4.753349 5.525382 2.320907 1.535154 0.000000 11 C 5.145652 5.450906 2.748724 4.393136 4.426657 12 C 5.293932 5.535385 2.838821 3.501268 2.773211 13 C 5.259535 6.430878 3.238463 1.911615 2.478998 14 C 6.211451 7.483187 4.189922 2.928393 3.829292 15 C 4.833308 5.913968 3.981199 2.867644 2.652795 16 C 6.724227 8.012371 5.444898 4.223106 4.882233 17 C 5.462506 6.555976 5.285320 4.185192 4.025811 18 C 6.393706 7.597778 5.907761 4.728488 4.965327 19 H 6.794574 8.078161 4.205999 3.045245 4.272683 20 H 4.369141 5.274270 3.838242 2.947382 2.157406 21 H 7.615749 8.937460 6.261145 5.073289 5.879240 22 H 5.525692 6.479689 6.008887 5.014315 4.575066 23 H 7.088643 8.265260 6.966228 5.811253 5.999349 24 H 5.934986 6.346403 2.802058 2.949762 2.402655 25 H 5.079286 5.169009 3.495148 3.936301 2.808413 26 C 6.410380 6.616925 3.536759 4.787219 4.747080 27 C 6.233670 6.279498 3.837725 4.778230 4.274860 28 H 2.142981 1.082457 6.332949 7.296878 6.496202 29 H 3.865980 3.383664 4.364249 5.610544 4.721825 30 H 2.151393 3.389555 2.555732 3.397053 3.304955 31 H 7.153463 7.237938 4.546737 5.853430 5.831525 32 H 6.953603 7.330959 3.415056 4.409178 4.633218 33 H 6.074098 5.884392 4.481074 5.564616 4.895919 34 H 4.920727 4.986312 3.560076 5.258561 5.105656 35 H 5.438914 5.915389 2.788245 4.484500 4.856123 36 H 3.390354 2.149069 6.100358 7.249120 6.267318 37 H 1.082089 2.146158 4.981847 5.725429 5.295077 38 H 7.227974 7.257197 4.617270 5.275675 4.766343 39 O 6.743653 7.561147 2.888902 1.697517 2.281588 40 O 6.312588 7.420413 2.467235 1.728173 3.260241 41 C 7.793143 8.676915 3.593841 2.617861 3.619919 42 C 7.342117 8.334219 3.078178 2.582398 3.959972 43 H 8.488321 9.434436 4.466391 3.175095 4.176316 44 H 8.422663 9.194289 4.148975 3.484033 4.267941 45 H 8.220393 9.270556 4.062793 3.536541 4.975749 46 H 7.167215 8.061605 2.826336 2.989916 4.198244 11 12 13 14 15 11 C 0.000000 12 C 2.711244 0.000000 13 C 5.964693 5.092174 0.000000 14 C 6.928681 6.344080 1.401097 0.000000 15 C 6.530854 5.348318 1.397049 2.385995 0.000000 16 C 8.175848 7.525566 2.434845 1.388795 2.763171 17 C 7.838723 6.705418 2.437787 2.770648 1.390546 18 C 8.582097 7.685190 2.820074 2.408151 2.403549 19 H 6.852611 6.528176 2.141391 1.081842 3.367050 20 H 6.125636 4.676396 2.143517 3.372730 1.085285 21 H 8.970485 8.470721 3.412104 2.146492 3.846808 22 H 8.412760 7.133394 3.414099 3.854119 2.149660 23 H 9.619928 8.719284 3.903381 3.391007 3.387861 24 H 3.317910 1.093148 4.651453 5.839027 5.051792 25 H 3.560124 1.088397 5.249332 6.595202 5.219573 26 C 1.535577 2.465722 6.581767 7.581765 7.184046 27 C 2.455435 1.537304 6.496762 7.673300 6.851519 28 H 6.484295 6.578675 7.261335 8.255885 6.632890 29 H 3.276639 3.074331 6.670520 7.936752 6.537636 30 H 4.198094 4.389117 3.446481 4.343906 3.497298 31 H 2.178963 3.438745 7.647337 8.613781 8.258874 32 H 2.165037 2.764556 6.285737 7.173520 7.052250 33 H 2.757281 2.173150 7.157684 8.387202 7.363942 34 H 1.092285 3.249852 6.690495 7.697342 7.105177 35 H 1.089017 3.600857 5.986332 6.765827 6.719522 36 H 5.414915 5.357037 7.794414 9.001388 7.324338 37 H 6.022005 6.211886 5.321464 6.092910 4.826152 38 H 3.428989 2.174745 7.040439 8.201379 7.410678 39 O 4.762660 3.410470 3.255816 4.081360 4.113880 40 O 4.826864 4.716671 2.638586 2.839923 3.976657 41 C 5.252089 4.429137 4.025428 4.450381 5.130241 42 C 4.803796 4.766333 3.892056 4.095233 5.184473 43 H 6.324601 5.366460 4.139954 4.324815 5.239082 44 H 5.257827 4.441625 5.049611 5.539650 6.085401 45 H 5.693540 5.842545 4.538128 4.419191 5.898787 46 H 3.961339 4.371921 4.544864 4.903239 5.761427 16 17 18 19 20 16 C 0.000000 17 C 2.399290 0.000000 18 C 1.389852 1.387614 0.000000 19 H 2.143247 3.852483 3.386900 0.000000 20 H 3.848334 2.140279 3.381625 4.267448 0.000000 21 H 1.083660 3.382061 2.146181 2.468414 4.931952 22 H 3.383452 1.083491 2.145923 4.935957 2.463128 23 H 2.149980 2.147899 1.083323 4.282557 4.277391 24 H 7.060014 6.424843 7.314756 5.958279 4.496351 25 H 7.653866 6.502097 7.617933 6.941560 4.379836 26 C 8.893415 8.555970 9.330074 7.453630 6.721105 27 C 8.914529 8.215891 9.157821 7.728642 6.203205 28 H 8.654114 7.106291 8.129751 8.900923 6.015192 29 H 8.899571 7.669005 8.785114 8.296157 5.722505 30 H 5.115444 4.410330 5.148133 4.776443 3.325598 31 H 9.932576 9.625287 10.391742 8.438595 7.787101 32 H 8.531504 8.431163 9.093830 6.928828 6.710051 33 H 9.571515 8.684895 9.707763 8.519421 6.623321 34 H 8.875497 8.362249 9.176186 7.699237 6.615594 35 H 8.024622 7.983796 8.571433 6.553969 6.480031 36 H 9.688871 8.141052 9.303119 9.538110 6.494468 37 H 6.408705 5.203815 6.006429 6.723575 4.540518 38 H 9.454245 8.776611 9.713710 8.226596 6.758299 39 O 5.350323 5.382022 5.902788 4.006696 4.067625 40 O 4.216496 5.059605 5.158439 2.323999 4.394528 41 C 5.748149 6.298505 6.560997 4.031266 5.283277 42 C 5.449700 6.317507 6.430090 3.453503 5.481925 43 H 5.492601 6.249631 6.357110 3.867467 5.530133 44 H 6.838740 7.296638 7.624157 5.108020 6.119686 45 H 5.678939 6.903089 6.811222 3.568716 6.331061 46 H 6.279240 6.976204 7.199146 4.315075 5.921186 21 22 23 24 25 21 H 0.000000 22 H 4.279980 0.000000 23 H 2.475302 2.475803 0.000000 24 H 7.968512 6.940905 8.364881 0.000000 25 H 8.660600 6.773350 8.600962 1.764160 0.000000 26 C 9.694560 9.133123 10.396997 2.889164 3.425048 27 C 9.815277 8.656215 10.203358 2.186716 2.223761 28 H 9.552394 6.905806 8.691257 7.394396 6.149905 29 H 9.882813 7.825693 9.695769 4.145671 2.819198 30 H 5.984987 4.878953 6.032720 4.720912 4.510234 31 H 10.710040 10.193511 11.456855 3.900582 4.303595 32 H 9.269779 9.101066 10.174738 2.761822 3.827865 33 H 10.507193 9.025614 10.724392 3.068297 2.459609 34 H 9.696303 8.841183 10.179875 4.074006 3.874062 35 H 8.722332 8.651451 9.601804 4.009065 4.503997 36 H 10.670452 8.035755 10.037757 6.357798 4.867958 37 H 7.229847 5.223005 6.584444 6.755591 6.012424 38 H 10.343959 9.214085 10.760516 2.431368 2.709466 39 O 6.109172 6.156391 6.954341 2.447399 3.944309 40 O 4.761925 6.049647 6.195496 4.129841 5.386608 41 C 6.306254 7.180918 7.586763 3.470372 5.139257 42 C 5.908471 7.286356 7.458395 4.047892 5.596674 43 H 5.943176 7.152385 7.317273 4.363019 5.969493 44 H 7.393479 8.134693 8.652036 3.466779 5.223709 45 H 5.945549 7.924077 7.779231 5.111680 6.686555 46 H 6.780767 7.900268 8.247981 3.808881 5.327300 26 27 28 29 30 26 C 0.000000 27 C 1.531020 0.000000 28 H 7.655331 7.295925 0.000000 29 H 3.871972 3.236183 4.274546 0.000000 30 H 5.427654 5.495196 4.283278 4.296013 0.000000 31 H 1.088914 2.188298 8.232118 4.355734 6.322151 32 H 1.092987 2.159796 8.395775 4.789391 5.668117 33 H 2.156844 1.092856 6.834242 2.585705 5.715579 34 H 2.176590 2.826328 5.953882 2.734446 4.430909 35 H 2.223962 3.429772 6.924392 4.207835 4.269265 36 H 6.264205 5.691230 2.472439 2.461143 4.951002 37 H 7.333432 7.223001 2.470961 4.948062 2.474805 38 H 2.186375 1.089078 8.258484 4.154585 6.438989 39 O 4.600778 4.472488 8.585957 6.191353 4.958063 40 O 5.253236 5.689927 8.400617 6.799467 4.188514 41 C 4.981440 5.186951 9.716395 7.241339 5.855556 42 C 4.874787 5.451967 9.362864 7.187147 5.278423 43 H 6.069320 6.202710 10.445026 8.185384 6.517591 44 H 4.684089 4.910550 10.256996 7.378864 6.576301 45 H 5.756951 6.447573 10.280664 8.227480 6.110514 46 H 4.002479 4.804805 9.111626 6.659089 5.201437 31 32 33 34 35 31 H 0.000000 32 H 1.762227 0.000000 33 H 2.472588 3.055940 0.000000 34 H 2.452112 3.064590 2.689496 0.000000 35 H 2.686616 2.473716 3.817385 1.770112 0.000000 36 H 6.672135 7.179895 4.971319 4.701514 6.140119 37 H 8.097486 7.800748 7.121332 5.854559 6.188299 38 H 2.602476 2.476678 1.759920 3.846901 4.310241 39 O 5.614799 3.980956 5.437554 5.737746 4.961522 40 O 6.203128 4.643919 6.562474 5.792975 4.530295 41 C 5.872931 4.118338 6.234139 6.315963 5.218415 42 C 5.721452 4.038841 6.438354 5.867486 4.476364 43 H 6.956716 5.200714 7.244523 7.381526 6.268845 44 H 5.458136 3.722283 5.997870 6.324219 5.278057 45 H 6.513189 4.858583 7.443569 6.751233 5.230068 46 H 4.765657 3.148115 5.768687 5.033692 3.554255 36 37 38 39 40 36 H 0.000000 37 H 4.284678 0.000000 38 H 6.567347 8.209893 0.000000 39 O 8.148823 7.269787 4.622089 0.000000 40 O 8.481121 6.591538 6.164571 2.422674 0.000000 41 C 9.292652 8.272818 5.242349 1.412782 2.322029 42 C 9.137631 7.741424 5.746863 2.342860 1.397297 43 H 10.153830 8.879732 6.197690 2.059991 2.768959 44 H 9.586908 8.996910 4.779739 2.059408 3.265862 45 H 10.150639 8.540654 6.698104 3.283827 2.055718 46 H 8.707435 7.663606 5.152299 2.794655 2.064321 41 42 43 44 45 41 C 0.000000 42 C 1.526438 0.000000 43 H 1.095810 2.167562 0.000000 44 H 1.093020 2.192353 1.776416 0.000000 45 H 2.186834 1.093283 2.413595 2.715223 0.000000 46 H 2.167420 1.100876 3.054048 2.412653 1.775049 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2855257 0.1929102 0.1277380 Leave Link 202 at Tue Mar 13 20:37:49 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2341.5125413103 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036210207 Hartrees. Nuclear repulsion after empirical dispersion term = 2341.5089202895 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3700 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 = 245 GePol: Fraction of low-weight points (<1% of avg) = 6.62% GePol: Cavity surface area = 401.113 Ang**2 GePol: Cavity volume = 506.419 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084419856 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2341.5004783040 Hartrees. Leave Link 301 at Tue Mar 13 20:37:50 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= 61075 NPrTT= 188181 LenC2= 52286 LenP2D= 111713. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.80D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 20:37:53 2018, MaxMem= 3087007744 cpu: 40.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 20:37:53 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000028 0.000075 0.000115 Rot= 1.000000 -0.000011 0.000009 -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= -1555.75286750638 Leave Link 401 at Tue Mar 13 20:38:03 2018, MaxMem= 3087007744 cpu: 117.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 1.08D-14 for 2558 1814. Iteration 1 A^-1*A deviation from unit magnitude is 1.93D-14 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 5.26D-11 for 2097 2039. E= -1556.37413597620 DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37413597620 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-05 BMatP= 5.81D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=7.39D-04 OVMax= 1.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1556.37421401407 Delta-E= -0.000078037866 Rises=F Damp=F DIIS: error= 5.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37421401407 IErMin= 2 ErrMin= 5.95D-05 ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 5.81D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=1.05D-04 DE=-7.80D-05 OVMax= 4.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.15D+00 E= -1556.37421854589 Delta-E= -0.000004531823 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37421854589 IErMin= 3 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.538D-01 0.965D+00 Coeff: -0.190D-01 0.538D-01 0.965D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.73D-07 MaxDP=7.36D-05 DE=-4.53D-06 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.89D-07 CP: 1.00D+00 1.18D+00 1.10D+00 E= -1556.37421871897 Delta-E= -0.000000173075 Rises=F Damp=F DIIS: error= 6.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37421871897 IErMin= 4 ErrMin= 6.78D-06 ErrMax= 6.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-02-0.117D+00 0.546D+00 0.568D+00 Coeff: 0.359D-02-0.117D+00 0.546D+00 0.568D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=4.33D-05 DE=-1.73D-07 OVMax= 4.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.18D+00 1.21D+00 6.19D-01 E= -1556.37421881546 Delta-E= -0.000000096492 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37421881546 IErMin= 5 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.418D-01 0.955D-01 0.173D+00 0.770D+00 Coeff: 0.261D-02-0.418D-01 0.955D-01 0.173D+00 0.770D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=4.46D-06 DE=-9.65D-08 OVMax= 1.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.65D-01 9.84D-01 E= -1556.37421881863 Delta-E= -0.000000003173 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37421881863 IErMin= 6 ErrMin= 5.11D-07 ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03-0.319D-02-0.189D-01 0.525D-02 0.257D+00 0.760D+00 Coeff: 0.556D-03-0.319D-02-0.189D-01 0.525D-02 0.257D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=2.84D-06 DE=-3.17D-09 OVMax= 4.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.74D-01 1.05D+00 CP: 9.83D-01 E= -1556.37421881873 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37421881873 IErMin= 7 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.451D-02-0.224D-01-0.217D-01 0.129D-01 0.342D+00 Coeff-Com: 0.685D+00 Coeff: -0.106D-03 0.451D-02-0.224D-01-0.217D-01 0.129D-01 0.342D+00 Coeff: 0.685D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.25D-06 DE=-9.87D-11 OVMax= 1.90D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.05D-09 CP: 1.00D+00 1.18D+00 1.23D+00 6.72D-01 1.07D+00 CP: 1.07D+00 8.53D-01 E= -1556.37421881877 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37421881877 IErMin= 8 ErrMin= 3.43D-08 ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 5.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-04 0.222D-02-0.903D-02-0.987D-02-0.730D-02 0.111D+00 Coeff-Com: 0.306D+00 0.607D+00 Coeff: -0.777D-04 0.222D-02-0.903D-02-0.987D-02-0.730D-02 0.111D+00 Coeff: 0.306D+00 0.607D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=2.93D-07 DE=-3.50D-11 OVMax= 4.78D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37421882 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550697501050D+03 PE=-8.341170252340D+03 EE= 2.892598054167D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.30 (included in total energy above) Leave Link 502 at Tue Mar 13 20:57:40 2018, MaxMem= 3087007744 cpu: 14052.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 20:57:40 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.49181842D+02 Leave Link 801 at Tue Mar 13 20:57:40 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 20:57:40 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 Tue Mar 13 20:57:41 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 20:57:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 20:57:41 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= 61075 NPrTT= 188181 LenC2= 52286 LenP2D= 111713. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 300 Leave Link 701 at Tue Mar 13 20:58:07 2018, MaxMem= 3087007744 cpu: 312.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 20:58:07 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 Tue Mar 13 21:03:57 2018, MaxMem= 3087007744 cpu: 4189.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.18414893D+00 1.48236548D+00 6.64631315D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000023934 -0.000060518 0.000058919 2 6 -0.000099226 -0.000013145 -0.000038298 3 6 -0.000076198 -0.000000194 0.000008458 4 6 -0.000122202 -0.000050194 -0.000167920 5 6 -0.000147081 0.000007492 -0.000035611 6 6 -0.000191506 -0.000041379 -0.000209701 7 6 -0.000168543 -0.000029867 -0.000162440 8 8 0.000003865 -0.000099399 -0.000010062 9 14 0.000068821 -0.000092112 -0.000107061 10 1 0.000004487 -0.000001802 -0.000000955 11 6 -0.000028257 0.000062112 0.000092852 12 6 0.000071525 -0.000062469 0.000072447 13 6 0.000065216 0.000029920 0.000020766 14 6 0.000062900 0.000079243 0.000086842 15 6 0.000075745 0.000048946 0.000058701 16 6 0.000117155 0.000159295 0.000181810 17 6 0.000129252 0.000124848 0.000148103 18 6 0.000122812 0.000178477 0.000220406 19 1 0.000002152 0.000007080 0.000002494 20 1 0.000009316 0.000002938 -0.000000568 21 1 0.000006399 0.000014163 0.000021097 22 1 0.000013534 0.000009019 0.000015978 23 1 0.000019893 0.000015055 0.000026144 24 1 0.000007590 -0.000005919 0.000006241 25 1 0.000008813 -0.000007953 0.000005213 26 6 0.000020100 0.000038355 0.000173704 27 6 0.000061050 -0.000034885 0.000146740 28 1 -0.000015370 -0.000008001 -0.000018334 29 1 -0.000020506 0.000011334 0.000017442 30 1 -0.000004781 -0.000004104 -0.000017894 31 1 -0.000001991 0.000007988 0.000016651 32 1 0.000002416 0.000003644 0.000017295 33 1 0.000005387 -0.000002304 0.000010880 34 1 -0.000004916 0.000005296 0.000004918 35 1 -0.000004401 0.000009587 0.000006501 36 1 -0.000016497 0.000001241 0.000002824 37 1 -0.000001656 -0.000015480 -0.000034273 38 1 0.000006279 -0.000000596 0.000020693 39 8 0.000030624 -0.000010071 -0.000133539 40 8 0.000007487 -0.000123174 -0.000138362 41 6 0.000008908 -0.000030950 -0.000158268 42 6 -0.000006300 -0.000097503 -0.000150595 43 1 -0.000000121 -0.000000754 -0.000015511 44 1 0.000003250 -0.000003957 -0.000016133 45 1 -0.000001466 -0.000008389 -0.000016773 46 1 -0.000000025 -0.000010914 -0.000011821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220406 RMS 0.000072734 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 21:03:57 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 61 Step number 1 out of a maximum of 500 Point Number: 61 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.758583 -0.039025 0.336120 2 6 1.709764 1.747207 0.412186 3 6 2.824253 2.490101 0.022950 4 6 0.571818 2.385752 0.894269 5 6 2.799562 3.870755 0.123980 6 6 0.554775 3.770509 0.994923 7 6 1.665633 4.509128 0.614221 8 8 0.399819 -0.619769 0.755793 9 14 -0.931717 -1.155136 -0.356643 10 1 -0.316560 -0.231483 -1.417372 11 6 3.072919 -0.699356 1.391155 12 6 2.418820 -0.651941 -1.239577 13 6 -2.587291 -0.201767 -0.423226 14 6 -3.755457 -0.634129 0.218276 15 6 -2.685326 0.945422 -1.214486 16 6 -4.960721 0.038444 0.064217 17 6 -3.883433 1.634539 -1.367049 18 6 -5.028370 1.176380 -0.730902 19 1 -3.708271 -1.518040 0.840256 20 1 -1.801178 1.301638 -1.733365 21 1 -5.851416 -0.325078 0.563050 22 1 -3.925835 2.521486 -1.987919 23 1 -5.968099 1.701111 -0.854012 24 1 1.746959 -1.454466 -1.555056 25 1 2.406496 0.117449 -2.009314 26 6 3.733922 -1.775501 0.517667 27 6 3.815779 -1.194139 -0.896313 28 1 1.649350 5.588395 0.695648 29 1 3.710605 1.995584 -0.360135 30 1 -0.292250 1.802284 1.187610 31 1 4.713316 -2.049355 0.906928 32 1 3.115045 -2.676360 0.509642 33 1 4.551091 -0.385873 -0.915214 34 1 3.778217 0.104444 1.613747 35 1 2.658101 -1.064419 2.329565 36 1 3.662379 4.449521 -0.178212 37 1 -0.328451 4.270032 1.370829 38 1 4.128454 -1.939145 -1.626581 39 8 -0.444629 -2.504331 -1.264377 40 8 -1.487938 -2.201700 0.901095 41 6 -0.692292 -3.746694 -0.638957 42 6 -0.837003 -3.437005 0.848714 43 1 -1.618914 -4.180700 -1.031141 44 1 0.129074 -4.437468 -0.846037 45 1 -1.416435 -4.201040 1.373859 46 1 0.155461 -3.378121 1.321446 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 16.33494 # 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 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 13 21:03:57 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 1.758174 -0.040189 0.337168 2 6 0 1.705936 1.746054 0.409994 3 6 0 2.820667 2.489977 0.023418 4 6 0 0.565270 2.383664 0.886846 5 6 0 2.793505 3.870763 0.121904 6 6 0 0.545771 3.768575 0.985011 7 6 0 1.656862 4.508236 0.607002 8 8 0 0.399993 -0.623317 0.755528 9 14 0 -0.930320 -1.156928 -0.358747 10 1 0 -0.314130 -0.232118 -1.418067 11 6 0 3.071707 -0.696325 1.395697 12 6 0 2.422049 -0.654840 -1.236296 13 6 0 -2.584309 -0.200621 -0.421980 14 6 0 -3.751922 -0.630546 0.222171 15 6 0 -2.681322 0.947776 -1.211626 16 6 0 -4.955635 0.045795 0.072585 17 6 0 -3.877933 1.640410 -1.360027 18 6 0 -5.022290 1.184901 -0.720945 19 1 0 -3.705522 -1.515431 0.842816 20 1 0 -1.797579 1.302246 -1.732389 21 1 0 -5.845891 -0.315683 0.573673 22 1 0 -3.919607 2.528156 -1.979804 23 1 0 -5.960834 1.712516 -0.840650 24 1 0 1.751215 -1.458071 -1.552194 25 1 0 2.410860 0.113585 -2.007012 26 6 0 3.734972 -1.773905 0.525680 27 6 0 3.818698 -1.195598 -0.889469 28 1 0 1.638649 5.587617 0.686507 29 1 0 3.709136 1.996131 -0.355599 30 1 0 -0.299019 1.799415 1.178017 31 1 0 4.713961 -2.046104 0.917104 32 1 0 3.116849 -2.675289 0.518705 33 1 0 4.553561 -0.386942 -0.908925 34 1 0 3.775882 0.108739 1.617275 35 1 0 2.655951 -1.059529 2.334408 36 1 0 3.656516 4.450320 -0.178206 37 1 0 -0.339562 4.267409 1.356862 38 1 0 4.133024 -1.942013 -1.617585 39 8 0 -0.443582 -2.504585 -1.269090 40 8 0 -1.487636 -2.206043 0.896393 41 6 0 -0.691970 -3.748194 -0.646457 42 6 0 -0.837323 -3.441565 0.841773 43 1 0 -1.618530 -4.181055 -1.040046 44 1 0 0.129277 -4.438803 -0.854568 45 1 0 -1.417409 -4.206387 1.365039 46 1 0 0.154922 -3.384161 1.315140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788490 0.000000 3 C 2.762077 1.394808 0.000000 4 C 2.756851 1.391061 2.417359 0.000000 5 C 4.051394 2.404203 1.384560 2.785970 0.000000 6 C 4.049235 2.401503 2.781119 1.388523 2.409918 7 C 4.557548 2.769634 2.401745 2.404931 1.390557 8 O 1.536138 2.727416 4.011016 3.014381 5.130997 9 Si 2.993226 3.996012 5.245557 4.040307 6.274996 10 H 2.722523 3.366843 4.394841 3.595591 5.372386 11 C 1.810074 2.966843 3.478318 4.003435 4.749551 12 C 1.815024 2.997895 3.411107 4.145824 4.739595 13 C 4.411259 4.784132 6.054045 4.279182 6.767042 14 C 5.542825 5.955814 7.278468 5.307109 7.944460 15 C 4.804577 4.744990 5.845990 4.123799 6.347904 16 C 6.719571 6.883404 8.151522 6.050541 8.641874 17 C 6.121323 5.858646 6.892527 5.034175 7.188789 18 C 6.971022 6.845651 7.985567 5.936569 8.307280 19 H 5.681901 6.333127 7.701029 5.783126 8.471608 20 H 4.327653 4.130543 5.081511 3.689568 5.577969 21 H 7.612729 7.829920 9.125993 6.963300 9.610910 22 H 6.648455 6.161944 7.031760 5.324724 7.161400 23 H 8.002644 7.768178 8.858093 6.784152 9.067689 24 H 2.362230 3.757479 4.383306 4.702585 5.682029 25 H 2.438201 3.000632 3.152432 4.115078 4.335330 26 C 2.636103 4.064539 4.389637 5.240499 5.736869 27 C 2.661835 3.847816 3.925926 5.152786 5.267059 28 H 5.639904 3.852089 3.381157 3.384906 2.144774 29 H 2.903924 2.159046 1.084857 3.402608 2.140241 30 H 2.884999 2.147685 3.397413 1.083108 3.869051 31 H 3.618936 4.866809 4.995926 6.069217 6.271348 32 H 2.970303 4.642280 5.197404 5.677947 6.566033 33 H 3.080126 3.794495 3.485521 5.177597 4.721066 34 H 2.394159 2.902241 3.020449 4.002104 4.165816 35 H 2.415372 3.532307 4.238726 4.280415 5.405725 36 H 4.902447 3.385823 2.140617 3.867972 1.082008 37 H 4.898538 3.381989 3.863209 2.141993 3.390952 38 H 3.616339 4.858361 4.904866 6.141052 6.213574 39 O 3.674377 5.050513 6.105043 5.436986 7.284137 40 O 3.941947 5.104367 6.432431 5.027915 7.473659 41 C 4.551926 6.087101 7.190420 6.444482 8.413526 42 C 4.308200 5.793616 7.016679 5.991877 8.195807 43 H 5.517755 6.948763 8.083322 7.181742 9.254618 44 H 4.839561 6.506722 7.484814 7.054691 8.780689 45 H 5.338357 6.789620 8.037570 6.898439 9.193342 46 H 3.835231 5.435443 6.578772 5.798243 7.811520 6 7 8 9 10 6 C 0.000000 7 C 1.387268 0.000000 8 O 4.400298 5.285320 0.000000 9 Si 5.314612 6.302401 1.815511 0.000000 10 H 4.745498 5.518755 2.321103 1.535292 0.000000 11 C 5.146295 5.450806 2.748309 4.393910 4.426810 12 C 5.293507 5.535396 2.838497 3.501508 2.774601 13 C 5.247050 6.420254 3.235932 1.911597 2.479292 14 C 6.197124 7.470617 4.186039 2.928478 3.829822 15 C 4.816248 5.899502 3.979011 2.867610 2.652991 16 C 6.705004 7.995254 5.440301 4.223240 4.882913 17 C 5.440353 6.536634 5.282110 4.185223 4.026217 18 C 6.370946 7.577537 5.903455 4.728591 4.965953 19 H 6.783393 8.068168 4.202230 3.045328 4.273175 20 H 4.354116 5.261586 3.837557 2.947298 2.157241 21 H 7.596295 8.919788 6.256099 5.073455 5.879999 22 H 5.501669 6.458273 6.006060 5.014330 4.575382 23 H 7.063732 8.242635 6.961610 5.811369 6.000022 24 H 5.933661 6.345696 2.801463 2.950530 2.405536 25 H 5.078357 5.168611 3.495459 3.936300 2.809260 26 C 6.411012 6.617435 3.535360 4.788300 4.748735 27 C 6.234480 6.280660 3.836804 4.778737 4.276445 28 H 2.142989 1.082458 6.333619 7.292533 6.489367 29 H 3.865963 3.383652 4.364234 5.609486 4.720233 30 H 2.151397 3.389578 2.556706 3.391187 3.296514 31 H 7.154642 7.238880 4.545409 5.854599 5.833118 32 H 6.953507 7.330919 3.412914 4.410773 4.635924 33 H 6.075994 5.886567 4.480893 5.564937 4.896694 34 H 4.922171 4.986629 3.560216 5.258793 5.104672 35 H 5.439147 5.914568 2.787919 4.485968 4.856651 36 H 3.390367 2.149075 6.100704 7.246578 6.263266 37 H 1.082092 2.146158 4.982745 5.719768 5.286456 38 H 7.228603 7.258504 4.615858 5.276218 4.768724 39 O 6.738867 7.557198 2.889613 1.697592 2.281022 40 O 6.311787 7.419782 2.467389 1.728184 3.260402 41 C 7.790732 8.675068 3.594830 2.618062 3.619522 42 C 7.342995 8.335191 3.079109 2.582530 3.959944 43 H 8.484201 9.431051 4.467216 3.175397 4.175939 44 H 8.421316 9.193433 4.150136 3.484148 4.267358 45 H 8.221831 9.272023 4.063600 3.536650 4.975713 46 H 7.171010 8.065185 2.827629 2.990019 4.198310 11 12 13 14 15 11 C 0.000000 12 C 2.711303 0.000000 13 C 5.961560 5.092449 0.000000 14 C 6.924118 6.343944 1.401102 0.000000 15 C 6.526756 5.349147 1.397056 2.386012 0.000000 16 C 8.169430 7.525574 2.434852 1.388789 2.763199 17 C 7.832742 6.706210 2.437784 2.770644 1.390556 18 C 8.575079 7.685597 2.820071 2.408142 2.403565 19 H 6.848901 6.527667 2.141391 1.081839 3.367062 20 H 6.122839 4.677771 2.143531 3.372750 1.085286 21 H 8.963491 8.470528 3.412108 2.146485 3.846832 22 H 8.406531 7.134484 3.414097 3.854115 2.149662 23 H 9.612001 8.719726 3.903370 3.390990 3.387868 24 H 3.318738 1.093157 4.653529 5.841035 5.054846 25 H 3.559649 1.088395 5.250025 6.595671 5.220999 26 C 1.535587 2.465894 6.580775 7.579774 7.182938 27 C 2.455453 1.537315 6.496693 7.672635 6.851868 28 H 6.484176 6.578689 7.250228 8.242536 6.617641 29 H 3.274549 3.075690 6.666151 7.930992 6.532211 30 H 4.199750 4.388221 3.432592 4.329076 3.480094 31 H 2.178979 3.438838 7.646155 8.611499 8.257422 32 H 2.165051 2.764957 6.285863 7.172791 7.052618 33 H 2.757334 2.173082 7.156886 8.385689 7.363195 34 H 1.092285 3.249428 6.686276 7.691599 7.099446 35 H 1.089012 3.601167 5.982953 6.760652 6.714917 36 H 5.413606 5.357809 7.787077 8.992244 7.314640 37 H 6.023033 6.211239 5.307209 6.076322 4.806343 38 H 3.428994 2.174772 7.041625 8.202257 7.412893 39 O 4.767405 3.410934 3.257078 4.084238 4.114557 40 O 4.828682 4.715955 2.638658 2.839676 3.976833 41 C 5.258285 4.428754 4.026985 4.453937 5.131186 42 C 4.808710 4.765261 3.892653 4.096416 5.184890 43 H 6.330443 5.366468 4.142292 4.330204 5.240598 44 H 5.265713 4.440822 5.051026 5.543094 6.086229 45 H 5.698565 5.841392 4.538861 4.420718 5.899328 46 H 3.967189 4.370227 4.544877 4.903103 5.761467 16 17 18 19 20 16 C 0.000000 17 C 2.399295 0.000000 18 C 1.389855 1.387611 0.000000 19 H 2.143237 3.852477 3.386890 0.000000 20 H 3.848366 2.140300 3.381649 4.267462 0.000000 21 H 1.083657 3.382064 2.146185 2.468403 4.931982 22 H 3.383455 1.083491 2.145919 4.935951 2.463143 23 H 2.149972 2.147889 1.083315 4.282538 4.277407 24 H 7.062815 6.428439 7.318240 5.959475 4.499528 25 H 7.654709 6.503746 7.619278 6.941566 4.381700 26 C 8.890627 8.553933 9.327285 7.451734 6.720915 27 C 8.913783 8.215991 9.157415 7.727677 6.204217 28 H 8.635581 7.085296 8.107585 8.890325 6.001927 29 H 8.891873 7.661529 8.776637 8.291225 5.718473 30 H 5.097179 4.390396 5.127668 4.764958 3.311091 31 H 9.929266 9.622700 10.388319 8.436517 7.786617 32 H 8.530435 8.431007 9.093040 6.927847 6.711170 33 H 9.569506 8.683533 9.705821 8.517895 6.623325 34 H 8.867322 8.354114 9.166964 7.694746 6.611215 35 H 8.017096 7.976852 8.563179 6.549888 6.476939 36 H 9.676357 8.127744 9.288660 9.530597 6.486371 37 H 6.385885 5.177131 5.978886 6.710825 4.523437 38 H 9.455780 8.779267 9.716034 8.226685 6.760950 39 O 5.353798 5.383682 5.905704 4.009841 4.066930 40 O 4.216213 5.059659 5.158300 2.323539 4.394844 41 C 5.752409 6.300524 6.564499 4.035426 5.282855 42 C 5.451038 6.318204 6.431191 3.454932 5.481983 43 H 5.499134 6.252739 6.362459 3.873791 5.529736 44 H 6.843066 7.298634 7.627748 5.112034 6.119067 45 H 5.680716 6.903999 6.812671 3.570633 6.331163 46 H 6.279039 6.976157 7.198993 4.314890 5.921326 21 22 23 24 25 21 H 0.000000 22 H 4.279981 0.000000 23 H 2.475300 2.475792 0.000000 24 H 7.971222 6.944859 8.368668 0.000000 25 H 8.661302 6.775375 8.602455 1.764113 0.000000 26 C 9.691319 9.131142 10.393779 2.890087 3.424969 27 C 9.814241 8.656589 10.202880 2.186912 2.223706 28 H 9.533101 6.882131 8.666068 7.393658 6.149502 29 H 9.874542 7.817852 9.686280 4.146904 2.820756 30 H 5.967132 4.859172 6.011548 4.718976 4.508867 31 H 10.706202 10.190899 11.452867 3.901420 4.303369 32 H 9.268305 9.101104 10.173741 2.763187 3.828248 33 H 10.504846 9.024365 10.722168 3.068267 2.459164 34 H 9.687505 8.832502 10.169421 4.074274 3.872824 35 H 8.714059 8.644181 9.592403 4.010369 4.503797 36 H 10.657197 8.021104 10.021368 6.358231 4.868620 37 H 7.206787 5.193753 6.554024 6.753894 6.011216 38 H 10.345303 9.217292 10.763139 2.431356 2.709794 39 O 6.113266 6.157625 6.957555 2.447952 3.942991 40 O 4.761512 6.049763 6.195314 4.128583 5.385973 41 C 6.311398 7.182480 7.590651 3.469031 5.137314 42 C 5.910057 7.286929 7.459588 4.045473 5.595119 43 H 5.951115 7.154831 7.323219 4.362581 5.967825 44 H 7.398826 8.136223 8.656117 3.464409 5.220918 45 H 5.947713 7.924837 7.780821 5.109174 6.684948 46 H 6.780494 7.900249 8.247789 3.805204 5.325427 26 27 28 29 30 26 C 0.000000 27 C 1.531044 0.000000 28 H 7.655876 7.297145 0.000000 29 H 3.871756 3.237925 4.274537 0.000000 30 H 5.428374 5.495471 4.283294 4.296042 0.000000 31 H 1.088910 2.188278 8.233129 4.355354 6.323453 32 H 1.092985 2.159868 8.395763 4.789298 5.667965 33 H 2.156813 1.092853 6.836481 2.588100 5.716907 34 H 2.176603 2.826110 5.954174 2.731106 4.433525 35 H 2.223986 3.429851 6.923512 4.205044 4.271141 36 H 6.264390 5.692854 2.472441 2.461154 4.951050 37 H 7.334178 7.223682 2.470959 4.948048 2.474797 38 H 2.186387 1.089077 8.259908 4.157075 6.438687 39 O 4.606018 4.474884 8.581595 6.191605 4.953146 40 O 5.253552 5.689243 8.399931 6.799426 4.187580 41 C 4.986937 5.188538 9.714213 7.242348 5.853126 42 C 4.877180 5.451614 9.363795 7.188360 5.279271 43 H 6.075019 6.204762 10.441127 8.185971 6.513596 44 H 4.691248 4.912375 10.255838 7.380565 6.574968 45 H 5.759212 6.447051 10.282140 8.228808 6.111910 46 H 4.004114 4.803474 9.115340 6.661182 5.205222 31 32 33 34 35 31 H 0.000000 32 H 1.762203 0.000000 33 H 2.472434 3.055945 0.000000 34 H 2.452261 3.064635 2.689270 0.000000 35 H 2.686537 2.473840 3.817395 1.770133 0.000000 36 H 6.672437 7.179918 4.973705 4.699715 6.137816 37 H 8.098884 7.800662 7.123162 5.856554 6.189100 38 H 2.602493 2.476699 1.759914 3.846746 4.310309 39 O 5.620489 3.987733 5.439262 5.741467 4.967946 40 O 6.203694 4.643719 6.562345 5.795042 4.533398 41 C 5.879279 4.125025 6.235584 6.321560 5.227146 42 C 5.724485 4.040672 6.438734 5.872624 4.483862 43 H 6.963397 5.207769 7.246185 7.386702 6.277106 44 H 5.466549 3.731146 5.999569 6.331499 5.288964 45 H 6.516223 4.860045 7.443894 6.756789 5.237810 46 H 4.767983 3.147987 5.768692 5.040137 3.563421 36 37 38 39 40 36 H 0.000000 37 H 4.284686 0.000000 38 H 6.569688 8.210255 0.000000 39 O 8.146873 7.264045 4.624203 0.000000 40 O 8.480816 6.590576 6.162923 2.422497 0.000000 41 C 9.292159 8.269666 5.242704 1.412774 2.322004 42 C 9.138752 7.742181 5.744688 2.342798 1.397285 43 H 10.152316 8.874541 6.198970 2.059979 2.769043 44 H 9.587252 8.994908 4.779764 2.059416 3.265806 45 H 10.152088 8.542075 6.695576 3.283763 2.055708 46 H 8.710358 7.667645 5.148393 2.794656 2.064294 41 42 43 44 45 41 C 0.000000 42 C 1.526427 0.000000 43 H 1.095808 2.167573 0.000000 44 H 1.093022 2.192344 1.776419 0.000000 45 H 2.186851 1.093280 2.413612 2.715309 0.000000 46 H 2.167397 1.100873 3.054026 2.412583 1.775041 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2852549 0.1933679 0.1278350 Leave Link 202 at Tue Mar 13 21:03:58 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2341.8885094687 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036234520 Hartrees. Nuclear repulsion after empirical dispersion term = 2341.8848860167 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3705 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 250 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 400.991 Ang**2 GePol: Cavity volume = 506.380 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084392661 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2341.8764467506 Hartrees. Leave Link 301 at Tue Mar 13 21:03:58 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= 61075 NPrTT= 188181 LenC2= 52294 LenP2D= 111741. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.80D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 21:04:02 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 21:04:02 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000025 0.000076 0.000107 Rot= 1.000000 -0.000008 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= -1555.75289376827 Leave Link 401 at Tue Mar 13 21:04:12 2018, MaxMem= 3087007744 cpu: 117.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 7.87D-15 for 1848 347. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3256. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-11 for 2106 2048. E= -1556.37420396478 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37420396478 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-05 BMatP= 5.84D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.87D-04 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1556.37428210712 Delta-E= -0.000078142344 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37428210712 IErMin= 2 ErrMin= 5.66D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 5.84D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=9.99D-05 DE=-7.81D-05 OVMax= 4.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.15D+00 E= -1556.37428663395 Delta-E= -0.000004526823 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37428663395 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.503D-01 0.968D+00 Coeff: -0.187D-01 0.503D-01 0.968D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=7.71D-05 DE=-4.53D-06 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.86D-07 CP: 1.00D+00 1.18D+00 1.10D+00 E= -1556.37428680700 Delta-E= -0.000000173052 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37428680700 IErMin= 4 ErrMin= 6.86D-06 ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-02-0.116D+00 0.545D+00 0.568D+00 Coeff: 0.356D-02-0.116D+00 0.545D+00 0.568D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=4.69D-05 DE=-1.73D-07 OVMax= 4.79D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 1.18D+00 1.21D+00 6.16D-01 E= -1556.37428690121 Delta-E= -0.000000094213 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37428690121 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.418D-01 0.960D-01 0.176D+00 0.768D+00 Coeff: 0.260D-02-0.418D-01 0.960D-01 0.176D+00 0.768D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.98D-08 MaxDP=4.29D-06 DE=-9.42D-08 OVMax= 1.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.21D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.63D-01 9.78D-01 E= -1556.37428690420 Delta-E= -0.000000002985 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37428690420 IErMin= 6 ErrMin= 5.00D-07 ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-03-0.319D-02-0.189D-01 0.561D-02 0.256D+00 0.760D+00 Coeff: 0.554D-03-0.319D-02-0.189D-01 0.561D-02 0.256D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.82D-06 DE=-2.98D-09 OVMax= 3.94D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.72D-01 1.04D+00 CP: 9.88D-01 E= -1556.37428690451 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37428690451 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.449D-02-0.223D-01-0.217D-01 0.128D-01 0.341D+00 Coeff-Com: 0.686D+00 Coeff: -0.105D-03 0.449D-02-0.223D-01-0.217D-01 0.128D-01 0.341D+00 Coeff: 0.686D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.22D-06 DE=-3.09D-10 OVMax= 1.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 1.00D+00 1.18D+00 1.23D+00 6.70D-01 1.06D+00 CP: 1.07D+00 8.59D-01 E= -1556.37428690452 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37428690452 IErMin= 8 ErrMin= 3.20D-08 ErrMax= 3.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 5.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-04 0.221D-02-0.903D-02-0.989D-02-0.725D-02 0.110D+00 Coeff-Com: 0.307D+00 0.607D+00 Coeff: -0.771D-04 0.221D-02-0.903D-02-0.989D-02-0.725D-02 0.110D+00 Coeff: 0.307D+00 0.607D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=2.92D-07 DE=-1.68D-11 OVMax= 4.67D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37428690 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550697546918D+03 PE=-8.341921697519D+03 EE= 2.892973416946D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.30 (included in total energy above) Leave Link 502 at Tue Mar 13 21:23:52 2018, MaxMem= 3087007744 cpu: 14092.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 21:23:52 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.50058824D+02 Leave Link 801 at Tue Mar 13 21:23:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 21:23:52 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 Tue Mar 13 21:23:53 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 21:23:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 21:23:53 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= 61075 NPrTT= 188181 LenC2= 52294 LenP2D= 111741. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Tue Mar 13 21:24:19 2018, MaxMem= 3087007744 cpu: 314.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 21:24:19 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 Tue Mar 13 21:30:08 2018, MaxMem= 3087007744 cpu: 4175.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.18068033D+00 1.48388764D+00 6.68222595D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000019846 -0.000062874 0.000061169 2 6 -0.000098468 -0.000013800 -0.000036868 3 6 -0.000075415 0.000000419 0.000010614 4 6 -0.000120864 -0.000050982 -0.000168626 5 6 -0.000148667 0.000007117 -0.000034396 6 6 -0.000193507 -0.000044471 -0.000212729 7 6 -0.000169726 -0.000031204 -0.000165035 8 8 0.000008512 -0.000101745 -0.000006063 9 14 0.000069096 -0.000087344 -0.000098191 10 1 0.000004390 -0.000001653 -0.000000337 11 6 -0.000023985 0.000062008 0.000090537 12 6 0.000070467 -0.000062187 0.000071701 13 6 0.000066990 0.000030756 0.000023439 14 6 0.000066998 0.000076290 0.000084896 15 6 0.000079031 0.000049776 0.000061147 16 6 0.000114158 0.000156197 0.000173200 17 6 0.000130529 0.000125750 0.000147361 18 6 0.000125052 0.000172485 0.000214461 19 1 0.000002471 0.000006599 0.000002358 20 1 0.000008102 0.000002580 -0.000000399 21 1 0.000004324 0.000013487 0.000020706 22 1 0.000013226 0.000009341 0.000016020 23 1 0.000014015 0.000018167 0.000025334 24 1 0.000007823 -0.000005698 0.000006233 25 1 0.000008424 -0.000007790 0.000005146 26 6 0.000023305 0.000038832 0.000169440 27 6 0.000061295 -0.000033400 0.000142854 28 1 -0.000015444 -0.000008720 -0.000018729 29 1 -0.000020552 0.000011768 0.000017889 30 1 -0.000005267 -0.000004807 -0.000016857 31 1 -0.000001615 0.000008037 0.000016119 32 1 0.000002601 0.000003744 0.000016776 33 1 0.000005016 -0.000002319 0.000010463 34 1 -0.000004725 0.000005141 0.000004636 35 1 -0.000003738 0.000009517 0.000006315 36 1 -0.000016620 0.000001304 0.000003011 37 1 -0.000001554 -0.000016187 -0.000034833 38 1 0.000006201 -0.000000398 0.000020279 39 8 0.000026785 -0.000007740 -0.000129703 40 8 0.000006702 -0.000120106 -0.000134379 41 6 0.000003764 -0.000028106 -0.000156527 42 6 -0.000009162 -0.000095617 -0.000148720 43 1 -0.000000185 0.000000008 -0.000015096 44 1 0.000002253 -0.000003413 -0.000015992 45 1 -0.000001665 -0.000007837 -0.000016682 46 1 -0.000000522 -0.000010925 -0.000011943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214461 RMS 0.000072031 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 21:30:08 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 62 Step number 1 out of a maximum of 500 Point Number: 62 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.758174 -0.040189 0.337168 2 6 1.705936 1.746054 0.409994 3 6 2.820667 2.489977 0.023418 4 6 0.565270 2.383664 0.886846 5 6 2.793505 3.870763 0.121904 6 6 0.545771 3.768575 0.985011 7 6 1.656862 4.508236 0.607002 8 8 0.399993 -0.623317 0.755528 9 14 -0.930320 -1.156928 -0.358747 10 1 -0.314130 -0.232118 -1.418067 11 6 3.071707 -0.696325 1.395697 12 6 2.422049 -0.654840 -1.236296 13 6 -2.584309 -0.200621 -0.421980 14 6 -3.751922 -0.630546 0.222171 15 6 -2.681322 0.947776 -1.211626 16 6 -4.955635 0.045795 0.072585 17 6 -3.877933 1.640410 -1.360027 18 6 -5.022290 1.184901 -0.720945 19 1 -3.705522 -1.515431 0.842816 20 1 -1.797579 1.302246 -1.732389 21 1 -5.845891 -0.315683 0.573673 22 1 -3.919607 2.528156 -1.979804 23 1 -5.960834 1.712516 -0.840650 24 1 1.751215 -1.458071 -1.552194 25 1 2.410860 0.113585 -2.007012 26 6 3.734972 -1.773905 0.525680 27 6 3.818698 -1.195598 -0.889469 28 1 1.638649 5.587617 0.686507 29 1 3.709136 1.996131 -0.355599 30 1 -0.299019 1.799415 1.178017 31 1 4.713961 -2.046104 0.917104 32 1 3.116849 -2.675289 0.518705 33 1 4.553561 -0.386942 -0.908925 34 1 3.775882 0.108739 1.617275 35 1 2.655951 -1.059529 2.334408 36 1 3.656516 4.450320 -0.178206 37 1 -0.339562 4.267409 1.356862 38 1 4.133024 -1.942013 -1.617585 39 8 -0.443582 -2.504585 -1.269090 40 8 -1.487636 -2.206043 0.896393 41 6 -0.691970 -3.748194 -0.646457 42 6 -0.837323 -3.441565 0.841773 43 1 -1.618530 -4.181055 -1.040046 44 1 0.129277 -4.438803 -0.854568 45 1 -1.417409 -4.206387 1.365039 46 1 0.154922 -3.384161 1.315140 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 16.60406 # 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 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 13 21:30:08 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 1.757846 -0.041400 0.338272 2 6 0 1.702126 1.744839 0.407856 3 6 0 2.817066 2.489849 0.023981 4 6 0 0.558696 2.381457 0.879362 5 6 0 2.787342 3.870762 0.119826 6 6 0 0.536632 3.766520 0.974905 7 6 0 1.647917 4.507280 0.599613 8 8 0 0.400305 -0.626980 0.755401 9 14 0 -0.928892 -1.158641 -0.360707 10 1 0 -0.311613 -0.232624 -1.418535 11 6 0 3.070674 -0.693293 1.400171 12 6 0 2.425266 -0.657730 -1.233009 13 6 0 -2.581284 -0.199409 -0.420662 14 6 0 -3.748386 -0.626993 0.225987 15 6 0 -2.677244 0.950203 -1.208676 16 6 0 -4.950558 0.053032 0.080745 17 6 0 -3.872358 1.646307 -1.352998 18 6 0 -5.016180 1.193348 -0.711137 19 1 0 -3.702802 -1.512878 0.845260 20 1 0 -1.793886 1.302978 -1.731252 21 1 0 -5.840418 -0.306485 0.583956 22 1 0 -3.913271 2.534882 -1.971635 23 1 0 -5.953548 1.723826 -0.827482 24 1 0 1.755471 -1.461688 -1.549290 25 1 0 2.415129 0.109741 -2.004686 26 6 0 3.736161 -1.772266 0.533572 27 6 0 3.821643 -1.196994 -0.882733 28 1 0 1.627697 5.586773 0.677098 29 1 0 3.707697 1.996721 -0.350859 30 1 0 -0.305761 1.796388 1.168415 31 1 0 4.714772 -2.042789 0.927082 32 1 0 3.118804 -2.674182 0.527681 33 1 0 4.556027 -0.387922 -0.902787 34 1 0 3.773715 0.113055 1.620676 35 1 0 2.654073 -1.054653 2.339212 36 1 0 3.650527 4.451152 -0.178161 37 1 0 -0.350853 4.264617 1.342591 38 1 0 4.137591 -1.944789 -1.608723 39 8 0 -0.442639 -2.504744 -1.273735 40 8 0 -1.487359 -2.210297 0.891799 41 6 0 -0.691871 -3.749595 -0.653944 42 6 0 -0.837774 -3.446084 0.834859 43 1 0 -1.618432 -4.181179 -1.048920 44 1 0 0.129170 -4.440119 -0.863152 45 1 0 -1.418560 -4.211661 1.356234 46 1 0 0.154278 -3.390269 1.308815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788462 0.000000 3 C 2.761874 1.394809 0.000000 4 C 2.756987 1.391054 2.417367 0.000000 5 C 4.051246 2.404206 1.384555 2.785999 0.000000 6 C 4.049311 2.401481 2.781101 1.388530 2.409922 7 C 4.557508 2.769619 2.401726 2.404951 1.390554 8 O 1.536171 2.727829 4.011276 3.015153 5.131432 9 Si 2.992551 3.992887 5.243250 4.035218 6.271859 10 H 2.721323 3.361728 4.391053 3.587644 5.367296 11 C 1.810003 2.966834 3.477156 4.004418 4.748701 12 C 1.815003 2.997951 3.411859 4.145220 4.740095 13 C 4.407833 4.776415 6.047478 4.267365 6.758740 14 C 5.538422 5.946994 7.270534 5.294206 7.934533 15 C 4.800661 4.735346 5.837584 4.108491 6.336899 16 C 6.714009 6.872220 8.141086 6.034172 8.628540 17 C 6.116203 5.846809 6.881571 5.015786 7.174191 18 C 6.965148 6.833149 7.973773 5.917815 8.291804 19 H 5.678113 6.325922 7.694479 5.772987 8.463559 20 H 4.324937 4.122271 5.074483 3.676011 5.568452 21 H 7.606855 7.818498 9.115102 6.947010 9.597034 22 H 6.643377 6.149701 7.020110 5.305677 7.145418 23 H 7.996287 7.754730 8.845080 6.764253 9.050409 24 H 2.362226 3.757005 4.383698 4.701105 5.682054 25 H 2.438096 3.000380 3.153087 4.113973 4.335594 26 C 2.635862 4.064866 4.389766 5.241113 5.737178 27 C 2.661862 3.848682 3.927355 5.153359 5.268497 28 H 5.639865 3.852076 3.381139 3.384927 2.144767 29 H 2.903577 2.159030 1.084852 3.402598 2.140241 30 H 2.885321 2.147723 3.397450 1.083117 3.869090 31 H 3.618794 4.867418 4.996167 6.070354 6.271901 32 H 2.969785 4.642099 5.197304 5.677792 6.566011 33 H 3.080604 3.796210 3.487757 5.179206 4.723386 34 H 2.394190 2.902608 3.018901 4.003941 4.164834 35 H 2.415298 3.531783 4.236786 4.281194 5.403994 36 H 4.902242 3.385826 2.140615 3.867999 1.082006 37 H 4.898679 3.381971 3.863191 2.141997 3.390951 38 H 3.616194 4.859160 4.906681 6.141291 6.215440 39 O 3.675427 5.048438 6.103745 5.432629 7.281612 40 O 3.942317 5.103931 6.432150 5.026997 7.473172 41 C 4.553714 6.086661 7.190471 6.442417 8.412698 42 C 4.309955 5.794748 7.017883 5.992691 8.196889 43 H 5.519178 6.947373 8.082535 7.178185 9.252598 44 H 4.841976 6.507178 7.485736 7.053705 8.780825 45 H 5.340119 6.791023 8.039008 6.899721 9.194775 46 H 3.837748 5.438464 6.581567 5.801793 7.814685 6 7 8 9 10 6 C 0.000000 7 C 1.387272 0.000000 8 O 4.401092 5.285966 0.000000 9 Si 5.309316 6.298002 1.815248 0.000000 10 H 4.737218 5.511749 2.321280 1.535428 0.000000 11 C 5.147053 5.450789 2.747908 4.394743 4.426871 12 C 5.292996 5.535350 2.838167 3.501743 2.775904 13 C 5.234271 6.409370 3.233545 1.911575 2.479568 14 C 6.182654 7.457911 4.182333 2.928549 3.830324 15 C 4.798819 5.884703 3.976985 2.867579 2.653173 16 C 6.685714 7.978059 5.435928 4.223367 4.883569 17 C 5.417899 6.517000 5.279093 4.185255 4.026608 18 C 6.348045 7.557143 5.899376 4.728697 4.966564 19 H 6.772124 8.058092 4.198616 3.045393 4.273638 20 H 4.338621 5.248475 3.837011 2.947232 2.157081 21 H 7.576871 8.902120 6.251298 5.073622 5.880740 22 H 5.477287 6.436496 6.003418 5.014351 4.575691 23 H 7.038724 8.219884 6.957245 5.811511 6.000706 24 H 5.932225 6.344914 2.800860 2.951335 2.408430 25 H 5.077278 5.168108 3.495763 3.936234 2.809966 26 C 6.411701 6.617993 3.533953 4.789467 4.750336 27 C 6.235270 6.281813 3.835878 4.779285 4.277955 28 H 2.142996 1.082459 6.334300 7.287922 6.482129 29 H 3.865940 3.383637 4.364226 5.608420 4.718556 30 H 2.151393 3.389592 2.557698 3.385071 3.287740 31 H 7.155922 7.239906 4.544075 5.855857 5.834652 32 H 6.953435 7.330899 3.410737 4.412476 4.638612 33 H 6.077883 5.888745 4.480711 5.565268 4.897350 34 H 4.923772 4.987063 3.560373 5.259050 5.103549 35 H 5.439540 5.913853 2.787621 4.487540 4.857127 36 H 3.390373 2.149076 6.101059 7.243907 6.258982 37 H 1.082092 2.146156 4.983648 5.713762 5.277360 38 H 7.229183 7.259781 4.614435 5.276820 4.771069 39 O 6.733803 7.553035 2.890319 1.697662 2.280496 40 O 6.310767 7.418974 2.467543 1.728188 3.260553 41 C 7.788090 8.673061 3.595806 2.618245 3.619154 42 C 7.343723 8.336067 3.080016 2.582649 3.959919 43 H 8.479746 9.427408 4.468020 3.175663 4.175581 44 H 8.419822 9.192510 4.151296 3.484257 4.266820 45 H 8.223111 9.273386 4.064382 3.536748 4.975681 46 H 7.174770 8.068780 2.828880 2.990104 4.198358 11 12 13 14 15 11 C 0.000000 12 C 2.711356 0.000000 13 C 5.958522 5.092692 0.000000 14 C 6.919731 6.343784 1.401110 0.000000 15 C 6.522708 5.349921 1.397062 2.386033 0.000000 16 C 8.163213 7.525551 2.434871 1.388794 2.763238 17 C 7.826835 6.706940 2.437783 2.770641 1.390570 18 C 8.568211 7.685959 2.820083 2.408141 2.403599 19 H 6.845409 6.527152 2.141394 1.081837 3.367075 20 H 6.120037 4.679088 2.143550 3.372780 1.085291 21 H 8.956751 8.470317 3.412137 2.146501 3.846878 22 H 8.400338 7.135502 3.414096 3.854112 2.149669 23 H 9.604243 8.720137 3.903396 3.391001 3.387915 24 H 3.319564 1.093164 4.655598 5.843010 5.057885 25 H 3.559164 1.088393 5.250604 6.596028 5.222286 26 C 1.535593 2.466059 6.579859 7.577908 7.181854 27 C 2.455467 1.537325 6.496626 7.671994 6.852169 28 H 6.484154 6.578636 7.238819 8.229013 6.602003 29 H 3.272320 3.077162 6.661767 7.925263 6.526755 30 H 4.201492 4.387259 3.418534 4.314234 3.462734 31 H 2.178993 3.438927 7.645057 8.609358 8.255990 32 H 2.165057 2.765339 6.286084 7.172189 7.053033 33 H 2.757379 2.173013 7.156060 8.384185 7.362361 34 H 1.092286 3.248991 6.682118 7.686015 7.093724 35 H 1.089007 3.601480 5.979741 6.755745 6.710432 36 H 5.412271 5.358605 7.779588 8.983029 7.304745 37 H 6.024204 6.210479 5.292580 6.059528 4.786062 38 H 3.428993 2.174796 7.042806 8.203132 7.415052 39 O 4.772263 3.411452 3.258236 4.086939 4.115136 40 O 4.830674 4.715285 2.638730 2.839436 3.977006 41 C 5.264704 4.428486 4.028414 4.457264 5.132011 42 C 4.813876 4.764287 3.893207 4.097519 5.185270 43 H 6.336490 5.366571 4.144428 4.335242 5.241916 44 H 5.273877 4.440194 5.052324 5.546314 6.086947 45 H 5.703864 5.840343 4.539543 4.422148 5.899821 46 H 3.973335 4.368641 4.544885 4.902958 5.761508 16 17 18 19 20 16 C 0.000000 17 C 2.399304 0.000000 18 C 1.389857 1.387619 0.000000 19 H 2.143234 3.852472 3.386885 0.000000 20 H 3.848412 2.140326 3.381691 4.267485 0.000000 21 H 1.083663 3.382078 2.146190 2.468413 4.932036 22 H 3.383461 1.083490 2.145921 4.935946 2.463161 23 H 2.149981 2.147913 1.083329 4.282543 4.277465 24 H 7.065566 6.432000 7.321679 5.960641 4.502713 25 H 7.655429 6.505246 7.620488 6.941482 4.383422 26 C 8.887961 8.551920 9.324572 7.450007 6.720712 27 C 8.913045 8.216030 9.156981 7.726773 6.205160 28 H 8.616923 7.063934 8.085202 8.879615 5.988178 29 H 8.884233 7.654039 8.768195 8.286344 5.714384 30 H 5.079021 4.370430 5.107291 4.753479 3.296367 31 H 9.926095 9.620134 10.384978 8.434634 7.786111 32 H 8.529481 8.430890 9.092327 6.927034 6.712309 33 H 9.567494 8.682076 9.703829 8.516423 6.623209 34 H 8.859342 8.346019 9.157873 7.690465 6.606778 35 H 8.009872 7.970062 8.555169 6.546123 6.473904 36 H 9.663807 8.114259 9.274113 9.523052 6.478019 37 H 6.362938 5.150023 5.951114 6.697936 4.505791 38 H 9.457275 8.781836 9.718286 8.226807 6.763536 39 O 5.357067 5.385208 5.908441 4.012805 4.066194 40 O 4.215947 5.059715 5.158176 2.323090 4.395162 41 C 5.756402 6.302375 6.567770 4.039334 5.282379 42 C 5.452293 6.318850 6.432224 3.456267 5.482032 43 H 5.505247 6.255576 6.367442 3.879735 5.529226 44 H 6.847116 7.300463 7.631100 5.115801 6.118408 45 H 5.682384 6.904842 6.814031 3.572434 6.331247 46 H 6.278840 6.976112 7.198846 4.314690 5.921479 21 22 23 24 25 21 H 0.000000 22 H 4.279989 0.000000 23 H 2.475302 2.475809 0.000000 24 H 7.973881 6.948783 8.372424 0.000000 25 H 8.661892 6.777245 8.603827 1.764064 0.000000 26 C 9.688236 9.129151 10.390649 2.891004 3.424884 27 C 9.813236 8.656876 10.202382 2.187105 2.223649 28 H 9.513775 6.858000 8.640683 7.392831 6.148976 29 H 9.866364 7.809974 9.676844 4.148255 2.822511 30 H 5.949462 4.839361 5.990523 4.716954 4.507393 31 H 10.702547 10.188266 11.448971 3.902250 4.303139 32 H 9.266974 9.101154 10.172832 2.764530 3.828611 33 H 10.502529 9.022984 10.719903 3.068233 2.458718 34 H 9.678965 8.823814 10.159120 4.074532 3.871565 35 H 8.706150 8.637023 9.583268 4.011684 4.503593 36 H 10.643965 8.006228 10.004908 6.358688 4.869318 37 H 7.183719 5.164000 6.523421 6.752048 6.009818 38 H 10.346620 9.220387 10.765694 2.431340 2.710120 39 O 6.117138 6.158748 6.960608 2.448589 3.941657 40 O 4.761133 6.049878 6.195167 4.127382 5.385314 41 C 6.316244 7.183897 7.594320 3.467801 5.135409 42 C 5.911555 7.287458 7.460730 4.043132 5.593593 43 H 5.958582 7.157035 7.328802 4.362250 5.966163 44 H 7.403853 8.137611 8.659963 3.462181 5.218231 45 H 5.949760 7.925537 7.782335 5.106750 6.683372 46 H 6.780230 7.900235 8.247622 3.801580 5.323608 26 27 28 29 30 26 C 0.000000 27 C 1.531067 0.000000 28 H 7.656480 7.298354 0.000000 29 H 3.871472 3.239705 4.274526 0.000000 30 H 5.429129 5.495726 4.283302 4.296065 0.000000 31 H 1.088904 2.188260 8.234242 4.354879 6.324814 32 H 1.092985 2.159938 8.395779 4.789150 5.667819 33 H 2.156784 1.092849 6.838724 2.590523 5.718223 34 H 2.176613 2.825878 5.954605 2.727546 4.436245 35 H 2.224009 3.429928 6.922761 4.202081 4.273150 36 H 6.264570 5.694494 2.472437 2.461164 4.951087 37 H 7.334995 7.224333 2.470959 4.948026 2.474778 38 H 2.186399 1.089074 8.261294 4.159631 6.438344 39 O 4.611427 4.477410 8.576986 6.191945 4.947986 40 O 5.254080 5.688695 8.399046 6.799398 4.186432 41 C 4.992743 5.190368 9.711840 7.243494 5.850469 42 C 4.879889 5.451486 9.364612 7.189671 5.279944 43 H 6.081020 6.207044 10.436924 8.186659 6.509300 44 H 4.698794 4.914530 10.254586 7.382494 6.573466 45 H 5.761819 6.446775 10.283493 8.230230 6.113121 46 H 4.006097 4.802385 9.119064 6.663405 5.208911 31 32 33 34 35 31 H 0.000000 32 H 1.762184 0.000000 33 H 2.472288 3.055950 0.000000 34 H 2.452412 3.064676 2.689025 0.000000 35 H 2.686448 2.473963 3.817397 1.770151 0.000000 36 H 6.672740 7.179925 4.976109 4.697880 6.135469 37 H 8.100406 7.800611 7.124978 5.858742 6.190111 38 H 2.602508 2.476724 1.759906 3.846576 4.310378 39 O 5.626357 3.994707 5.441067 5.745271 4.974513 40 O 6.204493 4.643760 6.562325 5.797252 4.536736 41 C 5.885967 4.132068 6.237243 6.327355 5.236127 42 C 5.727871 4.042858 6.439322 5.877994 4.491660 43 H 6.970421 5.215182 7.248041 7.392053 6.285610 44 H 5.475388 3.740436 6.001578 6.339047 5.300155 45 H 6.519657 4.861894 7.444451 6.762604 5.245882 46 H 4.770694 3.148232 5.768940 5.046867 3.572925 36 37 38 39 40 36 H 0.000000 37 H 4.284685 0.000000 38 H 6.572047 8.210548 0.000000 39 O 8.144863 7.257949 4.626476 0.000000 40 O 8.480424 6.589337 6.161426 2.422329 0.000000 41 C 9.291665 8.266198 5.243341 1.412768 2.321973 42 C 9.139880 7.742725 5.742755 2.342738 1.397274 43 H 10.150729 8.868909 6.200534 2.059967 2.769106 44 H 9.587694 8.992672 4.780166 2.059423 3.265751 45 H 10.153538 8.543270 6.693317 3.283706 2.055698 46 H 8.713366 7.671608 5.144728 2.794643 2.064270 41 42 43 44 45 41 C 0.000000 42 C 1.526414 0.000000 43 H 1.095805 2.167583 0.000000 44 H 1.093023 2.192334 1.776422 0.000000 45 H 2.186869 1.093276 2.413637 2.715388 0.000000 46 H 2.167372 1.100871 3.054006 2.412520 1.775036 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2849928 0.1938250 0.1279330 Leave Link 202 at Tue Mar 13 21:30:09 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2342.2696856894 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036258956 Hartrees. Nuclear repulsion after empirical dispersion term = 2342.2660597938 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3699 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 245 GePol: Fraction of low-weight points (<1% of avg) = 6.62% GePol: Cavity surface area = 400.858 Ang**2 GePol: Cavity volume = 506.326 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084364969 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2342.2576232969 Hartrees. Leave Link 301 at Tue Mar 13 21:30:09 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= 61075 NPrTT= 188181 LenC2= 52301 LenP2D= 111761. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.79D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 21:30:13 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 21:30:13 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000022 0.000077 0.000100 Rot= 1.000000 -0.000004 0.000011 -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= -1555.75291426694 Leave Link 401 at Tue Mar 13 21:30:23 2018, MaxMem= 3087007744 cpu: 117.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 1824. Iteration 1 A*A^-1 deviation from orthogonality is 9.05D-15 for 1848 347. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-11 for 2105 2047. E= -1556.37427088007 DIIS: error= 2.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37427088007 IErMin= 1 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 5.88D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.49D-04 OVMax= 1.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1556.37434952026 Delta-E= -0.000078640182 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37434952026 IErMin= 2 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 5.88D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=9.61D-05 DE=-7.86D-05 OVMax= 4.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.15D+00 E= -1556.37435407072 Delta-E= -0.000004550465 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37435407072 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.479D-01 0.971D+00 Coeff: -0.184D-01 0.479D-01 0.971D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=7.84D-05 DE=-4.55D-06 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.84D-07 CP: 1.00D+00 1.18D+00 1.10D+00 E= -1556.37435424510 Delta-E= -0.000000174383 Rises=F Damp=F DIIS: error= 6.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37435424510 IErMin= 4 ErrMin= 6.90D-06 ErrMax= 6.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-02-0.116D+00 0.543D+00 0.569D+00 Coeff: 0.354D-02-0.116D+00 0.543D+00 0.569D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=4.88D-05 DE=-1.74D-07 OVMax= 4.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 1.18D+00 1.21D+00 6.14D-01 E= -1556.37435433850 Delta-E= -0.000000093396 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37435433850 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.418D-01 0.962D-01 0.177D+00 0.766D+00 Coeff: 0.259D-02-0.418D-01 0.962D-01 0.177D+00 0.766D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.05D-08 MaxDP=4.17D-06 DE=-9.34D-08 OVMax= 1.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.25D-08 CP: 1.00D+00 1.18D+00 1.22D+00 6.63D-01 9.74D-01 E= -1556.37435434151 Delta-E= -0.000000003015 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37435434151 IErMin= 6 ErrMin= 4.86D-07 ErrMax= 4.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-03-0.320D-02-0.188D-01 0.593D-02 0.255D+00 0.760D+00 Coeff: 0.554D-03-0.320D-02-0.188D-01 0.593D-02 0.255D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.81D-06 DE=-3.01D-09 OVMax= 3.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.18D+00 1.23D+00 6.71D-01 1.04D+00 CP: 9.91D-01 E= -1556.37435434180 Delta-E= -0.000000000283 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37435434180 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.447D-02-0.223D-01-0.217D-01 0.127D-01 0.340D+00 Coeff-Com: 0.687D+00 Coeff: -0.105D-03 0.447D-02-0.223D-01-0.217D-01 0.127D-01 0.340D+00 Coeff: 0.687D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.19D-06 DE=-2.83D-10 OVMax= 1.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 1.00D+00 1.18D+00 1.23D+00 6.69D-01 1.06D+00 CP: 1.07D+00 8.62D-01 E= -1556.37435434164 Delta-E= 0.000000000156 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37435434180 IErMin= 8 ErrMin= 3.13D-08 ErrMax= 3.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 5.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-04 0.220D-02-0.901D-02-0.991D-02-0.721D-02 0.110D+00 Coeff-Com: 0.307D+00 0.607D+00 Coeff: -0.769D-04 0.220D-02-0.901D-02-0.991D-02-0.721D-02 0.110D+00 Coeff: 0.307D+00 0.607D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=2.89D-07 DE= 1.56D-10 OVMax= 4.53D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37435434 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550697527853D+03 PE=-8.342683562734D+03 EE= 2.893354057242D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.29 (included in total energy above) Leave Link 502 at Tue Mar 13 21:50:03 2018, MaxMem= 3087007744 cpu: 14096.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 21:50:04 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.50965802D+02 Leave Link 801 at Tue Mar 13 21:50:04 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 21:50:04 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 Tue Mar 13 21:50:04 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 21:50:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 21:50:05 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= 61075 NPrTT= 188181 LenC2= 52301 LenP2D= 111761. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Tue Mar 13 21:50:31 2018, MaxMem= 3087007744 cpu: 312.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 21:50:31 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 Tue Mar 13 21:56:20 2018, MaxMem= 3087007744 cpu: 4178.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.17709458D+00 1.48527647D+00 6.71575675D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000016404 -0.000064754 0.000063755 2 6 -0.000096877 -0.000015036 -0.000035122 3 6 -0.000074453 0.000001910 0.000011925 4 6 -0.000120438 -0.000050672 -0.000166327 5 6 -0.000149139 0.000005643 -0.000034641 6 6 -0.000194830 -0.000048153 -0.000214058 7 6 -0.000171034 -0.000031279 -0.000167152 8 8 0.000011992 -0.000103524 -0.000002911 9 14 0.000070750 -0.000083544 -0.000090385 10 1 0.000004475 -0.000001753 0.000000031 11 6 -0.000020091 0.000061622 0.000088476 12 6 0.000069055 -0.000061340 0.000070663 13 6 0.000064205 0.000030498 0.000027385 14 6 0.000066866 0.000078631 0.000082846 15 6 0.000076013 0.000054086 0.000060453 16 6 0.000112960 0.000150243 0.000169097 17 6 0.000128088 0.000122391 0.000148075 18 6 0.000124304 0.000175253 0.000206669 19 1 0.000002885 0.000006218 0.000002632 20 1 0.000003593 0.000001180 0.000000801 21 1 0.000008437 0.000013982 0.000018024 22 1 0.000013044 0.000009512 0.000015664 23 1 0.000022020 0.000013123 0.000023843 24 1 0.000007873 -0.000005570 0.000006116 25 1 0.000008067 -0.000007404 0.000004870 26 6 0.000025948 0.000038582 0.000165015 27 6 0.000061370 -0.000031411 0.000139716 28 1 -0.000015633 -0.000009451 -0.000019144 29 1 -0.000019470 0.000011754 0.000017681 30 1 -0.000006257 -0.000005846 -0.000016541 31 1 -0.000000911 0.000007863 0.000016195 32 1 0.000002789 0.000003638 0.000016192 33 1 0.000004767 -0.000002300 0.000010257 34 1 -0.000004498 0.000005058 0.000004562 35 1 -0.000003283 0.000009305 0.000006644 36 1 -0.000015957 0.000001566 0.000002677 37 1 -0.000002615 -0.000016371 -0.000034703 38 1 0.000006610 -0.000001155 0.000019112 39 8 0.000023762 -0.000004917 -0.000126303 40 8 0.000006035 -0.000117447 -0.000130794 41 6 -0.000000722 -0.000025554 -0.000154867 42 6 -0.000011699 -0.000093574 -0.000147020 43 1 -0.000000293 0.000000556 -0.000014753 44 1 0.000001596 -0.000003109 -0.000015962 45 1 -0.000001862 -0.000007481 -0.000016610 46 1 -0.000001036 -0.000010971 -0.000012085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214058 RMS 0.000071270 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 21:56:20 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 63 Step number 1 out of a maximum of 500 Point Number: 63 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757846 -0.041400 0.338272 2 6 1.702126 1.744839 0.407856 3 6 2.817066 2.489849 0.023981 4 6 0.558696 2.381457 0.879362 5 6 2.787342 3.870762 0.119826 6 6 0.536632 3.766520 0.974905 7 6 1.647917 4.507280 0.599613 8 8 0.400305 -0.626980 0.755401 9 14 -0.928892 -1.158641 -0.360707 10 1 -0.311613 -0.232624 -1.418535 11 6 3.070674 -0.693293 1.400171 12 6 2.425266 -0.657730 -1.233009 13 6 -2.581284 -0.199409 -0.420662 14 6 -3.748386 -0.626993 0.225987 15 6 -2.677244 0.950203 -1.208676 16 6 -4.950558 0.053032 0.080745 17 6 -3.872358 1.646307 -1.352998 18 6 -5.016180 1.193348 -0.711137 19 1 -3.702802 -1.512878 0.845260 20 1 -1.793886 1.302978 -1.731252 21 1 -5.840418 -0.306485 0.583956 22 1 -3.913271 2.534882 -1.971635 23 1 -5.953548 1.723826 -0.827482 24 1 1.755471 -1.461688 -1.549290 25 1 2.415129 0.109741 -2.004686 26 6 3.736161 -1.772266 0.533572 27 6 3.821643 -1.196994 -0.882733 28 1 1.627697 5.586773 0.677098 29 1 3.707697 1.996721 -0.350859 30 1 -0.305761 1.796388 1.168415 31 1 4.714772 -2.042789 0.927082 32 1 3.118804 -2.674182 0.527681 33 1 4.556027 -0.387922 -0.902787 34 1 3.773715 0.113055 1.620676 35 1 2.654073 -1.054653 2.339212 36 1 3.650527 4.451152 -0.178161 37 1 -0.350853 4.264617 1.342591 38 1 4.137591 -1.944789 -1.608723 39 8 -0.442639 -2.504744 -1.273735 40 8 -1.487359 -2.210297 0.891799 41 6 -0.691871 -3.749595 -0.653944 42 6 -0.837774 -3.446084 0.834859 43 1 -1.618432 -4.181179 -1.048920 44 1 0.129170 -4.440119 -0.863152 45 1 -1.418560 -4.211661 1.356234 46 1 0.154278 -3.390269 1.308815 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 16.87318 # 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 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 13 21:56:20 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 1.757591 -0.042654 0.339427 2 6 0 1.698342 1.743568 0.405785 3 6 0 2.813448 2.489718 0.024611 4 6 0 0.552114 2.379135 0.871865 5 6 0 2.781073 3.870755 0.117711 6 6 0 0.527383 3.764347 0.964649 7 6 0 1.638810 4.506262 0.592053 8 8 0 0.400731 -0.630737 0.755386 9 14 0 -0.927437 -1.160271 -0.362540 10 1 0 -0.309029 -0.233022 -1.418826 11 6 0 3.069785 -0.690283 1.404593 12 6 0 2.428485 -0.660605 -1.229717 13 6 0 -2.578213 -0.198084 -0.419224 14 6 0 -3.744816 -0.623383 0.229850 15 6 0 -2.673133 0.952700 -1.205663 16 6 0 -4.945462 0.060184 0.088768 17 6 0 -3.866748 1.652179 -1.346024 18 6 0 -5.010046 1.201669 -0.701511 19 1 0 -3.700055 -1.510244 0.847780 20 1 0 -1.790170 1.303800 -1.730038 21 1 0 -5.834939 -0.297471 0.593974 22 1 0 -3.906896 2.541552 -1.963560 23 1 0 -5.946242 1.734847 -0.814693 24 1 0 1.759734 -1.465298 -1.546361 25 1 0 2.419339 0.105930 -2.002334 26 6 0 3.737459 -1.770611 0.541363 27 6 0 3.824616 -1.198342 -0.876083 28 1 0 1.616504 5.585867 0.667409 29 1 0 3.706278 1.997355 -0.345970 30 1 0 -0.312457 1.793199 1.158849 31 1 0 4.715712 -2.039448 0.936906 32 1 0 3.120872 -2.673059 0.536569 33 1 0 4.558502 -0.388838 -0.896755 34 1 0 3.771690 0.117358 1.623987 35 1 0 2.652409 -1.049816 2.343986 36 1 0 3.644400 4.452020 -0.178145 37 1 0 -0.362298 4.261658 1.328075 38 1 0 4.142167 -1.947489 -1.599974 39 8 0 -0.441792 -2.504800 -1.278333 40 8 0 -1.487105 -2.214478 0.887284 41 6 0 -0.691959 -3.750899 -0.661442 42 6 0 -0.838343 -3.450574 0.827946 43 1 0 -1.618572 -4.181099 -1.057800 44 1 0 0.128809 -4.441399 -0.871812 45 1 0 -1.419872 -4.216881 1.347408 46 1 0 0.153536 -3.396446 1.302454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788436 0.000000 3 C 2.761676 1.394810 0.000000 4 C 2.757123 1.391048 2.417375 0.000000 5 C 4.051104 2.404208 1.384550 2.786025 0.000000 6 C 4.049391 2.401462 2.781087 1.388536 2.409927 7 C 4.557474 2.769606 2.401711 2.404968 1.390552 8 O 1.536207 2.728249 4.011543 3.015927 5.131870 9 Si 2.991856 3.989652 5.240852 4.029916 6.268565 10 H 2.720039 3.356434 4.387105 3.579414 5.361964 11 C 1.809932 2.966834 3.475984 4.005471 4.747893 12 C 1.814987 2.998003 3.412633 4.144567 4.740580 13 C 4.404419 4.768603 6.040801 4.255340 6.750237 14 C 5.534052 5.938129 7.262531 5.281185 7.924461 15 C 4.796806 4.725678 5.829114 4.093051 6.325720 16 C 6.708527 6.861080 8.130648 6.017817 8.615140 17 C 6.111170 5.835016 6.870599 4.997383 7.159478 18 C 6.959368 6.820721 7.961996 5.899116 8.276272 19 H 5.674341 6.318650 7.687849 5.762707 8.455364 20 H 4.322295 4.113982 5.067395 3.662314 5.558750 21 H 7.601068 7.807149 9.104241 6.930793 9.583141 22 H 6.638394 6.137529 7.008461 5.286661 7.129334 23 H 7.990028 7.741402 8.832125 6.744496 9.033134 24 H 2.362228 3.756523 4.384110 4.699557 5.682054 25 H 2.437998 3.000122 3.153771 4.112786 4.335821 26 C 2.635620 4.065199 4.389902 5.241760 5.737523 27 C 2.661893 3.849553 3.928803 5.153924 5.269948 28 H 5.639833 3.852065 3.381124 3.384945 2.144760 29 H 2.903238 2.159016 1.084849 3.402592 2.140241 30 H 2.885638 2.147761 3.397486 1.083127 3.869126 31 H 3.618653 4.868041 4.996423 6.071545 6.272512 32 H 2.969248 4.641906 5.197199 5.677641 6.566004 33 H 3.081087 3.797931 3.490016 5.180815 4.725730 34 H 2.394221 2.902990 3.017337 4.005870 4.163914 35 H 2.415229 3.531270 4.234825 4.282066 5.402303 36 H 4.902043 3.385827 2.140612 3.868023 1.082004 37 H 4.898822 3.381957 3.863179 2.142001 3.390954 38 H 3.616059 4.859964 4.908521 6.141510 6.217313 39 O 3.676493 5.046292 6.102415 5.428078 7.278977 40 O 3.942717 5.103435 6.431829 5.025927 7.472593 41 C 4.555559 6.086188 7.190539 6.440192 8.411816 42 C 4.311779 5.795869 7.019116 5.993397 8.197955 43 H 5.520639 6.945911 8.081721 7.174411 9.250463 44 H 4.844480 6.507650 7.486738 7.052608 8.780977 45 H 5.341953 6.792412 8.040476 6.900891 9.196192 46 H 3.840356 5.441525 6.584447 5.805309 7.817914 6 7 8 9 10 6 C 0.000000 7 C 1.387277 0.000000 8 O 4.401885 5.286613 0.000000 9 Si 5.303753 6.293367 1.814992 0.000000 10 H 4.728583 5.504410 2.321451 1.535565 0.000000 11 C 5.147921 5.450871 2.747520 4.395615 4.426869 12 C 5.292412 5.535246 2.837836 3.501982 2.777152 13 C 5.221176 6.398190 3.231254 1.911565 2.479843 14 C 6.167965 7.444991 4.178732 2.928617 3.830815 15 C 4.781100 5.869621 3.975126 2.867570 2.653368 16 C 6.666335 7.960751 5.431716 4.223472 4.884191 17 C 5.395261 6.497161 5.276268 4.185292 4.026990 18 C 6.325071 7.536640 5.895487 4.728780 4.967136 19 H 6.760636 8.047809 4.195059 3.045450 4.274091 20 H 4.322809 5.235053 3.836641 2.947203 2.156955 21 H 7.557440 8.884412 6.246655 5.073748 5.881429 22 H 5.452748 6.414523 6.000978 5.014373 4.575985 23 H 7.013754 8.197115 6.953072 5.811588 6.001305 24 H 5.930687 6.344050 2.800254 2.952179 2.411337 25 H 5.076071 5.167493 3.496066 3.936128 2.810580 26 C 6.412451 6.618613 3.532545 4.790701 4.751904 27 C 6.236050 6.282967 3.834952 4.779873 4.279420 28 H 2.143005 1.082461 6.334983 7.283049 6.474529 29 H 3.865922 3.383626 4.364229 5.607334 4.716810 30 H 2.151387 3.389603 2.558688 3.378729 3.278718 31 H 7.157298 7.241034 4.542739 5.857187 5.836152 32 H 6.953390 7.330910 3.408537 4.414264 4.641290 33 H 6.079777 5.890938 4.480530 5.565611 4.897928 34 H 4.925524 4.987639 3.560545 5.259318 5.102328 35 H 5.440080 5.913261 2.787352 4.489184 4.857574 36 H 3.390379 2.149078 6.101417 7.241099 6.254479 37 H 1.082094 2.146158 4.984547 5.707440 5.267870 38 H 7.229732 7.261039 4.613014 5.277485 4.773401 39 O 6.728482 7.548659 2.891016 1.697730 2.279987 40 O 6.309556 7.418009 2.467703 1.728190 3.260702 41 C 7.785235 8.670897 3.596774 2.618424 3.618801 42 C 7.344316 8.336856 3.080917 2.582766 3.959898 43 H 8.474995 9.423524 4.468814 3.175918 4.175231 44 H 8.418177 9.191498 4.152452 3.484367 4.266305 45 H 8.224251 9.274660 4.065158 3.536846 4.975656 46 H 7.178498 8.072392 2.830112 2.990181 4.198403 11 12 13 14 15 11 C 0.000000 12 C 2.711408 0.000000 13 C 5.955539 5.092922 0.000000 14 C 6.915438 6.343608 1.401120 0.000000 15 C 6.518738 5.350685 1.397068 2.386051 0.000000 16 C 8.157131 7.525492 2.434877 1.388784 2.763262 17 C 7.821030 6.707641 2.437776 2.770637 1.390572 18 C 8.561474 7.686274 2.820072 2.408123 2.403605 19 H 6.842011 6.526629 2.141400 1.081833 3.367089 20 H 6.117307 4.680412 2.143572 3.372808 1.085294 21 H 8.950169 8.470059 3.412142 2.146490 3.846900 22 H 8.394241 7.136482 3.414085 3.854105 2.149658 23 H 9.596626 8.720464 3.903362 3.390958 3.387898 24 H 3.320394 1.093171 4.657688 5.844982 5.060938 25 H 3.558677 1.088391 5.251113 6.596313 5.223502 26 C 1.535599 2.466223 6.579003 7.576121 7.180823 27 C 2.455479 1.537336 6.496573 7.671373 6.852470 28 H 6.484252 6.578511 7.227067 8.215230 6.586017 29 H 3.270014 3.078720 6.657338 7.919510 6.521293 30 H 4.203288 4.386247 3.404287 4.299302 3.445308 31 H 2.179003 3.439022 7.644021 8.607305 8.254610 32 H 2.165058 2.765708 6.286383 7.171674 7.053509 33 H 2.757417 2.172946 7.155217 8.382681 7.361501 34 H 1.092286 3.248546 6.677985 7.680507 7.088051 35 H 1.089003 3.601803 5.976636 6.750993 6.706078 36 H 5.410963 5.359402 7.771904 8.973667 7.294674 37 H 6.025510 6.209624 5.277558 6.042446 4.765395 38 H 3.428993 2.174826 7.044012 8.204024 7.417203 39 O 4.777211 3.412025 3.259341 4.089537 4.115637 40 O 4.832808 4.714665 2.638811 2.839201 3.977198 41 C 5.271299 4.428321 4.029780 4.460459 5.132745 42 C 4.819252 4.763409 3.893748 4.098574 5.185637 43 H 6.342702 5.366759 4.146457 4.340081 5.243077 44 H 5.282256 4.439709 5.053566 5.549403 6.087580 45 H 5.709394 5.839394 4.540207 4.423520 5.900288 46 H 3.979732 4.367163 4.544904 4.902806 5.761578 16 17 18 19 20 16 C 0.000000 17 C 2.399312 0.000000 18 C 1.389856 1.387619 0.000000 19 H 2.143217 3.852464 3.386864 0.000000 20 H 3.848442 2.140330 3.381701 4.267511 0.000000 21 H 1.083660 3.382085 2.146194 2.468393 4.932064 22 H 3.383468 1.083488 2.145925 4.935935 2.463146 23 H 2.149953 2.147892 1.083306 4.282498 4.277451 24 H 7.068267 6.435534 7.325053 5.961814 4.505936 25 H 7.656050 6.506652 7.621584 6.941337 4.385089 26 C 8.885369 8.549953 9.321912 7.448376 6.720562 27 C 8.912300 8.216045 9.156516 7.725909 6.206108 28 H 8.598105 7.042291 8.062649 8.868660 5.974050 29 H 8.876612 7.646566 8.759785 8.281429 5.710307 30 H 5.060944 4.350547 5.087061 4.741869 3.281587 31 H 9.923008 9.617614 10.381697 8.432861 7.785654 32 H 8.528592 8.430817 9.091655 6.926329 6.713513 33 H 9.565470 8.680578 9.701802 8.514971 6.623068 34 H 8.851492 8.338008 9.148911 7.686258 6.602380 35 H 8.002859 7.963439 8.547365 6.542509 6.470988 36 H 9.651176 8.100642 9.259489 9.515363 6.469483 37 H 6.339847 5.122631 5.923201 6.684770 4.487738 38 H 9.458732 8.784351 9.720465 8.226976 6.766123 39 O 5.360145 5.386593 5.910971 4.015691 4.065415 40 O 4.215679 5.059783 5.158047 2.322639 4.395510 41 C 5.760162 6.304062 6.570800 4.043134 5.281851 42 C 5.453460 6.319451 6.433172 3.457553 5.482091 43 H 5.511016 6.258155 6.372067 3.885522 5.528605 44 H 6.850926 7.302126 7.634203 5.119459 6.117707 45 H 5.683947 6.905624 6.815285 3.574178 6.331328 46 H 6.278623 6.976083 7.198689 4.314470 5.921682 21 22 23 24 25 21 H 0.000000 22 H 4.279997 0.000000 23 H 2.475287 2.475802 0.000000 24 H 7.976460 6.952668 8.376057 0.000000 25 H 8.662370 6.779012 8.605045 1.764015 0.000000 26 C 9.685232 9.127188 10.387550 2.891921 3.424799 27 C 9.812219 8.657118 10.201815 2.187299 2.223594 28 H 9.494370 6.833579 8.615226 7.391902 6.148314 29 H 9.858222 7.802126 9.667459 4.149692 2.824401 30 H 5.931930 4.819695 5.969741 4.714863 4.505847 31 H 10.698987 10.185658 11.445115 3.903085 4.302919 32 H 9.265704 9.101227 10.171927 2.765861 3.828964 33 H 10.500202 9.021542 10.717575 3.068202 2.458276 34 H 9.670591 8.815208 10.148972 4.074786 3.870295 35 H 8.698485 8.630026 9.574362 4.013016 4.503395 36 H 10.630696 7.991224 9.988425 6.359138 4.870004 37 H 7.160611 5.133985 6.492816 6.750068 6.008261 38 H 10.347880 9.223400 10.768113 2.431331 2.710454 39 O 6.120774 6.159720 6.963371 2.449310 3.940325 40 O 4.760736 6.050001 6.194982 4.126241 5.384654 41 C 6.320798 7.185142 7.597657 3.466677 5.133546 42 C 5.912933 7.287941 7.461735 4.040873 5.592110 43 H 5.965625 7.158971 7.333911 4.362020 5.964519 44 H 7.408573 8.138822 8.663459 3.460074 5.215632 45 H 5.951661 7.926172 7.783687 5.104410 6.681842 46 H 6.779928 7.900239 8.247410 3.798020 5.321854 26 27 28 29 30 26 C 0.000000 27 C 1.531092 0.000000 28 H 7.657160 7.299562 0.000000 29 H 3.871163 3.241528 4.274518 0.000000 30 H 5.429903 5.495965 4.283308 4.296090 0.000000 31 H 1.088901 2.188251 8.235481 4.354367 6.326209 32 H 1.092985 2.160008 8.395838 4.788982 5.667666 33 H 2.156755 1.092846 6.840983 2.592985 5.719531 34 H 2.176620 2.825636 5.955204 2.723857 4.439037 35 H 2.224034 3.430011 6.922160 4.199019 4.275244 36 H 6.264782 5.696155 2.472434 2.461173 4.951120 37 H 7.335884 7.224968 2.470965 4.948010 2.474755 38 H 2.186413 1.089072 8.262654 4.162250 6.437975 39 O 4.616976 4.480053 8.572128 6.192350 4.942609 40 O 5.254784 5.688267 8.397983 6.799389 4.185095 41 C 4.998802 5.192405 9.709276 7.244753 5.847607 42 C 4.882865 5.451555 9.365324 7.191077 5.280455 43 H 6.087269 6.209521 10.432434 8.187431 6.504745 44 H 4.706647 4.916953 10.253219 7.384602 6.571796 45 H 5.764721 6.446716 10.284738 8.231748 6.114163 46 H 4.008379 4.801512 9.122801 6.665761 5.212503 31 32 33 34 35 31 H 0.000000 32 H 1.762171 0.000000 33 H 2.472154 3.055956 0.000000 34 H 2.452564 3.064714 2.688763 0.000000 35 H 2.686348 2.474092 3.817393 1.770166 0.000000 36 H 6.673096 7.179948 4.978543 4.696081 6.133139 37 H 8.102045 7.800593 7.126798 5.861113 6.191308 38 H 2.602532 2.476755 1.759899 3.846397 4.310455 39 O 5.632378 4.001844 5.442963 5.749140 4.981190 40 O 6.205485 4.644001 6.562403 5.799579 4.540264 41 C 5.892935 4.139402 6.239084 6.333306 5.245307 42 C 5.731551 4.045344 6.440090 5.883556 4.499707 43 H 6.977727 5.222885 7.250064 7.397543 6.294312 44 H 5.484570 3.750067 6.003837 6.346799 5.311567 45 H 6.523428 4.864072 7.445209 6.768637 5.254230 46 H 4.773732 3.148801 5.769399 5.053835 3.582712 36 37 38 39 40 36 H 0.000000 37 H 4.284689 0.000000 38 H 6.574427 8.210797 0.000000 39 O 8.142772 7.251526 4.628902 0.000000 40 O 8.479958 6.587854 6.160069 2.422161 0.000000 41 C 9.291150 8.262440 5.244226 1.412763 2.321939 42 C 9.141017 7.743078 5.741040 2.342680 1.397264 43 H 10.149060 8.862887 6.202345 2.059957 2.769158 44 H 9.588194 8.990210 4.780884 2.059432 3.265696 45 H 10.154999 8.544264 6.691299 3.283653 2.055688 46 H 8.716463 7.675500 5.141279 2.794622 2.064248 41 42 43 44 45 41 C 0.000000 42 C 1.526401 0.000000 43 H 1.095803 2.167594 0.000000 44 H 1.093025 2.192326 1.776425 0.000000 45 H 2.186888 1.093272 2.413668 2.715466 0.000000 46 H 2.167346 1.100869 3.053989 2.412461 1.775034 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847382 0.1942815 0.1280324 Leave Link 202 at Tue Mar 13 21:56:22 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2342.6559216470 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036283522 Hartrees. Nuclear repulsion after empirical dispersion term = 2342.6522932948 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3698 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 244 GePol: Fraction of low-weight points (<1% of avg) = 6.60% GePol: Cavity surface area = 400.717 Ang**2 GePol: Cavity volume = 506.259 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084336178 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2342.6438596770 Hartrees. Leave Link 301 at Tue Mar 13 21:56:22 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= 61075 NPrTT= 188181 LenC2= 52313 LenP2D= 111797. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.78D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 961 961 961 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 21:56:26 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 21:56:26 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000019 0.000077 0.000093 Rot= 1.000000 0.000000 0.000011 -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= -1555.75293807538 Leave Link 401 at Tue Mar 13 21:56:36 2018, MaxMem= 3087007744 cpu: 117.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 7.46D-15 for 2369 1943. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 8.61D-12 for 2108 2050. E= -1556.37433786297 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37433786297 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 5.88D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.17D-04 OVMax= 1.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1556.37441632189 Delta-E= -0.000078458917 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37441632189 IErMin= 2 ErrMin= 5.28D-05 ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 5.88D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=9.49D-05 DE=-7.85D-05 OVMax= 4.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.15D+00 E= -1556.37442084696 Delta-E= -0.000004525070 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37442084696 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.480D-01 0.970D+00 Coeff: -0.184D-01 0.480D-01 0.970D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=8.13D-05 DE=-4.53D-06 OVMax= 1.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.85D-07 CP: 1.00D+00 1.17D+00 1.09D+00 E= -1556.37442102044 Delta-E= -0.000000173482 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37442102044 IErMin= 4 ErrMin= 6.94D-06 ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-02-0.115D+00 0.542D+00 0.570D+00 Coeff: 0.352D-02-0.115D+00 0.542D+00 0.570D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=5.15D-05 DE=-1.73D-07 OVMax= 4.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 1.18D+00 1.21D+00 6.12D-01 E= -1556.37442111201 Delta-E= -0.000000091571 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37442111201 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.417D-01 0.965D-01 0.178D+00 0.765D+00 Coeff: 0.259D-02-0.417D-01 0.965D-01 0.178D+00 0.765D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.12D-08 MaxDP=4.10D-06 DE=-9.16D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.30D-08 CP: 1.00D+00 1.18D+00 1.22D+00 6.61D-01 9.71D-01 E= -1556.37442111526 Delta-E= -0.000000003251 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37442111526 IErMin= 6 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.320D-02-0.188D-01 0.594D-02 0.255D+00 0.761D+00 Coeff: 0.552D-03-0.320D-02-0.188D-01 0.594D-02 0.255D+00 0.761D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=2.81D-06 DE=-3.25D-09 OVMax= 3.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.18D+00 1.22D+00 6.69D-01 1.03D+00 CP: 9.93D-01 E= -1556.37442111542 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37442111542 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.445D-02-0.222D-01-0.218D-01 0.128D-01 0.339D+00 Coeff-Com: 0.688D+00 Coeff: -0.104D-03 0.445D-02-0.222D-01-0.218D-01 0.128D-01 0.339D+00 Coeff: 0.688D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.18D-06 DE=-1.65D-10 OVMax= 1.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.00D+00 1.18D+00 1.23D+00 6.67D-01 1.05D+00 CP: 1.07D+00 8.66D-01 E= -1556.37442111540 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37442111542 IErMin= 8 ErrMin= 3.27D-08 ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-12 BMatP= 5.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-04 0.220D-02-0.901D-02-0.994D-02-0.720D-02 0.110D+00 Coeff-Com: 0.308D+00 0.607D+00 Coeff: -0.766D-04 0.220D-02-0.901D-02-0.994D-02-0.720D-02 0.110D+00 Coeff: 0.308D+00 0.607D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=2.85D-07 DE= 2.50D-11 OVMax= 4.53D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37442112 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550697620598D+03 PE=-8.343455741258D+03 EE= 2.893739839867D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.29 (included in total energy above) Leave Link 502 at Tue Mar 13 22:16:15 2018, MaxMem= 3087007744 cpu: 14086.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 22:16:16 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.51918312D+02 Leave Link 801 at Tue Mar 13 22:16:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 22:16:16 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 Tue Mar 13 22:16:16 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 22:16:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 22:16:17 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= 61075 NPrTT= 188181 LenC2= 52313 LenP2D= 111797. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 296 Leave Link 701 at Tue Mar 13 22:16:43 2018, MaxMem= 3087007744 cpu: 311.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 22:16:43 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 Tue Mar 13 22:22:31 2018, MaxMem= 3087007744 cpu: 4177.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.17341396D+00 1.48649737D+00 6.74644938D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000012990 -0.000066728 0.000066571 2 6 -0.000095565 -0.000015708 -0.000032990 3 6 -0.000073759 0.000003023 0.000012877 4 6 -0.000120117 -0.000051721 -0.000163697 5 6 -0.000149984 0.000004659 -0.000035388 6 6 -0.000195854 -0.000051057 -0.000214085 7 6 -0.000171865 -0.000031387 -0.000168856 8 8 0.000016315 -0.000104650 -0.000000159 9 14 0.000069982 -0.000079015 -0.000083230 10 1 0.000004149 -0.000001382 0.000000929 11 6 -0.000017184 0.000060218 0.000086647 12 6 0.000068586 -0.000060059 0.000070273 13 6 0.000064563 0.000028193 0.000031937 14 6 0.000077015 0.000075992 0.000081600 15 6 0.000082460 0.000052672 0.000059684 16 6 0.000109929 0.000148843 0.000164541 17 6 0.000123503 0.000120117 0.000144825 18 6 0.000132810 0.000167578 0.000198595 19 1 0.000004198 0.000004891 0.000003550 20 1 0.000000958 -0.000000526 0.000001620 21 1 0.000006995 0.000014681 0.000018275 22 1 0.000011229 0.000010753 0.000014498 23 1 0.000008111 0.000022643 0.000023297 24 1 0.000008001 -0.000005381 0.000005968 25 1 0.000007724 -0.000007298 0.000005151 26 6 0.000028320 0.000038172 0.000161210 27 6 0.000061167 -0.000030094 0.000137075 28 1 -0.000015647 -0.000010396 -0.000019469 29 1 -0.000019000 0.000011957 0.000017466 30 1 -0.000006944 -0.000006877 -0.000017225 31 1 -0.000001291 0.000008033 0.000015770 32 1 0.000002995 0.000003471 0.000015604 33 1 0.000004436 -0.000002324 0.000009915 34 1 -0.000004263 0.000005185 0.000004408 35 1 -0.000002570 0.000009077 0.000006018 36 1 -0.000015432 0.000001817 0.000002213 37 1 -0.000002441 -0.000016954 -0.000034519 38 1 0.000006297 -0.000001100 0.000018485 39 8 0.000021014 -0.000002606 -0.000123073 40 8 0.000005252 -0.000113507 -0.000127764 41 6 -0.000004315 -0.000022798 -0.000153631 42 6 -0.000013893 -0.000091857 -0.000145977 43 1 -0.000000019 0.000001454 -0.000014228 44 1 0.000000590 -0.000002418 -0.000015700 45 1 -0.000001823 -0.000006637 -0.000016772 46 1 -0.000001643 -0.000010947 -0.000012242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214085 RMS 0.000070522 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 22:22:32 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 500 Point Number: 64 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757591 -0.042654 0.339427 2 6 1.698342 1.743568 0.405785 3 6 2.813448 2.489718 0.024611 4 6 0.552114 2.379135 0.871865 5 6 2.781073 3.870755 0.117711 6 6 0.527383 3.764347 0.964649 7 6 1.638810 4.506262 0.592053 8 8 0.400731 -0.630737 0.755386 9 14 -0.927437 -1.160271 -0.362540 10 1 -0.309029 -0.233022 -1.418826 11 6 3.069785 -0.690283 1.404593 12 6 2.428485 -0.660605 -1.229717 13 6 -2.578213 -0.198084 -0.419224 14 6 -3.744816 -0.623383 0.229850 15 6 -2.673133 0.952700 -1.205663 16 6 -4.945462 0.060184 0.088768 17 6 -3.866748 1.652179 -1.346024 18 6 -5.010046 1.201669 -0.701511 19 1 -3.700055 -1.510244 0.847780 20 1 -1.790170 1.303800 -1.730038 21 1 -5.834939 -0.297471 0.593974 22 1 -3.906896 2.541552 -1.963560 23 1 -5.946242 1.734847 -0.814693 24 1 1.759734 -1.465298 -1.546361 25 1 2.419339 0.105930 -2.002334 26 6 3.737459 -1.770611 0.541363 27 6 3.824616 -1.198342 -0.876083 28 1 1.616504 5.585867 0.667409 29 1 3.706278 1.997355 -0.345970 30 1 -0.312457 1.793199 1.158849 31 1 4.715712 -2.039448 0.936906 32 1 3.120872 -2.673059 0.536569 33 1 4.558502 -0.388838 -0.896755 34 1 3.771690 0.117358 1.623987 35 1 2.652409 -1.049816 2.343986 36 1 3.644400 4.452020 -0.178145 37 1 -0.362298 4.261658 1.328075 38 1 4.142167 -1.947489 -1.599974 39 8 -0.441792 -2.504800 -1.278333 40 8 -1.487105 -2.214478 0.887284 41 6 -0.691959 -3.750899 -0.661442 42 6 -0.838343 -3.450574 0.827946 43 1 -1.618572 -4.181099 -1.057800 44 1 0.128809 -4.441399 -0.871812 45 1 -1.419872 -4.216881 1.347408 46 1 0.153536 -3.396446 1.302454 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 17.14230 # 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 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 13 22:22:32 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 1.757409 -0.043947 0.340645 2 6 0 1.694584 1.742244 0.403785 3 6 0 2.809802 2.489590 0.025290 4 6 0 0.545532 2.376694 0.864381 5 6 0 2.774691 3.870744 0.115546 6 6 0 0.518047 3.762047 0.954297 7 6 0 1.629559 4.505176 0.584361 8 8 0 0.401274 -0.634583 0.755487 9 14 0 -0.925952 -1.161821 -0.364264 10 1 0 -0.306363 -0.233280 -1.418917 11 6 0 3.069034 -0.687304 1.408965 12 6 0 2.431706 -0.663443 -1.226411 13 6 0 -2.575110 -0.196727 -0.417771 14 6 0 -3.741203 -0.619744 0.233732 15 6 0 -2.669018 0.955140 -1.202754 16 6 0 -4.940341 0.067330 0.096760 17 6 0 -3.861138 1.657975 -1.339180 18 6 0 -5.003906 1.209952 -0.691961 19 1 0 -3.697254 -1.507540 0.850371 20 1 0 -1.786479 1.304521 -1.728998 21 1 0 -5.829438 -0.288427 0.604006 22 1 0 -3.900538 2.548113 -1.955660 23 1 0 -5.938949 1.745920 -0.801878 24 1 0 1.763997 -1.468867 -1.543417 25 1 0 2.423503 0.102188 -1.999930 26 6 0 3.738850 -1.768949 0.549049 27 6 0 3.827607 -1.199643 -0.869516 28 1 0 1.605101 5.584886 0.657501 29 1 0 3.704851 1.998044 -0.340980 30 1 0 -0.319105 1.789839 1.149317 31 1 0 4.716757 -2.036100 0.946570 32 1 0 3.123027 -2.671925 0.545360 33 1 0 4.560988 -0.389702 -0.890826 34 1 0 3.769807 0.121631 1.627211 35 1 0 2.650953 -1.045036 2.348726 36 1 0 3.638116 4.452929 -0.178197 37 1 0 -0.373848 4.258520 1.313411 38 1 0 4.146721 -1.950111 -1.591342 39 8 0 -0.441005 -2.504755 -1.282879 40 8 0 -1.486875 -2.218563 0.882843 41 6 0 -0.692213 -3.752095 -0.668935 42 6 0 -0.839017 -3.455003 0.821044 43 1 0 -1.618928 -4.180798 -1.066665 44 1 0 0.128208 -4.442638 -0.880512 45 1 0 -1.421328 -4.222012 1.338581 46 1 0 0.152704 -3.402646 1.296075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788410 0.000000 3 C 2.761483 1.394811 0.000000 4 C 2.757253 1.391042 2.417383 0.000000 5 C 4.050967 2.404210 1.384545 2.786052 0.000000 6 C 4.049466 2.401439 2.781069 1.388540 2.409930 7 C 4.557440 2.769590 2.401691 2.404986 1.390547 8 O 1.536244 2.728672 4.011814 3.016697 5.132310 9 Si 2.991148 3.986314 5.238360 4.024416 6.265116 10 H 2.718650 3.350929 4.382949 3.570874 5.356349 11 C 1.809856 2.966851 3.474826 4.006585 4.747144 12 C 1.814970 2.998035 3.413404 4.143850 4.741027 13 C 4.401052 4.760762 6.034060 4.243209 6.741596 14 C 5.529711 5.929223 7.254452 5.268060 7.914248 15 C 4.793069 4.716092 5.820662 4.077646 6.314478 16 C 6.703112 6.849951 8.120170 6.001433 8.601629 17 C 6.106260 5.823321 6.859650 4.979054 7.144704 18 C 6.953698 6.808360 7.950217 5.880455 8.260657 19 H 5.670562 6.311295 7.681119 5.752278 8.447010 20 H 4.319829 4.105869 5.060406 3.648759 5.549064 21 H 7.595352 7.795808 9.093336 6.914544 9.569135 22 H 6.633562 6.125504 6.996874 5.267784 7.113222 23 H 7.983915 7.728160 8.819177 6.724789 9.015767 24 H 2.362231 3.756015 4.384511 4.697925 5.681998 25 H 2.437895 2.999826 3.154431 4.111500 4.335964 26 C 2.635370 4.065538 4.390058 5.242430 5.737914 27 C 2.661925 3.850426 3.930273 5.154474 5.271413 28 H 5.639801 3.852048 3.381102 3.384964 2.144747 29 H 2.902907 2.159000 1.084843 3.402583 2.140238 30 H 2.885936 2.147796 3.397521 1.083137 3.869163 31 H 3.618503 4.868678 4.996709 6.072777 6.273198 32 H 2.968685 4.641700 5.197098 5.677483 6.566018 33 H 3.081579 3.799669 3.492312 5.182431 4.728112 34 H 2.394246 2.903396 3.015791 4.007888 4.163080 35 H 2.415159 3.530775 4.232869 4.283027 5.400676 36 H 4.901852 3.385829 2.140610 3.868048 1.082002 37 H 4.898954 3.381934 3.863159 2.141998 3.390952 38 H 3.615916 4.860760 4.910376 6.141692 6.219186 39 O 3.677557 5.044063 6.101027 5.423332 7.276213 40 O 3.943135 5.102859 6.431449 5.024680 7.471904 41 C 4.557440 6.085662 7.190597 6.437789 8.410856 42 C 4.313643 5.796949 7.020349 5.993959 8.198974 43 H 5.522111 6.944351 8.080847 7.170392 9.248180 44 H 4.847062 6.508127 7.487804 7.051390 8.781135 45 H 5.343826 6.793755 8.041940 6.901908 9.197559 46 H 3.843018 5.444582 6.587375 5.808739 7.821168 6 7 8 9 10 6 C 0.000000 7 C 1.387283 0.000000 8 O 4.402671 5.287257 0.000000 9 Si 5.297944 6.288511 1.814759 0.000000 10 H 4.719580 5.496715 2.321599 1.535698 0.000000 11 C 5.148882 5.451047 2.747137 4.396524 4.426778 12 C 5.291743 5.535066 2.837500 3.502220 2.778330 13 C 5.207886 6.386815 3.229104 1.911542 2.480089 14 C 6.153090 7.431879 4.175232 2.928666 3.831283 15 C 4.763295 5.854426 3.973489 2.867554 2.653528 16 C 6.646826 7.943287 5.427656 4.223585 4.884812 17 C 5.372561 6.477215 5.273671 4.185334 4.027360 18 C 6.302009 7.516007 5.891807 4.728890 4.967725 19 H 6.748934 8.037316 4.191537 3.045484 4.274523 20 H 4.307011 5.221603 3.836541 2.947176 2.156786 21 H 7.537878 8.866547 6.242159 5.073908 5.882144 22 H 5.428202 6.392478 5.998787 5.014410 4.576280 23 H 6.988684 8.174194 6.949143 5.811763 6.001999 24 H 5.929033 6.343083 2.799644 2.953051 2.414243 25 H 5.074721 5.166741 3.496365 3.935984 2.811100 26 C 6.413245 6.619290 3.531121 4.791985 4.753411 27 C 6.236814 6.284117 3.834017 4.780485 4.280818 28 H 2.143016 1.082461 6.335660 7.277931 6.466549 29 H 3.865899 3.383608 4.364239 5.606213 4.714933 30 H 2.151385 3.389619 2.559662 3.372163 3.269403 31 H 7.158752 7.242256 4.541383 5.858568 5.837586 32 H 6.953355 7.330944 3.406297 4.416114 4.643930 33 H 6.081684 5.893156 4.480350 5.565964 4.898414 34 H 4.927412 4.988353 3.560727 5.259598 5.100982 35 H 5.440751 5.912790 2.787103 4.490903 4.857962 36 H 3.390383 2.149076 6.101778 7.238146 6.249709 37 H 1.082093 2.146158 4.985433 5.700834 5.257988 38 H 7.230235 7.262266 4.611572 5.278175 4.775688 39 O 6.722912 7.544067 2.891697 1.697793 2.279525 40 O 6.308130 7.416867 2.467857 1.728183 3.260836 41 C 7.782155 8.668558 3.597718 2.618584 3.618482 42 C 7.344739 8.337526 3.081783 2.582867 3.959879 43 H 8.469931 9.419378 4.469574 3.176130 4.174901 44 H 8.416374 9.190391 4.153594 3.484470 4.265844 45 H 8.225208 9.275805 4.065898 3.536927 4.975633 46 H 7.182139 8.075970 2.831289 2.990238 4.198429 11 12 13 14 15 11 C 0.000000 12 C 2.711451 0.000000 13 C 5.952647 5.093126 0.000000 14 C 6.911228 6.343401 1.401132 0.000000 15 C 6.514902 5.351426 1.397074 2.386070 0.000000 16 C 8.151162 7.525416 2.434909 1.388799 2.763304 17 C 7.815365 6.708322 2.437782 2.770639 1.390589 18 C 8.554873 7.686584 2.820102 2.408136 2.403651 19 H 6.838675 6.526076 2.141407 1.081831 3.367103 20 H 6.114752 4.681726 2.143595 3.372840 1.085300 21 H 8.943706 8.469803 3.412197 2.146533 3.846959 22 H 8.388299 7.137451 3.414089 3.854107 2.149668 23 H 9.589169 8.720844 3.903437 3.391009 3.387990 24 H 3.321224 1.093177 4.659751 5.846922 5.063940 25 H 3.558171 1.088389 5.251544 6.596516 5.224633 26 C 1.535598 2.466380 6.578200 7.574384 7.179850 27 C 2.455483 1.537344 6.496515 7.670745 6.852757 28 H 6.484456 6.578299 7.215083 8.201218 6.569870 29 H 3.267670 3.080324 6.652881 7.913711 6.515866 30 H 4.205133 4.385161 3.389951 4.284290 3.427981 31 H 2.179002 3.439112 7.643039 8.605306 8.253289 32 H 2.165052 2.766062 6.286732 7.171207 7.054027 33 H 2.757451 2.172877 7.154364 8.381165 7.360631 34 H 1.092286 3.248079 6.673925 7.675069 7.082507 35 H 1.088997 3.602123 5.973682 6.746387 6.701926 36 H 5.409708 5.360171 7.764076 8.964154 7.284517 37 H 6.026919 6.208667 5.262297 6.025134 4.744598 38 H 3.428984 2.174848 7.045186 8.204883 7.419285 39 O 4.782209 3.412636 3.260339 4.092027 4.115986 40 O 4.835067 4.714088 2.638877 2.838936 3.977382 41 C 5.278029 4.428252 4.031009 4.463493 5.133301 42 C 4.824798 4.762616 3.894232 4.099550 5.185945 43 H 6.349034 5.367023 4.148273 4.344673 5.243955 44 H 5.290813 4.439377 5.054683 5.552332 6.088047 45 H 5.715109 5.838533 4.540804 4.424799 5.900679 46 H 3.986328 4.365778 4.544905 4.902615 5.761646 16 17 18 19 20 16 C 0.000000 17 C 2.399323 0.000000 18 C 1.389859 1.387637 0.000000 19 H 2.143225 3.852464 3.386871 0.000000 20 H 3.848490 2.140350 3.381749 4.267540 0.000000 21 H 1.083677 3.382109 2.146200 2.468430 4.932130 22 H 3.383474 1.083487 2.145933 4.935935 2.463157 23 H 2.149984 2.147959 1.083350 4.282537 4.277545 24 H 7.070943 6.439022 7.328408 5.962968 4.509102 25 H 7.656599 6.507978 7.622620 6.941117 4.386679 26 C 8.882839 8.548042 9.319321 7.446796 6.720489 27 C 8.911555 8.216043 9.156053 7.725047 6.207053 28 H 8.579082 7.020479 8.039905 8.857464 5.959842 29 H 8.868969 7.639125 8.751384 8.276448 5.706336 30 H 5.042889 4.330820 5.066945 4.730113 3.267019 31 H 9.919986 9.615150 10.378484 8.431145 7.785274 32 H 8.527758 8.430782 9.091038 6.925681 6.714766 33 H 9.563444 8.679067 9.699776 8.513512 6.622935 34 H 8.843749 8.330135 9.140079 7.682101 6.598157 35 H 7.996027 7.957025 8.539767 6.539014 6.468312 36 H 9.638413 8.086932 9.244750 9.507513 6.460936 37 H 6.316578 5.095121 5.895143 6.671347 4.469663 38 H 9.460150 8.786789 9.722595 8.227136 6.768636 39 O 5.363119 5.387838 5.913400 4.018501 4.064469 40 O 4.215407 5.059847 5.157929 2.322150 4.395861 41 C 5.763757 6.305567 6.573671 4.046800 5.281147 42 C 5.454565 6.319994 6.434073 3.458756 5.482104 43 H 5.516514 6.260434 6.376415 3.891115 5.527701 44 H 6.854565 7.303611 7.637141 5.122979 6.116845 45 H 5.685422 6.906325 6.816466 3.575828 6.331346 46 H 6.278392 6.976058 7.198541 4.314192 5.921902 21 22 23 24 25 21 H 0.000000 22 H 4.280012 0.000000 23 H 2.475291 2.475852 0.000000 24 H 7.979043 6.956510 8.379744 0.000000 25 H 8.662800 6.780708 8.606264 1.763963 0.000000 26 C 9.682309 9.125286 10.384560 2.892838 3.424703 27 C 9.811224 8.657344 10.201300 2.187490 2.223535 28 H 9.474758 6.809013 8.589536 7.390854 6.147496 29 H 9.850057 7.794338 9.658098 4.151173 2.826347 30 H 5.914417 4.800262 5.949095 4.712674 4.504200 31 H 10.695511 10.183109 11.441364 3.903918 4.302691 32 H 9.264510 9.101338 10.171126 2.767183 3.829301 33 H 10.497893 9.020092 10.715291 3.068164 2.457827 34 H 9.662329 8.806757 10.138970 4.075027 3.868988 35 H 8.691004 8.623253 9.565676 4.014363 4.503185 36 H 10.617292 7.976153 9.971813 6.359546 4.870621 37 H 7.137327 5.103906 6.462039 6.747949 6.006538 38 H 10.349131 9.226328 10.770544 2.431309 2.710785 39 O 6.124350 6.160558 6.966131 2.450097 3.939000 40 O 4.760360 6.050129 6.194866 4.125161 5.383988 41 C 6.325225 7.186211 7.600927 3.465662 5.131737 42 C 5.914273 7.288374 7.462760 4.038700 5.590666 43 H 5.972445 7.160607 7.338847 4.361885 5.962902 44 H 7.413152 8.139861 8.666881 3.458116 5.213149 45 H 5.953497 7.926733 7.785029 5.102158 6.680351 46 H 6.779628 7.900259 8.247265 3.794533 5.320154 26 27 28 29 30 26 C 0.000000 27 C 1.531115 0.000000 28 H 7.657906 7.300763 0.000000 29 H 3.870858 3.243396 4.274501 0.000000 30 H 5.430680 5.496172 4.283320 4.296110 0.000000 31 H 1.088896 2.188244 8.236831 4.353854 6.327624 32 H 1.092986 2.160075 8.395928 4.788813 5.667484 33 H 2.156728 1.092843 6.843266 2.595502 5.720830 34 H 2.176622 2.825376 5.955959 2.720096 4.441903 35 H 2.224052 3.430087 6.921699 4.195898 4.277423 36 H 6.265046 5.697841 2.472422 2.461181 4.951156 37 H 7.336819 7.225575 2.470972 4.947985 2.474734 38 H 2.186425 1.089068 8.263976 4.164922 6.437549 39 O 4.622614 4.482771 8.567025 6.192777 4.937000 40 O 5.255642 5.687942 8.396720 6.799377 4.183537 41 C 5.005064 5.194614 9.706508 7.246090 5.844509 42 C 4.886064 5.451791 9.365898 7.192549 5.280761 43 H 6.093713 6.212157 10.427640 8.188243 6.499894 44 H 4.714764 4.919624 10.251729 7.386870 6.569937 45 H 5.767869 6.446839 10.285834 8.233331 6.114987 46 H 4.010917 4.800825 9.126498 6.668219 5.215942 31 32 33 34 35 31 H 0.000000 32 H 1.762163 0.000000 33 H 2.472026 3.055963 0.000000 34 H 2.452710 3.064748 2.688484 0.000000 35 H 2.686223 2.474217 3.817381 1.770178 0.000000 36 H 6.673534 7.180000 4.981025 4.694357 6.130861 37 H 8.103769 7.800584 7.128622 5.863634 6.192658 38 H 2.602562 2.476785 1.759891 3.846201 4.310525 39 O 5.638491 4.009080 5.444914 5.753039 4.987939 40 O 6.206642 4.644419 6.562567 5.802008 4.543963 41 C 5.900123 4.146967 6.241077 6.339374 5.254637 42 C 5.735474 4.048086 6.441011 5.889267 4.507953 43 H 6.985252 5.230818 7.252220 7.403129 6.303157 44 H 5.494037 3.759984 6.006325 6.354721 5.323150 45 H 6.527478 4.866532 7.446138 6.774837 5.262798 46 H 4.777047 3.149657 5.770038 5.060989 3.592721 36 37 38 39 40 36 H 0.000000 37 H 4.284688 0.000000 38 H 6.576821 8.210982 0.000000 39 O 8.140572 7.244799 4.631415 0.000000 40 O 8.479395 6.586108 6.158820 2.422004 0.000000 41 C 9.290586 8.258390 5.245308 1.412759 2.321901 42 C 9.142133 7.743206 5.739503 2.342622 1.397256 43 H 10.147272 8.856470 6.204350 2.059944 2.769185 44 H 9.588734 8.987520 4.781884 2.059440 3.265643 45 H 10.156436 8.545014 6.689481 3.283604 2.055676 46 H 8.719612 7.679259 5.138016 2.794584 2.064228 41 42 43 44 45 41 C 0.000000 42 C 1.526386 0.000000 43 H 1.095799 2.167599 0.000000 44 H 1.093025 2.192314 1.776428 0.000000 45 H 2.186905 1.093267 2.413702 2.715532 0.000000 46 H 2.167317 1.100866 3.053971 2.412408 1.775034 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2844904 0.1947368 0.1281333 Leave Link 202 at Tue Mar 13 22:22:33 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2343.0462530934 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036308260 Hartrees. Nuclear repulsion after empirical dispersion term = 2343.0426222674 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3697 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.78D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.71% GePol: Cavity surface area = 400.567 Ang**2 GePol: Cavity volume = 506.180 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084304985 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2343.0341917689 Hartrees. Leave Link 301 at Tue Mar 13 22:22:33 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= 61075 NPrTT= 188181 LenC2= 52330 LenP2D= 111830. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.78D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 22:22:37 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 22:22:37 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000016 0.000078 0.000088 Rot= 1.000000 0.000005 0.000010 -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= -1555.75294987724 Leave Link 401 at Tue Mar 13 22:22:47 2018, MaxMem= 3087007744 cpu: 118.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 1501 1359. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 9.24D-12 for 3514 3481. E= -1556.37440308029 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37440308029 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-05 BMatP= 5.94D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.11D-04 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1556.37448241339 Delta-E= -0.000079333103 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37448241339 IErMin= 2 ErrMin= 5.31D-05 ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.94D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=9.58D-05 DE=-7.93D-05 OVMax= 4.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.15D+00 E= -1556.37448698872 Delta-E= -0.000004575328 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37448698872 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.495D-01 0.969D+00 Coeff: -0.186D-01 0.495D-01 0.969D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=7.90D-05 DE=-4.58D-06 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.85D-07 CP: 1.00D+00 1.17D+00 1.09D+00 E= -1556.37448716408 Delta-E= -0.000000175358 Rises=F Damp=F DIIS: error= 6.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37448716408 IErMin= 4 ErrMin= 6.90D-06 ErrMax= 6.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-02-0.115D+00 0.541D+00 0.571D+00 Coeff: 0.351D-02-0.115D+00 0.541D+00 0.571D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=5.05D-05 DE=-1.75D-07 OVMax= 4.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.18D+00 1.21D+00 6.15D-01 E= -1556.37448725818 Delta-E= -0.000000094100 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37448725818 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.419D-01 0.968D-01 0.179D+00 0.763D+00 Coeff: 0.260D-02-0.419D-01 0.968D-01 0.179D+00 0.763D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.16D-08 MaxDP=4.13D-06 DE=-9.41D-08 OVMax= 1.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.34D-08 CP: 1.00D+00 1.18D+00 1.22D+00 6.64D-01 9.71D-01 E= -1556.37448726096 Delta-E= -0.000000002785 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37448726096 IErMin= 6 ErrMin= 4.63D-07 ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 2.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-03-0.332D-02-0.185D-01 0.634D-02 0.255D+00 0.760D+00 Coeff: 0.560D-03-0.332D-02-0.185D-01 0.634D-02 0.255D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=2.84D-06 DE=-2.79D-09 OVMax= 3.78D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.18D+00 1.22D+00 6.72D-01 1.03D+00 CP: 9.93D-01 E= -1556.37448726121 Delta-E= -0.000000000248 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37448726121 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.442D-02-0.221D-01-0.218D-01 0.128D-01 0.339D+00 Coeff-Com: 0.688D+00 Coeff: -0.103D-03 0.442D-02-0.221D-01-0.218D-01 0.128D-01 0.339D+00 Coeff: 0.688D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.19D-06 DE=-2.48D-10 OVMax= 1.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.13D-09 CP: 1.00D+00 1.18D+00 1.22D+00 6.70D-01 1.05D+00 CP: 1.07D+00 8.65D-01 E= -1556.37448726134 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37448726134 IErMin= 8 ErrMin= 3.27D-08 ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-12 BMatP= 5.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-04 0.220D-02-0.903D-02-0.100D-01-0.725D-02 0.110D+00 Coeff-Com: 0.309D+00 0.605D+00 Coeff: -0.769D-04 0.220D-02-0.903D-02-0.100D-01-0.725D-02 0.110D+00 Coeff: 0.309D+00 0.605D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=2.90D-07 DE=-1.28D-10 OVMax= 4.37D-07 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.37448726 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550697523022D+03 PE=-8.344236080858D+03 EE= 2.894129878806D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.29 (included in total energy above) Leave Link 502 at Tue Mar 13 22:42:33 2018, MaxMem= 3087007744 cpu: 14166.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 22:42:33 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52449219D+02 Leave Link 801 at Tue Mar 13 22:42:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 22:42:34 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 Tue Mar 13 22:42:34 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 22:42:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 22:42:34 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= 61075 NPrTT= 188181 LenC2= 52330 LenP2D= 111830. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 296 Leave Link 701 at Tue Mar 13 22:43:00 2018, MaxMem= 3087007744 cpu: 312.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 22:43:01 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 Tue Mar 13 22:48:49 2018, MaxMem= 3087007744 cpu: 4175.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.16961963D+00 1.48760254D+00 6.77574990D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000009856 -0.000067681 0.000068584 2 6 -0.000093536 -0.000017107 -0.000031189 3 6 -0.000074021 0.000003288 0.000013543 4 6 -0.000120248 -0.000053823 -0.000161438 5 6 -0.000149093 0.000003070 -0.000036835 6 6 -0.000195044 -0.000053667 -0.000213433 7 6 -0.000174468 -0.000031555 -0.000169042 8 8 0.000017906 -0.000105728 0.000002212 9 14 0.000072997 -0.000076774 -0.000078196 10 1 0.000004577 -0.000001796 0.000001015 11 6 -0.000014222 0.000059425 0.000085310 12 6 0.000067254 -0.000058766 0.000069088 13 6 0.000057073 0.000027336 0.000036269 14 6 0.000069699 0.000084608 0.000080964 15 6 0.000073036 0.000059718 0.000056787 16 6 0.000111094 0.000140592 0.000167255 17 6 0.000116004 0.000111787 0.000144870 18 6 0.000124748 0.000181011 0.000190658 19 1 0.000004878 0.000005088 0.000004562 20 1 -0.000003438 -0.000001102 0.000004377 21 1 0.000018618 0.000016603 0.000013130 22 1 0.000011381 0.000010450 0.000013454 23 1 0.000034116 0.000006222 0.000020780 24 1 0.000008077 -0.000005315 0.000005849 25 1 0.000007419 -0.000006738 0.000004697 26 6 0.000029890 0.000036870 0.000157005 27 6 0.000061209 -0.000028471 0.000134462 28 1 -0.000016277 -0.000010138 -0.000019608 29 1 -0.000017540 0.000011629 0.000016857 30 1 -0.000007459 -0.000007223 -0.000018476 31 1 -0.000000412 0.000007515 0.000015886 32 1 0.000003165 0.000003263 0.000015168 33 1 0.000004510 -0.000002480 0.000009920 34 1 -0.000004024 0.000005438 0.000004508 35 1 -0.000002454 0.000008710 0.000006552 36 1 -0.000014750 0.000001959 0.000001691 37 1 -0.000004707 -0.000016044 -0.000033744 38 1 0.000006955 -0.000002303 0.000017069 39 8 0.000019073 0.000000926 -0.000120593 40 8 0.000005130 -0.000110896 -0.000124567 41 6 -0.000007660 -0.000020420 -0.000152100 42 6 -0.000015755 -0.000089301 -0.000144387 43 1 -0.000000162 0.000001700 -0.000014026 44 1 0.000000421 -0.000002356 -0.000015818 45 1 -0.000002044 -0.000006545 -0.000016699 46 1 -0.000002061 -0.000010980 -0.000012371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213433 RMS 0.000069831 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 22:48:49 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 65 Step number 1 out of a maximum of 500 Point Number: 65 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757409 -0.043947 0.340645 2 6 1.694584 1.742244 0.403785 3 6 2.809802 2.489590 0.025290 4 6 0.545532 2.376694 0.864381 5 6 2.774691 3.870744 0.115546 6 6 0.518047 3.762047 0.954297 7 6 1.629559 4.505176 0.584361 8 8 0.401274 -0.634583 0.755487 9 14 -0.925952 -1.161821 -0.364264 10 1 -0.306363 -0.233280 -1.418917 11 6 3.069034 -0.687304 1.408965 12 6 2.431706 -0.663443 -1.226411 13 6 -2.575110 -0.196727 -0.417771 14 6 -3.741203 -0.619744 0.233732 15 6 -2.669018 0.955140 -1.202754 16 6 -4.940341 0.067330 0.096760 17 6 -3.861138 1.657975 -1.339180 18 6 -5.003906 1.209952 -0.691961 19 1 -3.697254 -1.507540 0.850371 20 1 -1.786479 1.304521 -1.728998 21 1 -5.829438 -0.288427 0.604006 22 1 -3.900538 2.548113 -1.955660 23 1 -5.938949 1.745920 -0.801878 24 1 1.763997 -1.468867 -1.543417 25 1 2.423503 0.102188 -1.999930 26 6 3.738850 -1.768949 0.549049 27 6 3.827607 -1.199643 -0.869516 28 1 1.605101 5.584886 0.657501 29 1 3.704851 1.998044 -0.340980 30 1 -0.319105 1.789839 1.149317 31 1 4.716757 -2.036100 0.946570 32 1 3.123027 -2.671925 0.545360 33 1 4.560988 -0.389702 -0.890826 34 1 3.769807 0.121631 1.627211 35 1 2.650953 -1.045036 2.348726 36 1 3.638116 4.452929 -0.178197 37 1 -0.373848 4.258520 1.313411 38 1 4.146721 -1.950111 -1.591342 39 8 -0.441005 -2.504755 -1.282879 40 8 -1.486875 -2.218563 0.882843 41 6 -0.692213 -3.752095 -0.668935 42 6 -0.839017 -3.455003 0.821044 43 1 -1.618928 -4.180798 -1.066665 44 1 0.128208 -4.442638 -0.880512 45 1 -1.421328 -4.222012 1.338581 46 1 0.152704 -3.402646 1.296075 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 17.41143 # 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 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 13 22:48:49 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 1.757290 -0.045278 0.341888 2 6 0 1.690850 1.740863 0.401827 3 6 0 2.806143 2.489459 0.026020 4 6 0 0.538927 2.374131 0.856851 5 6 0 2.768213 3.870721 0.113353 6 6 0 0.508609 3.759617 0.943832 7 6 0 1.620166 4.504015 0.576556 8 8 0 0.401906 -0.638492 0.755657 9 14 0 -0.924442 -1.163277 -0.365877 10 1 0 -0.303661 -0.233451 -1.418892 11 6 0 3.068384 -0.684372 1.413290 12 6 0 2.434941 -0.666268 -1.223118 13 6 0 -2.571952 -0.195178 -0.416100 14 6 0 -3.737509 -0.615929 0.237838 15 6 0 -2.664905 0.957683 -1.199752 16 6 0 -4.935153 0.074426 0.104705 17 6 0 -3.855547 1.663674 -1.332483 18 6 0 -4.997747 1.218017 -0.682680 19 1 0 -3.694331 -1.504565 0.853313 20 1 0 -1.782814 1.305377 -1.727841 21 1 0 -5.823841 -0.279544 0.613873 22 1 0 -3.894237 2.554453 -1.948073 23 1 0 -5.931634 1.756389 -0.789777 24 1 0 1.768269 -1.472415 -1.540488 25 1 0 2.427656 0.098483 -1.997515 26 6 0 3.740305 -1.767310 0.556647 27 6 0 3.830624 -1.200938 -0.863021 28 1 0 1.593483 5.583827 0.647404 29 1 0 3.703445 1.998780 -0.335875 30 1 0 -0.325764 1.786309 1.139682 31 1 0 4.717872 -2.032787 0.956118 32 1 0 3.125232 -2.670804 0.554067 33 1 0 4.563504 -0.390565 -0.884972 34 1 0 3.768029 0.125852 1.630372 35 1 0 2.649632 -1.040316 2.353429 36 1 0 3.631703 4.453871 -0.178280 37 1 0 -0.385549 4.255204 1.298544 38 1 0 4.151281 -1.952710 -1.582805 39 8 0 -0.440311 -2.504596 -1.287396 40 8 0 -1.486657 -2.222586 0.878462 41 6 0 -0.692601 -3.753191 -0.676456 42 6 0 -0.839777 -3.459398 0.814128 43 1 0 -1.619445 -4.180337 -1.075555 44 1 0 0.127440 -4.443801 -0.889298 45 1 0 -1.422903 -4.227100 1.329711 46 1 0 0.151801 -3.408895 1.289654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788381 0.000000 3 C 2.761296 1.394814 0.000000 4 C 2.757379 1.391043 2.417406 0.000000 5 C 4.050832 2.404210 1.384540 2.786089 0.000000 6 C 4.049539 2.401422 2.781069 1.388544 2.409948 7 C 4.557405 2.769573 2.401680 2.405005 1.390550 8 O 1.536286 2.729085 4.012082 3.017435 5.132735 9 Si 2.990408 3.982857 5.235774 4.018678 6.261510 10 H 2.717218 3.345296 4.378685 3.562084 5.350552 11 C 1.809782 2.966888 3.473686 4.007770 4.746453 12 C 1.814961 2.998066 3.414198 4.143087 4.741466 13 C 4.397653 4.752761 6.027159 4.230759 6.732698 14 C 5.525331 5.920172 7.246218 5.254668 7.903793 15 C 4.789404 4.706487 5.812161 4.062078 6.303079 16 C 6.697715 6.838802 8.109639 5.984974 8.588002 17 C 6.101474 5.811739 6.848764 4.960780 7.129916 18 C 6.948106 6.796091 7.938483 5.861869 8.245038 19 H 5.666679 6.303715 7.674165 5.741495 8.438348 20 H 4.317451 4.097740 5.053375 3.635017 5.539209 21 H 7.589625 7.784445 9.082377 6.898249 9.555031 22 H 6.628897 6.113685 6.985438 5.249100 7.097202 23 H 7.977859 7.715077 8.806342 6.705307 8.998521 24 H 2.362241 3.755495 4.384926 4.696216 5.681918 25 H 2.437800 2.999524 3.155109 4.110144 4.336073 26 C 2.635122 4.065897 4.390252 5.243137 5.738369 27 C 2.661967 3.851321 3.931792 5.155032 5.272926 28 H 5.639769 3.852032 3.381091 3.384982 2.144745 29 H 2.902595 2.158997 1.084844 3.402597 2.140240 30 H 2.886225 2.147842 3.397573 1.083152 3.869214 31 H 3.618358 4.869347 4.997050 6.074073 6.273981 32 H 2.968109 4.641491 5.197015 5.677326 6.566068 33 H 3.082084 3.801445 3.494676 5.184083 4.730569 34 H 2.394274 2.903835 3.014268 4.010012 4.162334 35 H 2.415093 3.530294 4.230915 4.284072 5.399101 36 H 4.901667 3.385830 2.140608 3.868085 1.082002 37 H 4.899091 3.381928 3.863168 2.142004 3.390976 38 H 3.615789 4.861581 4.912289 6.141871 6.221108 39 O 3.678623 5.041751 6.099599 5.418366 7.273335 40 O 3.943574 5.102221 6.431031 5.023273 7.471125 41 C 4.559344 6.085078 7.190644 6.435198 8.409820 42 C 4.315552 5.797998 7.021592 5.994390 8.199959 43 H 5.523604 6.942717 8.079942 7.166157 9.245787 44 H 4.849664 6.508558 7.488882 7.050004 8.781245 45 H 5.345752 6.795072 8.043420 6.902798 9.198896 46 H 3.845748 5.447653 6.590363 5.812106 7.824456 6 7 8 9 10 6 C 0.000000 7 C 1.387292 0.000000 8 O 4.403426 5.287874 0.000000 9 Si 5.291867 6.283423 1.814507 0.000000 10 H 4.710290 5.488762 2.321754 1.535834 0.000000 11 C 5.149939 5.451313 2.746760 4.397436 4.426654 12 C 5.291019 5.534845 2.837174 3.502476 2.779496 13 C 5.194196 6.375079 3.226976 1.911551 2.480363 14 C 6.137861 7.418439 4.171738 2.928721 3.831756 15 C 4.745205 5.838970 3.971992 2.867582 2.653733 16 C 6.627164 7.925662 5.423669 4.223643 4.885372 17 C 5.349808 6.457198 5.271262 4.185374 4.027710 18 C 6.278951 7.495347 5.888267 4.728926 4.968220 19 H 6.736803 8.026426 4.187932 3.045519 4.274961 20 H 4.290891 5.207860 3.836585 2.947202 2.156695 21 H 7.518219 8.848563 6.237697 5.073953 5.882741 22 H 5.403756 6.370493 5.996824 5.014433 4.576536 23 H 6.963839 8.151441 6.945326 5.811722 6.002444 24 H 5.927289 6.342045 2.799046 2.953976 2.417170 25 H 5.073280 5.165907 3.496677 3.935841 2.811597 26 C 6.414101 6.620038 3.529695 4.793305 4.754907 27 C 6.237596 6.285300 3.833089 4.781132 4.282211 28 H 2.143026 1.082462 6.336310 7.272557 6.458285 29 H 3.865899 3.383605 4.364265 5.605074 4.713033 30 H 2.151390 3.389643 2.560593 3.365290 3.259788 31 H 7.160307 7.243593 4.540023 5.859985 5.839013 32 H 6.953341 7.331013 3.404033 4.418008 4.646564 33 H 6.083643 5.895440 4.480182 5.566336 4.898882 34 H 4.929442 4.989204 3.560918 5.259862 5.099585 35 H 5.441535 5.912418 2.786865 4.492633 4.858331 36 H 3.390405 2.149087 6.102130 7.235054 6.244773 37 H 1.082102 2.146174 4.986288 5.693912 5.247779 38 H 7.230742 7.263517 4.610140 5.278928 4.777994 39 O 6.717082 7.539265 2.892358 1.697857 2.279049 40 O 6.306513 7.415569 2.468016 1.728178 3.260978 41 C 7.778851 8.666048 3.598645 2.618753 3.618157 42 C 7.345008 8.338088 3.082646 2.582974 3.959866 43 H 8.464597 9.415015 4.470331 3.176369 4.174575 44 H 8.414376 9.189144 4.154706 3.484575 4.265368 45 H 8.226013 9.276846 4.066641 3.537017 4.975616 46 H 7.185713 8.079527 2.832461 2.990298 4.198465 11 12 13 14 15 11 C 0.000000 12 C 2.711498 0.000000 13 C 5.949737 5.093347 0.000000 14 C 6.906993 6.343191 1.401139 0.000000 15 C 6.511139 5.352214 1.397082 2.386084 0.000000 16 C 8.145230 7.525293 2.434881 1.388764 2.763291 17 C 7.809828 6.709012 2.437766 2.770637 1.390565 18 C 8.548371 7.686837 2.820047 2.408093 2.403599 19 H 6.835247 6.525510 2.141411 1.081827 3.367114 20 H 6.112276 4.683117 2.143610 3.372853 1.085290 21 H 8.937260 8.469449 3.412146 2.146471 3.846926 22 H 8.382532 7.138424 3.414066 3.854100 2.149632 23 H 9.581813 8.721046 3.903295 3.390881 3.387850 24 H 3.322065 1.093183 4.661878 5.848898 5.067002 25 H 3.557666 1.088388 5.251970 6.596700 5.225785 26 C 1.535601 2.466543 6.577418 7.572650 7.178944 27 C 2.455493 1.537358 6.496481 7.670121 6.853096 28 H 6.484769 6.578038 7.202692 8.186830 6.553400 29 H 3.265301 3.082010 6.648346 7.907822 6.510457 30 H 4.207061 4.383999 3.375220 4.268966 3.410448 31 H 2.179000 3.439217 7.642076 8.603307 8.252035 32 H 2.165042 2.766415 6.287118 7.170755 7.054607 33 H 2.757484 2.172817 7.153513 8.379636 7.359806 34 H 1.092287 3.247612 6.669818 7.669582 7.077018 35 H 1.088995 3.602456 5.970720 6.741766 6.697865 36 H 5.408509 5.360947 7.756001 8.954402 7.274202 37 H 6.028451 6.207643 5.246547 6.007384 4.723409 38 H 3.428984 2.174886 7.046416 8.205774 7.421422 39 O 4.787260 3.413306 3.261359 4.094498 4.116294 40 O 4.837411 4.713566 2.638966 2.838676 3.977606 41 C 5.284856 4.428257 4.032271 4.466522 5.133825 42 C 4.830475 4.761904 3.894744 4.100522 5.186272 43 H 6.355459 5.367355 4.150138 4.349276 5.244774 44 H 5.299469 4.439116 5.055831 5.555256 6.088481 45 H 5.720976 5.837758 4.541428 4.426076 5.901078 46 H 3.993090 4.364488 4.544932 4.902419 5.761769 16 17 18 19 20 16 C 0.000000 17 C 2.399327 0.000000 18 C 1.389854 1.387614 0.000000 19 H 2.143191 3.852458 3.386831 0.000000 20 H 3.848468 2.140306 3.381684 4.267555 0.000000 21 H 1.083657 3.382096 2.146199 2.468364 4.932088 22 H 3.383480 1.083483 2.145930 4.935925 2.463088 23 H 2.149901 2.147850 1.083263 4.282417 4.277392 24 H 7.073560 6.442487 7.331660 5.964170 4.512363 25 H 7.657079 6.509281 7.623566 6.940872 4.388322 26 C 8.880305 8.546195 9.316741 7.445190 6.720501 27 C 8.910774 8.216059 9.155545 7.724179 6.208076 28 H 8.559854 6.998534 8.017090 8.845828 5.945275 29 H 8.861300 7.631769 8.743032 8.271317 5.702404 30 H 5.024758 4.311150 5.046919 4.717956 3.252227 31 H 9.916962 9.612754 10.375290 8.429398 7.784978 32 H 8.526900 8.430780 9.090394 6.925035 6.716102 33 H 9.561389 8.677591 9.697730 8.512019 6.622869 34 H 8.836045 8.322399 9.131367 7.677819 6.593992 35 H 7.989266 7.950778 8.532317 6.535423 6.465726 36 H 9.625521 8.073184 9.229983 9.499365 6.452221 37 H 6.293096 5.067467 5.867037 6.657418 4.451161 38 H 9.461514 8.789209 9.724631 8.227340 6.771236 39 O 5.365902 5.388910 5.915552 4.021361 4.063520 40 O 4.215102 5.059934 5.157777 2.321639 4.396253 41 C 5.767158 6.306904 6.576263 4.050542 5.280444 42 C 5.455575 6.320497 6.434856 3.459969 5.482153 43 H 5.521769 6.262478 6.380399 3.896849 5.526772 44 H 6.858007 7.304920 7.639791 5.126571 6.115984 45 H 5.686797 6.906971 6.817516 3.577504 6.331387 46 H 6.278115 6.976060 7.198352 4.313885 5.922193 21 22 23 24 25 21 H 0.000000 22 H 4.280009 0.000000 23 H 2.475253 2.475791 0.000000 24 H 7.981500 6.960300 8.383153 0.000000 25 H 8.663109 6.782372 8.607265 1.763912 0.000000 26 C 9.679339 9.123458 10.381509 2.893763 3.424614 27 C 9.810141 8.657585 10.200629 2.187686 2.223486 28 H 9.454995 6.784443 8.564003 7.389721 6.146580 29 H 9.841848 7.786702 9.648810 4.152734 2.828395 30 H 5.896870 4.781033 5.928701 4.710368 4.502453 31 H 10.691993 10.180644 11.437569 3.904768 4.302482 32 H 9.263240 9.101481 10.170191 2.768510 3.829639 33 H 10.495513 9.018686 10.712908 3.068133 2.457390 34 H 9.654097 8.798505 10.129128 4.075274 3.867676 35 H 8.683581 8.616699 9.557167 4.015732 4.502983 36 H 10.603775 7.961139 9.955288 6.359943 4.871217 37 H 7.113911 5.073851 6.431503 6.745714 6.004703 38 H 10.350262 9.229209 10.772720 2.431300 2.711136 39 O 6.127648 6.161175 6.968375 2.450975 3.937706 40 O 4.759893 6.050276 6.194601 4.124151 5.383350 41 C 6.329360 7.187062 7.603670 3.464733 5.129970 42 C 5.915443 7.288751 7.463509 4.036611 5.589273 43 H 5.978904 7.161938 7.343116 4.361835 5.961319 44 H 7.417432 8.140666 8.669754 3.456227 5.210708 45 H 5.955155 7.927220 7.786079 5.099992 6.678915 46 H 6.779220 7.900305 8.246962 3.791125 5.318524 26 27 28 29 30 26 C 0.000000 27 C 1.531142 0.000000 28 H 7.658740 7.302001 0.000000 29 H 3.870581 3.245343 4.274499 0.000000 30 H 5.431487 5.496364 4.283338 4.296154 0.000000 31 H 1.088895 2.188253 8.238320 4.353372 6.329096 32 H 1.092988 2.160144 8.396064 4.788668 5.667290 33 H 2.156699 1.092840 6.845623 2.598111 5.722145 34 H 2.176630 2.825120 5.956875 2.716277 4.444888 35 H 2.224076 3.430174 6.921361 4.192730 4.279716 36 H 6.265382 5.699588 2.472428 2.461189 4.951208 37 H 7.337830 7.226199 2.470989 4.947994 2.474723 38 H 2.186443 1.089069 8.265322 4.167693 6.437090 39 O 4.628352 4.485589 8.561679 6.193263 4.931095 40 O 5.256613 5.687707 8.395280 6.799391 4.181764 41 C 5.011479 5.196958 9.703540 7.247510 5.841146 42 C 4.889439 5.452167 9.366348 7.194101 5.280875 43 H 6.100303 6.214921 10.422590 8.189125 6.494747 44 H 4.723045 4.922441 10.250075 7.389245 6.567832 45 H 5.771214 6.447114 10.286807 8.234999 6.115628 46 H 4.013659 4.800294 9.130168 6.670793 5.219263 31 32 33 34 35 31 H 0.000000 32 H 1.762161 0.000000 33 H 2.471910 3.055969 0.000000 34 H 2.452865 3.064785 2.688201 0.000000 35 H 2.686093 2.474347 3.817372 1.770190 0.000000 36 H 6.674081 7.180100 4.983596 4.692713 6.128630 37 H 8.105615 7.800603 7.130500 5.866333 6.194161 38 H 2.602608 2.476824 1.759885 3.846013 4.310609 39 O 5.644715 4.016430 5.446947 5.756975 4.994745 40 O 6.207918 4.644961 6.562808 5.804504 4.547767 41 C 5.907479 4.154708 6.243186 6.345523 5.264069 42 C 5.739585 4.051026 6.442059 5.895096 4.516346 43 H 6.992943 5.238924 7.254484 7.408791 6.312106 44 H 5.503691 3.770090 6.008944 6.362732 5.334833 45 H 6.531745 4.869211 7.447207 6.781177 5.271540 46 H 4.780577 3.150739 5.770826 5.068297 3.602908 36 37 38 39 40 36 H 0.000000 37 H 4.284716 0.000000 38 H 6.579280 8.211162 0.000000 39 O 8.138286 7.237747 4.634065 0.000000 40 O 8.478762 6.584122 6.157680 2.421841 0.000000 41 C 9.289976 8.254047 5.246560 1.412759 2.321863 42 C 9.143240 7.743130 5.738123 2.342568 1.397247 43 H 10.145403 8.849700 6.206521 2.059936 2.769224 44 H 9.589263 8.984570 4.783073 2.059451 3.265590 45 H 10.157871 8.545557 6.687834 3.283558 2.055667 46 H 8.722823 7.682918 5.134913 2.794555 2.064208 41 42 43 44 45 41 C 0.000000 42 C 1.526374 0.000000 43 H 1.095798 2.167611 0.000000 44 H 1.093028 2.192309 1.776432 0.000000 45 H 2.186924 1.093265 2.413736 2.715607 0.000000 46 H 2.167289 1.100864 3.053957 2.412355 1.775037 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2842502 0.1951922 0.1282363 Leave Link 202 at Tue Mar 13 22:48:50 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2343.4457796685 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036333111 Hartrees. Nuclear repulsion after empirical dispersion term = 2343.4421463574 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3698 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 = 251 GePol: Fraction of low-weight points (<1% of avg) = 6.79% GePol: Cavity surface area = 400.406 Ang**2 GePol: Cavity volume = 506.089 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084272830 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2343.4337190745 Hartrees. Leave Link 301 at Tue Mar 13 22:48:50 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= 61075 NPrTT= 188181 LenC2= 52348 LenP2D= 111868. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.77D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 22:48:54 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 22:48:54 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000014 0.000075 0.000079 Rot= 1.000000 0.000009 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= -1555.75297830786 Leave Link 401 at Tue Mar 13 22:49:04 2018, MaxMem= 3087007744 cpu: 120.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 1925. Iteration 1 A*A^-1 deviation from orthogonality is 1.03D-14 for 2003 1425. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 9.54D-10 for 2874 2778. Iteration 2 A*A^-1 deviation from unit magnitude is 9.77D-15 for 262. Iteration 2 A*A^-1 deviation from orthogonality is 1.14D-14 for 2557 1823. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 116. Iteration 2 A^-1*A deviation from orthogonality is 1.03D-15 for 1959 1644. E= -1556.37446993301 DIIS: error= 2.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37446993301 IErMin= 1 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-05 BMatP= 5.89D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=5.92D-04 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1556.37454810053 Delta-E= -0.000078167528 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37454810053 IErMin= 2 ErrMin= 5.13D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 5.89D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=9.72D-05 DE=-7.82D-05 OVMax= 4.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.14D+00 E= -1556.37455257774 Delta-E= -0.000004477210 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37455257774 IErMin= 3 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.530D-01 0.966D+00 Coeff: -0.188D-01 0.530D-01 0.966D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.73D-07 MaxDP=8.43D-05 DE=-4.48D-06 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.90D-07 CP: 1.00D+00 1.17D+00 1.09D+00 E= -1556.37455274988 Delta-E= -0.000000172135 Rises=F Damp=F DIIS: error= 6.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37455274988 IErMin= 4 ErrMin= 6.97D-06 ErrMax= 6.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-02-0.114D+00 0.539D+00 0.572D+00 Coeff: 0.343D-02-0.114D+00 0.539D+00 0.572D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=5.46D-05 DE=-1.72D-07 OVMax= 4.87D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.17D+00 1.20D+00 6.12D-01 E= -1556.37455284117 Delta-E= -0.000000091286 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37455284117 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.420D-01 0.980D-01 0.180D+00 0.761D+00 Coeff: 0.258D-02-0.420D-01 0.980D-01 0.180D+00 0.761D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.26D-08 MaxDP=4.09D-06 DE=-9.13D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.42D-08 CP: 1.00D+00 1.17D+00 1.22D+00 6.62D-01 9.65D-01 E= -1556.37455284416 Delta-E= -0.000000002994 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37455284416 IErMin= 6 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-03-0.338D-02-0.184D-01 0.628D-02 0.255D+00 0.760D+00 Coeff: 0.561D-03-0.338D-02-0.184D-01 0.628D-02 0.255D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=2.83D-06 DE=-2.99D-09 OVMax= 3.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.17D+00 1.22D+00 6.70D-01 1.03D+00 CP: 9.96D-01 E= -1556.37455284446 Delta-E= -0.000000000299 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37455284446 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.440D-02-0.221D-01-0.219D-01 0.127D-01 0.335D+00 Coeff-Com: 0.692D+00 Coeff: -0.100D-03 0.440D-02-0.221D-01-0.219D-01 0.127D-01 0.335D+00 Coeff: 0.692D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.16D-06 DE=-2.99D-10 OVMax= 1.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.09D-09 CP: 1.00D+00 1.17D+00 1.22D+00 6.68D-01 1.05D+00 CP: 1.07D+00 8.71D-01 E= -1556.37455284446 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37455284446 IErMin= 8 ErrMin= 3.51D-08 ErrMax= 3.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 5.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-04 0.221D-02-0.904D-02-0.101D-01-0.734D-02 0.109D+00 Coeff-Com: 0.311D+00 0.605D+00 Coeff: -0.762D-04 0.221D-02-0.904D-02-0.101D-01-0.734D-02 0.109D+00 Coeff: 0.311D+00 0.605D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.95D-09 MaxDP=2.85D-07 DE= 2.27D-12 OVMax= 4.58D-07 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.37455284 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550697844430D+03 PE=-8.345035285246D+03 EE= 2.894529168897D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.29 (included in total energy above) Leave Link 502 at Tue Mar 13 23:08:50 2018, MaxMem= 3087007744 cpu: 14158.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 23:08:51 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.51774185D+02 Leave Link 801 at Tue Mar 13 23:08:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 23:08:51 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 Tue Mar 13 23:08:51 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 23:08:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 23:08:52 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= 61075 NPrTT= 188181 LenC2= 52348 LenP2D= 111868. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Tue Mar 13 23:09:18 2018, MaxMem= 3087007744 cpu: 312.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 23:09:18 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 Tue Mar 13 23:15:07 2018, MaxMem= 3087007744 cpu: 4190.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.16577340D+00 1.48848473D+00 6.80124959D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006188 -0.000069567 0.000070337 2 6 -0.000094453 -0.000015769 -0.000029057 3 6 -0.000074674 0.000002381 0.000015045 4 6 -0.000117496 -0.000058815 -0.000161502 5 6 -0.000152354 0.000004671 -0.000035980 6 6 -0.000196218 -0.000053729 -0.000213936 7 6 -0.000174902 -0.000034268 -0.000170068 8 8 0.000023366 -0.000106721 0.000004869 9 14 0.000068719 -0.000070171 -0.000071528 10 1 0.000003642 -0.000000872 0.000002089 11 6 -0.000012625 0.000057526 0.000083448 12 6 0.000068055 -0.000057672 0.000069367 13 6 0.000066488 0.000024756 0.000038726 14 6 0.000094111 0.000072194 0.000082870 15 6 0.000093714 0.000044339 0.000058479 16 6 0.000104554 0.000148218 0.000160307 17 6 0.000110954 0.000115991 0.000134505 18 6 0.000143583 0.000153139 0.000186168 19 1 0.000006884 0.000002892 0.000006029 20 1 0.000004043 -0.000000964 0.000002453 21 1 0.000005349 0.000016644 0.000019000 22 1 0.000007904 0.000012734 0.000011790 23 1 -0.000017290 0.000039371 0.000022058 24 1 0.000007976 -0.000005268 0.000005735 25 1 0.000007224 -0.000007057 0.000005552 26 6 0.000031222 0.000036707 0.000154166 27 6 0.000060391 -0.000028764 0.000132466 28 1 -0.000015951 -0.000010877 -0.000019619 29 1 -0.000020067 0.000012849 0.000017668 30 1 -0.000004845 -0.000006183 -0.000020088 31 1 -0.000001576 0.000007790 0.000014398 32 1 0.000003311 0.000003103 0.000014623 33 1 0.000004259 -0.000002490 0.000009531 34 1 -0.000003752 0.000005309 0.000004212 35 1 -0.000001437 0.000008618 0.000004802 36 1 -0.000016037 0.000001744 0.000002048 37 1 -0.000000378 -0.000018074 -0.000034729 38 1 0.000005897 -0.000001234 0.000017425 39 8 0.000016782 0.000002503 -0.000117827 40 8 0.000003992 -0.000105758 -0.000122303 41 6 -0.000009854 -0.000017129 -0.000151419 42 6 -0.000017276 -0.000087903 -0.000143999 43 1 0.000000453 0.000002989 -0.000013428 44 1 -0.000001091 -0.000001078 -0.000015225 45 1 -0.000001733 -0.000005207 -0.000016969 46 1 -0.000002674 -0.000010896 -0.000012490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213936 RMS 0.000069388 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 23:15:07 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 66 Step number 1 out of a maximum of 500 Point Number: 66 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757290 -0.045278 0.341888 2 6 1.690850 1.740863 0.401827 3 6 2.806143 2.489459 0.026020 4 6 0.538927 2.374131 0.856851 5 6 2.768213 3.870721 0.113353 6 6 0.508609 3.759617 0.943832 7 6 1.620166 4.504015 0.576556 8 8 0.401906 -0.638492 0.755657 9 14 -0.924442 -1.163277 -0.365877 10 1 -0.303661 -0.233451 -1.418892 11 6 3.068384 -0.684372 1.413290 12 6 2.434941 -0.666268 -1.223118 13 6 -2.571952 -0.195178 -0.416100 14 6 -3.737509 -0.615929 0.237838 15 6 -2.664905 0.957683 -1.199752 16 6 -4.935153 0.074426 0.104705 17 6 -3.855547 1.663674 -1.332483 18 6 -4.997747 1.218017 -0.682680 19 1 -3.694331 -1.504565 0.853313 20 1 -1.782814 1.305377 -1.727841 21 1 -5.823841 -0.279544 0.613873 22 1 -3.894237 2.554453 -1.948073 23 1 -5.931634 1.756389 -0.789777 24 1 1.768269 -1.472415 -1.540488 25 1 2.427656 0.098483 -1.997515 26 6 3.740305 -1.767310 0.556647 27 6 3.830624 -1.200938 -0.863021 28 1 1.593483 5.583827 0.647404 29 1 3.703445 1.998780 -0.335875 30 1 -0.325764 1.786309 1.139682 31 1 4.717872 -2.032787 0.956118 32 1 3.125232 -2.670804 0.554067 33 1 4.563504 -0.390565 -0.884972 34 1 3.768029 0.125852 1.630372 35 1 2.649632 -1.040316 2.353429 36 1 3.631703 4.453871 -0.178280 37 1 -0.385549 4.255204 1.298544 38 1 4.151281 -1.952710 -1.582805 39 8 -0.440311 -2.504596 -1.287396 40 8 -1.486657 -2.222586 0.878462 41 6 -0.692601 -3.753191 -0.676456 42 6 -0.839777 -3.459398 0.814128 43 1 -1.619445 -4.180337 -1.075555 44 1 0.127440 -4.443801 -0.889298 45 1 -1.422903 -4.227100 1.329711 46 1 0.151801 -3.408895 1.289654 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 17.68055 # 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 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 13 23:15:08 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 1.757244 -0.046638 0.343193 2 6 0 1.687135 1.739439 0.399929 3 6 0 2.802438 2.489349 0.026788 4 6 0 0.532333 2.371451 0.849332 5 6 0 2.761621 3.870708 0.111138 6 6 0 0.499116 3.757057 0.933327 7 6 0 1.610657 4.502788 0.568697 8 8 0 0.402662 -0.642486 0.755953 9 14 0 -0.922900 -1.164663 -0.367408 10 1 0 -0.300854 -0.233444 -1.418631 11 6 0 3.067870 -0.681471 1.417554 12 6 0 2.438171 -0.669046 -1.219807 13 6 0 -2.568787 -0.193751 -0.414600 14 6 0 -3.733778 -0.612165 0.241872 15 6 0 -2.660811 0.959981 -1.197085 16 6 0 -4.929948 0.081630 0.112760 17 6 0 -3.849991 1.669247 -1.325992 18 6 0 -4.991616 1.226204 -0.673292 19 1 0 -3.691347 -1.501599 0.856249 20 1 0 -1.779177 1.305875 -1.727144 21 1 0 -5.818224 -0.270311 0.624152 22 1 0 -3.888004 2.560672 -1.940697 23 1 0 -5.924392 1.767503 -0.776963 24 1 0 1.772520 -1.475897 -1.537549 25 1 0 2.431768 0.094864 -1.995036 26 6 0 3.741818 -1.765679 0.564131 27 6 0 3.833634 -1.202204 -0.856614 28 1 0 1.581707 5.582688 0.637226 29 1 0 3.701992 1.999600 -0.330716 30 1 0 -0.332367 1.782613 1.130048 31 1 0 4.719053 -2.029507 0.965477 32 1 0 3.127471 -2.669672 0.562668 33 1 0 4.566026 -0.391414 -0.879232 34 1 0 3.766411 0.130030 1.633423 35 1 0 2.648524 -1.035646 2.358087 36 1 0 3.625126 4.454870 -0.178406 37 1 0 -0.397287 4.251694 1.283638 38 1 0 4.155763 -1.955253 -1.574392 39 8 0 -0.439615 -2.504344 -1.291843 40 8 0 -1.486465 -2.226471 0.874155 41 6 0 -0.693118 -3.754163 -0.683923 42 6 0 -0.840618 -3.463683 0.807261 43 1 0 -1.620146 -4.179625 -1.084377 44 1 0 0.126455 -4.444925 -0.898049 45 1 0 -1.424591 -4.232038 1.320893 46 1 0 0.150827 -3.415086 1.283256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788353 0.000000 3 C 2.761119 1.394812 0.000000 4 C 2.757488 1.391032 2.417407 0.000000 5 C 4.050707 2.404210 1.384534 2.786113 0.000000 6 C 4.049597 2.401391 2.781040 1.388547 2.409946 7 C 4.557370 2.769554 2.401654 2.405024 1.390540 8 O 1.536326 2.729504 4.012356 3.018169 5.133166 9 Si 2.989666 3.979308 5.233100 4.012762 6.257768 10 H 2.715638 3.339390 4.374158 3.552933 5.344437 11 C 1.809698 2.966951 3.472576 4.009010 4.745824 12 C 1.814944 2.998066 3.414989 4.142242 4.741877 13 C 4.394364 4.744844 6.020291 4.218379 6.723799 14 C 5.520997 5.911118 7.237939 5.241247 7.893253 15 C 4.785911 4.697088 5.803784 4.046756 6.291783 16 C 6.692390 6.827633 8.099030 5.968444 8.574226 17 C 6.096846 5.800301 6.837938 4.942660 7.115138 18 C 6.942656 6.783872 7.926722 5.843285 8.229302 19 H 5.662798 6.296080 7.667132 5.730622 8.429571 20 H 4.315305 4.089955 5.046591 3.621706 5.529601 21 H 7.583975 7.773016 9.071294 6.881801 9.540700 22 H 6.624428 6.102059 6.974102 5.230626 7.081224 23 H 7.972038 7.702025 8.793442 6.685722 8.981036 24 H 2.362245 3.754929 4.385323 4.694395 5.681784 25 H 2.437688 2.999161 3.155746 4.108666 4.336101 26 C 2.634853 4.066269 4.390495 5.243852 5.738890 27 C 2.662004 3.852223 3.933361 5.155565 5.274485 28 H 5.639733 3.852011 3.381059 3.385000 2.144724 29 H 2.902291 2.158976 1.084832 3.402576 2.140228 30 H 2.886481 2.147865 3.397596 1.083160 3.869247 31 H 3.618193 4.870044 4.997461 6.075405 6.274869 32 H 2.967490 4.641262 5.196952 5.677133 6.566148 33 H 3.082604 3.803262 3.497129 5.185753 4.733117 34 H 2.394297 2.904324 3.012791 4.012235 4.161686 35 H 2.415018 3.529838 4.228976 4.285197 5.397581 36 H 4.901493 3.385830 2.140606 3.868107 1.082000 37 H 4.899194 3.381890 3.863129 2.141992 3.390959 38 H 3.615638 4.862388 4.914240 6.141990 6.223059 39 O 3.679653 5.039331 6.098087 5.413196 7.270320 40 O 3.944013 5.101477 6.430527 5.021657 7.470209 41 C 4.561248 6.084407 7.190652 6.432398 8.408686 42 C 4.317457 5.798960 7.022790 5.994627 8.200854 43 H 5.525061 6.940936 8.078933 7.161633 9.243214 44 H 4.852327 6.508980 7.490018 7.048479 8.781361 45 H 5.347667 6.796290 8.044845 6.903476 9.200129 46 H 3.848471 5.450655 6.593338 5.815311 7.827701 6 7 8 9 10 6 C 0.000000 7 C 1.387298 0.000000 8 O 4.404173 5.288493 0.000000 9 Si 5.285581 6.278153 1.814310 0.000000 10 H 4.700612 5.480442 2.321867 1.535962 0.000000 11 C 5.151068 5.451658 2.746374 4.398387 4.426396 12 C 5.290208 5.534563 2.836834 3.502716 2.780565 13 C 5.180523 6.363340 3.225068 1.911502 2.480558 14 C 6.122548 7.404900 4.168373 2.928739 3.832188 15 C 4.727306 5.823650 3.970783 2.867544 2.653816 16 C 6.607331 7.907846 5.419849 4.223771 4.885994 17 C 5.327120 6.437195 5.269123 4.185426 4.028050 18 C 6.255763 7.474527 5.884978 4.729086 4.968837 19 H 6.724536 8.015398 4.184381 3.045515 4.275364 20 H 4.275163 5.194431 3.836965 2.947143 2.156414 21 H 7.498271 8.830279 6.233402 5.074175 5.883510 22 H 5.379422 6.348555 5.995161 5.014499 4.576820 23 H 6.938650 8.128318 6.941865 5.812078 6.003307 24 H 5.925418 6.340910 2.798434 2.954892 2.420065 25 H 5.071697 5.164954 3.496984 3.935655 2.811984 26 C 6.414985 6.620842 3.528218 4.794640 4.756290 27 C 6.238362 6.286499 3.832131 4.781772 4.283497 28 H 2.143038 1.082460 6.336958 7.266987 6.449649 29 H 3.865860 3.383574 4.364293 5.603886 4.710926 30 H 2.151392 3.389662 2.561507 3.358205 3.249806 31 H 7.161928 7.245028 4.538608 5.861413 5.840315 32 H 6.953307 7.331094 3.401680 4.419909 4.649104 33 H 6.085633 5.897789 4.480008 5.566703 4.899227 34 H 4.931599 4.990183 3.561116 5.260151 5.098019 35 H 5.442416 5.912135 2.786630 4.494445 4.858597 36 H 3.390403 2.149080 6.102487 7.231834 6.239533 37 H 1.082092 2.146167 4.987120 5.686752 5.237176 38 H 7.231196 7.264756 4.608648 5.279646 4.780202 39 O 6.711016 7.534263 2.892994 1.697908 2.278666 40 O 6.304652 7.414068 2.468153 1.728155 3.261089 41 C 7.775304 8.663353 3.599516 2.618873 3.617891 42 C 7.345057 8.338485 3.083428 2.583043 3.959847 43 H 8.458919 9.410369 4.471009 3.176506 4.174279 44 H 8.412212 9.187805 4.155786 3.484658 4.264994 45 H 8.226572 9.277700 4.067296 3.537067 4.975594 46 H 7.189115 8.082971 2.833510 2.990315 4.198459 11 12 13 14 15 11 C 0.000000 12 C 2.711521 0.000000 13 C 5.946979 5.093514 0.000000 14 C 6.902858 6.342924 1.401153 0.000000 15 C 6.507571 5.352930 1.397085 2.386105 0.000000 16 C 8.139405 7.525186 2.434959 1.388828 2.763363 17 C 7.804468 6.709685 2.437802 2.770657 1.390621 18 C 8.542024 7.687157 2.820158 2.408169 2.403723 19 H 6.831888 6.524887 2.141417 1.081828 3.367129 20 H 6.110036 4.684413 2.143626 3.372887 1.085304 21 H 8.930913 8.469193 3.412288 2.146606 3.847048 22 H 8.376964 7.139415 3.414110 3.854126 2.149692 23 H 9.574662 8.721544 3.903576 3.391111 3.388149 24 H 3.322901 1.093188 4.663889 5.850785 5.069895 25 H 3.557119 1.088384 5.252297 6.596787 5.226807 26 C 1.535593 2.466685 6.576671 7.570930 7.178075 27 C 2.455483 1.537362 6.496410 7.669455 6.853376 28 H 6.485159 6.577711 7.190284 8.172325 6.537054 29 H 3.262929 3.083731 6.643831 7.901889 6.505126 30 H 4.209036 4.382730 3.360584 4.253636 3.393217 31 H 2.178986 3.439294 7.641153 8.601326 8.250824 32 H 2.165023 2.766741 6.287495 7.170284 7.055162 33 H 2.757504 2.172749 7.152657 8.378087 7.358972 34 H 1.092288 3.247101 6.665881 7.664209 7.071759 35 H 1.088987 3.602772 5.967991 6.737320 6.694088 36 H 5.407368 5.361706 7.747904 8.944548 7.263949 37 H 6.030039 6.206507 5.230813 5.989538 4.702435 38 H 3.428961 2.174898 7.047523 8.206556 7.423384 39 O 4.792301 3.413966 3.262173 4.096844 4.116338 40 O 4.839863 4.713069 2.638989 2.838342 3.977764 41 C 5.291755 4.428329 4.033263 4.469325 5.134034 42 C 4.836263 4.761245 3.895122 4.101365 5.186455 43 H 6.361937 5.367723 4.151592 4.353521 5.245115 44 H 5.308250 4.439011 5.056731 5.557955 6.088619 45 H 5.726960 5.837037 4.541903 4.427202 5.901315 46 H 3.999978 4.363256 4.544889 4.902143 5.761824 16 17 18 19 20 16 C 0.000000 17 C 2.399342 0.000000 18 C 1.389866 1.387664 0.000000 19 H 2.143250 3.852480 3.386901 0.000000 20 H 3.848556 2.140382 3.381821 4.267578 0.000000 21 H 1.083706 3.382142 2.146206 2.468510 4.932226 22 H 3.383486 1.083488 2.145945 4.935952 2.463183 23 H 2.150045 2.148075 1.083432 4.282627 4.277704 24 H 7.076192 6.445876 7.334973 5.965298 4.515391 25 H 7.657535 6.510515 7.624537 6.940538 4.389803 26 C 8.877827 8.544405 9.314260 7.443589 6.720549 27 C 8.910010 8.216060 9.155097 7.723268 6.209020 28 H 8.540396 6.976575 7.994060 8.834036 5.931013 29 H 8.853568 7.624445 8.734662 8.266121 5.698639 30 H 5.006593 4.291697 5.026950 4.705716 3.237914 31 H 9.913993 9.610418 10.372189 8.427660 7.784727 32 H 8.526082 8.430791 9.089830 6.924368 6.717396 33 H 9.559359 8.676132 9.695752 8.510500 6.622790 34 H 8.828444 8.314861 9.122805 7.673615 6.590112 35 H 7.982672 7.944784 8.525078 6.531968 6.463465 36 H 9.612456 8.059406 9.215066 9.491091 6.443699 37 H 6.269402 5.039877 5.838751 6.643333 4.433089 38 H 9.462849 8.791519 9.726674 8.227451 6.773611 39 O 5.368730 5.389870 5.917796 4.024122 4.062227 40 O 4.214811 5.059993 5.157678 2.321049 4.396579 41 C 5.770506 6.308049 6.578849 4.054079 5.279377 42 C 5.456574 6.320923 6.435671 3.461045 5.482042 43 H 5.526863 6.264175 6.384260 3.902272 5.525319 44 H 6.861388 7.306049 7.642438 5.129946 6.114780 45 H 5.688132 6.907513 6.818566 3.579019 6.331251 46 H 6.277847 6.976042 7.198220 4.313476 5.922407 21 22 23 24 25 21 H 0.000000 22 H 4.280031 0.000000 23 H 2.475295 2.475937 0.000000 24 H 7.984096 6.964047 8.386930 0.000000 25 H 8.663479 6.784002 8.608532 1.763857 0.000000 26 C 9.676473 9.121714 10.378705 2.894678 3.424498 27 C 9.809151 8.657838 10.200224 2.187868 2.223425 28 H 9.434869 6.759883 8.537979 7.388483 6.145537 29 H 9.833554 7.779132 9.639516 4.154321 2.830451 30 H 5.879206 4.762080 5.908271 4.707920 4.500566 31 H 10.688568 10.178262 11.433998 3.905595 4.302239 32 H 9.262082 9.101660 10.169530 2.769819 3.829949 33 H 10.493211 9.017325 10.710754 3.068087 2.456938 34 H 9.645938 8.790474 10.119434 4.075495 3.866294 35 H 8.676295 8.610415 9.548878 4.017111 4.502746 36 H 10.590010 7.946118 9.938486 6.360299 4.871745 37 H 7.090134 5.043907 6.400481 6.743326 6.002707 38 H 10.351475 9.232007 10.775172 2.431252 2.711472 39 O 6.131180 6.161720 6.971123 2.451860 3.936395 40 O 4.759538 6.050415 6.194612 4.123186 5.382695 41 C 6.333640 7.187762 7.606818 3.463892 5.128249 42 C 5.916732 7.289080 7.464572 4.034590 5.587901 43 H 5.985454 7.162965 7.347746 4.361846 5.959745 44 H 7.421839 8.141338 8.673043 3.454507 5.208410 45 H 5.956907 7.927628 7.787407 5.097894 6.677497 46 H 6.778908 7.900362 8.246940 3.787781 5.316920 26 27 28 29 30 26 C 0.000000 27 C 1.531160 0.000000 28 H 7.659630 7.303252 0.000000 29 H 3.870358 3.247376 4.274463 0.000000 30 H 5.432276 5.496500 4.283354 4.296157 0.000000 31 H 1.088886 2.188244 8.239915 4.352957 6.330575 32 H 1.092990 2.160206 8.396213 4.788560 5.667031 33 H 2.156669 1.092836 6.848043 2.600841 5.723447 34 H 2.176627 2.824828 5.957921 2.712432 4.447965 35 H 2.224077 3.430237 6.921114 4.189532 4.282100 36 H 6.265797 5.701397 2.472406 2.461190 4.951238 37 H 7.338846 7.226782 2.470995 4.947944 2.474705 38 H 2.186451 1.089061 8.266654 4.170552 6.436532 39 O 4.634074 4.488390 8.556117 6.193722 4.924943 40 O 5.257698 5.687542 8.393616 6.799373 4.179735 41 C 5.018004 5.199404 9.700364 7.248969 5.837510 42 C 4.892959 5.452650 9.366611 7.195677 5.280733 43 H 6.106994 6.217767 10.417223 8.189993 6.489248 44 H 4.731509 4.925457 10.248310 7.391768 6.565510 45 H 5.774720 6.447508 10.287570 8.236685 6.115996 46 H 4.016578 4.799891 9.133713 6.673418 5.222358 31 32 33 34 35 31 H 0.000000 32 H 1.762158 0.000000 33 H 2.471784 3.055973 0.000000 34 H 2.453015 3.064815 2.687885 0.000000 35 H 2.685928 2.474461 3.817339 1.770200 0.000000 36 H 6.674750 7.180247 4.986273 4.691154 6.126444 37 H 8.107506 7.800578 7.132386 5.869144 6.195755 38 H 2.602641 2.476853 1.759873 3.845787 4.310665 39 O 5.650913 4.023760 5.448960 5.760882 5.001566 40 O 6.209314 4.645627 6.563112 5.807089 4.551730 41 C 5.914943 4.162572 6.245384 6.351728 5.273588 42 C 5.743852 4.054134 6.443205 5.901020 4.524880 43 H 7.000740 5.247150 7.256814 7.414484 6.321132 44 H 5.513522 3.780385 6.011746 6.370859 5.346628 45 H 6.536193 4.872080 7.448384 6.787622 5.280432 46 H 4.784297 3.152031 5.771735 5.075718 3.613237 36 37 38 39 40 36 H 0.000000 37 H 4.284701 0.000000 38 H 6.581795 8.211260 0.000000 39 O 8.135879 7.230418 4.636684 0.000000 40 O 8.478005 6.581839 6.156596 2.421705 0.000000 41 C 9.289296 8.249398 5.247920 1.412756 2.321820 42 C 9.144282 7.742772 5.736850 2.342514 1.397243 43 H 10.143381 8.842512 6.208790 2.059918 2.769211 44 H 9.589835 8.981383 4.784478 2.059457 3.265540 45 H 10.159228 8.545786 6.686312 3.283518 2.055651 46 H 8.726019 7.686348 5.131937 2.794496 2.064193 41 42 43 44 45 41 C 0.000000 42 C 1.526356 0.000000 43 H 1.095793 2.167609 0.000000 44 H 1.093024 2.192292 1.776434 0.000000 45 H 2.186939 1.093257 2.413775 2.715652 0.000000 46 H 2.167259 1.100862 3.053941 2.412313 1.775041 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2840152 0.1956455 0.1283407 Leave Link 202 at Tue Mar 13 23:15:09 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2343.8471697399 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036358122 Hartrees. Nuclear repulsion after empirical dispersion term = 2343.8435339277 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3700 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 254 GePol: Fraction of low-weight points (<1% of avg) = 6.86% GePol: Cavity surface area = 400.230 Ang**2 GePol: Cavity volume = 505.987 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084237504 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2343.8351101773 Hartrees. Leave Link 301 at Tue Mar 13 23:15:09 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= 61075 NPrTT= 188181 LenC2= 52363 LenP2D= 111888. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.77D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 23:15:12 2018, MaxMem= 3087007744 cpu: 40.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 23:15:13 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000010 0.000080 0.000079 Rot= 1.000000 0.000013 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= -1555.75296652268 Leave Link 401 at Tue Mar 13 23:15:23 2018, MaxMem= 3087007744 cpu: 120.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2363. Iteration 1 A*A^-1 deviation from orthogonality is 7.29D-15 for 2352 1887. Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 2363. Iteration 1 A^-1*A deviation from orthogonality is 4.96D-11 for 2448 2405. E= -1556.37453200804 DIIS: error= 2.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37453200804 IErMin= 1 ErrMin= 2.36D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-05 BMatP= 6.06D-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= 0.690 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=6.20D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1556.37461294073 Delta-E= -0.000080932687 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37461294073 IErMin= 2 ErrMin= 5.45D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 6.06D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=9.78D-05 DE=-8.09D-05 OVMax= 4.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.14D+00 E= -1556.37461760193 Delta-E= -0.000004661203 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37461760193 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.573D-01 0.962D+00 Coeff: -0.193D-01 0.573D-01 0.962D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=7.27D-05 DE=-4.66D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.89D-07 CP: 1.00D+00 1.17D+00 1.09D+00 E= -1556.37461778026 Delta-E= -0.000000178326 Rises=F Damp=F DIIS: error= 8.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37461778026 IErMin= 4 ErrMin= 8.72D-06 ErrMax= 8.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-02-0.114D+00 0.536D+00 0.574D+00 Coeff: 0.344D-02-0.114D+00 0.536D+00 0.574D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=4.72D-05 DE=-1.78D-07 OVMax= 6.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.17D+00 1.20D+00 6.24D-01 E= -1556.37461788108 Delta-E= -0.000000100825 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37461788108 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.424D-01 0.978D-01 0.181D+00 0.760D+00 Coeff: 0.263D-02-0.424D-01 0.978D-01 0.181D+00 0.760D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.25D-08 MaxDP=4.15D-06 DE=-1.01D-07 OVMax= 1.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.46D-08 CP: 1.00D+00 1.17D+00 1.22D+00 6.72D-01 9.70D-01 E= -1556.37461788438 Delta-E= -0.000000003304 Rises=F Damp=F DIIS: error= 4.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37461788438 IErMin= 6 ErrMin= 4.38D-07 ErrMax= 4.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.369D-02-0.175D-01 0.727D-02 0.257D+00 0.757D+00 Coeff: 0.583D-03-0.369D-02-0.175D-01 0.727D-02 0.257D+00 0.757D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.88D-06 DE=-3.30D-09 OVMax= 3.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.17D+00 1.22D+00 6.80D-01 1.03D+00 CP: 9.92D-01 E= -1556.37461788471 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37461788471 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-04 0.437D-02-0.219D-01-0.219D-01 0.125D-01 0.336D+00 Coeff-Com: 0.691D+00 Coeff: -0.998D-04 0.437D-02-0.219D-01-0.219D-01 0.125D-01 0.336D+00 Coeff: 0.691D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.23D-06 DE=-3.27D-10 OVMax= 1.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.38D-09 CP: 1.00D+00 1.17D+00 1.22D+00 6.78D-01 1.05D+00 CP: 1.07D+00 8.62D-01 E= -1556.37461788469 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37461788471 IErMin= 8 ErrMin= 3.27D-08 ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-04 0.222D-02-0.905D-02-0.102D-01-0.748D-02 0.110D+00 Coeff-Com: 0.312D+00 0.602D+00 Coeff: -0.775D-04 0.222D-02-0.905D-02-0.102D-01-0.748D-02 0.110D+00 Coeff: 0.312D+00 0.602D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=3.05D-07 DE= 2.64D-11 OVMax= 4.13D-07 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.37461788 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0037 KE= 1.550697398623D+03 PE=-8.345837659090D+03 EE= 2.894930532405D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.29 (included in total energy above) Leave Link 502 at Tue Mar 13 23:35:09 2018, MaxMem= 3087007744 cpu: 14144.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 23:35:09 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.47370718D+02 Leave Link 801 at Tue Mar 13 23:35:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 23:35:09 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 Tue Mar 13 23:35:10 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 23:35:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 23:35:10 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= 61075 NPrTT= 188181 LenC2= 52363 LenP2D= 111888. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 296 Leave Link 701 at Tue Mar 13 23:35:36 2018, MaxMem= 3087007744 cpu: 314.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 23:35:36 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 Tue Mar 13 23:41:26 2018, MaxMem= 3087007744 cpu: 4198.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.16179883D+00 1.48935934D+00 6.82789868D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003997 -0.000069403 0.000070167 2 6 -0.000089387 -0.000019013 -0.000028478 3 6 -0.000075456 0.000002491 0.000015394 4 6 -0.000119840 -0.000058791 -0.000159670 5 6 -0.000148177 0.000002228 -0.000037604 6 6 -0.000192516 -0.000057609 -0.000213522 7 6 -0.000180049 -0.000034022 -0.000168549 8 8 0.000020478 -0.000107693 0.000005936 9 14 0.000079048 -0.000071756 -0.000069330 10 1 0.000005271 -0.000002730 0.000000949 11 6 -0.000009582 0.000057457 0.000082660 12 6 0.000065311 -0.000056628 0.000066365 13 6 0.000044444 0.000028628 0.000042417 14 6 0.000053845 0.000101692 0.000082167 15 6 0.000051642 0.000070044 0.000051038 16 6 0.000115283 0.000127440 0.000173879 17 6 0.000105141 0.000096389 0.000142192 18 6 0.000106716 0.000203051 0.000178806 19 1 0.000005070 0.000006036 0.000006157 20 1 -0.000006322 0.000000484 0.000008321 21 1 0.000038125 0.000019168 0.000004684 22 1 0.000012496 0.000008683 0.000011872 23 1 0.000081638 -0.000025420 0.000015979 24 1 0.000007471 -0.000005430 0.000005102 25 1 0.000006973 -0.000006046 0.000003993 26 6 0.000031315 0.000034225 0.000149072 27 6 0.000061053 -0.000027120 0.000129505 28 1 -0.000017465 -0.000008839 -0.000019498 29 1 -0.000015176 0.000010595 0.000016358 30 1 -0.000007345 -0.000006066 -0.000019381 31 1 0.000001721 0.000006344 0.000016256 32 1 0.000003331 0.000002719 0.000014284 33 1 0.000004609 -0.000002496 0.000009946 34 1 -0.000003349 0.000005700 0.000004731 35 1 -0.000002076 0.000008340 0.000007313 36 1 -0.000014900 0.000001732 0.000001681 37 1 -0.000008245 -0.000014408 -0.000033085 38 1 0.000007839 -0.000004205 0.000014932 39 8 0.000016253 0.000007713 -0.000115610 40 8 0.000005793 -0.000105832 -0.000118133 41 6 -0.000013122 -0.000015779 -0.000149324 42 6 -0.000018726 -0.000084435 -0.000141331 43 1 -0.000000175 0.000002182 -0.000013567 44 1 0.000000210 -0.000002200 -0.000015997 45 1 -0.000002294 -0.000006379 -0.000016500 46 1 -0.000002876 -0.000011040 -0.000012578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213522 RMS 0.000069161 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 23:41:27 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 67 Step number 1 out of a maximum of 500 Point Number: 67 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757244 -0.046638 0.343193 2 6 1.687135 1.739439 0.399929 3 6 2.802438 2.489349 0.026788 4 6 0.532333 2.371451 0.849332 5 6 2.761621 3.870708 0.111138 6 6 0.499116 3.757057 0.933327 7 6 1.610657 4.502788 0.568697 8 8 0.402662 -0.642486 0.755953 9 14 -0.922900 -1.164663 -0.367408 10 1 -0.300854 -0.233444 -1.418631 11 6 3.067870 -0.681471 1.417554 12 6 2.438171 -0.669046 -1.219807 13 6 -2.568787 -0.193751 -0.414600 14 6 -3.733778 -0.612165 0.241872 15 6 -2.660811 0.959981 -1.197085 16 6 -4.929948 0.081630 0.112760 17 6 -3.849991 1.669247 -1.325992 18 6 -4.991616 1.226204 -0.673292 19 1 -3.691347 -1.501599 0.856249 20 1 -1.779177 1.305875 -1.727144 21 1 -5.818224 -0.270311 0.624152 22 1 -3.888004 2.560672 -1.940697 23 1 -5.924392 1.767503 -0.776963 24 1 1.772520 -1.475897 -1.537549 25 1 2.431768 0.094864 -1.995036 26 6 3.741818 -1.765679 0.564131 27 6 3.833634 -1.202204 -0.856614 28 1 1.581707 5.582688 0.637226 29 1 3.701992 1.999600 -0.330716 30 1 -0.332367 1.782613 1.130048 31 1 4.719053 -2.029507 0.965477 32 1 3.127471 -2.669672 0.562668 33 1 4.566026 -0.391414 -0.879232 34 1 3.766411 0.130030 1.633423 35 1 2.648524 -1.035646 2.358087 36 1 3.625126 4.454870 -0.178406 37 1 -0.397287 4.251694 1.283638 38 1 4.155763 -1.955253 -1.574392 39 8 -0.439615 -2.504344 -1.291843 40 8 -1.486465 -2.226471 0.874155 41 6 -0.693118 -3.754163 -0.683923 42 6 -0.840618 -3.463683 0.807261 43 1 -1.620146 -4.179625 -1.084377 44 1 0.126455 -4.444925 -0.898049 45 1 -1.424591 -4.232038 1.320893 46 1 0.150827 -3.415086 1.283256 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 17.94966 # 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 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 13 23:41:27 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 1.757246 -0.048036 0.344457 2 6 0 1.683450 1.737958 0.398044 3 6 0 2.798772 2.489221 0.027662 4 6 0 0.525676 2.368662 0.841670 5 6 0 2.754985 3.870671 0.108963 6 6 0 0.489482 3.754382 0.922621 7 6 0 1.601008 4.501490 0.560713 8 8 0 0.403460 -0.646495 0.756236 9 14 0 -0.921341 -1.165933 -0.368802 10 1 0 -0.298104 -0.233449 -1.418404 11 6 0 3.067395 -0.678642 1.421760 12 6 0 2.441423 -0.671854 -1.216567 13 6 0 -2.565524 -0.191828 -0.412496 14 6 0 -3.729915 -0.607995 0.246448 15 6 0 -2.656713 0.962716 -1.193906 16 6 0 -4.924624 0.088643 0.120657 17 6 0 -3.844472 1.674718 -1.319625 18 6 0 -4.985442 1.233819 -0.664550 19 1 0 -3.688163 -1.498066 0.859935 20 1 0 -1.775544 1.307029 -1.725690 21 1 0 -5.812412 -0.261696 0.633788 22 1 0 -3.881860 2.566526 -1.933790 23 1 0 -5.917072 1.776764 -0.766285 24 1 0 1.776768 -1.479385 -1.534689 25 1 0 2.435923 0.091227 -1.992624 26 6 0 3.743353 -1.764127 0.571542 27 6 0 3.836671 -1.203537 -0.850281 28 1 0 1.569696 5.581482 0.626825 29 1 0 3.700662 2.000439 -0.325312 30 1 0 -0.339074 1.778788 1.120131 31 1 0 4.720253 -2.026325 0.974788 32 1 0 3.129709 -2.668601 0.571200 33 1 0 4.568590 -0.392342 -0.873542 34 1 0 3.764844 0.134120 1.636429 35 1 0 2.647438 -1.031033 2.362695 36 1 0 3.618508 4.455880 -0.178430 37 1 0 -0.409291 4.248040 1.268322 38 1 0 4.160288 -1.957870 -1.566051 39 8 0 -0.439081 -2.503958 -1.296291 40 8 0 -1.486253 -2.230364 0.869907 41 6 0 -0.693732 -3.755057 -0.691476 42 6 0 -0.841518 -3.467996 0.800335 43 1 0 -1.620930 -4.178859 -1.093295 44 1 0 0.125408 -4.445919 -0.906971 45 1 0 -1.426365 -4.237029 1.311958 46 1 0 0.149808 -3.421406 1.276778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788321 0.000000 3 C 2.760943 1.394820 0.000000 4 C 2.757610 1.391054 2.417459 0.000000 5 C 4.050580 2.404209 1.384533 2.786164 0.000000 6 C 4.049677 2.401397 2.781080 1.388554 2.409994 7 C 4.557341 2.769542 2.401668 2.405042 1.390566 8 O 1.536376 2.729889 4.012612 3.018842 5.133558 9 Si 2.988857 3.975623 5.230352 4.006553 6.253880 10 H 2.714134 3.333540 4.369746 3.543661 5.338352 11 C 1.809624 2.967028 3.471458 4.010350 4.745238 12 C 1.814950 2.998114 3.415875 4.141396 4.742350 13 C 4.390899 4.736542 6.013105 4.205302 6.714435 14 C 5.516530 5.901779 7.229410 5.227316 7.882340 15 C 4.782386 4.687464 5.795237 4.030863 6.280139 16 C 6.687014 6.816438 8.088404 5.951817 8.560390 17 C 6.092314 5.788981 6.827246 4.924525 7.100416 18 C 6.937225 6.771808 7.915124 5.824860 8.213740 19 H 5.658692 6.288038 7.659730 5.719123 8.420301 20 H 4.313040 4.081738 5.039463 3.607494 5.519412 21 H 7.578198 7.761581 9.060211 6.865374 9.526395 22 H 6.620110 6.090702 6.963054 5.212361 7.065504 23 H 7.966103 7.689285 8.780882 6.666699 8.964100 24 H 2.362273 3.754393 4.385803 4.692524 5.681690 25 H 2.437610 2.998872 3.156515 4.107185 4.336204 26 C 2.634607 4.066682 4.390786 5.244650 5.739494 27 C 2.662065 3.853190 3.935032 5.156161 5.276152 28 H 5.639714 3.852007 3.381081 3.385018 2.144754 29 H 2.902018 2.159001 1.084852 3.402641 2.140248 30 H 2.886783 2.147948 3.397688 1.083183 3.869320 31 H 3.618060 4.870794 4.997928 6.076850 6.275865 32 H 2.966889 4.641057 5.196930 5.676985 6.566289 33 H 3.083135 3.805147 3.499689 5.187508 4.735795 34 H 2.394331 2.904840 3.011300 4.014602 4.161103 35 H 2.414956 3.529368 4.226993 4.286411 5.396070 36 H 4.901323 3.385834 2.140605 3.868163 1.082005 37 H 4.899354 3.381931 3.863205 2.142021 3.391042 38 H 3.615539 4.863286 4.916326 6.142182 6.225146 39 O 3.680688 5.036840 6.096587 5.407778 7.267234 40 O 3.944482 5.100711 6.430031 5.019930 7.469254 41 C 4.563163 6.083688 7.190671 6.429419 8.407501 42 C 4.319436 5.799936 7.024042 5.994790 8.201760 43 H 5.526564 6.939146 8.077970 7.156958 9.240617 44 H 4.854929 6.509293 7.491099 7.046735 8.781370 45 H 5.349683 6.797548 8.046343 6.904114 9.201396 46 H 3.851325 5.453739 6.596424 5.818546 7.831036 6 7 8 9 10 6 C 0.000000 7 C 1.387313 0.000000 8 O 4.404861 5.289055 0.000000 9 Si 5.278986 6.272634 1.814008 0.000000 10 H 4.690788 5.472036 2.322038 1.536104 0.000000 11 C 5.152328 5.452106 2.745998 4.399271 4.426208 12 C 5.289401 5.534303 2.836527 3.502999 2.781716 13 C 5.166060 6.350934 3.222969 1.911577 2.480882 14 C 6.106624 7.390828 4.164872 2.928808 3.832668 15 C 4.708676 5.807737 3.969544 2.867657 2.654100 16 C 6.587361 7.889914 5.415983 4.223720 4.886424 17 C 5.304321 6.417130 5.267082 4.185458 4.028347 18 C 6.232747 7.453876 5.881708 4.728974 4.969135 19 H 6.711547 8.003721 4.180587 3.045556 4.275814 20 H 4.258337 5.180090 3.837223 2.947262 2.156462 21 H 7.478380 8.812042 6.228975 5.073993 5.883866 22 H 5.355251 6.326806 5.993640 5.014490 4.576985 23 H 6.914283 8.105960 6.938255 5.811608 6.003250 24 H 5.923496 6.339753 2.797860 2.955899 2.423010 25 H 5.070108 5.164013 3.497338 3.935540 2.812481 26 C 6.415986 6.621760 3.526768 4.795983 4.757755 27 C 6.239217 6.287800 3.831205 4.782460 4.284881 28 H 2.143047 1.082467 6.337551 7.261140 6.440890 29 H 3.865919 3.383614 4.364350 5.602742 4.709059 30 H 2.151391 3.389686 2.562377 3.350723 3.239589 31 H 7.163709 7.246621 4.537223 5.862857 5.841719 32 H 6.953345 7.331251 3.399350 4.421835 4.651708 33 H 6.087745 5.900273 4.479852 5.567096 4.899677 34 H 4.933945 4.991319 3.561320 5.260363 5.096534 35 H 5.443417 5.911934 2.786398 4.496161 4.858916 36 H 3.390459 2.149120 6.102816 7.228503 6.234356 37 H 1.082127 2.146218 4.987912 5.679214 5.226337 38 H 7.231745 7.266111 4.607220 5.280485 4.782540 39 O 6.704672 7.529059 2.893599 1.697976 2.278157 40 O 6.302657 7.412465 2.468315 1.728160 3.261247 41 C 7.771549 8.660507 3.600397 2.619062 3.617550 42 C 7.345016 8.338828 3.084280 2.583166 3.959848 43 H 8.453051 9.405589 4.471747 3.176797 4.173946 44 H 8.409809 9.186273 4.156824 3.484769 4.264484 45 H 8.227071 9.278527 4.068049 3.537179 4.975590 46 H 7.192547 8.086471 2.834684 2.990393 4.198535 11 12 13 14 15 11 C 0.000000 12 C 2.711579 0.000000 13 C 5.944011 5.093768 0.000000 14 C 6.898535 6.342705 1.401146 0.000000 15 C 6.503936 5.353814 1.397100 2.386109 0.000000 16 C 8.133509 7.524970 2.434804 1.388689 2.763241 17 C 7.799192 6.710402 2.437742 2.770647 1.390512 18 C 8.535712 7.687303 2.819930 2.408016 2.403475 19 H 6.828226 6.524286 2.141415 1.081821 3.367135 20 H 6.107651 4.685936 2.143623 3.372864 1.085267 21 H 8.924445 8.468638 3.412019 2.146333 3.846828 22 H 8.371558 7.140408 3.414029 3.854103 2.149563 23 H 9.567508 8.721406 3.902998 3.390628 3.387547 24 H 3.323778 1.093194 4.666114 5.852806 5.073041 25 H 3.556610 1.088388 5.252751 6.596963 5.228038 26 C 1.535600 2.466864 6.575894 7.569152 7.177278 27 C 2.455498 1.537391 6.496408 7.668815 6.853814 28 H 6.485691 6.577402 7.177140 8.157217 6.520015 29 H 3.260486 3.085640 6.639181 7.895842 6.499811 30 H 4.211173 4.381435 3.345050 4.237672 3.375233 31 H 2.178984 3.439432 7.640189 8.599273 8.249681 32 H 2.165011 2.767101 6.287904 7.169798 7.055830 33 H 2.757529 2.172702 7.151808 8.376519 7.358249 34 H 1.092291 3.246633 6.661674 7.658603 7.066383 35 H 1.088991 3.603133 5.964975 6.732615 6.690177 36 H 5.406260 5.362548 7.739394 8.934353 7.253398 37 H 6.031839 6.205369 5.214107 5.970916 4.680473 38 H 3.428973 2.174966 7.048840 8.207474 7.425619 39 O 4.797390 3.414712 3.263250 4.099307 4.116577 40 O 4.842324 4.712639 2.639130 2.838098 3.978072 41 C 5.298695 4.428437 4.034605 4.472372 5.134502 42 C 4.842135 4.760673 3.895694 4.102345 5.186823 43 H 6.368471 5.368146 4.153572 4.358188 5.245833 44 H 5.317015 4.438844 5.057955 5.560895 6.088995 45 H 5.733067 5.836411 4.542585 4.428492 5.901733 46 H 4.007005 4.362144 4.544980 4.901950 5.762062 16 17 18 19 20 16 C 0.000000 17 C 2.399328 0.000000 18 C 1.389847 1.387563 0.000000 19 H 2.143132 3.852463 3.386766 0.000000 20 H 3.848398 2.140220 3.381541 4.267567 0.000000 21 H 1.083609 3.382057 2.146188 2.468235 4.931971 22 H 3.383491 1.083475 2.145920 4.935922 2.462967 23 H 2.149737 2.147620 1.083085 4.282188 4.277074 24 H 7.078669 6.449260 7.337991 5.966578 4.518796 25 H 7.657912 6.511814 7.625350 6.940272 4.391570 26 C 8.875240 8.542672 9.311684 7.441867 6.720677 27 C 8.909139 8.216118 9.154501 7.722352 6.210173 28 H 8.520779 6.954472 7.971177 8.821532 5.915734 29 H 8.845870 7.617335 8.726465 8.260696 5.694797 30 H 4.988267 4.272125 5.007077 4.692747 3.222530 31 H 9.910918 9.608151 10.369016 8.425777 7.784550 32 H 8.525120 8.430826 9.089094 6.923648 6.718843 33 H 9.557243 8.674753 9.693689 8.508910 6.622844 34 H 8.820799 8.307429 9.114348 7.669048 6.586005 35 H 7.975998 7.938858 8.517900 6.528113 6.460975 36 H 9.599339 8.045697 9.200323 9.482358 6.434677 37 H 6.245474 5.011978 5.810566 6.628387 4.413649 38 H 9.464081 8.793896 9.728513 8.227698 6.776368 39 O 5.371166 5.390600 5.919415 4.027116 4.061298 40 O 4.214447 5.060129 5.157464 2.320510 4.397040 41 C 5.773564 6.309056 6.580911 4.058017 5.278696 42 C 5.457417 6.321350 6.436230 3.462306 5.482159 43 H 5.531695 6.265758 6.387554 3.908352 5.524382 44 H 6.864481 7.307012 7.644539 5.133724 6.113946 45 H 5.689328 6.908055 6.819368 3.580778 6.331336 46 H 6.277493 6.976106 7.197962 4.313121 5.922828 21 22 23 24 25 21 H 0.000000 22 H 4.279992 0.000000 23 H 2.475172 2.475658 0.000000 24 H 7.986283 6.967694 8.389764 0.000000 25 H 8.663580 6.785643 8.609150 1.763806 0.000000 26 C 9.673356 9.120039 10.375524 2.895642 3.424421 27 C 9.807871 8.658123 10.199253 2.188083 2.223389 28 H 9.414791 6.735441 8.512834 7.387210 6.144491 29 H 9.825258 7.771891 9.630436 4.156097 2.832770 30 H 5.861530 4.743237 5.888348 4.705375 4.498635 31 H 10.684907 10.175975 11.430114 3.906497 4.302060 32 H 9.260595 9.101848 10.168303 2.771182 3.830298 33 H 10.490677 9.016049 10.708204 3.068069 2.456513 34 H 9.637727 8.782662 10.109936 4.075762 3.864958 35 H 8.668913 8.604298 9.540706 4.018543 4.502556 36 H 10.576269 7.931359 9.922224 6.360725 4.872372 37 H 7.066404 5.013955 6.370439 6.740855 6.000675 38 H 10.352345 9.234801 10.776841 2.431275 2.711863 39 O 6.133973 6.161895 6.972365 2.452870 3.935164 40 O 4.758892 6.050603 6.194057 4.122300 5.382131 41 C 6.337253 7.188179 7.608543 3.463100 5.126561 42 C 5.917590 7.289347 7.464787 4.032659 5.586619 43 H 5.991285 7.163690 7.350729 4.361920 5.958229 44 H 7.425588 8.141679 8.674857 3.452730 5.206036 45 H 5.958237 7.927969 7.787891 5.095887 6.676177 46 H 6.778293 7.900470 8.246339 3.784546 5.315440 26 27 28 29 30 26 C 0.000000 27 C 1.531192 0.000000 28 H 7.660667 7.304623 0.000000 29 H 3.870159 3.249547 4.274512 0.000000 30 H 5.433176 5.496693 4.283367 4.296266 0.000000 31 H 1.088894 2.188280 8.241712 4.352546 6.332204 32 H 1.092993 2.160281 8.396464 4.788493 5.666838 33 H 2.156636 1.092833 6.850623 2.603701 5.724832 34 H 2.176646 2.824573 5.959172 2.708449 4.451251 35 H 2.224114 3.430342 6.920992 4.186226 4.284660 36 H 6.266301 5.703331 2.472457 2.461202 4.951316 37 H 7.340034 7.227473 2.471027 4.948039 2.474690 38 H 2.186475 1.089070 8.268114 4.173596 6.436028 39 O 4.639925 4.491333 8.550316 6.194342 4.918436 40 O 5.258819 5.687437 8.391832 6.799436 4.177551 41 C 5.024613 5.201925 9.697009 7.250552 5.833622 42 C 4.896587 5.453234 9.366809 7.197379 5.280480 43 H 6.113767 6.220692 10.411685 8.191024 6.483516 44 H 4.739993 4.928461 10.246329 7.394342 6.562916 45 H 5.778360 6.448015 10.288292 8.238512 6.116294 46 H 4.019639 4.799613 9.137314 6.676201 5.225472 31 32 33 34 35 31 H 0.000000 32 H 1.762168 0.000000 33 H 2.471684 3.055980 0.000000 34 H 2.453181 3.064858 2.687587 0.000000 35 H 2.685788 2.474605 3.817326 1.770209 0.000000 36 H 6.675532 7.180467 4.989097 4.689642 6.124255 37 H 8.109626 7.800668 7.134425 5.872243 6.197568 38 H 2.602712 2.476908 1.759875 3.845605 4.310776 39 O 5.657266 4.031239 5.451092 5.764832 5.008421 40 O 6.210745 4.646330 6.563464 5.809678 4.555680 41 C 5.922515 4.170544 6.247642 6.357966 5.283151 42 C 5.748231 4.057361 6.444438 5.907018 4.533495 43 H 7.008636 5.255473 7.259213 7.420226 6.330217 44 H 5.523409 3.790734 6.014521 6.378960 5.358432 45 H 6.540781 4.875090 7.449666 6.794179 5.289455 46 H 4.788154 3.153469 5.772758 5.083266 3.623708 36 37 38 39 40 36 H 0.000000 37 H 4.284793 0.000000 38 H 6.584468 8.211458 0.000000 39 O 8.133449 7.222714 4.639523 0.000000 40 O 8.477231 6.579384 6.155613 2.421536 0.000000 41 C 9.288601 8.244469 5.249407 1.412762 2.321787 42 C 9.145361 7.742289 5.735707 2.342470 1.397232 43 H 10.141371 8.835040 6.211182 2.059920 2.769284 44 H 9.590336 8.977901 4.785920 2.059473 3.265491 45 H 10.160643 8.545919 6.684923 3.283478 2.055651 46 H 8.729326 7.689802 5.129090 2.794491 2.064176 41 42 43 44 45 41 C 0.000000 42 C 1.526350 0.000000 43 H 1.095794 2.167636 0.000000 44 H 1.093032 2.192299 1.776439 0.000000 45 H 2.186960 1.093259 2.413811 2.715747 0.000000 46 H 2.167234 1.100861 3.053931 2.412256 1.775049 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2837897 0.1961014 0.1284479 Leave Link 202 at Tue Mar 13 23:41:28 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2344.2660899585 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036383058 Hartrees. Nuclear repulsion after empirical dispersion term = 2344.2624516527 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3699 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 = 247 GePol: Fraction of low-weight points (<1% of avg) = 6.68% GePol: Cavity surface area = 400.044 Ang**2 GePol: Cavity volume = 505.876 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084203738 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2344.2540312789 Hartrees. Leave Link 301 at Tue Mar 13 23:41:28 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= 61075 NPrTT= 188181 LenC2= 52369 LenP2D= 111904. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.76D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 23:41:31 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 23:41:32 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000009 0.000068 0.000062 Rot= 1.000000 0.000018 0.000007 -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= -1555.75302720603 Leave Link 401 at Tue Mar 13 23:41:42 2018, MaxMem= 3087007744 cpu: 118.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2355. Iteration 1 A*A^-1 deviation from orthogonality is 9.21D-15 for 2554 1822. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2843. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-09 for 2561 2534. Iteration 2 A*A^-1 deviation from unit magnitude is 9.77D-15 for 133. Iteration 2 A*A^-1 deviation from orthogonality is 1.03D-14 for 2377 386. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 646. Iteration 2 A^-1*A deviation from orthogonality is 9.59D-16 for 1811 1749. E= -1556.37460095682 DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37460095682 IErMin= 1 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-05 BMatP= 5.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=5.62D-04 OVMax= 1.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 E= -1556.37467776034 Delta-E= -0.000076803518 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37467776034 IErMin= 2 ErrMin= 5.04D-05 ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 5.86D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=1.01D-04 DE=-7.68D-05 OVMax= 4.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.13D+00 E= -1556.37468210243 Delta-E= -0.000004342093 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37468210243 IErMin= 3 ErrMin= 9.96D-06 ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.731D-01 0.947D+00 Coeff: -0.205D-01 0.731D-01 0.947D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=9.34D-05 DE=-4.34D-06 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.10D-07 CP: 1.00D+00 1.16D+00 1.07D+00 E= -1556.37468227250 Delta-E= -0.000000170074 Rises=F Damp=F DIIS: error= 7.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37468227250 IErMin= 4 ErrMin= 7.23D-06 ErrMax= 7.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.112D+00 0.528D+00 0.581D+00 Coeff: 0.316D-02-0.112D+00 0.528D+00 0.581D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=6.12D-05 DE=-1.70D-07 OVMax= 4.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.16D+00 1.19D+00 6.14D-01 E= -1556.37468236592 Delta-E= -0.000000093418 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37468236592 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.435D-01 0.103D+00 0.188D+00 0.750D+00 Coeff: 0.258D-02-0.435D-01 0.103D+00 0.188D+00 0.750D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=4.14D-06 DE=-9.34D-08 OVMax= 1.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.76D-08 CP: 1.00D+00 1.16D+00 1.21D+00 6.64D-01 9.45D-01 E= -1556.37468236905 Delta-E= -0.000000003125 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37468236905 IErMin= 6 ErrMin= 4.73D-07 ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.408D-02-0.166D-01 0.752D-02 0.258D+00 0.754D+00 Coeff: 0.598D-03-0.408D-02-0.166D-01 0.752D-02 0.258D+00 0.754D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.69D-06 DE=-3.12D-09 OVMax= 4.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.16D+00 1.21D+00 6.73D-01 1.01D+00 CP: 9.96D-01 E= -1556.37468236930 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37468236930 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 3.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-04 0.430D-02-0.216D-01-0.222D-01 0.116D-01 0.316D+00 Coeff-Com: 0.711D+00 Coeff: -0.912D-04 0.430D-02-0.216D-01-0.222D-01 0.116D-01 0.316D+00 Coeff: 0.711D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.13D-06 DE=-2.53D-10 OVMax= 1.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.14D-09 CP: 1.00D+00 1.16D+00 1.21D+00 6.70D-01 1.03D+00 CP: 1.07D+00 8.93D-01 E= -1556.37468236938 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 4.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37468236938 IErMin= 8 ErrMin= 4.18D-08 ErrMax= 4.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 4.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-04 0.224D-02-0.908D-02-0.105D-01-0.807D-02 0.103D+00 Coeff-Com: 0.326D+00 0.597D+00 Coeff: -0.755D-04 0.224D-02-0.908D-02-0.105D-01-0.807D-02 0.103D+00 Coeff: 0.326D+00 0.597D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=2.87D-07 DE=-8.00D-11 OVMax= 5.01D-07 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.37468237 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550698530627D+03 PE=-8.346676537258D+03 EE= 2.895349292983D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.28 (included in total energy above) Leave Link 502 at Wed Mar 14 00:01:41 2018, MaxMem= 3087007744 cpu: 14299.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 00:01:41 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44884867D+02 Leave Link 801 at Wed Mar 14 00:01:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 00:01:41 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 Mar 14 00:01:42 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 00:01:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 00:01:42 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= 61075 NPrTT= 188181 LenC2= 52369 LenP2D= 111904. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Wed Mar 14 00:02:09 2018, MaxMem= 3087007744 cpu: 313.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 00:02:09 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 Wed Mar 14 00:07:59 2018, MaxMem= 3087007744 cpu: 4197.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.15784695D+00 1.48982153D+00 6.84594402D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000653 -0.000072730 0.000072977 2 6 -0.000098597 -0.000010316 -0.000025130 3 6 -0.000074602 0.000000695 0.000018650 4 6 -0.000110941 -0.000067695 -0.000165218 5 6 -0.000161993 0.000010220 -0.000031249 6 6 -0.000199762 -0.000053360 -0.000216179 7 6 -0.000172000 -0.000041503 -0.000173416 8 8 0.000033899 -0.000107573 0.000009466 9 14 0.000060154 -0.000057243 -0.000059052 10 1 0.000001968 0.000001054 0.000003920 11 6 -0.000009624 0.000053246 0.000080332 12 6 0.000069348 -0.000055667 0.000069388 13 6 0.000089507 0.000021839 0.000039643 14 6 0.000140454 0.000043855 0.000088136 15 6 0.000136309 0.000010315 0.000062596 16 6 0.000091601 0.000166448 0.000146023 17 6 0.000105451 0.000127771 0.000112801 18 6 0.000178157 0.000093445 0.000181071 19 1 0.000009990 -0.000000435 0.000007983 20 1 0.000022824 0.000000205 -0.000003502 21 1 -0.000025844 0.000015249 0.000032625 22 1 0.000001701 0.000016369 0.000009185 23 1 -0.000122566 0.000106966 0.000025913 24 1 0.000007623 -0.000005196 0.000005429 25 1 0.000006803 -0.000007753 0.000007205 26 6 0.000033098 0.000035919 0.000149158 27 6 0.000058484 -0.000030450 0.000128583 28 1 -0.000014336 -0.000013504 -0.000019684 29 1 -0.000028717 0.000016946 0.000020370 30 1 -0.000000003 -0.000005572 -0.000021515 31 1 -0.000004156 0.000008222 0.000011280 32 1 0.000003556 0.000002829 0.000013659 33 1 0.000003803 -0.000002332 0.000008819 34 1 -0.000003105 0.000004959 0.000003485 35 1 0.000000404 0.000008401 0.000001414 36 1 -0.000020087 0.000001056 0.000003712 37 1 0.000012174 -0.000024154 -0.000038038 38 1 0.000003749 0.000000852 0.000018088 39 8 0.000012875 0.000005560 -0.000111933 40 8 0.000002034 -0.000095154 -0.000117484 41 6 -0.000013385 -0.000010465 -0.000149636 42 6 -0.000019864 -0.000084966 -0.000143517 43 1 0.000001500 0.000005341 -0.000012200 44 1 -0.000003578 0.000001258 -0.000013915 45 1 -0.000000988 -0.000002267 -0.000017533 46 1 -0.000003971 -0.000010688 -0.000012711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216179 RMS 0.000071088 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 00:07:59 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 Pt 68 Step number 1 out of a maximum of 500 Point Number: 68 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757246 -0.048036 0.344457 2 6 1.683450 1.737958 0.398044 3 6 2.798772 2.489221 0.027662 4 6 0.525676 2.368662 0.841670 5 6 2.754985 3.870671 0.108963 6 6 0.489482 3.754382 0.922621 7 6 1.601008 4.501490 0.560713 8 8 0.403460 -0.646495 0.756236 9 14 -0.921341 -1.165933 -0.368802 10 1 -0.298104 -0.233449 -1.418404 11 6 3.067395 -0.678642 1.421760 12 6 2.441423 -0.671854 -1.216567 13 6 -2.565524 -0.191828 -0.412496 14 6 -3.729915 -0.607995 0.246448 15 6 -2.656713 0.962716 -1.193906 16 6 -4.924624 0.088643 0.120657 17 6 -3.844472 1.674718 -1.319625 18 6 -4.985442 1.233819 -0.664550 19 1 -3.688163 -1.498066 0.859935 20 1 -1.775544 1.307029 -1.725690 21 1 -5.812412 -0.261696 0.633788 22 1 -3.881860 2.566526 -1.933790 23 1 -5.917072 1.776764 -0.766285 24 1 1.776768 -1.479385 -1.534689 25 1 2.435923 0.091227 -1.992624 26 6 3.743353 -1.764127 0.571542 27 6 3.836671 -1.203537 -0.850281 28 1 1.569696 5.581482 0.626825 29 1 3.700662 2.000439 -0.325312 30 1 -0.339074 1.778788 1.120131 31 1 4.720253 -2.026325 0.974788 32 1 3.129709 -2.668601 0.571200 33 1 4.568590 -0.392342 -0.873542 34 1 3.764844 0.134120 1.636429 35 1 2.647438 -1.031033 2.362695 36 1 3.618508 4.455880 -0.178430 37 1 -0.409291 4.248040 1.268322 38 1 4.160288 -1.957870 -1.566051 39 8 -0.439081 -2.503958 -1.296291 40 8 -1.486253 -2.230364 0.869907 41 6 -0.693732 -3.755057 -0.691476 42 6 -0.841518 -3.467996 0.800335 43 1 -1.620930 -4.178859 -1.093295 44 1 0.125408 -4.445919 -0.906971 45 1 -1.426365 -4.237029 1.311958 46 1 0.149808 -3.421406 1.276778 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 18.21874 # 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 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 14 00:07:59 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 1.757333 -0.049433 0.345862 2 6 0 1.679769 1.736471 0.396242 3 6 0 2.794976 2.489178 0.028515 4 6 0 0.519111 2.365763 0.834151 5 6 0 2.748191 3.870693 0.106758 6 6 0 0.479912 3.751571 0.912054 7 6 0 1.591314 4.500138 0.552806 8 8 0 0.404445 -0.650606 0.756765 9 14 0 -0.919736 -1.167193 -0.370188 10 1 0 -0.295098 -0.233109 -1.417699 11 6 0 3.067129 -0.675806 1.425892 12 6 0 2.444627 -0.674540 -1.213239 13 6 0 -2.562368 -0.190733 -0.411426 14 6 0 -3.726140 -0.604419 0.250243 15 6 0 -2.652652 0.964472 -1.191951 16 6 0 -4.919405 0.096064 0.128923 17 6 0 -3.838978 1.680050 -1.313523 18 6 0 -4.979371 1.242301 -0.654890 19 1 0 -3.685093 -1.495217 0.862746 20 1 0 -1.771920 1.306776 -1.725901 21 1 0 -5.806778 -0.251711 0.644941 22 1 0 -3.875743 2.572565 -1.926747 23 1 0 -5.909966 1.789347 -0.751849 24 1 0 1.780951 -1.482728 -1.531743 25 1 0 2.439959 0.087769 -1.990044 26 6 0 3.744940 -1.762531 0.578793 27 6 0 3.839643 -1.204775 -0.844052 28 1 0 1.557668 5.580187 0.616577 29 1 0 3.699089 2.001456 -0.320059 30 1 0 -0.345562 1.774780 1.110475 31 1 0 4.721521 -2.023139 0.983769 32 1 0 3.131963 -2.667460 0.579596 33 1 0 4.571114 -0.393201 -0.868021 34 1 0 3.763536 0.138194 1.639250 35 1 0 2.646715 -1.026451 2.367249 36 1 0 3.611632 4.457013 -0.178560 37 1 0 -0.421060 4.244146 1.253353 38 1 0 4.164590 -1.960337 -1.557883 39 8 0 -0.438337 -2.503541 -1.300566 40 8 0 -1.486095 -2.233948 0.865771 41 6 0 -0.694472 -3.755786 -0.698784 42 6 0 -0.842508 -3.472037 0.793606 43 1 0 -1.621960 -4.177661 -1.101937 44 1 0 0.124029 -4.446972 -0.915578 45 1 0 -1.428276 -4.241637 1.303283 46 1 0 0.148697 -3.427459 1.270479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788297 0.000000 3 C 2.760789 1.394804 0.000000 4 C 2.757680 1.391007 2.417405 0.000000 5 C 4.050476 2.404211 1.384520 2.786165 0.000000 6 C 4.049693 2.401322 2.780971 1.388549 2.409934 7 C 4.557301 2.769512 2.401593 2.405063 1.390513 8 O 1.536411 2.730305 4.012883 3.019540 5.133985 9 Si 2.988112 3.971915 5.227533 4.000312 6.249917 10 H 2.712261 3.327119 4.364738 3.533822 5.331676 11 C 1.809523 2.967158 3.470425 4.011695 4.744733 12 C 1.814918 2.998067 3.416695 4.140394 4.742751 13 C 4.387855 4.728865 6.006381 4.193167 6.705649 14 C 5.512317 5.892787 7.221112 5.213932 7.871733 15 C 4.779210 4.678484 5.787135 4.016066 6.269121 16 C 6.681846 6.805255 8.077671 5.935178 8.546365 17 C 6.087969 5.777806 6.816532 4.906694 7.085683 18 C 6.932046 6.759676 7.903304 5.806265 8.197790 19 H 5.654862 6.280380 7.652623 5.708180 8.411400 20 H 4.311280 4.074590 5.033149 3.595016 5.510328 21 H 7.572724 7.750039 9.048902 6.848638 9.511643 22 H 6.615979 6.079395 6.951871 5.194234 7.049595 23 H 7.960752 7.676262 8.767825 6.646855 8.946111 24 H 2.362264 3.753745 4.386193 4.690478 5.681492 25 H 2.437470 2.998411 3.157117 4.105484 4.336139 26 C 2.634300 4.067095 4.391157 5.245378 5.740168 27 C 2.662089 3.854128 3.936748 5.156650 5.277848 28 H 5.639661 3.851962 3.380989 3.385034 2.144674 29 H 2.901725 2.158925 1.084802 3.402526 2.140193 30 H 2.886963 2.147921 3.397644 1.083178 3.869316 31 H 3.617851 4.871561 4.998508 6.078248 6.276977 32 H 2.966193 4.640807 5.196937 5.676718 6.566452 33 H 3.083675 3.807064 3.502364 5.189220 4.738569 34 H 2.394349 2.905451 3.009933 4.017032 4.160650 35 H 2.414864 3.528965 4.225080 4.287681 5.394640 36 H 4.901173 3.385829 2.140603 3.868151 1.081992 37 H 4.899363 3.381797 3.863033 2.141955 3.390914 38 H 3.615340 4.864085 4.918402 6.142189 6.227208 39 O 3.681622 5.034206 6.094917 5.402208 7.263978 40 O 3.944900 5.099743 6.429345 5.017887 7.468060 41 C 4.565050 6.082843 7.190604 6.426199 8.406189 42 C 4.321327 5.800718 7.025151 5.994628 8.202473 43 H 5.527930 6.937068 8.076756 7.151855 9.237703 44 H 4.857701 6.509697 7.492359 7.044928 8.781512 45 H 5.351573 6.798562 8.047656 6.904357 9.202416 46 H 3.854048 5.456614 6.599383 5.821427 7.834197 6 7 8 9 10 6 C 0.000000 7 C 1.387309 0.000000 8 O 4.405561 5.289653 0.000000 9 Si 5.272324 6.267052 1.813930 0.000000 10 H 4.680391 5.463064 2.322059 1.536218 0.000000 11 C 5.153580 5.452587 2.745588 4.400280 4.425671 12 C 5.288424 5.533928 2.836166 3.503197 2.782582 13 C 5.152555 6.339329 3.221511 1.911390 2.480905 14 C 6.091265 7.377219 4.161782 2.928746 3.833008 15 C 4.691238 5.792786 3.968855 2.867453 2.653907 16 C 6.567241 7.871786 5.412493 4.224012 4.887188 17 C 5.281780 6.397199 5.265424 4.185528 4.028661 18 C 6.209309 7.432761 5.878889 4.729413 4.970022 19 H 6.699141 7.992548 4.177190 3.045476 4.276144 20 H 4.243415 5.167341 3.838169 2.946981 2.155744 21 H 7.457888 8.793198 6.225023 5.074620 5.885018 22 H 5.331095 6.304953 5.992502 5.014643 4.577330 23 H 6.888356 8.082062 6.935494 5.812847 6.005033 24 H 5.921379 6.338454 2.797225 2.956770 2.425806 25 H 5.068274 5.162877 3.497639 3.935279 2.812665 26 C 6.416914 6.622673 3.525189 4.797311 4.758888 27 C 6.239956 6.289056 3.830183 4.783059 4.285941 28 H 2.143059 1.082452 6.338167 7.255231 6.431596 29 H 3.865760 3.383493 4.364363 5.601464 4.706551 30 H 2.151390 3.389699 2.563224 3.343239 3.228905 31 H 7.165449 7.248246 4.535695 5.864267 5.842750 32 H 6.953262 7.331356 3.396828 4.423703 4.654030 33 H 6.089806 5.902773 4.479657 5.567436 4.899775 34 H 4.936344 4.992541 3.561528 5.260696 5.094636 35 H 5.444458 5.911790 2.786161 4.498104 4.858960 36 H 3.390391 2.149056 6.103167 7.225075 6.228582 37 H 1.082065 2.146146 4.988652 5.671609 5.214996 38 H 7.232104 7.267359 4.605615 5.281106 4.784537 39 O 6.698156 7.523696 2.894177 1.697991 2.277960 40 O 6.300298 7.410554 2.468399 1.728098 3.261298 41 C 7.767521 8.657458 3.601164 2.619071 3.617401 42 C 7.344613 8.338888 3.084918 2.583154 3.959821 43 H 8.446700 9.400399 4.472271 3.176711 4.173699 44 H 8.407318 9.184762 4.157855 3.484802 4.264322 45 H 8.227127 9.278997 4.068544 3.537135 4.975554 46 H 7.195599 8.089684 2.835528 2.990341 4.198467 11 12 13 14 15 11 C 0.000000 12 C 2.711554 0.000000 13 C 5.941572 5.093817 0.000000 14 C 6.894618 6.342324 1.401181 0.000000 15 C 6.500732 5.354351 1.397093 2.386151 0.000000 16 C 8.127893 7.524906 2.435129 1.388983 2.763514 17 C 7.794150 6.711024 2.437897 2.770720 1.390755 18 C 8.529651 7.687768 2.820419 2.408365 2.404005 19 H 6.825033 6.523550 2.141426 1.081835 3.367162 20 H 6.105803 4.686971 2.143639 3.372949 1.085341 21 H 8.918295 8.468607 3.412598 2.146915 3.847308 22 H 8.366336 7.141419 3.414231 3.854204 2.149847 23 H 9.560742 8.722549 3.904231 3.391666 3.388835 24 H 3.324603 1.093197 4.667846 5.854482 5.075538 25 H 3.555982 1.088376 5.252892 6.596877 5.228791 26 C 1.535570 2.466965 6.575197 7.567444 7.176438 27 C 2.455449 1.537373 6.496244 7.668049 6.853945 28 H 6.486209 6.576969 7.164845 8.142615 6.504030 29 H 3.258135 3.087458 6.634748 7.889857 6.494625 30 H 4.213232 4.379951 3.330713 4.222428 3.358635 31 H 2.178943 3.439449 7.639327 8.597314 8.248516 32 H 2.164973 2.767385 6.288219 7.169253 7.056279 33 H 2.757512 2.172619 7.150947 8.374936 7.357378 34 H 1.092291 3.246037 6.658117 7.653501 7.061580 35 H 1.088969 3.603412 5.962718 6.728530 6.686925 36 H 5.405236 5.363328 7.731367 8.924397 7.243346 37 H 6.033503 6.204007 5.198542 5.953013 4.660019 38 H 3.428900 2.174931 7.049669 8.208012 7.427194 39 O 4.802342 3.415312 3.263611 4.101380 4.116078 40 O 4.844935 4.712178 2.639000 2.837612 3.978060 41 C 5.305674 4.428621 4.034998 4.474682 5.134054 42 C 4.848089 4.760114 3.895764 4.102903 5.186682 43 H 6.374988 5.368554 4.154127 4.361655 5.245185 44 H 5.325976 4.439034 5.058307 5.563107 6.088519 45 H 5.739239 5.835791 4.542710 4.429270 5.901598 46 H 4.014100 4.361045 4.544785 4.901510 5.761959 16 17 18 19 20 16 C 0.000000 17 C 2.399372 0.000000 18 C 1.389898 1.387774 0.000000 19 H 2.143408 3.852551 3.387089 0.000000 20 H 3.848748 2.140589 3.382154 4.267609 0.000000 21 H 1.083814 3.382236 2.146214 2.468865 4.932531 22 H 3.383499 1.083503 2.145977 4.936038 2.463460 23 H 2.150390 2.148584 1.083821 4.283146 4.278444 24 H 7.081326 6.452471 7.341431 5.967527 4.521274 25 H 7.658351 6.512918 7.626404 6.939778 4.392684 26 C 8.872859 8.540962 9.309381 7.440260 6.720714 27 C 8.908411 8.216072 9.154177 7.721345 6.210892 28 H 8.500935 6.932542 7.947752 8.809568 5.902152 29 H 8.838017 7.610041 8.718032 8.255416 5.691301 30 H 4.970068 4.253080 4.987207 4.680462 3.209136 31 H 9.908039 9.605899 10.366079 8.424044 7.784306 32 H 8.524359 8.430822 9.088669 6.922902 6.719965 33 H 9.555273 8.673321 9.691855 8.507347 6.622685 34 H 8.813418 8.300266 9.106072 7.665055 6.582636 35 H 7.969713 7.933312 8.511036 6.524957 6.459269 36 H 9.585980 8.031889 9.185128 9.473941 6.426576 37 H 6.221418 4.984536 5.781926 6.614134 4.396467 38 H 9.465362 8.795979 9.730586 8.227595 6.778230 39 O 5.374137 5.391378 5.921926 4.029647 4.059294 40 O 4.214204 5.060114 5.157488 2.319768 4.397179 41 C 5.776842 6.309844 6.583552 4.061079 5.276873 42 C 5.458410 6.321616 6.437138 3.463075 5.481676 43 H 5.536505 6.266795 6.391248 3.913056 5.521854 44 H 6.867779 7.307817 7.647253 5.136604 6.112026 45 H 5.690585 6.908367 6.820432 3.581916 6.330793 46 H 6.277262 6.976049 7.197970 4.312511 5.922840 21 22 23 24 25 21 H 0.000000 22 H 4.280071 0.000000 23 H 2.475397 2.476263 0.000000 24 H 7.989180 6.971343 8.394338 0.000000 25 H 8.664126 6.787217 8.611025 1.763743 0.000000 26 C 9.670691 9.118421 10.373218 2.896533 3.424253 27 C 9.807082 8.658389 10.199419 2.188239 2.223304 28 H 9.393983 6.710905 8.485790 7.385790 6.143254 29 H 9.816796 7.764386 9.621090 4.157760 2.834865 30 H 5.843652 4.724760 5.867798 4.702631 4.496483 31 H 10.681659 10.173719 11.426983 3.907275 4.301746 32 H 9.259654 9.102063 10.168203 2.772467 3.830561 33 H 10.488552 9.014770 10.706543 3.067997 2.456031 34 H 9.629724 8.775026 10.100511 4.075933 3.863441 35 H 8.661877 8.598476 9.532801 4.019935 4.502248 36 H 10.562040 7.916318 9.904844 6.361054 4.872841 37 H 7.041936 4.984180 6.338373 6.738152 5.998377 38 H 10.353744 9.237436 10.779912 2.431158 2.712167 39 O 6.138069 6.162363 6.976295 2.453720 3.933809 40 O 4.758816 6.050714 6.194694 4.121407 5.381445 41 C 6.341909 7.188630 7.612667 3.462417 5.124932 42 C 5.919170 7.289585 7.466574 4.030774 5.585295 43 H 5.998114 7.164176 7.356273 4.362018 5.956661 44 H 7.430337 8.142146 8.679146 3.451347 5.204026 45 H 5.960219 7.928212 7.789858 5.093927 6.674804 46 H 6.778226 7.900548 8.246955 3.781360 5.313917 26 27 28 29 30 26 C 0.000000 27 C 1.531191 0.000000 28 H 7.661663 7.305925 0.000000 29 H 3.870094 3.251805 4.274375 0.000000 30 H 5.433918 5.496714 4.283379 4.296162 0.000000 31 H 1.088868 2.188232 8.243504 4.352321 6.333686 32 H 1.092995 2.160331 8.396633 4.788505 5.666437 33 H 2.156594 1.092829 6.853193 2.606736 5.726107 34 H 2.176619 2.824207 5.960452 2.704587 4.454515 35 H 2.224070 3.430354 6.920877 4.182981 4.287202 36 H 6.266903 5.705322 2.472353 2.461185 4.951299 37 H 7.341031 7.227961 2.471003 4.947818 2.474647 38 H 2.186462 1.089046 8.269451 4.176685 6.435271 39 O 4.645524 4.494031 8.544362 6.194730 4.911798 40 O 5.260068 5.687370 8.389713 6.799336 4.174996 41 C 5.031267 5.204513 9.693436 7.252078 5.829435 42 C 4.900330 5.453892 9.366693 7.198991 5.279816 43 H 6.120565 6.223637 10.405716 8.191848 6.477308 44 H 4.748722 4.931810 10.244351 7.397156 6.560153 45 H 5.782129 6.448608 10.288618 8.240226 6.116104 46 H 4.022857 4.799442 9.140594 6.678937 5.228115 31 32 33 34 35 31 H 0.000000 32 H 1.762158 0.000000 33 H 2.471527 3.055978 0.000000 34 H 2.453314 3.064873 2.687187 0.000000 35 H 2.685558 2.474688 3.817236 1.770218 0.000000 36 H 6.676468 7.180737 4.992047 4.688252 6.122139 37 H 8.111576 7.800526 7.136316 5.875253 6.199290 38 H 2.602712 2.476925 1.759854 3.845301 4.310771 39 O 5.663313 4.038430 5.453002 5.768624 5.015198 40 O 6.212315 4.647180 6.563853 5.812397 4.559891 41 C 5.930095 4.178553 6.249961 6.364222 5.292765 42 C 5.752729 4.060734 6.445738 5.913081 4.542238 43 H 7.016544 5.263842 7.261612 7.425920 6.339319 44 H 5.533482 3.801299 6.017631 6.387246 5.370369 45 H 6.545520 4.878272 7.451020 6.800788 5.298585 46 H 4.792185 3.155122 5.773879 5.090868 3.634259 36 37 38 39 40 36 H 0.000000 37 H 4.284657 0.000000 38 H 6.587159 8.211384 0.000000 39 O 8.130833 7.214851 4.642007 0.000000 40 O 8.476225 6.576489 6.154609 2.421465 0.000000 41 C 9.287800 8.239205 5.250922 1.412751 2.321743 42 C 9.146272 7.741347 5.734612 2.342413 1.397239 43 H 10.139068 8.827026 6.213580 2.059877 2.769180 44 H 9.591012 8.974236 4.787698 2.059465 3.265453 45 H 10.161842 8.545495 6.683619 3.283442 2.055621 46 H 8.732498 7.692752 5.126351 2.794370 2.064171 41 42 43 44 45 41 C 0.000000 42 C 1.526321 0.000000 43 H 1.095785 2.167611 0.000000 44 H 1.093015 2.192260 1.776439 0.000000 45 H 2.186960 1.093242 2.413854 2.715724 0.000000 46 H 2.167193 1.100855 3.053913 2.412231 1.775051 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835648 0.1965502 0.1285551 Leave Link 202 at Wed Mar 14 00:08:00 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2344.6709597006 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036408296 Hartrees. Nuclear repulsion after empirical dispersion term = 2344.6673188710 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3706 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 = 250 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 399.838 Ang**2 GePol: Cavity volume = 505.755 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084163139 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2344.6589025571 Hartrees. Leave Link 301 at Wed Mar 14 00:08:01 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= 61075 NPrTT= 188181 LenC2= 52380 LenP2D= 111936. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.76D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 00:08:04 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 00:08:04 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000004 0.000092 0.000083 Rot= 1.000000 0.000020 0.000000 -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= -1555.75292654061 Leave Link 401 at Wed Mar 14 00:08:14 2018, MaxMem= 3087007744 cpu: 118.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3205. Iteration 1 A*A^-1 deviation from orthogonality is 8.41D-15 for 2180 717. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3205. Iteration 1 A^-1*A deviation from orthogonality is 4.62D-10 for 3027 2993. Iteration 2 A*A^-1 deviation from unit magnitude is 9.66D-15 for 285. Iteration 2 A*A^-1 deviation from orthogonality is 1.19D-14 for 1884 180. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 1196. Iteration 2 A^-1*A deviation from orthogonality is 9.50D-16 for 2617 847. E= -1556.37465268311 DIIS: error= 2.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37465268311 IErMin= 1 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-05 BMatP= 6.50D-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= 0.691 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=6.84D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1556.37474061651 Delta-E= -0.000087933394 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37474061651 IErMin= 2 ErrMin= 6.15D-05 ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 6.50D-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= 0.272 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=9.89D-05 DE=-8.79D-05 OVMax= 4.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.14D+00 E= -1556.37474572137 Delta-E= -0.000005104866 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37474572137 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-01 0.123D+00 0.903D+00 Coeff: -0.261D-01 0.123D+00 0.903D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=4.86D-05 DE=-5.10D-06 OVMax= 1.76D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.44D-07 CP: 1.00D+00 1.16D+00 1.07D+00 E= -1556.37474592860 Delta-E= -0.000000207232 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37474592860 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-02-0.113D+00 0.508D+00 0.601D+00 Coeff: 0.310D-02-0.113D+00 0.508D+00 0.601D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=2.84D-05 DE=-2.07D-07 OVMax= 1.20D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.17D+00 1.20D+00 6.71D-01 E= -1556.37474608119 Delta-E= -0.000000152585 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37474608119 IErMin= 5 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.466D-01 0.105D+00 0.196D+00 0.743D+00 Coeff: 0.282D-02-0.466D-01 0.105D+00 0.196D+00 0.743D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.99D-08 MaxDP=4.21D-06 DE=-1.53D-07 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.22D-08 CP: 1.00D+00 1.17D+00 1.21D+00 7.15D-01 9.60D-01 E= -1556.37474608546 Delta-E= -0.000000004271 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37474608546 IErMin= 6 ErrMin= 7.57D-07 ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-03-0.597D-02-0.122D-01 0.115D-01 0.269D+00 0.737D+00 Coeff: 0.738D-03-0.597D-02-0.122D-01 0.115D-01 0.269D+00 0.737D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=2.56D-06 DE=-4.27D-09 OVMax= 5.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.17D+00 1.22D+00 7.22D-01 1.03D+00 CP: 9.56D-01 E= -1556.37474608593 Delta-E= -0.000000000475 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37474608593 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-11 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-04 0.409D-02-0.198D-01-0.221D-01 0.109D-01 0.296D+00 Coeff-Com: 0.731D+00 Coeff: -0.811D-04 0.409D-02-0.198D-01-0.221D-01 0.109D-01 0.296D+00 Coeff: 0.731D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.37D-06 DE=-4.75D-10 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.39D-09 CP: 1.00D+00 1.17D+00 1.22D+00 7.21D-01 1.05D+00 CP: 1.05D+00 8.91D-01 E= -1556.37474608593 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37474608593 IErMin= 8 ErrMin= 6.44D-08 ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 5.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-04 0.235D-02-0.892D-02-0.112D-01-0.946D-02 0.997D-01 Coeff-Com: 0.350D+00 0.577D+00 Coeff: -0.817D-04 0.235D-02-0.892D-02-0.112D-01-0.946D-02 0.997D-01 Coeff: 0.350D+00 0.577D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=3.84D-07 DE= 3.18D-12 OVMax= 5.32D-07 Error on total polarization charges = 0.01677 SCF Done: E(RM062X) = -1556.37474609 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0037 KE= 1.550696394574D+03 PE=-8.347484601951D+03 EE= 2.895754558734D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.28 (included in total energy above) Leave Link 502 at Wed Mar 14 00:28:12 2018, MaxMem= 3087007744 cpu: 14301.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 00:28:12 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.45293222D+02 Leave Link 801 at Wed Mar 14 00:28:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 00:28:12 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 Wed Mar 14 00:28:13 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 00:28:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 00:28:13 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= 61075 NPrTT= 188181 LenC2= 52380 LenP2D= 111936. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 300 Leave Link 701 at Wed Mar 14 00:28:39 2018, MaxMem= 3087007744 cpu: 313.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 00:28:39 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 Wed Mar 14 00:34:29 2018, MaxMem= 3087007744 cpu: 4196.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.15361814D+00 1.49070159D+00 6.87557693D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000144 -0.000068395 0.000068818 2 6 -0.000076371 -0.000027609 -0.000028714 3 6 -0.000079053 0.000003141 0.000016796 4 6 -0.000128056 -0.000057192 -0.000156952 5 6 -0.000136585 -0.000003201 -0.000040487 6 6 -0.000184386 -0.000065835 -0.000214067 7 6 -0.000194834 -0.000031858 -0.000165177 8 8 0.000012258 -0.000108688 0.000006494 9 14 0.000104342 -0.000077033 -0.000066640 10 1 0.000008641 -0.000007016 -0.000001423 11 6 -0.000004272 0.000058605 0.000081796 12 6 0.000060022 -0.000055364 0.000060725 13 6 -0.000005871 0.000043245 0.000048147 14 6 -0.000045043 0.000171196 0.000080782 15 6 -0.000045789 0.000135068 0.000040613 16 6 0.000144084 0.000080077 0.000202071 17 6 0.000104044 0.000053441 0.000161717 18 6 0.000021867 0.000314611 0.000167011 19 1 -0.000000851 0.000014385 0.000004710 20 1 -0.000032461 0.000003730 0.000019813 21 1 0.000109594 0.000021901 -0.000027825 22 1 0.000024473 -0.000002876 0.000013065 23 1 0.000309640 -0.000177596 0.000001947 24 1 0.000006583 -0.000005435 0.000003986 25 1 0.000006333 -0.000003595 0.000000457 26 6 0.000030867 0.000028601 0.000140479 27 6 0.000062619 -0.000024244 0.000124313 28 1 -0.000020642 -0.000003168 -0.000018504 29 1 0.000000218 0.000003319 0.000012509 30 1 -0.000014646 -0.000007769 -0.000019854 31 1 0.000008472 0.000003147 0.000019766 32 1 0.000003205 0.000001869 0.000013203 33 1 0.000005028 -0.000002609 0.000010218 34 1 -0.000002545 0.000006297 0.000005573 35 1 -0.000003417 0.000007567 0.000012390 36 1 -0.000010965 0.000001747 0.000000900 37 1 -0.000028162 -0.000004401 -0.000028295 38 1 0.000011572 -0.000010255 0.000009376 39 8 0.000015932 0.000018061 -0.000112010 40 8 0.000010295 -0.000108520 -0.000109262 41 6 -0.000019909 -0.000014716 -0.000145832 42 6 -0.000021607 -0.000078522 -0.000135503 43 1 -0.000000923 0.000000494 -0.000013053 44 1 0.000003110 -0.000004816 -0.000017113 45 1 -0.000003437 -0.000008830 -0.000014802 46 1 -0.000003230 -0.000010959 -0.000012164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314611 RMS 0.000079217 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 00:34:30 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 69 Step number 1 out of a maximum of 500 Point Number: 69 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757333 -0.049433 0.345862 2 6 1.679769 1.736471 0.396242 3 6 2.794976 2.489178 0.028515 4 6 0.519111 2.365763 0.834151 5 6 2.748191 3.870693 0.106758 6 6 0.479912 3.751571 0.912054 7 6 1.591314 4.500138 0.552806 8 8 0.404445 -0.650606 0.756765 9 14 -0.919736 -1.167193 -0.370188 10 1 -0.295098 -0.233109 -1.417699 11 6 3.067129 -0.675806 1.425892 12 6 2.444627 -0.674540 -1.213239 13 6 -2.562368 -0.190733 -0.411426 14 6 -3.726140 -0.604419 0.250243 15 6 -2.652652 0.964472 -1.191951 16 6 -4.919405 0.096064 0.128923 17 6 -3.838978 1.680050 -1.313523 18 6 -4.979371 1.242301 -0.654890 19 1 -3.685093 -1.495217 0.862746 20 1 -1.771920 1.306776 -1.725901 21 1 -5.806778 -0.251711 0.644941 22 1 -3.875743 2.572565 -1.926747 23 1 -5.909966 1.789347 -0.751849 24 1 1.780951 -1.482728 -1.531743 25 1 2.439959 0.087769 -1.990044 26 6 3.744940 -1.762531 0.578793 27 6 3.839643 -1.204775 -0.844052 28 1 1.557668 5.580187 0.616577 29 1 3.699089 2.001456 -0.320059 30 1 -0.345562 1.774780 1.110475 31 1 4.721521 -2.023139 0.983769 32 1 3.131963 -2.667460 0.579596 33 1 4.571114 -0.393201 -0.868021 34 1 3.763536 0.138194 1.639250 35 1 2.646715 -1.026451 2.367249 36 1 3.611632 4.457013 -0.178560 37 1 -0.421060 4.244146 1.253353 38 1 4.164590 -1.960337 -1.557883 39 8 -0.438337 -2.503541 -1.300566 40 8 -1.486095 -2.233948 0.865771 41 6 -0.694472 -3.755786 -0.698784 42 6 -0.842508 -3.472037 0.793606 43 1 -1.621960 -4.177661 -1.101937 44 1 0.124029 -4.446972 -0.915578 45 1 -1.428276 -4.241637 1.303283 46 1 0.148697 -3.427459 1.270479 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 18.48768 # 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 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 14 00:34:30 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 1.757432 -0.050870 0.346974 2 6 0 1.676232 1.734905 0.394381 3 6 0 2.791552 2.489023 0.029746 4 6 0 0.512347 2.362793 0.826087 5 6 0 2.741633 3.870620 0.104860 6 6 0 0.470035 3.748697 0.900919 7 6 0 1.581487 4.498716 0.544690 8 8 0 0.405289 -0.654520 0.756964 9 14 0 -0.918172 -1.168218 -0.371276 10 1 0 -0.292548 -0.233200 -1.417611 11 6 0 3.066710 -0.673144 1.429907 12 6 0 2.447880 -0.677419 -1.210218 13 6 0 -2.558947 -0.187755 -0.408006 14 6 0 -3.722082 -0.599490 0.255853 15 6 0 -2.648561 0.968220 -1.187531 16 6 0 -4.913916 0.102483 0.136270 17 6 0 -3.833553 1.685316 -1.307358 18 6 0 -4.973159 1.248568 -0.647655 19 1 0 -3.681578 -1.490623 0.867854 20 1 0 -1.768284 1.309498 -1.722575 21 1 0 -5.800649 -0.244686 0.652879 22 1 0 -3.869763 2.577721 -1.920679 23 1 0 -5.902521 1.794439 -0.745957 24 1 0 1.785133 -1.486240 -1.529084 25 1 0 2.444168 0.084072 -1.987856 26 6 0 3.746481 -1.761170 0.585981 27 6 0 3.842689 -1.206279 -0.837950 28 1 0 1.545244 5.578870 0.605819 29 1 0 3.698239 2.002331 -0.313902 30 1 0 -0.352575 1.770722 1.099592 31 1 0 4.722728 -2.020178 0.992913 32 1 0 3.134167 -2.666551 0.587938 33 1 0 4.573730 -0.394337 -0.862514 34 1 0 3.762059 0.142075 1.642101 35 1 0 2.645641 -1.021955 2.371691 36 1 0 3.605124 4.458063 -0.178092 37 1 0 -0.433660 4.240241 1.237009 38 1 0 4.169145 -1.963156 -1.549763 39 8 0 -0.438154 -2.502903 -1.304944 40 8 0 -1.485816 -2.237828 0.861727 41 6 0 -0.695299 -3.756533 -0.706423 42 6 0 -0.843538 -3.476398 0.786652 43 1 0 -1.622927 -4.176798 -1.110964 44 1 0 0.122831 -4.447719 -0.924770 45 1 0 -1.430256 -4.246718 1.294193 46 1 0 0.147581 -3.434073 1.263917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788249 0.000000 3 C 2.760634 1.394844 0.000000 4 C 2.757817 1.391130 2.417616 0.000000 5 C 4.050353 2.404201 1.384537 2.786293 0.000000 6 C 4.049810 2.401427 2.781215 1.388568 2.410131 7 C 4.557279 2.769517 2.401726 2.405081 1.390645 8 O 1.536481 2.730589 4.013099 3.020003 5.134261 9 Si 2.987174 3.968034 5.224776 3.993508 6.245861 10 H 2.710981 3.321573 4.360850 3.524374 5.325928 11 C 1.809469 2.967228 3.469216 4.013263 4.744177 12 C 1.814973 2.998247 3.417891 4.139531 4.743457 13 C 4.384046 4.719872 5.998717 4.178651 6.695490 14 C 5.507664 5.883060 7.212314 5.199104 7.860299 15 C 4.775565 4.668414 5.778359 3.998854 6.256868 16 C 6.676436 6.794224 8.067289 5.918546 8.532718 17 C 6.083607 5.766811 6.806307 4.888498 7.071279 18 C 6.926664 6.748094 7.892296 5.788281 8.182876 19 H 5.650401 6.271709 7.644699 5.695575 8.401353 20 H 4.308632 4.065362 5.025337 3.578601 5.498929 21 H 7.566751 7.738821 9.038106 6.832486 9.497718 22 H 6.611888 6.068600 6.941552 5.176273 7.034554 23 H 7.954530 7.664295 8.756202 6.629094 8.930612 24 H 2.362340 3.753313 4.386975 4.688483 5.681604 25 H 2.437467 2.998338 3.158352 4.103995 4.336576 26 C 2.634115 4.067576 4.391518 5.246364 5.740928 27 C 2.662200 3.855222 3.938661 5.157371 5.279784 28 H 5.639681 3.852004 3.381168 3.385047 2.144861 29 H 2.901573 2.159095 1.084917 3.402853 2.140317 30 H 2.887345 2.148177 3.397949 1.083256 3.869521 31 H 3.617788 4.872374 4.999003 6.079932 6.278127 32 H 2.965678 4.640674 5.197010 5.676703 6.566738 33 H 3.084212 3.809061 3.505147 5.191143 4.741545 34 H 2.394392 2.905957 3.008278 4.019713 4.160100 35 H 2.414830 3.528426 4.222910 4.289098 5.393054 36 H 4.901034 3.385844 2.140610 3.868307 1.082020 37 H 4.899661 3.382066 3.863449 2.142101 3.391293 38 H 3.615357 4.865179 4.920825 6.142530 6.229648 39 O 3.682648 5.031636 6.093581 5.396272 7.260881 40 O 3.945429 5.098977 6.428934 5.015938 7.467082 41 C 4.566998 6.082090 7.190761 6.422861 8.405007 42 C 4.323494 5.801793 7.026595 5.994675 8.203473 43 H 5.529529 6.935327 8.076015 7.146875 9.235181 44 H 4.860199 6.509843 7.493435 7.042748 8.781403 45 H 5.353851 6.799982 8.049391 6.904960 9.203823 46 H 3.857261 5.459964 6.602790 5.824810 7.837797 6 7 8 9 10 6 C 0.000000 7 C 1.387355 0.000000 8 O 4.406046 5.290024 0.000000 9 Si 5.265136 6.261105 1.813384 0.000000 10 H 4.670398 5.454692 2.322340 1.536386 0.000000 11 C 5.155117 5.453222 2.745243 4.400982 4.425666 12 C 5.287653 5.533780 2.835931 3.503571 2.783934 13 C 5.136504 6.325649 3.218962 1.911753 2.481518 14 C 6.074265 7.362268 4.158045 2.928934 3.833583 15 C 4.671009 5.775665 3.967411 2.867906 2.654646 16 C 6.547251 7.853912 5.408535 4.223535 4.887153 17 C 5.258793 6.377144 5.263463 4.185493 4.028843 18 C 6.186848 7.412728 5.875577 4.728653 4.969566 19 H 6.684868 7.979754 4.172990 3.045619 4.276679 20 H 4.224037 5.150978 3.837956 2.947504 2.156552 21 H 7.438421 8.775392 6.220326 5.073498 5.884406 22 H 5.307207 6.283661 5.991095 5.014439 4.577207 23 H 6.865916 8.061592 6.931424 5.810461 6.002853 24 H 5.919373 6.337327 2.796739 2.957959 2.428847 25 H 5.066725 5.162082 3.498083 3.935339 2.813441 26 C 6.418171 6.623826 3.523843 4.798637 4.760549 27 C 6.241014 6.290604 3.829348 4.783830 4.287549 28 H 2.143056 1.082489 6.338572 7.248885 6.422765 29 H 3.866120 3.383749 4.364531 5.600619 4.705545 30 H 2.151406 3.389759 2.563893 3.334775 3.218014 31 H 7.167551 7.250123 4.534421 5.865714 5.844391 32 H 6.953486 7.331694 3.394645 4.425669 4.656802 33 H 6.092187 5.905566 4.479543 5.567872 4.900485 34 H 4.939079 4.993949 3.561732 5.260715 5.093379 35 H 5.445692 5.911698 2.785952 4.499559 4.859413 36 H 3.390612 2.149226 6.103423 7.221674 6.223841 37 H 1.082237 2.146377 4.989285 5.663282 5.203709 38 H 7.232878 7.269010 4.604360 5.282193 4.787162 39 O 6.691274 7.518163 2.894716 1.698098 2.277158 40 O 6.298045 7.408771 2.468627 1.728172 3.261564 41 C 7.763378 8.654373 3.602122 2.619421 3.616887 42 C 7.344422 8.339169 3.086008 2.583420 3.959886 43 H 8.440477 9.395425 4.473171 3.177322 4.173237 44 H 8.404459 9.182903 4.158891 3.484992 4.263520 45 H 8.227542 9.279816 4.069610 3.537397 4.975599 46 H 7.199162 8.093363 2.837134 2.990616 4.198797 11 12 13 14 15 11 C 0.000000 12 C 2.711683 0.000000 13 C 5.938143 5.094274 0.000000 14 C 6.889958 6.342229 1.401114 0.000000 15 C 6.496875 5.355591 1.397128 2.386110 0.000000 16 C 8.121914 7.524447 2.434411 1.388356 2.762930 17 C 7.789004 6.711807 2.437591 2.770630 1.390249 18 C 8.523422 7.687504 2.819375 2.407662 2.402877 19 H 6.820818 6.523031 2.141398 1.081806 3.367141 20 H 6.102965 4.688964 2.143596 3.372794 1.085187 21 H 8.911644 8.467385 3.411356 2.145682 3.846285 22 H 8.361172 7.142360 3.413836 3.854059 2.149263 23 H 9.553557 8.720941 3.901640 3.389518 3.386131 24 H 3.325536 1.093206 4.670537 5.856770 5.079240 25 H 3.555564 1.088395 5.253662 6.597282 5.230499 26 C 1.535610 2.467228 6.574349 7.565575 7.175756 27 C 2.455514 1.537456 6.496398 7.667488 6.854705 28 H 6.487038 6.576770 7.150258 8.126459 6.485538 29 H 3.255436 3.089958 6.630060 7.883861 6.489567 30 H 4.215815 4.378488 3.313089 4.205161 3.338637 31 H 2.178959 3.439727 7.638268 8.595140 8.247470 32 H 2.164979 2.767851 6.288711 7.168764 7.057181 33 H 2.757541 2.172619 7.150128 8.373370 7.356880 34 H 1.092300 3.245668 6.653333 7.647482 7.055876 35 H 1.089002 3.603871 5.959056 6.723329 6.682622 36 H 5.404149 5.364482 7.722192 8.913759 7.232327 37 H 6.035822 6.202868 5.179774 5.932906 4.635763 38 H 3.428983 2.175124 7.051445 8.209221 7.430027 39 O 4.807442 3.416220 3.265298 4.104054 4.116841 40 O 4.847325 4.711878 2.639437 2.837626 3.978715 41 C 5.312617 4.428806 4.037129 4.478204 5.135171 42 C 4.854075 4.759748 3.896795 4.104189 5.187498 43 H 6.381560 5.369076 4.157253 4.367125 5.246809 44 H 5.334636 4.438749 5.060264 5.566516 6.089504 45 H 5.745568 5.835401 4.543854 4.430902 5.902440 46 H 4.021392 4.360259 4.545240 4.901566 5.762655 16 17 18 19 20 16 C 0.000000 17 C 2.399292 0.000000 18 C 1.389806 1.387320 0.000000 19 H 2.142862 3.852431 3.386461 0.000000 20 H 3.848011 2.139856 3.380886 4.267516 0.000000 21 H 1.083377 3.381848 2.146145 2.467596 4.931352 22 H 3.383504 1.083449 2.145861 4.935864 2.462488 23 H 2.149042 2.146557 1.082290 4.281192 4.275613 24 H 7.083411 6.455817 7.343746 5.969109 4.525524 25 H 7.658567 6.514357 7.626855 6.939705 4.395087 26 C 8.870057 8.539316 9.306584 7.438327 6.720942 27 C 8.907306 8.216226 9.153232 7.720441 6.212465 28 H 8.481276 6.910244 7.925420 8.795798 5.884592 29 H 8.830701 7.603640 8.710493 8.249786 5.687464 30 H 4.951449 4.232956 4.967426 4.666083 3.190860 31 H 9.904768 9.603743 10.362740 8.421902 7.784206 32 H 8.523098 8.430897 9.087551 6.922105 6.721716 33 H 9.553000 8.672096 9.689602 8.505652 6.622982 34 H 8.805773 8.293023 9.097876 7.659824 6.577889 35 H 7.962938 7.927464 8.503990 6.520344 6.456116 36 H 9.573084 8.018559 9.171057 9.464507 6.416573 37 H 6.197206 4.955877 5.754052 6.597579 4.373741 38 H 9.466339 8.798483 9.731942 8.228123 6.781829 39 O 5.375647 5.391653 5.922148 4.033059 4.059319 40 O 4.213693 5.060420 5.157010 2.319423 4.397946 41 C 5.779174 6.310584 6.584419 4.065779 5.277170 42 C 5.458879 6.322053 6.437104 3.464732 5.482352 43 H 5.540618 6.268159 6.393224 3.920370 5.522196 44 H 6.870150 7.308452 7.648111 5.141152 6.112149 45 H 5.691416 6.908902 6.820638 3.584170 6.331405 46 H 6.276748 6.976319 7.197445 4.312346 5.923778 21 22 23 24 25 21 H 0.000000 22 H 4.279895 0.000000 23 H 2.474904 2.474997 0.000000 24 H 7.990401 6.974739 8.395009 0.000000 25 H 8.663634 6.788853 8.610162 1.763711 0.000000 26 C 9.667051 9.116824 10.369168 2.897580 3.424263 27 C 9.805162 8.658688 10.197151 2.188511 2.223320 28 H 9.374335 6.686732 8.462767 7.384521 6.142315 29 H 9.808803 7.758057 9.612725 4.160141 2.838052 30 H 5.826056 4.705730 5.848805 4.699738 4.494318 31 H 10.677521 10.171558 11.422386 3.908327 4.301707 32 H 9.257461 9.102230 10.165700 2.773952 3.831023 33 H 10.485539 9.013624 10.703091 3.068035 2.455668 34 H 9.621514 8.767581 10.091444 4.076280 3.862226 35 H 8.654379 8.592590 9.524857 4.021453 4.502170 36 H 10.548693 7.902293 9.890030 6.361783 4.873896 37 H 7.018571 4.953964 6.310511 6.735496 5.996281 38 H 10.353819 9.240195 10.779800 2.431335 2.712677 39 O 6.139134 6.161803 6.974161 2.454964 3.932758 40 O 4.757521 6.050991 6.192827 4.120676 5.381088 41 C 6.343923 7.188491 7.611176 3.461726 5.123335 42 C 5.919020 7.289721 7.464846 4.029054 5.584250 43 H 6.002167 7.164317 7.355531 4.362202 5.955268 44 H 7.432501 8.141834 8.677637 3.449464 5.201527 45 H 5.960526 7.928402 7.788385 5.092137 6.673735 46 H 6.776946 7.900783 8.245039 3.778424 5.312785 26 27 28 29 30 26 C 0.000000 27 C 1.531254 0.000000 28 H 7.663030 7.307597 0.000000 29 H 3.869891 3.254332 4.274682 0.000000 30 H 5.435100 5.496985 4.283401 4.296591 0.000000 31 H 1.088915 2.188368 8.245713 4.351773 6.335692 32 H 1.092999 2.160452 8.397140 4.788523 5.666440 33 H 2.156551 1.092828 6.856160 2.609881 5.727636 34 H 2.176688 2.824042 5.962121 2.700106 4.458365 35 H 2.224195 3.430552 6.920988 4.179316 4.290289 36 H 6.267587 5.707593 2.472617 2.461246 4.951531 37 H 7.342638 7.228914 2.471111 4.948348 2.474668 38 H 2.186515 1.089089 8.271249 4.180215 6.434818 39 O 4.651552 4.497214 8.538147 6.195890 4.904385 40 O 5.261195 5.687351 8.387704 6.799667 4.172443 41 C 5.037975 5.207152 9.689776 7.254086 5.824920 42 C 4.904136 5.454676 9.366795 7.201071 5.279322 43 H 6.127432 6.226675 10.399890 8.193397 6.470962 44 H 4.757179 4.934756 10.241995 7.399990 6.556909 45 H 5.786028 6.449360 10.289298 8.242454 6.116277 46 H 4.026199 4.799451 9.144381 6.682153 5.231352 31 32 33 34 35 31 H 0.000000 32 H 1.762193 0.000000 33 H 2.471471 3.055995 0.000000 34 H 2.453501 3.064945 2.686939 0.000000 35 H 2.685473 2.474899 3.817265 1.770214 0.000000 36 H 6.677417 7.181136 4.995239 4.686735 6.119853 37 H 8.114232 7.800926 7.138715 5.879041 6.201638 38 H 2.602864 2.477036 1.759884 3.845219 4.311000 39 O 5.669909 4.046142 5.455344 5.772588 5.022016 40 O 6.213743 4.647904 6.564264 5.814905 4.563691 41 C 5.937818 4.186675 6.252311 6.370459 5.302319 42 C 5.757294 4.064170 6.447142 5.919178 4.550935 43 H 7.024574 5.272292 7.264110 7.431697 6.348433 44 H 5.543421 3.811692 6.020322 6.395234 5.382108 45 H 6.550379 4.881566 7.452521 6.807546 5.307828 46 H 4.796302 3.156855 5.775162 5.098658 3.644966 36 37 38 39 40 36 H 0.000000 37 H 4.285060 0.000000 38 H 6.590270 8.211824 0.000000 39 O 8.128527 7.206354 4.645263 0.000000 40 O 8.475485 6.573677 6.153805 2.421224 0.000000 41 C 9.287214 8.233697 5.252641 1.412776 2.321740 42 C 9.147513 7.740628 5.733736 2.342393 1.397216 43 H 10.137238 8.818950 6.216177 2.059913 2.769462 44 H 9.591499 8.970152 4.789188 2.059501 3.265416 45 H 10.163459 8.545463 6.682517 3.283393 2.055664 46 H 8.736121 7.696341 5.123804 2.794496 2.064158 41 42 43 44 45 41 C 0.000000 42 C 1.526344 0.000000 43 H 1.095796 2.167708 0.000000 44 H 1.093047 2.192328 1.776440 0.000000 45 H 2.186986 1.093265 2.413875 2.715930 0.000000 46 H 2.167180 1.100859 3.053916 2.412145 1.775072 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833636 0.1970066 0.1286659 Leave Link 202 at Wed Mar 14 00:34:31 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2345.1241920768 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036432555 Hartrees. Nuclear repulsion after empirical dispersion term = 2345.1205488213 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3707 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 = 250 GePol: Fraction of low-weight points (<1% of avg) = 6.74% GePol: Cavity surface area = 399.634 Ang**2 GePol: Cavity volume = 505.636 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084133581 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2345.1121354632 Hartrees. Leave Link 301 at Wed Mar 14 00:34:31 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= 61075 NPrTT= 188181 LenC2= 52389 LenP2D= 111965. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.75D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 00:34:34 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 00:34:35 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000004 0.000040 0.000025 Rot= 1.000000 0.000028 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= -1555.75315065144 Leave Link 401 at Wed Mar 14 00:34:45 2018, MaxMem= 3087007744 cpu: 118.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 6.37D-15 for 2181 719. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 8.86D-11 for 2199 2118. E= -1556.37472935718 DIIS: error= 1.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37472935718 IErMin= 1 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-05 BMatP= 5.91D-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= 0.691 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=7.34D-04 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 E= -1556.37480372560 Delta-E= -0.000074368429 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37480372560 IErMin= 2 ErrMin= 4.91D-05 ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 5.91D-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= 0.272 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=1.09D-04 DE=-7.44D-05 OVMax= 4.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 1.00D+00 1.10D+00 E= -1556.37480773700 Delta-E= -0.000004011397 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37480773700 IErMin= 3 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.263D+00 0.775D+00 Coeff: -0.372D-01 0.263D+00 0.775D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=1.15D-04 DE=-4.01D-06 OVMax= 2.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.59D-07 CP: 1.00D+00 1.11D+00 1.01D+00 E= -1556.37480800428 Delta-E= -0.000000267277 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37480800428 IErMin= 4 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-03-0.958D-01 0.415D+00 0.680D+00 Coeff: 0.828D-03-0.958D-01 0.415D+00 0.680D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=6.54D-05 DE=-2.67D-07 OVMax= 9.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.11D+00 1.15D+00 7.15D-01 E= -1556.37480814898 Delta-E= -0.000000144702 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37480814898 IErMin= 5 ErrMin= 3.12D-06 ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.540D-01 0.112D+00 0.261D+00 0.678D+00 Coeff: 0.259D-02-0.540D-01 0.112D+00 0.261D+00 0.678D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=5.84D-06 DE=-1.45D-07 OVMax= 2.13D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.39D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.69D-01 8.63D-01 E= -1556.37480815494 Delta-E= -0.000000005960 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37480815494 IErMin= 6 ErrMin= 6.69D-07 ErrMax= 6.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-10 BMatP= 5.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-03-0.900D-02-0.610D-02 0.176D-01 0.239D+00 0.757D+00 Coeff: 0.848D-03-0.900D-02-0.610D-02 0.176D-01 0.239D+00 0.757D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=1.78D-06 DE=-5.96D-09 OVMax= 5.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.77D-01 9.24D-01 CP: 1.00D+00 E= -1556.37480815565 Delta-E= -0.000000000705 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37480815565 IErMin= 7 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 5.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-04 0.345D-02-0.151D-01-0.241D-01 0.852D-03 0.231D+00 Coeff-Com: 0.804D+00 Coeff: -0.221D-04 0.345D-02-0.151D-01-0.241D-01 0.852D-03 0.231D+00 Coeff: 0.804D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.30D-06 DE=-7.05D-10 OVMax= 1.85D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.44D-09 CP: 1.00D+00 1.11D+00 1.17D+00 7.76D-01 9.46D-01 CP: 1.08D+00 9.66D-01 E= -1556.37480815564 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37480815565 IErMin= 8 ErrMin= 6.71D-08 ErrMax= 6.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-12 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-04 0.234D-02-0.708D-02-0.131D-01-0.151D-01 0.632D-01 Coeff-Com: 0.393D+00 0.577D+00 Coeff: -0.675D-04 0.234D-02-0.708D-02-0.131D-01-0.151D-01 0.632D-01 Coeff: 0.393D+00 0.577D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=3.16D-07 DE= 9.09D-13 OVMax= 6.14D-07 Error on total polarization charges = 0.01677 SCF Done: E(RM062X) = -1556.37480816 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0037 KE= 1.550701067581D+03 PE=-8.348395396849D+03 EE= 2.896207385649D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.28 (included in total energy above) Leave Link 502 at Wed Mar 14 00:54:38 2018, MaxMem= 3087007744 cpu: 14248.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 00:54:38 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44878650D+02 Leave Link 801 at Wed Mar 14 00:54:38 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 00:54:39 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 Wed Mar 14 00:54:39 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 00:54:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 00:54:39 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= 61075 NPrTT= 188181 LenC2= 52389 LenP2D= 111965. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Wed Mar 14 00:55:06 2018, MaxMem= 3087007744 cpu: 313.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 00:55:06 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 Wed Mar 14 01:00:56 2018, MaxMem= 3087007744 cpu: 4194.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.14967429D+00 1.49024250D+00 6.87326309D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000010913 -0.000080182 0.000080289 2 6 -0.000129937 0.000016762 -0.000016908 3 6 -0.000071392 -0.000005882 0.000030446 4 6 -0.000089792 -0.000097190 -0.000187157 5 6 -0.000203734 0.000034157 -0.000011240 6 6 -0.000228660 -0.000036630 -0.000229560 7 6 -0.000151289 -0.000061368 -0.000188930 8 8 0.000062600 -0.000108700 0.000017918 9 14 0.000018739 -0.000027522 -0.000038418 10 1 -0.000005813 0.000010149 0.000009666 11 6 -0.000010501 0.000045978 0.000077339 12 6 0.000079466 -0.000055824 0.000077493 13 6 0.000204931 0.000007761 0.000028395 14 6 0.000341171 -0.000098179 0.000102633 15 6 0.000344079 -0.000130522 0.000092026 16 6 0.000030015 0.000266329 0.000084255 17 6 0.000110606 0.000213865 0.000048552 18 6 0.000335643 -0.000157687 0.000195723 19 1 0.000020178 -0.000015346 0.000010968 20 1 0.000089862 -0.000001393 -0.000031922 21 1 -0.000178954 0.000003565 0.000096399 22 1 -0.000023531 0.000031849 0.000003109 23 1 -0.000593255 0.000409579 0.000048549 24 1 0.000006689 -0.000004041 0.000005343 25 1 0.000005585 -0.000011121 0.000013479 26 6 0.000037712 0.000041061 0.000155303 27 6 0.000055239 -0.000039682 0.000130506 28 1 -0.000002144 -0.000028043 -0.000018040 29 1 -0.000072033 0.000036702 0.000031561 30 1 0.000027535 -0.000000758 -0.000029903 31 1 -0.000017837 0.000011803 -0.000001895 32 1 0.000003305 0.000003191 0.000010628 33 1 0.000001852 -0.000001430 0.000005580 34 1 -0.000002320 0.000001926 -0.000000004 35 1 0.000005569 0.000007397 -0.000012451 36 1 -0.000033094 -0.000000974 0.000009854 37 1 0.000078012 -0.000052692 -0.000050685 38 1 -0.000006306 0.000013043 0.000023456 39 8 0.000005861 0.000000373 -0.000105707 40 8 -0.000006356 -0.000074048 -0.000118269 41 6 -0.000014573 0.000001727 -0.000152457 42 6 -0.000023569 -0.000088219 -0.000151548 43 1 0.000004206 0.000011340 -0.000007215 44 1 -0.000010597 0.000008670 -0.000007316 45 1 0.000002254 0.000008617 -0.000018011 46 1 -0.000006332 -0.000008412 -0.000011833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593255 RMS 0.000111535 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 01:00:56 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 70 Step number 1 out of a maximum of 500 Point Number: 70 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757432 -0.050870 0.346974 2 6 1.676232 1.734905 0.394381 3 6 2.791552 2.489023 0.029746 4 6 0.512347 2.362793 0.826087 5 6 2.741633 3.870620 0.104860 6 6 0.470035 3.748697 0.900919 7 6 1.581487 4.498716 0.544690 8 8 0.405289 -0.654520 0.756964 9 14 -0.918172 -1.168218 -0.371276 10 1 -0.292548 -0.233200 -1.417611 11 6 3.066710 -0.673144 1.429907 12 6 2.447880 -0.677419 -1.210218 13 6 -2.558947 -0.187755 -0.408006 14 6 -3.722082 -0.599490 0.255853 15 6 -2.648561 0.968220 -1.187531 16 6 -4.913916 0.102483 0.136270 17 6 -3.833553 1.685316 -1.307358 18 6 -4.973159 1.248568 -0.647655 19 1 -3.681578 -1.490623 0.867854 20 1 -1.768284 1.309498 -1.722575 21 1 -5.800649 -0.244686 0.652879 22 1 -3.869763 2.577721 -1.920679 23 1 -5.902521 1.794439 -0.745957 24 1 1.785133 -1.486240 -1.529084 25 1 2.444168 0.084072 -1.987856 26 6 3.746481 -1.761170 0.585981 27 6 3.842689 -1.206279 -0.837950 28 1 1.545244 5.578870 0.605819 29 1 3.698239 2.002331 -0.313902 30 1 -0.352575 1.770722 1.099592 31 1 4.722728 -2.020178 0.992913 32 1 3.134167 -2.666551 0.587938 33 1 4.573730 -0.394337 -0.862514 34 1 3.762059 0.142075 1.642101 35 1 2.645641 -1.021955 2.371691 36 1 3.605124 4.458063 -0.178092 37 1 -0.433660 4.240241 1.237009 38 1 4.169145 -1.963156 -1.549763 39 8 -0.438154 -2.502903 -1.304944 40 8 -1.485816 -2.237828 0.861727 41 6 -0.695299 -3.756533 -0.706423 42 6 -0.843538 -3.476398 0.786652 43 1 -1.622927 -4.176798 -1.110964 44 1 0.122831 -4.447719 -0.924770 45 1 -1.430256 -4.246718 1.294193 46 1 0.147581 -3.434073 1.263917 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 18.75600 # 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 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 14 01:00:56 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 1.757692 -0.052181 0.348500 2 6 0 1.672747 1.733491 0.392697 3 6 0 2.787773 2.489212 0.030754 4 6 0 0.506155 2.359758 0.818717 5 6 0 2.734881 3.870808 0.102938 6 6 0 0.460884 3.745676 0.890689 7 6 0 1.572082 4.497299 0.537241 8 8 0 0.406602 -0.658570 0.757928 9 14 0 -0.916534 -1.169375 -0.372505 10 1 0 -0.289178 -0.232128 -1.415941 11 6 0 3.066789 -0.670307 1.433759 12 6 0 2.450938 -0.679922 -1.206860 13 6 0 -2.556070 -0.188333 -0.408871 14 6 0 -3.718623 -0.597340 0.257932 15 6 0 -2.644604 0.968082 -1.187769 16 6 0 -4.909167 0.110291 0.144859 17 6 0 -3.828250 1.690244 -1.301789 18 6 0 -4.967565 1.258348 -0.636589 19 1 0 -3.678812 -1.489246 0.868938 20 1 0 -1.764597 1.306781 -1.725468 21 1 0 -5.795675 -0.232383 0.666670 22 1 0 -3.863773 2.584205 -1.913097 23 1 0 -5.896188 1.813377 -0.724356 24 1 0 1.789137 -1.489401 -1.526005 25 1 0 2.447949 0.080814 -1.985176 26 6 0 3.748107 -1.759532 0.592823 27 6 0 3.845478 -1.207395 -0.832031 28 1 0 1.533480 5.577433 0.596072 29 1 0 3.696408 2.003760 -0.308738 30 1 0 -0.358616 1.766426 1.089763 31 1 0 4.724067 -2.016963 1.001221 32 1 0 3.136424 -2.665334 0.596065 33 1 0 4.576135 -0.395133 -0.857363 34 1 0 3.761212 0.146082 1.644471 35 1 0 2.645496 -1.017386 2.376007 36 1 0 3.598090 4.459502 -0.178021 37 1 0 -0.444789 4.235911 1.222453 38 1 0 4.173027 -1.965418 -1.541985 39 8 0 -0.437106 -2.502332 -1.308748 40 8 0 -1.485679 -2.240718 0.858042 41 6 0 -0.696439 -3.756860 -0.713197 42 6 0 -0.844803 -3.479915 0.780389 43 1 0 -1.624606 -4.174595 -1.119078 44 1 0 0.120599 -4.448834 -0.932829 45 1 0 -1.432663 -4.250585 1.285967 46 1 0 0.146209 -3.439867 1.258014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788238 0.000000 3 C 2.760563 1.394775 0.000000 4 C 2.757699 1.390914 2.417317 0.000000 5 C 4.050314 2.404207 1.384491 2.786185 0.000000 6 C 4.049618 2.401145 2.780756 1.388524 2.409828 7 C 4.557175 2.769415 2.401426 2.405101 1.390400 8 O 1.536483 2.731021 4.013388 3.020581 5.134701 9 Si 2.986546 3.964409 5.222046 3.987209 6.241980 10 H 2.708378 3.314209 4.355025 3.513421 5.318459 11 C 1.809309 2.967391 3.468261 4.014526 4.743730 12 C 1.814881 2.998120 3.418853 4.138212 4.743979 13 C 4.381859 4.713684 5.993260 4.168568 6.688253 14 C 5.504128 5.875186 7.204971 5.187260 7.850865 15 C 4.772973 4.660820 5.771425 3.986230 6.247447 16 C 6.671947 6.783642 8.056995 5.902533 8.519079 17 C 6.079659 5.756225 6.796012 4.871536 7.057110 18 C 6.922208 6.736389 7.880713 5.769977 8.166977 19 H 5.647263 6.265144 7.638547 5.686062 8.393592 20 H 4.307510 4.060054 5.020610 3.569027 5.492049 21 H 7.562212 7.727681 9.027017 6.815818 9.482845 22 H 6.608042 6.057513 6.930414 5.158435 7.018687 23 H 7.950673 7.651338 8.742889 6.608298 8.911385 24 H 2.362279 3.752599 4.387498 4.686128 5.681525 25 H 2.437250 2.997758 3.159088 4.101947 4.336658 26 C 2.633722 4.067970 4.392037 5.246888 5.741720 27 C 2.662146 3.856102 3.940563 5.157580 5.281641 28 H 5.639514 3.851837 3.380820 3.385026 2.144555 29 H 2.901289 2.158763 1.084683 3.402294 2.140066 30 H 2.887137 2.147888 3.397599 1.083207 3.869363 31 H 3.617429 4.873064 4.999665 6.081100 6.279301 32 H 2.964921 4.640406 5.197161 5.676217 6.567005 33 H 3.084695 3.810951 3.508053 5.192630 4.744539 34 H 2.394356 2.906629 3.006980 4.022143 4.159719 35 H 2.414663 3.528042 4.220981 4.290342 5.391592 36 H 4.900978 3.385824 2.140618 3.868136 1.081957 37 H 4.899229 3.381503 3.862714 2.141785 3.390710 38 H 3.615004 4.865832 4.923024 6.142151 6.231819 39 O 3.683320 5.028776 6.091766 5.390340 7.257497 40 O 3.945729 5.097699 6.427988 5.013315 7.465524 41 C 4.568873 6.081118 7.190731 6.419191 8.403651 42 C 4.325374 5.802410 7.027662 5.994025 8.204035 43 H 5.530644 6.932784 8.074499 7.140936 9.231845 44 H 4.863377 6.510555 7.495252 7.040845 8.782012 45 H 5.355726 6.800785 8.050621 6.904634 9.204618 46 H 3.860117 5.462849 6.605907 5.827366 7.841007 6 7 8 9 10 6 C 0.000000 7 C 1.387308 0.000000 8 O 4.406581 5.290561 0.000000 9 Si 5.258390 6.255561 1.813695 0.000000 10 H 4.658977 5.444877 2.321997 1.536478 0.000000 11 C 5.156217 5.453627 2.744718 4.402104 4.424399 12 C 5.286393 5.533344 2.835517 3.503652 2.784326 13 C 5.125163 6.316004 3.218691 1.910980 2.480908 14 C 6.060566 7.350165 4.155867 2.928546 3.833579 15 C 4.656079 5.762939 3.967568 2.866985 2.653413 16 C 6.527613 7.836223 5.405960 4.224492 4.888522 17 C 5.237216 6.358079 5.262446 4.185580 4.029091 18 C 6.163395 7.391594 5.873749 4.730162 4.971540 19 H 6.673977 7.969983 4.170486 3.045272 4.276755 20 H 4.212511 5.141272 3.839788 2.946365 2.154277 21 H 7.417525 8.756168 6.217572 5.075811 5.887170 22 H 5.283265 6.261997 5.990499 5.014878 4.577841 23 H 6.837727 8.035553 6.930574 5.815287 6.008406 24 H 5.916984 6.335983 2.796075 2.958654 2.431510 25 H 5.064607 5.160918 3.498343 3.934898 2.813152 26 C 6.418869 6.624659 3.522078 4.799898 4.761068 27 C 6.241486 6.291802 3.828191 4.784284 4.288062 28 H 2.143034 1.082423 6.339068 7.242936 6.412588 29 H 3.865426 3.383221 4.364470 5.599293 4.702126 30 H 2.151428 3.389770 2.564425 3.326924 3.205868 31 H 7.169028 7.251613 4.532651 5.867018 5.844735 32 H 6.953155 7.331708 3.391936 4.427470 4.658692 33 H 6.094036 5.908058 4.479237 5.568119 4.899985 34 H 4.941400 4.995132 3.561858 5.261172 5.090661 35 H 5.446601 5.911432 2.785601 4.501720 4.858787 36 H 3.390244 2.148893 6.103791 7.218304 6.217290 37 H 1.081962 2.146068 4.989649 5.655400 5.191214 38 H 7.232877 7.270132 4.602544 5.282519 4.788680 39 O 6.684423 7.512612 2.895246 1.697992 2.277542 40 O 6.295005 7.406327 2.468591 1.727990 3.261449 41 C 7.758859 8.651065 3.602820 2.619082 3.617105 42 C 7.343443 8.338848 3.086504 2.583197 3.959887 43 H 8.433216 9.389567 4.473410 3.176490 4.173074 44 H 8.401846 9.181569 4.160116 3.484891 4.264027 45 H 8.226905 9.279793 4.069925 3.537058 4.975526 46 H 7.201804 8.096371 2.837869 2.990510 4.198712 11 12 13 14 15 11 C 0.000000 12 C 2.711500 0.000000 13 C 5.936676 5.093974 0.000000 14 C 6.886923 6.341602 1.401229 0.000000 15 C 6.494362 5.355448 1.397074 2.386235 0.000000 16 C 8.117048 7.524807 2.435746 1.389576 2.764046 17 C 7.784407 6.712294 2.438195 2.770883 1.391235 18 C 8.518033 7.688711 2.821356 2.409067 2.405036 19 H 6.818563 6.522099 2.141430 1.081855 3.367209 20 H 6.101793 4.688995 2.143647 3.373095 1.085472 21 H 8.906372 8.468590 3.413762 2.148116 3.848287 22 H 8.356194 7.143449 3.414638 3.854435 2.150425 23 H 9.547832 8.724899 3.906758 3.393852 3.391471 24 H 3.326186 1.093202 4.671358 5.857783 5.080520 25 H 3.554752 1.088349 5.253321 6.596820 5.230411 26 C 1.535506 2.467198 6.573789 7.564053 7.174757 27 C 2.455326 1.537357 6.495950 7.666539 6.854226 28 H 6.487450 6.576229 7.139915 8.113369 6.471830 29 H 3.253206 3.091919 6.626370 7.878421 6.484886 30 H 4.217748 4.376378 3.300877 4.191537 3.324191 31 H 2.178794 3.439537 7.637580 8.593417 8.246180 32 H 2.164881 2.768084 6.288873 7.168166 7.057199 33 H 2.757369 2.172491 7.149284 8.371845 7.355718 34 H 1.092298 3.244872 6.651023 7.643501 7.052074 35 H 1.088936 3.603980 5.958118 6.720469 6.680400 36 H 5.403246 5.365459 7.715527 8.904831 7.223630 37 H 6.037119 6.200985 5.166494 5.916807 4.618123 38 H 3.428721 2.174949 7.051434 8.209110 7.430410 39 O 4.811958 3.416483 3.264104 4.105099 4.114785 40 O 4.850010 4.711354 2.638767 2.836699 3.978046 41 C 5.319597 4.429134 4.035496 4.478756 5.132801 42 C 4.860178 4.759309 3.895804 4.103784 5.186291 43 H 6.387973 5.369404 4.154793 4.367816 5.243305 44 H 5.343972 4.439625 5.058751 5.567005 6.087227 45 H 5.751982 5.834910 4.542732 4.430426 5.901073 46 H 4.028788 4.359435 4.544589 4.900719 5.761988 16 17 18 19 20 16 C 0.000000 17 C 2.399463 0.000000 18 C 1.390002 1.388187 0.000000 19 H 2.143965 3.852732 3.387738 0.000000 20 H 3.849420 2.141311 3.383342 4.267661 0.000000 21 H 1.084255 3.382615 2.146283 2.470167 4.933654 22 H 3.383531 1.083571 2.146095 4.936288 2.464459 23 H 2.151800 2.150572 1.085403 4.285167 4.281227 24 H 7.086472 6.458750 7.348075 5.969440 4.526306 25 H 7.659313 6.515209 7.628572 6.938894 4.394996 26 C 8.868219 8.537663 9.304945 7.436963 6.720614 27 C 8.906988 8.216026 9.153568 7.719305 6.212266 28 H 8.461733 6.889141 7.901742 8.785237 5.874123 29 H 8.823089 7.596375 8.702158 8.245112 5.684670 30 H 4.933877 4.214699 4.947812 4.655305 3.180186 31 H 9.902412 9.601529 10.360396 8.420472 7.783628 32 H 8.522865 8.430872 9.087869 6.921350 6.722144 33 H 9.551485 8.670640 9.688392 8.504196 6.622311 34 H 8.799182 8.286424 9.090210 7.657004 6.575582 35 H 7.957551 7.922552 8.497847 6.518495 6.455445 36 H 9.559985 8.005134 9.155770 9.457116 6.410355 37 H 6.173541 4.929505 5.725156 6.584929 4.360267 38 H 9.467855 8.800113 9.734620 8.227434 6.782060 39 O 5.379415 5.392365 5.926176 4.034516 4.055272 40 O 4.213804 5.060136 5.157608 2.318331 4.397394 41 C 5.782577 6.310755 6.587921 4.066912 5.273151 42 C 5.460086 6.321943 6.438644 3.464421 5.480675 43 H 5.544920 6.267836 6.397269 3.922126 5.516593 44 H 6.873543 7.308750 7.651739 5.142087 6.108138 45 H 5.692579 6.908601 6.822031 3.583866 6.329553 46 H 6.276907 6.976170 7.198154 4.311274 5.923091 21 22 23 24 25 21 H 0.000000 22 H 4.280258 0.000000 23 H 2.475922 2.477497 0.000000 24 H 7.994829 6.978502 8.403285 0.000000 25 H 8.665316 6.790434 8.614874 1.763646 0.000000 26 C 9.665475 9.115284 10.368851 2.898270 3.423940 27 C 9.805538 8.658954 10.199839 2.188531 2.223131 28 H 9.352832 6.662258 8.432770 7.383002 6.141003 29 H 9.800581 7.750304 9.603483 4.161922 2.840213 30 H 5.808258 4.687436 5.827344 4.696327 4.491474 31 H 10.675281 10.169316 11.420986 3.908837 4.301156 32 H 9.257787 9.102544 10.168109 2.775101 3.831205 33 H 10.484446 9.012385 10.703493 3.067876 2.455130 34 H 9.614230 8.760202 10.082489 4.076249 3.860474 35 H 8.648204 8.587110 9.517659 4.022667 4.501664 36 H 10.534236 7.887118 9.871261 6.362297 4.874582 37 H 6.993320 4.924353 6.275068 6.732284 5.993467 38 H 10.356476 9.242670 10.785959 2.431004 2.712817 39 O 6.145665 6.162803 6.983440 2.455481 3.931124 40 O 4.758791 6.050986 6.196148 4.119779 5.380225 41 C 6.350447 7.188941 7.620043 3.461230 5.121801 42 C 5.922038 7.289897 7.469919 4.027311 5.582952 43 H 6.010636 7.164197 7.366005 4.362281 5.953515 44 H 7.439029 8.142469 8.686799 3.448785 5.200164 45 H 5.963669 7.928346 7.793336 5.090316 6.672371 46 H 6.778172 7.900971 8.248449 3.775486 5.311448 26 27 28 29 30 26 C 0.000000 27 C 1.531191 0.000000 28 H 7.663918 7.308810 0.000000 29 H 3.870123 3.256926 4.274118 0.000000 30 H 5.435485 5.496481 4.283402 4.295969 0.000000 31 H 1.088833 2.188180 8.247354 4.351814 6.336839 32 H 1.092997 2.160510 8.397180 4.788808 5.665645 33 H 2.156445 1.092826 6.858700 2.613349 5.728473 34 H 2.176580 2.823484 5.963347 2.696330 4.461636 35 H 2.224023 3.430389 6.920721 4.176074 4.292868 36 H 6.268421 5.709873 2.472166 2.461184 4.951309 37 H 7.343170 7.228891 2.470948 4.947379 2.474548 38 H 2.186402 1.089001 8.272430 4.183591 6.433393 39 O 4.656579 4.499405 8.531948 6.196032 4.897071 40 O 5.262547 5.687297 8.384953 6.799337 4.169072 41 C 5.044700 5.209886 9.685853 7.255717 5.819920 42 C 4.908128 5.455546 9.366203 7.202741 5.277895 43 H 6.134263 6.229647 10.393137 8.194017 6.463547 44 H 4.766422 4.938807 10.240108 7.403504 6.553624 45 H 5.790179 6.450248 10.289018 8.244227 6.115267 46 H 4.029848 4.799668 9.147370 6.685185 5.233415 31 32 33 34 35 31 H 0.000000 32 H 1.762142 0.000000 33 H 2.471143 3.055983 0.000000 34 H 2.453492 3.064894 2.686296 0.000000 35 H 2.685079 2.474861 3.816968 1.770204 0.000000 36 H 6.678551 7.181618 4.998556 4.685476 6.117744 37 H 8.115691 7.800297 7.140160 5.881773 6.203037 38 H 2.602729 2.477032 1.759829 3.844675 4.310775 39 O 5.675319 4.052777 5.456796 5.775939 5.028412 40 O 6.215425 4.648953 6.564631 5.817658 4.568081 41 C 5.945448 4.194811 6.254760 6.376693 5.311914 42 C 5.762057 4.067884 6.448618 5.925358 4.559850 43 H 7.032545 5.280814 7.266500 7.437237 6.357466 44 H 5.553959 3.822773 6.024117 6.403889 5.394288 45 H 6.555567 4.885237 7.454128 6.814363 5.317250 46 H 4.800769 3.159029 5.776631 5.106528 3.655785 36 37 38 39 40 36 H 0.000000 37 H 4.284413 0.000000 38 H 6.593220 8.211141 0.000000 39 O 8.125791 7.197982 4.647150 0.000000 40 O 8.474142 6.569852 6.152794 2.421348 0.000000 41 C 9.286442 8.227664 5.254318 1.412720 2.321719 42 C 9.148344 7.738824 5.732865 2.342302 1.397269 43 H 10.134584 8.809730 6.218671 2.059757 2.769149 44 H 9.592765 8.966030 4.791722 2.059423 3.265445 45 H 10.164515 8.544035 6.681547 3.283302 2.055601 46 H 8.739435 7.698578 5.121452 2.794190 2.064217 41 42 43 44 45 41 C 0.000000 42 C 1.526273 0.000000 43 H 1.095781 2.167637 0.000000 44 H 1.092986 2.192241 1.776411 0.000000 45 H 2.186881 1.093216 2.413889 2.715692 0.000000 46 H 2.167075 1.100833 3.053879 2.412150 1.775072 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2831549 0.1974245 0.1287676 Leave Link 202 at Wed Mar 14 01:00:57 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2345.4902720722 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036457266 Hartrees. Nuclear repulsion after empirical dispersion term = 2345.4866263456 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3707 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 249 GePol: Fraction of low-weight points (<1% of avg) = 6.72% GePol: Cavity surface area = 399.395 Ang**2 GePol: Cavity volume = 505.496 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084082693 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2345.4782180763 Hartrees. Leave Link 301 at Wed Mar 14 01:00:57 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= 61075 NPrTT= 188181 LenC2= 52405 LenP2D= 111998. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.75D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 01:01:01 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 01:01:01 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 0.000135 0.000122 Rot= 1.000000 0.000020 -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= -1555.75270825883 Leave Link 401 at Wed Mar 14 01:01:11 2018, MaxMem= 3087007744 cpu: 118.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-14 for 1629 1380. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3509. Iteration 1 A^-1*A deviation from orthogonality is 6.24D-09 for 2190 2117. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 192. Iteration 2 A*A^-1 deviation from orthogonality is 1.05D-14 for 1991 177. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2747. Iteration 2 A^-1*A deviation from orthogonality is 1.24D-15 for 1918 26. E= -1556.37473226411 DIIS: error= 4.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37473226411 IErMin= 1 ErrMin= 4.05D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-05 BMatP= 8.94D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=1.33D-03 OVMax= 1.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -1556.37485650911 Delta-E= -0.000124245000 Rises=F Damp=F DIIS: error= 8.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37485650911 IErMin= 2 ErrMin= 8.57D-05 ErrMax= 8.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 8.94D-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= 0.272 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=1.91D-04 DE=-1.24D-04 OVMax= 7.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 1.00D+00 1.10D+00 E= -1556.37486366866 Delta-E= -0.000007159545 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37486366866 IErMin= 3 ErrMin= 5.29D-05 ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-07 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.387D+00 0.666D+00 Coeff: -0.532D-01 0.387D+00 0.666D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=9.98D-05 DE=-7.16D-06 OVMax= 4.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.11D+00 9.49D-01 E= -1556.37486464617 Delta-E= -0.000000977514 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37486464617 IErMin= 4 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 9.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02-0.847D-01 0.316D+00 0.770D+00 Coeff: -0.119D-02-0.847D-01 0.316D+00 0.770D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.65D-07 MaxDP=4.12D-05 DE=-9.78D-07 OVMax= 2.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.11D+00 1.11D+00 8.64D-01 E= -1556.37486495540 Delta-E= -0.000000309234 Rises=F Damp=F DIIS: error= 5.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37486495540 IErMin= 5 ErrMin= 5.94D-06 ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.604D-01 0.824D-01 0.308D+00 0.667D+00 Coeff: 0.299D-02-0.604D-01 0.824D-01 0.308D+00 0.667D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=9.92D-06 DE=-3.09D-07 OVMax= 4.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.11D+00 1.13D+00 9.22D-01 8.50D-01 E= -1556.37486497198 Delta-E= -0.000000016578 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37486497198 IErMin= 6 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.135D-01-0.330D-02 0.314D-01 0.238D+00 0.746D+00 Coeff: 0.122D-02-0.135D-01-0.330D-02 0.314D-01 0.238D+00 0.746D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=2.20D-06 DE=-1.66D-08 OVMax= 1.00D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.73D-08 CP: 1.00D+00 1.11D+00 1.14D+00 9.27D-01 9.22D-01 CP: 9.65D-01 E= -1556.37486497339 Delta-E= -0.000000001408 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37486497339 IErMin= 7 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-11 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-04 0.190D-02-0.938D-02-0.206D-01 0.955D-02 0.223D+00 Coeff-Com: 0.796D+00 Coeff: 0.870D-04 0.190D-02-0.938D-02-0.206D-01 0.955D-02 0.223D+00 Coeff: 0.796D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=1.21D-06 DE=-1.41D-09 OVMax= 2.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.11D+00 1.14D+00 9.29D-01 9.36D-01 CP: 1.04D+00 9.81D-01 E= -1556.37486497360 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37486497360 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 8.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-04 0.233D-02-0.469D-02-0.139D-01-0.174D-01 0.463D-01 Coeff-Com: 0.414D+00 0.573D+00 Coeff: -0.710D-04 0.233D-02-0.469D-02-0.139D-01-0.174D-01 0.463D-01 Coeff: 0.414D+00 0.573D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=5.01D-07 DE=-2.11D-10 OVMax= 9.06D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37486497 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0037 KE= 1.550692048730D+03 PE=-8.349119907482D+03 EE= 2.896574775702D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.28 (included in total energy above) Leave Link 502 at Wed Mar 14 01:21:08 2018, MaxMem= 3087007744 cpu: 14293.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 01:21:08 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.47322985D+02 Leave Link 801 at Wed Mar 14 01:21:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 01:21:10 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 Wed Mar 14 01:21:10 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 01:21:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 01:21:11 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= 61075 NPrTT= 188181 LenC2= 52405 LenP2D= 111998. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Wed Mar 14 01:21:37 2018, MaxMem= 3087007744 cpu: 314.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 01:21:37 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 Wed Mar 14 01:27:27 2018, MaxMem= 3087007744 cpu: 4199.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.14503972D+00 1.49197133D+00 6.92283185D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000007326 -0.000066610 0.000066177 2 6 -0.000026952 -0.000064372 -0.000038696 3 6 -0.000099734 0.000006605 0.000025204 4 6 -0.000184450 -0.000047531 -0.000162684 5 6 -0.000090522 -0.000023846 -0.000051904 6 6 -0.000174763 -0.000083665 -0.000232265 7 6 -0.000269759 -0.000008434 -0.000160449 8 8 -0.000029819 -0.000118631 0.000005708 9 14 0.000205766 -0.000122327 -0.000086289 10 1 0.000018981 -0.000023103 -0.000010738 11 6 0.000004876 0.000076812 0.000094759 12 6 0.000051313 -0.000062336 0.000051623 13 6 -0.000188440 0.000088857 0.000058880 14 6 -0.000426188 0.000437452 0.000076909 15 6 -0.000415299 0.000387208 0.000008163 16 6 0.000232049 -0.000090431 0.000327345 17 6 0.000110094 -0.000077528 0.000262023 18 6 -0.000345520 0.000810109 0.000168894 19 1 -0.000025322 0.000031783 -0.000008802 20 1 -0.000133329 0.000009553 0.000052284 21 1 0.000393188 0.000030420 -0.000171815 22 1 0.000067921 -0.000053625 0.000017957 23 1 0.001220977 -0.000799964 -0.000060243 24 1 0.000000158 -0.000002078 -0.000000770 25 1 0.000001445 0.000006262 -0.000012584 26 6 0.000031303 0.000019128 0.000144954 27 6 0.000077020 -0.000017890 0.000130209 28 1 -0.000019671 0.000017403 -0.000004680 29 1 0.000070095 -0.000030470 -0.000008427 30 1 -0.000023186 0.000000438 -0.000004997 31 1 0.000027948 -0.000007722 0.000025110 32 1 0.000000507 0.000000112 0.000004439 33 1 0.000004073 -0.000002091 0.000006655 34 1 0.000000313 0.000005008 0.000006308 35 1 -0.000008524 0.000002829 0.000025702 36 1 0.000016096 0.000002323 -0.000003563 37 1 -0.000089380 0.000036685 0.000000281 38 1 0.000020139 -0.000025966 -0.000012724 39 8 0.000025023 0.000044088 -0.000121126 40 8 0.000033116 -0.000146824 -0.000098349 41 6 -0.000041778 -0.000021464 -0.000155077 42 6 -0.000034388 -0.000076239 -0.000132380 43 1 -0.000002415 -0.000006951 -0.000002888 44 1 0.000016248 -0.000015677 -0.000013238 45 1 -0.000005586 -0.000013010 -0.000001124 46 1 -0.000000949 -0.000004289 -0.000003773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220977 RMS 0.000184949 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 01:27:27 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 Pt 71 Step number 1 out of a maximum of 500 Point Number: 71 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757692 -0.052181 0.348500 2 6 1.672747 1.733491 0.392697 3 6 2.787773 2.489212 0.030754 4 6 0.506155 2.359758 0.818717 5 6 2.734881 3.870808 0.102938 6 6 0.460884 3.745676 0.890689 7 6 1.572082 4.497299 0.537241 8 8 0.406602 -0.658570 0.757928 9 14 -0.916534 -1.169375 -0.372505 10 1 -0.289178 -0.232128 -1.415941 11 6 3.066789 -0.670307 1.433759 12 6 2.450938 -0.679922 -1.206860 13 6 -2.556070 -0.188333 -0.408871 14 6 -3.718623 -0.597340 0.257932 15 6 -2.644604 0.968082 -1.187769 16 6 -4.909167 0.110291 0.144859 17 6 -3.828250 1.690244 -1.301789 18 6 -4.967565 1.258348 -0.636589 19 1 -3.678812 -1.489246 0.868938 20 1 -1.764597 1.306781 -1.725468 21 1 -5.795675 -0.232383 0.666670 22 1 -3.863773 2.584205 -1.913097 23 1 -5.896188 1.813377 -0.724356 24 1 1.789137 -1.489401 -1.526005 25 1 2.447949 0.080814 -1.985176 26 6 3.748107 -1.759532 0.592823 27 6 3.845478 -1.207395 -0.832031 28 1 1.533480 5.577433 0.596072 29 1 3.696408 2.003760 -0.308738 30 1 -0.358616 1.766426 1.089763 31 1 4.724067 -2.016963 1.001221 32 1 3.136424 -2.665334 0.596065 33 1 4.576135 -0.395133 -0.857363 34 1 3.761212 0.146082 1.644471 35 1 2.645496 -1.017386 2.376007 36 1 3.598090 4.459502 -0.178021 37 1 -0.444789 4.235911 1.222453 38 1 4.173027 -1.965418 -1.541985 39 8 -0.437106 -2.502332 -1.308748 40 8 -1.485679 -2.240718 0.858042 41 6 -0.696439 -3.756860 -0.713197 42 6 -0.844803 -3.479915 0.780389 43 1 -1.624606 -4.174595 -1.119078 44 1 0.120599 -4.448834 -0.932829 45 1 -1.432663 -4.250585 1.285967 46 1 0.146209 -3.439867 1.258014 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26643 NET REACTION COORDINATE UP TO THIS POINT = 19.02244 # 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 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 14 01:27:28 2018, MaxMem= 3087007744 cpu: 5.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.757847 -0.053561 0.349256 2 6 0 1.669749 1.731945 0.391014 3 6 0 2.785118 2.489048 0.032638 4 6 0 0.499648 2.356822 0.810461 5 6 0 2.729003 3.870744 0.101784 6 6 0 0.451183 3.742839 0.879497 7 6 0 1.562570 4.495918 0.529417 8 8 0 0.407222 -0.661955 0.757682 9 14 0 -0.915106 -1.170273 -0.373511 10 1 0 -0.287083 -0.232800 -1.416603 11 6 0 3.066361 -0.667787 1.437433 12 6 0 2.454140 -0.682896 -1.204286 13 6 0 -2.552962 -0.184144 -0.404108 14 6 0 -3.714824 -0.591434 0.264770 15 6 0 -2.641124 0.973139 -1.181901 16 6 0 -4.903674 0.115723 0.151341 17 6 0 -3.823297 1.695246 -1.295830 18 6 0 -4.961333 1.262745 -0.631245 19 1 0 -3.675404 -1.483565 0.875382 20 1 0 -1.761720 1.311167 -1.720453 21 1 0 -5.788997 -0.228077 0.671785 22 1 0 -3.858114 2.588321 -1.908165 23 1 0 -5.887892 1.810851 -0.726560 24 1 0 1.793218 -1.493024 -1.523647 25 1 0 2.452188 0.076957 -1.983529 26 6 0 3.749689 -1.758361 0.599674 27 6 0 3.848532 -1.209090 -0.826332 28 1 0 1.520951 5.576218 0.585136 29 1 0 3.696736 2.004601 -0.301372 30 1 0 -0.365745 1.762421 1.077779 31 1 0 4.725357 -2.014065 1.010223 32 1 0 3.138731 -2.664648 0.604233 33 1 0 4.578787 -0.396476 -0.852124 34 1 0 3.759698 0.149874 1.646980 35 1 0 2.644415 -1.012839 2.380240 36 1 0 3.592337 4.460621 -0.176568 37 1 0 -0.457937 4.232055 1.204886 38 1 0 4.177754 -1.968525 -1.534183 39 8 0 -0.437156 -2.501748 -1.312879 40 8 0 -1.485271 -2.244549 0.854290 41 6 0 -0.697558 -3.757685 -0.720623 42 6 0 -0.846030 -3.484339 0.773674 43 1 0 -1.625910 -4.173714 -1.127912 44 1 0 0.119037 -4.449742 -0.941996 45 1 0 -1.435032 -4.255692 1.277001 46 1 0 0.144934 -3.446879 1.251630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788165 0.000000 3 C 2.760506 1.394878 0.000000 4 C 2.757846 1.391238 2.417822 0.000000 5 C 4.050254 2.404191 1.384563 2.786432 0.000000 6 C 4.049837 2.401503 2.781442 1.388582 2.410324 7 C 4.557230 2.769511 2.401862 2.405103 1.390783 8 O 1.536601 2.731149 4.013589 3.020652 5.134805 9 Si 2.985651 3.960914 5.219889 3.980416 6.238372 10 H 2.707789 3.310120 4.352835 3.504982 5.314259 11 C 1.809313 2.967193 3.466721 4.016138 4.742999 12 C 1.815043 2.998617 3.420637 4.137527 4.745209 13 C 4.378091 4.704775 5.985967 4.153326 6.678113 14 C 5.499688 5.865804 7.196701 5.172211 7.839675 15 C 4.769643 4.651180 5.763436 3.968442 6.235561 16 C 6.666610 6.773442 8.047626 5.886668 8.506492 17 C 6.075673 5.746334 6.787202 4.854071 7.044058 18 C 6.916749 6.725802 7.870963 5.753072 8.153542 19 H 5.642866 6.256579 7.630873 5.673081 8.383526 20 H 4.305058 4.050966 5.013429 3.551437 5.480746 21 H 7.555748 7.717086 9.017024 6.800588 9.470035 22 H 6.604127 6.047881 6.921640 5.141460 7.005327 23 H 7.942968 7.640232 8.732551 6.592510 8.898325 24 H 2.362429 3.752545 4.388939 4.684303 5.682229 25 H 2.437422 2.998274 3.161321 4.100801 4.337969 26 C 2.633722 4.068406 4.392313 5.248040 5.742519 27 C 2.662371 3.857293 3.942702 5.158472 5.283887 28 H 5.639695 3.852046 3.381419 3.385017 2.145148 29 H 2.901488 2.159262 1.085033 3.403175 2.140451 30 H 2.887591 2.148444 3.398271 1.083364 3.869762 31 H 3.617537 4.873679 4.999822 6.082858 6.280260 32 H 2.964731 4.640409 5.197340 5.676481 6.567471 33 H 3.085224 3.812882 3.510883 5.194632 4.747717 34 H 2.394343 2.906593 3.004603 4.024712 4.158707 35 H 2.414771 3.527157 4.218323 4.291718 5.389611 36 H 4.900987 3.385877 2.140670 3.868452 1.082026 37 H 4.899827 3.382305 3.863890 2.142205 3.391750 38 H 3.615298 4.867232 4.925883 6.142837 6.234768 39 O 3.684339 5.026575 6.091101 5.384410 7.254963 40 O 3.946302 5.097183 6.427929 5.011430 7.464796 41 C 4.571016 6.080782 7.191530 6.415973 8.403011 42 C 4.327880 5.803894 7.029632 5.994277 8.205458 43 H 5.532405 6.931473 8.074431 7.136048 9.229882 44 H 4.866153 6.511135 7.496980 7.038841 8.782477 45 H 5.358460 6.802678 8.052926 6.905504 9.206480 46 H 3.863985 5.466804 6.609973 5.831243 7.845201 6 7 8 9 10 6 C 0.000000 7 C 1.387395 0.000000 8 O 4.406697 5.290613 0.000000 9 Si 5.251232 6.249790 1.812880 0.000000 10 H 4.650034 5.437737 2.322445 1.536655 0.000000 11 C 5.157914 5.454332 2.744652 4.402737 4.424966 12 C 5.285936 5.533601 2.835424 3.504218 2.786031 13 C 5.108202 6.301750 3.215703 1.912056 2.482281 14 C 6.043130 7.334989 4.152012 2.929314 3.834716 15 C 4.634972 5.745400 3.965845 2.868248 2.655350 16 C 6.508508 7.819294 5.401671 4.223498 4.888029 17 C 5.214966 6.338995 5.260285 4.185624 4.029486 18 C 6.142356 7.373049 5.869836 4.728420 4.970116 19 H 6.659132 7.956776 4.166142 3.045839 4.277655 20 H 4.191624 5.124008 3.839098 2.947635 2.156551 21 H 7.399403 8.739676 6.211985 5.072987 5.884934 22 H 5.260609 6.242158 5.988666 5.014328 4.577403 23 H 6.818788 8.018506 6.924320 5.808644 6.001811 24 H 5.915270 6.335274 2.795733 2.960067 2.434600 25 H 5.063559 5.160769 3.498872 3.935276 2.814420 26 C 6.420409 6.626043 3.521244 4.801380 4.763218 27 C 6.242871 6.293711 3.827672 4.785269 4.290091 28 H 2.142972 1.082536 6.339161 7.236609 6.404735 29 H 3.866463 3.384012 4.364976 5.599474 4.703245 30 H 2.151451 3.389853 2.564671 3.317941 3.195159 31 H 7.171304 7.253570 4.531917 5.868690 5.846961 32 H 6.953745 7.332365 3.390496 4.429755 4.661959 33 H 6.096684 5.911154 4.479275 5.568724 4.901236 34 H 4.944158 4.996441 3.562163 5.261079 5.090031 35 H 5.447841 5.911205 2.785830 4.503123 4.859852 36 H 3.390772 2.149330 6.103979 7.215455 6.214160 37 H 1.082455 2.146702 4.989972 5.646723 5.180379 38 H 7.234146 7.272322 4.601813 5.284088 4.791799 39 O 6.677614 7.507349 2.895693 1.698139 2.276271 40 O 6.292797 7.404645 2.468900 1.728194 3.261862 41 C 7.754860 8.648279 3.604091 2.619640 3.616309 42 C 7.343437 8.339395 3.088163 2.583739 3.960081 43 H 8.427088 9.384864 4.474544 3.177267 4.172122 44 H 8.399199 9.180070 4.161645 3.485333 4.262956 45 H 8.227534 9.280904 4.071675 3.537559 4.975636 46 H 7.205853 8.100575 2.840526 2.991272 4.199573 11 12 13 14 15 11 C 0.000000 12 C 2.711775 0.000000 13 C 5.933125 5.095107 0.000000 14 C 6.882256 6.342130 1.401145 0.000000 15 C 6.490681 5.357674 1.397154 2.386122 0.000000 16 C 8.111065 7.524158 2.433987 1.387912 2.762577 17 C 7.779592 6.713431 2.437422 2.770585 1.389947 18 C 8.511771 7.687857 2.818746 2.407199 2.402179 19 H 6.814162 6.522071 2.141370 1.081803 3.367127 20 H 6.099088 4.692142 2.143544 3.372776 1.085197 21 H 8.899266 8.466157 3.410484 2.144734 3.845540 22 H 8.351264 7.144288 3.413528 3.853962 2.148799 23 H 9.539663 8.719891 3.899454 3.387615 3.383874 24 H 3.327147 1.093214 4.675020 5.860873 5.085483 25 H 3.554551 1.088393 5.254927 6.598002 5.233314 26 C 1.535620 2.467660 6.573367 7.562595 7.174789 27 C 2.455490 1.537550 6.496762 7.666574 6.855960 28 H 6.488629 6.576426 7.124404 8.096660 6.452412 29 H 3.249996 3.095470 6.622679 7.873445 6.481335 30 H 4.220737 4.374832 3.281619 4.173481 3.302495 31 H 2.178816 3.440129 7.636941 8.591638 8.245838 32 H 2.164928 2.768889 6.290073 7.168310 7.059071 33 H 2.757374 2.172597 7.148961 8.370749 7.356066 34 H 1.092334 3.244642 6.645916 7.637311 7.046336 35 H 1.089030 3.604705 5.954163 6.715111 6.676068 36 H 5.402057 5.367258 7.706511 8.894529 7.213131 37 H 6.040133 6.200084 5.145950 5.895521 4.591687 38 H 3.428938 2.175436 7.054334 8.211298 7.434688 39 O 4.816873 3.417545 3.267076 4.108697 4.116974 40 O 4.852173 4.711205 2.639848 2.837469 3.979395 41 C 5.326515 4.429612 4.038923 4.483307 5.135263 42 C 4.866245 4.759363 3.897701 4.105833 5.188039 43 H 6.394523 5.370145 4.159325 4.374455 5.246301 44 H 5.352718 4.439666 5.062038 5.571474 6.089638 45 H 5.758588 5.835008 4.544601 4.432703 5.902672 46 H 4.036411 4.359308 4.545938 4.901550 5.763745 16 17 18 19 20 16 C 0.000000 17 C 2.399252 0.000000 18 C 1.389757 1.387031 0.000000 19 H 2.142569 3.852385 3.386112 0.000000 20 H 3.847671 2.139608 3.380272 4.267443 0.000000 21 H 1.082985 3.381516 2.146034 2.466774 4.930622 22 H 3.383564 1.083397 2.145873 4.935764 2.461956 23 H 2.147756 2.144757 1.080748 4.279544 4.273500 24 H 7.088160 6.462369 7.349463 5.971705 4.532086 25 H 7.659496 6.517170 7.628568 6.939451 4.398807 26 C 8.865320 8.536420 9.301836 7.435291 6.721654 27 C 8.905733 8.216603 9.152144 7.718859 6.214988 28 H 8.442807 6.867384 7.880712 8.770797 5.855111 29 H 8.817021 7.591808 8.696052 8.240176 5.682375 30 H 4.915557 4.194425 4.928475 4.640176 3.159506 31 H 9.899087 9.599810 10.356827 8.418575 7.784338 32 H 8.521493 8.431414 9.086355 6.921049 6.725004 33 H 9.549155 8.669902 9.685850 8.502806 6.623599 34 H 8.791593 8.279500 9.082134 7.651420 6.570712 35 H 7.950804 7.916976 8.490861 6.513547 6.452187 36 H 9.548187 7.993227 9.143217 9.447751 6.400670 37 H 6.149693 4.900472 5.698135 6.567266 4.334633 38 H 9.468761 8.803230 9.735467 8.228809 6.787373 39 O 5.380045 5.392680 5.924881 4.038742 4.056958 40 O 4.213134 5.060767 5.156639 2.318669 4.398731 41 C 5.784032 6.311542 6.587297 4.072644 5.274975 42 C 5.460057 6.322584 6.437726 3.466815 5.482338 43 H 5.547927 6.269083 6.397407 3.930715 5.518466 44 H 6.875063 7.309451 7.651094 5.147704 6.109936 45 H 5.692790 6.909192 6.821242 3.586817 6.330985 46 H 6.276242 6.976952 7.197204 4.311746 5.925168 21 22 23 24 25 21 H 0.000000 22 H 4.279784 0.000000 23 H 2.474344 2.473995 0.000000 24 H 7.994373 6.981603 8.399428 0.000000 25 H 8.663767 6.792093 8.610650 1.763681 0.000000 26 C 9.660927 9.113812 10.362488 2.899427 3.424155 27 C 9.802485 8.659277 10.194506 2.188877 2.223241 28 H 9.334489 6.639157 8.413649 7.382091 6.140612 29 H 9.793417 7.745854 9.596010 4.165419 2.845059 30 H 5.791250 4.668470 5.809655 4.693236 4.489225 31 H 10.670330 10.167345 11.414353 3.910169 4.301421 32 H 9.254500 9.102838 10.162727 2.776865 3.832003 33 H 10.480534 9.011411 10.697637 3.068021 2.454922 34 H 9.605802 8.753064 10.073159 4.076644 3.859468 35 H 8.640434 8.581471 9.509243 4.024357 4.501898 36 H 10.522025 7.874843 9.858931 6.363751 4.876634 37 H 6.971167 4.894297 6.251170 6.729719 5.991632 38 H 10.355269 9.245533 10.782077 2.431507 2.713575 39 O 6.144158 6.161666 6.975156 2.456932 3.930368 40 O 4.756209 6.051295 6.190996 4.119207 5.380166 41 C 6.349778 7.188266 7.612371 3.460853 5.120576 42 C 5.920013 7.289863 7.463921 4.025997 5.582404 43 H 6.011510 7.163564 7.358029 4.362699 5.952408 44 H 7.438522 8.141594 8.678977 3.447229 5.198018 45 H 5.961961 7.928248 7.787501 5.088965 6.671834 46 H 6.775577 7.901414 8.243298 3.773136 5.311035 26 27 28 29 30 26 C 0.000000 27 C 1.531327 0.000000 28 H 7.665738 7.310969 0.000000 29 H 3.869700 3.259821 4.275088 0.000000 30 H 5.437030 5.496876 4.283382 4.297029 0.000000 31 H 1.088973 2.188547 8.249928 4.350634 6.339222 32 H 1.092999 2.160782 8.398181 4.788880 5.666086 33 H 2.156351 1.092830 6.862153 2.616585 5.730075 34 H 2.176766 2.823463 5.965292 2.690735 4.465823 35 H 2.224377 3.430819 6.921000 4.171735 4.296456 36 H 6.269214 5.712569 2.472932 2.461403 4.951776 37 H 7.345440 7.230324 2.471206 4.948906 2.474621 38 H 2.186494 1.089120 8.274857 4.187712 6.433171 39 O 4.662634 4.502757 8.525853 6.198338 4.889119 40 O 5.263650 5.687365 8.382971 6.800295 4.166424 41 C 5.051582 5.212815 9.682382 7.258755 5.815146 42 C 4.912220 5.456710 9.366527 7.205616 5.277466 43 H 6.141299 6.232934 10.387417 8.196664 6.456841 44 H 4.775135 4.942099 10.238035 7.407353 6.550227 45 H 5.794546 6.451499 10.289944 8.247276 6.115615 46 H 4.033658 4.800236 9.151717 6.689226 5.237158 31 32 33 34 35 31 H 0.000000 32 H 1.762234 0.000000 33 H 2.471115 3.056033 0.000000 34 H 2.453688 3.065037 2.686061 0.000000 35 H 2.685092 2.475282 3.817051 1.770149 0.000000 36 H 6.679353 7.182260 5.002084 4.683575 6.115112 37 H 8.119018 7.801366 7.143051 5.886263 6.206043 38 H 2.603064 2.477292 1.759934 3.844760 4.311285 39 O 5.682093 4.060642 5.459317 5.779744 5.035083 40 O 6.216859 4.649774 6.565060 5.819906 4.571645 41 C 5.953490 4.203223 6.257382 6.382921 5.321495 42 C 5.766976 4.071722 6.450329 5.931517 4.568651 43 H 7.040902 5.289556 7.269240 7.442997 6.366627 44 H 5.564339 3.833528 6.027140 6.411994 5.406208 45 H 6.560979 4.889104 7.456053 6.821371 5.326829 46 H 4.805362 3.161301 5.778390 5.114631 3.666840 36 37 38 39 40 36 H 0.000000 37 H 4.285485 0.000000 38 H 6.596950 8.212145 0.000000 39 O 8.124198 7.189136 4.650882 0.000000 40 O 8.473728 6.566942 6.152304 2.421016 0.000000 41 C 9.286535 8.221979 5.256581 1.412782 2.321729 42 C 9.150106 7.738171 5.732565 2.342299 1.397214 43 H 10.133454 8.801310 6.221771 2.059810 2.769582 44 H 9.593970 8.961897 4.793778 2.059511 3.265475 45 H 10.166681 8.544107 6.681112 3.283223 2.055701 46 H 8.743734 7.702706 5.119563 2.794425 2.064230 41 42 43 44 45 41 C 0.000000 42 C 1.526331 0.000000 43 H 1.095811 2.167829 0.000000 44 H 1.093058 2.192460 1.776400 0.000000 45 H 2.186866 1.093274 2.413869 2.716014 0.000000 46 H 2.167066 1.100843 3.053916 2.412136 1.775138 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2829786 0.1978519 0.1288695 Leave Link 202 at Wed Mar 14 01:27:29 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2345.9248640238 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036478761 Hartrees. Nuclear repulsion after empirical dispersion term = 2345.9212161477 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3711 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.51D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 251 GePol: Fraction of low-weight points (<1% of avg) = 6.76% GePol: Cavity surface area = 399.184 Ang**2 GePol: Cavity volume = 505.378 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084073229 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2345.9128088248 Hartrees. Leave Link 301 at Wed Mar 14 01:27:29 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= 61075 NPrTT= 188181 LenC2= 52412 LenP2D= 112026. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.75D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 01:27:33 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 01:27:33 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 -0.000015 -0.000036 Rot= 1.000000 0.000036 0.000026 -0.000020 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= -1555.75329060722 Leave Link 401 at Wed Mar 14 01:27:43 2018, MaxMem= 3087007744 cpu: 117.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 833. Iteration 1 A*A^-1 deviation from orthogonality is 9.92D-15 for 2738 833. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-11 for 2372 2368. E= -1556.37482978437 DIIS: error= 1.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37482978437 IErMin= 1 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-05 BMatP= 7.25D-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= 0.691 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=2.31D-03 OVMax= 1.65D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 E= -1556.37491734907 Delta-E= -0.000087564697 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37491734907 IErMin= 2 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 7.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-01 0.106D+01 Coeff: -0.627D-01 0.106D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=1.94D-04 DE=-8.76D-05 OVMax= 6.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 1.06D+00 E= -1556.37492156444 Delta-E= -0.000004215371 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37492156444 IErMin= 2 ErrMin= 4.86D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.460D+00 0.591D+00 Coeff: -0.510D-01 0.460D+00 0.591D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.48D-04 DE=-4.22D-06 OVMax= 4.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.07D+00 8.72D-01 E= -1556.37492294403 Delta-E= -0.000001379591 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37492294403 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02-0.414D-01 0.227D+00 0.821D+00 Coeff: -0.621D-02-0.414D-01 0.227D+00 0.821D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=5.90D-05 DE=-1.38D-06 OVMax= 1.49D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.47D-07 CP: 1.00D+00 1.07D+00 1.00D+00 8.97D-01 E= -1556.37492314524 Delta-E= -0.000000201211 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37492314524 IErMin= 5 ErrMin= 6.50D-06 ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.570D-01 0.488D-01 0.354D+00 0.653D+00 Coeff: 0.148D-02-0.570D-01 0.488D-01 0.354D+00 0.653D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.02D-05 DE=-2.01D-07 OVMax= 4.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.07D+00 1.03D+00 9.76D-01 8.38D-01 E= -1556.37492316588 Delta-E= -0.000000020641 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37492316588 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.154D-01-0.660D-02 0.359D-01 0.213D+00 0.772D+00 Coeff: 0.112D-02-0.154D-01-0.660D-02 0.359D-01 0.213D+00 0.772D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=2.56D-06 DE=-2.06D-08 OVMax= 8.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.88D-08 CP: 1.00D+00 1.07D+00 1.03D+00 9.87D-01 8.94D-01 CP: 1.01D+00 E= -1556.37492316728 Delta-E= -0.000000001401 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37492316728 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-11 BMatP= 9.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03 0.430D-03-0.607D-02-0.187D-01 0.847D-02 0.208D+00 Coeff-Com: 0.808D+00 Coeff: 0.194D-03 0.430D-03-0.607D-02-0.187D-01 0.847D-02 0.208D+00 Coeff: 0.808D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.16D-06 DE=-1.40D-09 OVMax= 3.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.07D+00 1.03D+00 9.87D-01 9.08D-01 CP: 1.08D+00 1.00D+00 E= -1556.37492316749 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37492316749 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 6.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-04 0.212D-02-0.236D-02-0.139D-01-0.212D-01 0.130D-01 Coeff-Com: 0.409D+00 0.614D+00 Coeff: -0.347D-04 0.212D-02-0.236D-02-0.139D-01-0.212D-01 0.130D-01 Coeff: 0.409D+00 0.614D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=3.26D-07 DE=-2.07D-10 OVMax= 1.31D-06 Error on total polarization charges = 0.01677 SCF Done: E(RM062X) = -1556.37492317 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0037 KE= 1.550704177215D+03 PE=-8.350000379315D+03 EE= 2.897008470108D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.28 (included in total energy above) Leave Link 502 at Wed Mar 14 01:47:44 2018, MaxMem= 3087007744 cpu: 14340.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 01:47:44 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.44658881D+02 Leave Link 801 at Wed Mar 14 01:47:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 01:47:44 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 14 01:47:45 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 01:47:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 01:47:45 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= 61075 NPrTT= 188181 LenC2= 52412 LenP2D= 112026. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 298 Leave Link 701 at Wed Mar 14 01:48:11 2018, MaxMem= 3087007744 cpu: 314.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 01:48:11 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 Wed Mar 14 01:54:03 2018, MaxMem= 3087007744 cpu: 4219.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.14061211D+00 1.48985572D+00 6.88257757D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000021850 -0.000102644 0.000103745 2 6 -0.000189907 0.000061568 -0.000010767 3 6 -0.000047629 -0.000009018 0.000063660 4 6 -0.000072793 -0.000136353 -0.000247081 5 6 -0.000290213 0.000074341 0.000023668 6 6 -0.000333745 -0.000012001 -0.000284036 7 6 -0.000132703 -0.000083850 -0.000235054 8 8 0.000102225 -0.000110170 0.000021093 9 14 -0.000033311 0.000014633 -0.000017291 10 1 -0.000026379 0.000020734 0.000011688 11 6 -0.000017230 0.000050081 0.000087798 12 6 0.000108812 -0.000070088 0.000105273 13 6 0.000320436 -0.000005331 0.000042559 14 6 0.000670645 -0.000298550 0.000101959 15 6 0.000653966 -0.000305237 0.000099235 16 6 0.000025097 0.000436665 0.000015620 17 6 0.000163339 0.000315292 0.000006281 18 6 0.000849202 -0.000673099 0.000178709 19 1 0.000024981 -0.000020471 0.000019607 20 1 0.000109953 0.000001087 -0.000020491 21 1 -0.000437770 -0.000043013 0.000188639 22 1 -0.000080052 0.000052275 -0.000024766 23 1 -0.001503906 0.000995054 0.000068592 24 1 -0.000001892 0.000003181 -0.000000773 25 1 -0.000002276 -0.000011482 0.000016432 26 6 0.000053505 0.000062352 0.000205166 27 6 0.000065673 -0.000062319 0.000160741 28 1 0.000041732 -0.000059849 0.000000144 29 1 -0.000148060 0.000071224 0.000041741 30 1 0.000079079 0.000018776 -0.000016047 31 1 -0.000045667 0.000013066 -0.000039593 32 1 -0.000000283 0.000003107 -0.000006860 33 1 -0.000005011 0.000000578 -0.000009526 34 1 -0.000002967 -0.000015421 -0.000011501 35 1 0.000011003 -0.000003250 -0.000041486 36 1 -0.000035518 -0.000006525 0.000019419 37 1 0.000224934 -0.000102351 -0.000050423 38 1 -0.000029873 0.000040149 0.000021043 39 8 -0.000003317 -0.000004586 -0.000117276 40 8 -0.000018356 -0.000058893 -0.000130932 41 6 -0.000027967 0.000012718 -0.000180677 42 6 -0.000037717 -0.000111825 -0.000182899 43 1 0.000008547 0.000010755 0.000014388 44 1 -0.000011596 0.000018393 0.000013443 45 1 0.000009765 0.000026549 -0.000002443 46 1 -0.000008608 0.000003747 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503906 RMS 0.000227044 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 01:54:03 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 Pt 72 Step number 1 out of a maximum of 500 Point Number: 72 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757847 -0.053561 0.349256 2 6 1.669749 1.731945 0.391014 3 6 2.785118 2.489048 0.032638 4 6 0.499648 2.356822 0.810461 5 6 2.729003 3.870744 0.101784 6 6 0.451183 3.742839 0.879497 7 6 1.562570 4.495918 0.529417 8 8 0.407222 -0.661955 0.757682 9 14 -0.915106 -1.170273 -0.373511 10 1 -0.287083 -0.232800 -1.416603 11 6 3.066361 -0.667787 1.437433 12 6 2.454140 -0.682896 -1.204286 13 6 -2.552962 -0.184144 -0.404108 14 6 -3.714824 -0.591434 0.264770 15 6 -2.641124 0.973139 -1.181901 16 6 -4.903674 0.115723 0.151341 17 6 -3.823297 1.695246 -1.295830 18 6 -4.961333 1.262745 -0.631245 19 1 -3.675404 -1.483565 0.875382 20 1 -1.761720 1.311167 -1.720453 21 1 -5.788997 -0.228077 0.671785 22 1 -3.858114 2.588321 -1.908165 23 1 -5.887892 1.810851 -0.726560 24 1 1.793218 -1.493024 -1.523647 25 1 2.452188 0.076957 -1.983529 26 6 3.749689 -1.758361 0.599674 27 6 3.848532 -1.209090 -0.826332 28 1 1.520951 5.576218 0.585136 29 1 3.696736 2.004601 -0.301372 30 1 -0.365745 1.762421 1.077779 31 1 4.725357 -2.014065 1.010223 32 1 3.138731 -2.664648 0.604233 33 1 4.578787 -0.396476 -0.852124 34 1 3.759698 0.149874 1.646980 35 1 2.644415 -1.012839 2.380240 36 1 3.592337 4.460621 -0.176568 37 1 -0.457937 4.232055 1.204886 38 1 4.177754 -1.968525 -1.534183 39 8 -0.437156 -2.501748 -1.312879 40 8 -1.485271 -2.244549 0.854290 41 6 -0.697558 -3.757685 -0.720623 42 6 -0.846030 -3.484339 0.773674 43 1 -1.625910 -4.173714 -1.127912 44 1 0.119037 -4.449742 -0.941996 45 1 -1.435032 -4.255692 1.277001 46 1 0.144934 -3.446879 1.251630 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26183 NET REACTION COORDINATE UP TO THIS POINT = 19.28427 # 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 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 14 01:54:04 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 1.758282 -0.054811 0.350651 2 6 0 1.666442 1.730611 0.389194 3 6 0 2.781760 2.489354 0.034418 4 6 0 0.493432 2.353792 0.802136 5 6 0 2.722649 3.871003 0.100611 6 6 0 0.441982 3.739769 0.868282 7 6 0 1.553380 4.494474 0.521888 8 8 0 0.408758 -0.665798 0.758782 9 14 0 -0.913466 -1.170981 -0.374099 10 1 0 -0.284000 -0.231336 -1.414581 11 6 0 3.066489 -0.665138 1.441045 12 6 0 2.457138 -0.685559 -1.201041 13 6 0 -2.549694 -0.184184 -0.403879 14 6 0 -3.710955 -0.589606 0.266984 15 6 0 -2.636758 0.973593 -1.180948 16 6 0 -4.899067 0.122473 0.159078 17 6 0 -3.818029 1.699754 -1.290353 18 6 0 -4.956215 1.270935 -0.621765 19 1 0 -3.671967 -1.481584 0.877819 20 1 0 -1.757390 1.310927 -1.719862 21 1 0 -5.784487 -0.216923 0.684793 22 1 0 -3.852461 2.594786 -1.900183 23 1 0 -5.883187 1.830386 -0.704817 24 1 0 1.797070 -1.496337 -1.520529 25 1 0 2.455927 0.073377 -1.981099 26 6 0 3.751269 -1.756878 0.606287 27 6 0 3.851213 -1.210435 -0.820628 28 1 0 1.509434 5.574654 0.575233 29 1 0 3.695445 2.006221 -0.294759 30 1 0 -0.371993 1.758124 1.066167 31 1 0 4.726640 -2.010975 1.018165 32 1 0 3.140961 -2.663588 0.612225 33 1 0 4.581156 -0.397574 -0.847320 34 1 0 3.759017 0.153497 1.649274 35 1 0 2.644128 -1.008539 2.384167 36 1 0 3.585989 4.462110 -0.174924 37 1 0 -0.469088 4.227531 1.188686 38 1 0 4.181358 -1.971027 -1.526592 39 8 0 -0.436871 -2.500605 -1.316630 40 8 0 -1.484955 -2.247276 0.851112 41 6 0 -0.699446 -3.757600 -0.727763 42 6 0 -0.847756 -3.488000 0.767187 43 1 0 -1.628382 -4.170962 -1.136424 44 1 0 0.116006 -4.450378 -0.950866 45 1 0 -1.438226 -4.259685 1.268196 46 1 0 0.143169 -3.453636 1.245378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788198 0.000000 3 C 2.760487 1.394809 0.000000 4 C 2.757726 1.390981 2.417481 0.000000 5 C 4.050251 2.404190 1.384495 2.786301 0.000000 6 C 4.049621 2.401154 2.780904 1.388508 2.409975 7 C 4.557116 2.769355 2.401468 2.405109 1.390460 8 O 1.536584 2.731508 4.013829 3.021088 5.135157 9 Si 2.984851 3.956990 5.217244 3.973275 6.234443 10 H 2.705203 3.302585 4.347487 3.493011 5.307064 11 C 1.809105 2.967513 3.465615 4.017805 4.742527 12 C 1.814936 2.998654 3.422253 4.136002 4.746267 13 C 4.375468 4.698000 5.980328 4.142030 6.670581 14 C 5.495959 5.857878 7.189536 5.160121 7.830451 15 C 4.766529 4.642839 5.756300 3.954195 6.225803 16 C 6.662465 6.763503 8.038207 5.871231 8.493848 17 C 6.071791 5.735961 6.777589 4.836835 7.030617 18 C 6.912863 6.715126 7.860750 5.735741 8.139234 19 H 5.639255 6.249445 7.624322 5.662719 8.375282 20 H 4.302583 4.043127 5.007003 3.537548 5.471641 21 H 7.551907 7.706919 9.007081 6.784881 9.456414 22 H 6.600535 6.037079 6.911345 5.123221 6.990277 23 H 7.941035 7.629135 8.721354 6.573137 8.881061 24 H 2.362376 3.751973 4.390127 4.681639 5.682705 25 H 2.437252 2.997999 3.163135 4.098546 4.338965 26 C 2.633320 4.068933 4.392888 5.248758 5.743414 27 C 2.662277 3.858322 3.945032 5.158660 5.286147 28 H 5.639436 3.851744 3.380883 3.384923 2.144664 29 H 2.901207 2.158844 1.084710 3.402480 2.140108 30 H 2.887347 2.148084 3.397847 1.083279 3.869543 31 H 3.617085 4.874412 5.000328 6.084235 6.281365 32 H 2.964108 4.640359 5.197663 5.676229 6.567923 33 H 3.085650 3.814931 3.514206 5.196172 4.751144 34 H 2.394317 2.907570 3.003168 4.027777 4.158397 35 H 2.414437 3.526858 4.216102 4.293434 5.388016 36 H 4.900950 3.385849 2.140647 3.868276 1.081981 37 H 4.899177 3.381462 3.862850 2.141673 3.390900 38 H 3.614861 4.867973 4.928552 6.142298 6.237382 39 O 3.685164 5.023639 6.089714 5.377713 7.251794 40 O 3.946638 5.095905 6.427092 5.008616 7.463277 41 C 4.573188 6.079924 7.191950 6.411915 8.401935 42 C 4.330327 5.804996 7.031295 5.993876 8.206524 43 H 5.533858 6.929064 8.073415 7.129693 9.226858 44 H 4.869500 6.511854 7.499128 7.036490 8.783255 45 H 5.361018 6.804061 8.054814 6.905548 9.207834 46 H 3.867963 5.470816 6.614206 5.834841 7.849493 6 7 8 9 10 6 C 0.000000 7 C 1.387362 0.000000 8 O 4.407053 5.291000 0.000000 9 Si 5.243683 6.243837 1.812982 0.000000 10 H 4.637693 5.427629 2.322107 1.536803 0.000000 11 C 5.159389 5.454900 2.743905 4.403483 4.423637 12 C 5.284551 5.533354 2.834988 3.504345 2.786711 13 C 5.095678 6.291431 3.214992 1.910994 2.481353 14 C 6.029257 7.322983 4.149663 2.928298 3.834062 15 C 4.618411 5.731798 3.965517 2.867044 2.653660 16 C 6.489577 7.802570 5.399447 4.224017 4.888806 17 C 5.193175 6.320342 5.259327 4.185347 4.029132 18 C 6.120124 7.353501 5.868542 4.729494 4.971415 19 H 6.647346 7.946334 4.163172 3.045177 4.277445 20 H 4.175525 5.110931 3.839702 2.946719 2.154680 21 H 7.379567 8.721703 6.209931 5.075266 5.887523 22 H 5.236184 6.220800 5.988279 5.014741 4.577847 23 H 6.791771 7.994042 6.925433 5.815127 6.008773 24 H 5.912656 6.334088 2.795079 2.960940 2.437685 25 H 5.061361 5.160003 3.499175 3.934931 2.814426 26 C 6.421304 6.627008 3.519387 4.802518 4.763883 27 C 6.243380 6.295107 3.826443 4.785719 4.290852 28 H 2.142927 1.082389 6.339434 7.230164 6.394161 29 H 3.865601 3.383305 4.364853 5.598478 4.700707 30 H 2.151425 3.389825 2.565045 3.308657 3.181164 31 H 7.172992 7.255118 4.529999 5.869820 5.847383 32 H 6.953634 7.332559 3.387857 4.431601 4.664135 33 H 6.098660 5.913906 4.478885 5.568928 4.900935 34 H 4.947122 4.997991 3.562086 5.261214 5.087366 35 H 5.449200 5.911088 2.785000 4.504541 4.858855 36 H 3.390403 2.148974 6.104264 7.212245 6.208220 37 H 1.081952 2.146219 4.990000 5.637704 5.166503 38 H 7.234054 7.273598 4.599899 5.284462 4.793589 39 O 6.669969 7.501492 2.896367 1.698060 2.276520 40 O 6.289522 7.402098 2.468956 1.728048 3.261851 41 C 7.749887 8.644858 3.605159 2.619442 3.616469 42 C 7.342636 8.339396 3.089292 2.583686 3.960278 43 H 8.419318 9.378880 4.475256 3.176811 4.171976 44 H 8.396075 9.178531 4.163130 3.485243 4.263256 45 H 8.227173 9.281270 4.072699 3.537315 4.975653 46 H 7.209478 8.104603 2.842421 2.991604 4.200128 11 12 13 14 15 11 C 0.000000 12 C 2.711520 0.000000 13 C 5.930984 5.094626 0.000000 14 C 6.878798 6.341110 1.401053 0.000000 15 C 6.487474 5.357329 1.397092 2.386210 0.000000 16 C 8.106408 7.524400 2.435264 1.389357 2.763714 17 C 7.774949 6.713823 2.437977 2.770908 1.390928 18 C 8.506900 7.689033 2.820672 2.408768 2.404366 19 H 6.811065 6.520832 2.141376 1.081787 3.367206 20 H 6.096390 4.692267 2.143576 3.372832 1.085132 21 H 8.894525 8.467607 3.413233 2.147788 3.847923 22 H 8.346422 7.145663 3.414499 3.854477 2.150232 23 H 9.535673 8.725665 3.906562 3.394017 3.391179 24 H 3.327647 1.093217 4.675791 5.861374 5.086719 25 H 3.553767 1.088337 5.254542 6.597261 5.233171 26 C 1.535461 2.467576 6.572362 7.560584 7.173324 27 C 2.455260 1.537419 6.496037 7.665162 6.855187 28 H 6.489149 6.575984 7.113326 8.083662 6.437767 29 H 3.247269 3.098456 6.619029 7.868203 6.476762 30 H 4.223256 4.372162 3.267412 4.159230 3.285449 31 H 2.178579 3.439803 7.635733 8.589387 8.243991 32 H 2.164784 2.769142 6.289950 7.167240 7.058796 33 H 2.757248 2.172443 7.147811 8.368850 7.354569 34 H 1.092300 3.243949 6.642989 7.633047 7.041921 35 H 1.088941 3.604580 5.952189 6.711561 6.672829 36 H 5.400917 5.368959 7.699810 8.885972 7.204472 37 H 6.041705 6.197746 5.131123 5.879120 4.571878 38 H 3.428578 2.175166 7.054102 8.210593 7.434848 39 O 4.821539 3.418046 3.265416 4.108451 4.114361 40 O 4.854567 4.710667 2.639132 2.836221 3.978683 41 C 5.333789 4.430062 4.037031 4.482732 5.132518 42 C 4.872777 4.759194 3.896561 4.104729 5.186673 43 H 6.401247 5.370631 4.156902 4.374102 5.242638 44 H 5.362334 4.440422 5.060194 5.570848 6.086881 45 H 5.765683 5.834841 4.543226 4.431388 5.901016 46 H 4.044726 4.359091 4.545424 4.900428 5.763282 16 17 18 19 20 16 C 0.000000 17 C 2.399439 0.000000 18 C 1.389945 1.387934 0.000000 19 H 2.143680 3.852689 3.387389 0.000000 20 H 3.848763 2.140538 3.382292 4.267514 0.000000 21 H 1.084220 3.382574 2.146357 2.469689 4.932971 22 H 3.383529 1.083587 2.145975 4.936260 2.463764 23 H 2.152155 2.150533 1.085891 4.285250 4.280463 24 H 7.090831 6.465085 7.353397 5.971823 4.533724 25 H 7.660203 6.518034 7.630320 6.938473 4.399069 26 C 8.863423 8.534625 9.300325 7.433300 6.720693 27 C 8.905273 8.216272 9.152461 7.717285 6.214686 28 H 8.424272 6.846688 7.858716 8.759508 5.841145 29 H 8.810227 7.585343 8.689004 8.235198 5.678711 30 H 4.898221 4.175136 4.909334 4.628284 3.143449 31 H 9.896660 9.597403 10.354612 8.416446 7.782960 32 H 8.521123 8.431257 9.086664 6.919802 6.725268 33 H 9.547665 8.668413 9.684846 8.500896 6.622497 34 H 8.785447 8.273086 9.075327 7.647756 6.566694 35 H 7.945439 7.911790 8.485096 6.510447 6.449522 36 H 9.536256 7.980870 9.129760 9.440005 6.392846 37 H 6.126689 4.873469 5.670406 6.553554 4.315780 38 H 9.469866 8.804581 9.737776 8.227726 6.788026 39 O 5.382327 5.392211 5.927210 4.039784 4.053904 40 O 4.213168 5.060450 5.157211 2.317331 4.398287 41 C 5.786041 6.310688 6.589194 4.073576 5.271951 42 C 5.460626 6.322088 6.438641 3.466139 5.481109 43 H 5.550612 6.267659 6.399499 3.932705 5.514358 44 H 6.877057 7.308626 7.653049 5.148453 6.106849 45 H 5.693055 6.908296 6.821727 3.586062 6.329461 46 H 6.276365 6.976995 7.198022 4.310378 5.925018 21 22 23 24 25 21 H 0.000000 22 H 4.280249 0.000000 23 H 2.476334 2.477309 0.000000 24 H 7.998772 6.985602 8.409449 0.000000 25 H 8.665776 6.794101 8.617238 1.763582 0.000000 26 C 9.659620 9.112413 10.363889 2.900020 3.423786 27 C 9.803064 8.659777 10.198949 2.188860 2.222992 28 H 9.314272 6.614923 8.385041 7.380642 6.139603 29 H 9.786265 7.739165 9.589017 4.168243 2.848865 30 H 5.774197 4.648966 5.789202 4.689067 4.485681 31 H 10.668343 10.165174 11.414603 3.910524 4.300727 32 H 9.255001 9.103331 10.166889 2.777977 3.832177 33 H 10.479816 9.010473 10.699840 3.067837 2.454353 34 H 9.599266 8.746035 10.066072 4.076621 3.857988 35 H 8.634586 8.575854 9.503495 4.025184 4.501278 36 H 10.508962 7.860913 9.842360 6.365059 4.878553 37 H 6.946981 4.863556 6.216440 6.725920 5.988342 38 H 10.357855 9.248160 10.789862 2.431089 2.713536 39 O 6.149625 6.161963 6.985281 2.457768 3.928764 40 O 4.757727 6.051468 6.196183 4.118286 5.379349 41 C 6.355261 7.188106 7.622157 3.460402 5.118947 42 C 5.922672 7.289952 7.470448 4.024360 5.581291 43 H 6.018675 7.162764 7.369248 4.362898 5.950586 44 H 7.444013 8.141515 8.689008 3.446281 5.196246 45 H 5.964416 7.927858 7.793550 5.087261 6.670666 46 H 6.776995 7.902090 8.248704 3.770498 5.310257 26 27 28 29 30 26 C 0.000000 27 C 1.531232 0.000000 28 H 7.666691 7.312304 0.000000 29 H 3.869872 3.263078 4.274254 0.000000 30 H 5.437648 5.496163 4.283303 4.296245 0.000000 31 H 1.088834 2.188240 8.251568 4.350287 6.340700 32 H 1.092994 2.160828 8.398326 4.789278 5.665549 33 H 2.156244 1.092827 6.864884 2.620694 5.730807 34 H 2.176560 2.822982 5.966836 2.686240 4.469909 35 H 2.224102 3.430528 6.920852 4.167815 4.299829 36 H 6.270041 5.715334 2.472361 2.461246 4.951511 37 H 7.346002 7.230064 2.470954 4.947541 2.474350 38 H 2.186322 1.088981 8.276119 4.191899 6.431327 39 O 4.668111 4.505355 8.519217 6.199333 4.880441 40 O 5.264833 5.687218 8.380039 6.800132 4.162711 41 C 5.058798 5.215858 9.678218 7.261142 5.809356 42 C 4.916676 5.457909 9.366157 7.207973 5.276131 43 H 6.148617 6.236218 10.380399 8.198116 6.448564 44 H 4.784851 4.946308 10.235814 7.411513 6.546149 45 H 5.799399 6.452851 10.289953 8.249786 6.114875 46 H 4.038046 4.801034 9.155643 6.693334 5.240224 31 32 33 34 35 31 H 0.000000 32 H 1.762121 0.000000 33 H 2.470681 3.056019 0.000000 34 H 2.453474 3.064871 2.685623 0.000000 35 H 2.684715 2.475037 3.816786 1.770133 0.000000 36 H 6.680223 7.182842 5.005896 4.682070 6.112613 37 H 8.120569 7.800787 7.144360 5.889547 6.207875 38 H 2.602828 2.477217 1.759830 3.844229 4.310857 39 O 5.687957 4.067914 5.461098 5.783280 5.041301 40 O 6.218333 4.650750 6.565346 5.822372 4.575375 41 C 5.961659 4.212025 6.260098 6.389435 5.331128 42 C 5.772217 4.075970 6.452167 5.938093 4.577730 43 H 7.049405 5.298734 7.271891 7.448834 6.375721 44 H 5.575457 3.845286 6.031045 6.420898 5.418496 45 H 6.566947 4.893544 7.458168 6.828817 5.336756 46 H 4.810520 3.164145 5.780539 5.123368 3.678333 36 37 38 39 40 36 H 0.000000 37 H 4.284636 0.000000 38 H 6.600509 8.211060 0.000000 39 O 8.121963 7.179517 4.653233 0.000000 40 O 8.472489 6.562703 6.151170 2.421107 0.000000 41 C 9.286237 8.215118 5.258538 1.412709 2.321841 42 C 9.151498 7.736309 5.731895 2.342237 1.397306 43 H 10.131341 8.791176 6.224550 2.059676 2.769736 44 H 9.595588 8.956904 4.796429 2.059387 3.265557 45 H 10.168335 8.542739 6.680459 3.283048 2.055708 46 H 8.748102 7.705738 5.117511 2.794388 2.064350 41 42 43 44 45 41 C 0.000000 42 C 1.526288 0.000000 43 H 1.095808 2.167844 0.000000 44 H 1.093014 2.192422 1.776344 0.000000 45 H 2.186719 1.093235 2.413759 2.715923 0.000000 46 H 2.166952 1.100809 3.053839 2.411995 1.775119 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2828177 0.1982566 0.1289703 Leave Link 202 at Wed Mar 14 01:54:05 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2346.3255455557 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036501465 Hartrees. Nuclear repulsion after empirical dispersion term = 2346.3218954092 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3715 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.82D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 257 GePol: Fraction of low-weight points (<1% of avg) = 6.92% GePol: Cavity surface area = 398.951 Ang**2 GePol: Cavity volume = 505.242 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0084018521 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2346.3134935570 Hartrees. Leave Link 301 at Wed Mar 14 01:54:05 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= 61075 NPrTT= 188181 LenC2= 52419 LenP2D= 112046. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.74D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 01:54:09 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 01:54:09 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000028 0.000139 0.000125 Rot= 1.000000 0.000018 -0.000008 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= -1555.75280339630 Leave Link 401 at Wed Mar 14 01:54:19 2018, MaxMem= 3087007744 cpu: 118.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 8.73D-15 for 2956 268. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 4.82D-08 for 2454 2353. Iteration 2 A*A^-1 deviation from unit magnitude is 1.04D-14 for 58. Iteration 2 A*A^-1 deviation from orthogonality is 1.08D-14 for 2013 7. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2661. Iteration 2 A^-1*A deviation from orthogonality is 8.89D-16 for 1850 1774. E= -1556.37485124040 DIIS: error= 3.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37485124040 IErMin= 1 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-05 BMatP= 9.11D-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= 0.691 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=2.83D-03 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.82D-05 CP: 1.00D+00 E= -1556.37497541035 Delta-E= -0.000124169947 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37497541035 IErMin= 2 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 9.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-01 0.108D+01 Coeff: -0.809D-01 0.108D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=2.64D-04 DE=-1.24D-04 OVMax= 9.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.38D-06 CP: 1.00D+00 1.08D+00 E= -1556.37498193727 Delta-E= -0.000006526926 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37498193727 IErMin= 2 ErrMin= 7.16D-05 ErrMax= 7.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.465D+00 0.594D+00 Coeff: -0.588D-01 0.465D+00 0.594D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.37D-04 DE=-6.53D-06 OVMax= 5.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 1.09D+00 8.54D-01 E= -1556.37498374231 Delta-E= -0.000001805034 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37498374231 IErMin= 4 ErrMin= 3.07D-05 ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02-0.593D-01 0.236D+00 0.828D+00 Coeff: -0.469D-02-0.593D-01 0.236D+00 0.828D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=4.01D-05 DE=-1.81D-06 OVMax= 2.08D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.50D-07 CP: 1.00D+00 1.09D+00 1.01D+00 9.35D-01 E= -1556.37498404579 Delta-E= -0.000000303480 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37498404579 IErMin= 5 ErrMin= 6.09D-06 ErrMax= 6.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.580D-01 0.518D-01 0.330D+00 0.674D+00 Coeff: 0.228D-02-0.580D-01 0.518D-01 0.330D+00 0.674D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=1.18D-05 DE=-3.03D-07 OVMax= 4.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.09D+00 1.02D+00 1.00D+00 8.70D-01 E= -1556.37498406714 Delta-E= -0.000000021354 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37498406714 IErMin= 6 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.162D-01-0.493D-02 0.391D-01 0.248D+00 0.733D+00 Coeff: 0.135D-02-0.162D-01-0.493D-02 0.391D-01 0.248D+00 0.733D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=2.93D-06 DE=-2.14D-08 OVMax= 1.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 1.09D+00 1.03D+00 1.01D+00 9.40D-01 CP: 9.64D-01 E= -1556.37498406875 Delta-E= -0.000000001614 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37498406875 IErMin= 7 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03 0.978D-04-0.654D-02-0.173D-01 0.211D-01 0.232D+00 Coeff-Com: 0.771D+00 Coeff: 0.233D-03 0.978D-04-0.654D-02-0.173D-01 0.211D-01 0.232D+00 Coeff: 0.771D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=1.65D-06 DE=-1.61D-09 OVMax= 3.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.09D+00 1.03D+00 1.01D+00 9.54D-01 CP: 1.04D+00 9.55D-01 E= -1556.37498406898 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37498406898 IErMin= 8 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-04 0.212D-02-0.289D-02-0.140D-01-0.194D-01 0.292D-01 Coeff-Com: 0.396D+00 0.609D+00 Coeff: -0.473D-04 0.212D-02-0.289D-02-0.140D-01-0.194D-01 0.292D-01 Coeff: 0.396D+00 0.609D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=5.44D-07 DE=-2.21D-10 OVMax= 1.30D-06 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.37498407 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0037 KE= 1.550693918810D+03 PE=-8.350792451826D+03 EE= 2.897410055389D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.27 (included in total energy above) Leave Link 502 at Wed Mar 14 02:14:34 2018, MaxMem= 3087007744 cpu: 14497.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 02:14:34 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.49705544D+02 Leave Link 801 at Wed Mar 14 02:14:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 02:14:34 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 Mar 14 02:14:35 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 02:14:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 02:14:35 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= 61075 NPrTT= 188181 LenC2= 52419 LenP2D= 112046. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 296 Leave Link 701 at Wed Mar 14 02:15:02 2018, MaxMem= 3087007744 cpu: 315.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 02:15:02 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 Wed Mar 14 02:20:53 2018, MaxMem= 3087007744 cpu: 4208.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.13726043D+00 1.49223045D+00 6.94023486D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000020905 -0.000065532 0.000081451 2 6 -0.000034180 -0.000053417 -0.000031861 3 6 -0.000122629 -0.000004822 0.000059764 4 6 -0.000180723 -0.000080094 -0.000243338 5 6 -0.000111774 0.000007226 -0.000015976 6 6 -0.000148463 -0.000100229 -0.000314346 7 6 -0.000298797 -0.000052981 -0.000210695 8 8 -0.000005145 -0.000138146 0.000027405 9 14 0.000215564 -0.000128608 -0.000082464 10 1 0.000017994 -0.000011507 0.000001446 11 6 0.000001575 0.000090612 0.000115780 12 6 0.000066490 -0.000075346 0.000063398 13 6 -0.000015339 0.000058244 -0.000004774 14 6 -0.000382463 0.000391420 0.000145376 15 6 -0.000345977 0.000263072 0.000130437 16 6 0.000095298 -0.000049899 0.000313885 17 6 0.000071442 0.000054730 0.000183362 18 6 -0.000864059 0.001105972 0.000327061 19 1 -0.000014435 -0.000046007 -0.000037218 20 1 0.000076486 -0.000001171 -0.000102692 21 1 0.000351317 0.000038249 -0.000191608 22 1 0.000059848 -0.000071505 0.000015889 23 1 0.001458018 -0.001027682 -0.000078213 24 1 -0.000011603 0.000008111 -0.000002837 25 1 -0.000010424 0.000015253 -0.000010159 26 6 0.000030220 0.000022558 0.000175647 27 6 0.000085688 -0.000022009 0.000166965 28 1 0.000013411 0.000041836 0.000025206 29 1 0.000048344 -0.000022836 -0.000015268 30 1 0.000008299 0.000012905 0.000030052 31 1 0.000031610 -0.000014984 0.000007993 32 1 -0.000005351 -0.000001132 -0.000016183 33 1 -0.000002378 0.000003546 -0.000003583 34 1 0.000008887 0.000005656 0.000003367 35 1 -0.000002924 -0.000006638 0.000014757 36 1 -0.000000777 -0.000005739 0.000001770 37 1 -0.000077063 0.000059501 0.000040482 38 1 0.000009647 -0.000023292 -0.000035517 39 8 0.000021321 0.000047839 -0.000134364 40 8 0.000045991 -0.000162865 -0.000114641 41 6 -0.000057794 -0.000003034 -0.000189802 42 6 -0.000056581 -0.000089599 -0.000168670 43 1 0.000003101 0.000003138 0.000023034 44 1 0.000007473 -0.000003948 0.000018882 45 1 0.000001737 0.000016125 0.000018706 46 1 -0.000001789 0.000017032 0.000012092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458018 RMS 0.000223785 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 02:20:54 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 73 Step number 1 out of a maximum of 500 Point Number: 73 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.758282 -0.054811 0.350651 2 6 1.666442 1.730611 0.389194 3 6 2.781760 2.489354 0.034418 4 6 0.493432 2.353792 0.802136 5 6 2.722649 3.871003 0.100611 6 6 0.441982 3.739769 0.868282 7 6 1.553380 4.494474 0.521888 8 8 0.408758 -0.665798 0.758782 9 14 -0.913466 -1.170981 -0.374099 10 1 -0.284000 -0.231336 -1.414581 11 6 3.066489 -0.665138 1.441045 12 6 2.457138 -0.685559 -1.201041 13 6 -2.549694 -0.184184 -0.403879 14 6 -3.710955 -0.589606 0.266984 15 6 -2.636758 0.973593 -1.180948 16 6 -4.899067 0.122473 0.159078 17 6 -3.818029 1.699754 -1.290353 18 6 -4.956215 1.270935 -0.621765 19 1 -3.671967 -1.481584 0.877819 20 1 -1.757390 1.310927 -1.719862 21 1 -5.784487 -0.216923 0.684793 22 1 -3.852461 2.594786 -1.900183 23 1 -5.883187 1.830386 -0.704817 24 1 1.797070 -1.496337 -1.520529 25 1 2.455927 0.073377 -1.981099 26 6 3.751269 -1.756878 0.606287 27 6 3.851213 -1.210435 -0.820628 28 1 1.509434 5.574654 0.575233 29 1 3.695445 2.006221 -0.294759 30 1 -0.371993 1.758124 1.066167 31 1 4.726640 -2.010975 1.018165 32 1 3.140961 -2.663588 0.612225 33 1 4.581156 -0.397574 -0.847320 34 1 3.759017 0.153497 1.649274 35 1 2.644128 -1.008539 2.384167 36 1 3.585989 4.462110 -0.174924 37 1 -0.469088 4.227531 1.188686 38 1 4.181358 -1.971027 -1.526592 39 8 -0.436871 -2.500605 -1.316630 40 8 -1.484955 -2.247276 0.851112 41 6 -0.699446 -3.757600 -0.727763 42 6 -0.847756 -3.488000 0.767187 43 1 -1.628382 -4.170962 -1.136424 44 1 0.116006 -4.450378 -0.950866 45 1 -1.438226 -4.259685 1.268196 46 1 0.143169 -3.453636 1.245378 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26075 NET REACTION COORDINATE UP TO THIS POINT = 19.54502 # 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 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 14 02:20:55 2018, MaxMem= 3087007744 cpu: 11.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.758563 -0.056267 0.352015 2 6 0 1.663004 1.729036 0.387497 3 6 0 2.778293 2.489287 0.035904 4 6 0 0.486825 2.350814 0.793934 5 6 0 2.716230 3.870981 0.099226 6 6 0 0.432339 3.736876 0.857066 7 6 0 1.543765 4.493076 0.514072 8 8 0 0.409817 -0.669915 0.759183 9 14 0 -0.911765 -1.172243 -0.375510 10 1 0 -0.280950 -0.231408 -1.414205 11 6 0 3.066564 -0.662565 1.444952 12 6 0 2.460305 -0.688092 -1.197979 13 6 0 -2.546687 -0.181946 -0.401682 14 6 0 -3.707524 -0.584775 0.272143 15 6 0 -2.633151 0.976514 -1.177857 16 6 0 -4.893934 0.129321 0.166699 17 6 0 -3.813008 1.705131 -1.284351 18 6 0 -4.950267 1.278406 -0.613252 19 1 0 -3.669193 -1.478721 0.880444 20 1 0 -1.754109 1.310156 -1.721125 21 1 0 -5.778488 -0.210251 0.691707 22 1 0 -3.846656 2.599002 -1.895565 23 1 0 -5.874888 1.832054 -0.701795 24 1 0 1.801011 -1.499327 -1.517931 25 1 0 2.459842 0.070313 -1.978568 26 6 0 3.752898 -1.755577 0.613008 27 6 0 3.854221 -1.211691 -0.814859 28 1 0 1.497816 5.573280 0.565703 29 1 0 3.694478 2.007282 -0.288400 30 1 0 -0.378436 1.754099 1.055901 31 1 0 4.727944 -2.008519 1.026502 32 1 0 3.142921 -2.662503 0.619830 33 1 0 4.583711 -0.398439 -0.842140 34 1 0 3.758223 0.157187 1.651827 35 1 0 2.643884 -1.004290 2.388557 36 1 0 3.579695 4.463180 -0.173592 37 1 0 -0.481123 4.223626 1.172693 38 1 0 4.185628 -1.973387 -1.519139 39 8 0 -0.436264 -2.500400 -1.320718 40 8 0 -1.484805 -2.250644 0.847092 41 6 0 -0.700558 -3.758353 -0.734564 42 6 0 -0.848782 -3.491703 0.760873 43 1 0 -1.630040 -4.169535 -1.144073 44 1 0 0.114027 -4.451746 -0.958856 45 1 0 -1.440025 -4.263650 1.260467 46 1 0 0.142095 -3.459036 1.239293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788211 0.000000 3 C 2.760366 1.394801 0.000000 4 C 2.758016 1.391114 2.417564 0.000000 5 C 4.050223 2.404228 1.384536 2.786355 0.000000 6 C 4.049923 2.401344 2.781059 1.388568 2.410075 7 C 4.557293 2.769504 2.401640 2.405147 1.390601 8 O 1.536706 2.731958 4.014146 3.021911 5.135642 9 Si 2.984183 3.953357 5.214652 3.966810 6.230716 10 H 2.703669 3.296730 4.343267 3.483279 5.301241 11 C 1.809136 2.967818 3.464489 4.019867 4.742020 12 C 1.814973 2.998655 3.423350 4.134888 4.746934 13 C 4.372531 4.690006 5.973473 4.128748 6.661487 14 C 5.492159 5.848897 7.181329 5.146116 7.819736 15 C 4.763853 4.633958 5.748515 3.938389 6.214882 16 C 6.657665 6.752872 8.028052 5.854999 8.480517 17 C 6.068165 5.725588 6.767808 4.819205 7.016847 18 C 6.908075 6.703725 7.849732 5.717709 8.124300 19 H 5.635881 6.242198 7.617638 5.652018 8.366794 20 H 4.301615 4.037129 5.002017 3.525660 5.464013 21 H 7.546273 7.696049 8.996448 6.769316 9.442865 22 H 6.597011 6.027069 6.901635 5.106276 6.976287 23 H 7.933842 7.616889 8.709403 6.555739 8.866012 24 H 2.362398 3.751270 4.390732 4.679252 5.682695 25 H 2.437096 2.997429 3.164008 4.096371 4.339129 26 C 2.633086 4.069526 4.393378 5.249992 5.744284 27 C 2.662402 3.859400 3.946981 5.159363 5.288113 28 H 5.639631 3.851915 3.381023 3.385037 2.144750 29 H 2.901057 2.158968 1.084849 3.402720 2.140233 30 H 2.887844 2.148224 3.397916 1.083222 3.869544 31 H 3.617105 4.875603 5.001268 6.086458 6.282942 32 H 2.963215 4.640017 5.197583 5.676136 6.568068 33 H 3.086187 3.816895 3.517024 5.198039 4.754114 34 H 2.394517 2.908467 3.001692 4.031132 4.157954 35 H 2.414548 3.526675 4.214039 4.295632 5.386515 36 H 4.900835 3.385863 2.140651 3.868339 1.081990 37 H 4.899713 3.381832 3.863161 2.141916 3.391128 38 H 3.614859 4.868965 4.930944 6.142488 6.239781 39 O 3.686338 5.021260 6.088577 5.371976 7.249065 40 O 3.947129 5.094878 6.426428 5.006353 7.462057 41 C 4.575300 6.079218 7.192290 6.408440 8.400975 42 C 4.332162 5.805566 7.032317 5.993325 8.207082 43 H 5.535331 6.926975 8.072525 7.124039 9.224193 44 H 4.872691 6.512608 7.501053 7.034634 8.784007 45 H 5.362679 6.804642 8.055801 6.905182 9.208429 46 H 3.870281 5.473100 6.616664 5.837084 7.852075 6 7 8 9 10 6 C 0.000000 7 C 1.387354 0.000000 8 O 4.407936 5.291729 0.000000 9 Si 5.236918 6.238335 1.812854 0.000000 10 H 4.627606 5.419280 2.322297 1.536875 0.000000 11 C 5.161379 5.455830 2.743836 4.404651 4.423406 12 C 5.283578 5.533143 2.834663 3.504527 2.787435 13 C 5.080965 6.279031 3.213508 1.911634 2.482179 14 C 6.013091 7.308839 4.146921 2.929307 3.835367 15 C 4.599754 5.716245 3.965162 2.867767 2.654766 16 C 6.469949 7.785050 5.396257 4.224421 4.889683 17 C 5.170747 6.300951 5.258243 4.185987 4.030196 18 C 6.097406 7.333309 5.866007 4.729874 4.972282 19 H 6.635176 7.935460 4.160192 3.045449 4.278013 20 H 4.161321 5.099320 3.841248 2.946613 2.154256 21 H 7.360809 8.704494 6.205720 5.074384 5.887124 22 H 5.213591 6.200847 5.987576 5.014623 4.577902 23 H 6.770488 7.974697 6.920392 5.810754 6.004794 24 H 5.910304 6.332780 2.794386 2.961632 2.439865 25 H 5.059178 5.158807 3.499403 3.934650 2.814513 26 C 6.422827 6.628402 3.517985 4.803803 4.764936 27 C 6.244432 6.296716 3.825578 4.786356 4.291831 28 H 2.143015 1.082412 6.340241 7.224544 6.385800 29 H 3.865895 3.383593 4.365068 5.597718 4.699277 30 H 2.151347 3.389754 2.566170 3.301038 3.170673 31 H 7.175688 7.257570 4.528746 5.871227 5.848436 32 H 6.953819 7.332858 3.385216 4.433064 4.665878 33 H 6.100985 5.916714 4.478764 5.569270 4.901029 34 H 4.950487 4.999824 3.562687 5.261774 5.085910 35 H 5.451151 5.911429 2.785268 4.506763 4.859321 36 H 3.390520 2.149136 6.104660 7.209160 6.203456 37 H 1.082108 2.146289 4.991143 5.630079 5.155525 38 H 7.234682 7.275199 4.598536 5.285180 4.795395 39 O 6.663394 7.496377 2.896984 1.698093 2.276221 40 O 6.286966 7.400061 2.469013 1.728027 3.261908 41 C 7.745657 8.641884 3.605920 2.619445 3.616258 42 C 7.341857 8.339177 3.089750 2.583646 3.960166 43 H 8.412449 9.373543 4.475571 3.176533 4.171553 44 H 8.393594 9.177336 4.164299 3.485352 4.263168 45 H 8.226597 9.281183 4.072853 3.537270 4.975570 46 H 7.211899 8.107202 2.842776 2.991259 4.199715 11 12 13 14 15 11 C 0.000000 12 C 2.711694 0.000000 13 C 5.928712 5.095119 0.000000 14 C 6.875303 6.341454 1.401376 0.000000 15 C 6.484786 5.358601 1.397123 2.386294 0.000000 16 C 8.101268 7.524316 2.435059 1.388748 2.763459 17 C 7.770687 6.714866 2.437977 2.770824 1.390786 18 C 8.501362 7.689317 2.820389 2.408273 2.403944 19 H 6.808466 6.520405 2.141376 1.081960 3.367219 20 H 6.095454 4.693396 2.143706 3.373381 1.085896 21 H 8.888583 8.466224 3.411868 2.145972 3.846664 22 H 8.342031 7.146283 3.413983 3.854186 2.149457 23 H 9.527917 8.721971 3.901691 3.389261 3.386362 24 H 3.328734 1.093224 4.678032 5.863849 5.089915 25 H 3.553268 1.088346 5.255048 6.597821 5.234588 26 C 1.535533 2.467792 6.571961 7.559422 7.173084 27 C 2.455339 1.537511 6.496361 7.665154 6.856093 28 H 6.489977 6.575845 7.100455 8.068666 6.421460 29 H 3.244514 3.100897 6.614960 7.862735 6.472442 30 H 4.226067 4.370666 3.251789 4.143360 3.267729 31 H 2.178733 3.440063 7.635204 8.587970 8.243503 32 H 2.164812 2.769241 6.290333 7.167038 7.059542 33 H 2.757224 2.172413 7.147268 8.367850 7.354339 34 H 1.092330 3.243529 6.639563 7.628329 7.037618 35 H 1.088956 3.605125 5.950101 6.707874 6.670082 36 H 5.399653 5.370103 7.691669 8.876040 7.194779 37 H 6.044424 6.196536 5.114125 5.860151 4.549731 38 H 3.428759 2.175285 7.055638 8.212111 7.437347 39 O 4.826631 3.419011 3.267069 4.111930 4.115294 40 O 4.857406 4.710390 2.639420 2.836576 3.979154 41 C 5.340917 4.430836 4.038525 4.486301 5.133263 42 C 4.878720 4.758927 3.897294 4.106275 5.187254 43 H 6.407806 5.371617 4.158395 4.378597 5.243013 44 H 5.371559 4.441541 5.061722 5.574322 6.087770 45 H 5.771585 5.834479 4.543979 4.433109 5.901550 46 H 4.051551 4.358042 4.545511 4.900645 5.763568 16 17 18 19 20 16 C 0.000000 17 C 2.399400 0.000000 18 C 1.389926 1.387741 0.000000 19 H 2.143646 3.852781 3.387333 0.000000 20 H 3.849252 2.141457 3.382871 4.267732 0.000000 21 H 1.083226 3.381804 2.145918 2.468554 4.932445 22 H 3.383644 1.083384 2.146220 4.936146 2.463799 23 H 2.148454 2.146353 1.081337 4.281331 4.276941 24 H 7.093149 6.468410 7.356223 5.972919 4.535787 25 H 7.660527 6.519449 7.631075 6.938193 4.400099 26 C 8.861136 8.533428 9.298057 7.432067 6.721162 27 C 8.904605 8.216732 9.152063 7.716678 6.215658 28 H 8.405377 6.825696 7.836686 8.748014 5.829136 29 H 8.803106 7.579285 8.681499 8.230557 5.676777 30 H 4.880605 4.156376 4.890194 4.616383 3.130724 31 H 9.893946 9.595786 10.351833 8.415102 7.783320 32 H 8.520015 8.431316 9.085756 6.919116 6.726292 33 H 9.545787 8.667494 9.683024 8.499690 6.622679 34 H 8.778736 8.266850 9.067829 7.644458 6.564446 35 H 7.939800 7.907127 8.478956 6.508028 6.448913 36 H 9.523682 7.968230 9.115720 9.432050 6.386384 37 H 6.103136 4.845755 5.642444 6.539569 4.299184 38 H 9.471107 8.807087 9.739577 8.228056 6.789913 39 O 5.385041 5.393534 5.929259 4.042372 4.051836 40 O 4.212995 5.060803 5.157153 2.317009 4.398585 41 C 5.788841 6.311835 6.591183 4.076490 5.270014 42 C 5.461512 6.322709 6.439281 3.467148 5.480672 43 H 5.554394 6.268710 6.402011 3.936660 5.511387 44 H 6.879878 7.309903 7.655140 5.151180 6.104957 45 H 5.694209 6.908943 6.822537 3.587401 6.328969 46 H 6.276014 6.977123 7.197739 4.310028 5.924935 21 22 23 24 25 21 H 0.000000 22 H 4.279936 0.000000 23 H 2.474298 2.475282 0.000000 24 H 7.999564 6.988208 8.407355 0.000000 25 H 8.664823 6.795077 8.614036 1.763523 0.000000 26 C 9.656166 9.110901 10.358285 2.901108 3.423760 27 C 9.801108 8.659839 10.194741 2.189227 2.223071 28 H 9.295681 6.592992 8.364215 7.379378 6.138522 29 H 9.778300 7.733163 9.579895 4.170524 2.851815 30 H 5.757766 4.631799 5.771184 4.686084 4.483186 31 H 10.664472 10.163242 11.408640 3.911567 4.300730 32 H 9.252581 9.103013 10.162118 2.779159 3.832304 33 H 10.476797 9.009187 10.694723 3.067909 2.453980 34 H 9.591960 8.739601 10.056916 4.077019 3.856567 35 H 8.628218 8.571144 9.495504 4.026927 4.501158 36 H 10.495965 7.847996 9.828071 6.365725 4.879477 37 H 6.924788 4.835331 6.190802 6.723078 5.985794 38 H 10.357610 9.250190 10.787187 2.431281 2.714059 39 O 6.150934 6.161584 6.980821 2.458951 3.927946 40 O 4.756371 6.051411 6.191955 4.117572 5.378795 41 C 6.356780 7.187615 7.617573 3.460450 5.118042 42 C 5.922391 7.289760 7.466159 4.022923 5.580276 43 H 6.021266 7.161789 7.364334 4.363702 5.949775 44 H 7.445561 8.141098 8.684430 3.446049 5.195351 45 H 5.964545 7.927699 7.789486 5.085794 6.669599 46 H 6.775527 7.901728 8.244243 3.767592 5.308756 26 27 28 29 30 26 C 0.000000 27 C 1.531301 0.000000 28 H 7.668101 7.313988 0.000000 29 H 3.869762 3.265650 4.274477 0.000000 30 H 5.438924 5.496457 4.283311 4.296496 0.000000 31 H 1.088886 2.188364 8.254074 4.350136 6.342971 32 H 1.092993 2.160819 8.398656 4.789154 5.665376 33 H 2.156276 1.092831 6.867764 2.623901 5.732266 34 H 2.176658 2.822691 5.968514 2.681678 4.474058 35 H 2.224167 3.430715 6.921033 4.164063 4.303382 36 H 6.270700 5.717583 2.472468 2.461258 4.951523 37 H 7.347860 7.231061 2.471073 4.947991 2.474419 38 H 2.186492 1.089045 8.277866 4.195435 6.430836 39 O 4.673664 4.508317 8.513727 6.200638 4.873646 40 O 5.266253 5.687416 8.377887 6.800313 4.160003 41 C 5.065603 5.218999 9.674860 7.263467 5.804882 42 C 4.920514 5.458903 9.365816 7.209786 5.275102 43 H 6.155530 6.239739 10.374452 8.199740 6.441726 44 H 4.793899 4.950529 10.234270 7.415402 6.543261 45 H 5.803110 6.453718 10.289742 8.251467 6.114092 46 H 4.041276 4.801040 9.158299 6.695813 5.242267 31 32 33 34 35 31 H 0.000000 32 H 1.762207 0.000000 33 H 2.470826 3.056014 0.000000 34 H 2.453910 3.065007 2.685148 0.000000 35 H 2.684582 2.475299 3.816725 1.770185 0.000000 36 H 6.681436 7.183012 5.009026 4.680342 6.110121 37 H 8.123754 7.801162 7.146718 5.893856 6.210885 38 H 2.603004 2.477359 1.759903 3.844092 4.311173 39 O 5.693895 4.074626 5.463280 5.787272 5.048205 40 O 6.220054 4.651573 6.565901 5.825341 4.579911 41 C 5.969247 4.219906 6.262915 6.395862 5.340790 42 C 5.776700 4.079358 6.453674 5.944131 4.586424 43 H 7.057290 5.306944 7.274822 7.454593 6.384722 44 H 5.585627 3.855883 6.034981 6.429470 5.430497 45 H 6.571469 4.896681 7.459639 6.835112 5.345496 46 H 4.814488 3.165937 5.781659 5.130657 3.688568 36 37 38 39 40 36 H 0.000000 37 H 4.284870 0.000000 38 H 6.603563 8.211424 0.000000 39 O 8.120054 7.171585 4.656071 0.000000 40 O 8.471505 6.559693 6.150587 2.420995 0.000000 41 C 9.285950 8.209614 5.260844 1.412754 2.321608 42 C 9.152311 7.735054 5.731406 2.342194 1.397206 43 H 10.129508 8.782515 6.227819 2.059688 2.769110 44 H 9.597051 8.953199 4.799386 2.059494 3.265357 45 H 10.169154 8.541725 6.679782 3.283155 2.055499 46 H 8.750706 7.708187 5.115297 2.794126 2.064180 41 42 43 44 45 41 C 0.000000 42 C 1.526238 0.000000 43 H 1.095767 2.167635 0.000000 44 H 1.093000 2.192293 1.776434 0.000000 45 H 2.186843 1.093191 2.413871 2.715852 0.000000 46 H 2.166972 1.100813 3.053802 2.412077 1.775093 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2826098 0.1986806 0.1290699 Leave Link 202 at Wed Mar 14 02:20:56 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2346.7055243846 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036523423 Hartrees. Nuclear repulsion after empirical dispersion term = 2346.7018720423 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3711 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 = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.68% GePol: Cavity surface area = 398.703 Ang**2 GePol: Cavity volume = 505.109 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083993134 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2346.6934727288 Hartrees. Leave Link 301 at Wed Mar 14 02:20:56 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= 61075 NPrTT= 188181 LenC2= 52430 LenP2D= 112063. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.73D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 02:20:59 2018, MaxMem= 3087007744 cpu: 40.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 02:21:00 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000009 0.000008 -0.000014 Rot= 1.000000 0.000042 0.000022 -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= -1555.75303061812 Leave Link 401 at Wed Mar 14 02:21:10 2018, MaxMem= 3087007744 cpu: 119.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 9.58D-15 for 2061 33. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-10 for 2563 2499. Iteration 2 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1004. Iteration 2 A*A^-1 deviation from orthogonality is 1.43D-14 for 2202 710. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 7. Iteration 2 A^-1*A deviation from orthogonality is 7.69D-16 for 1807 317. E= -1556.37495984842 DIIS: error= 2.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37495984842 IErMin= 1 ErrMin= 2.05D-04 ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-05 BMatP= 6.58D-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=3.88D-05 MaxDP=3.08D-03 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.88D-05 CP: 1.00D+00 E= -1556.37504322802 Delta-E= -0.000083379606 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37504322802 IErMin= 2 ErrMin= 5.58D-05 ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 6.58D-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= 0.272 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=2.96D-04 DE=-8.34D-05 OVMax= 5.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.79D-06 CP: 1.00D+00 1.08D+00 E= -1556.37504738094 Delta-E= -0.000004152915 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37504738094 IErMin= 2 ErrMin= 5.58D-05 ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-07 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-01 0.442D+00 0.611D+00 Coeff: -0.523D-01 0.442D+00 0.611D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.22D-04 DE=-4.15D-06 OVMax= 4.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.08D+00 9.29D-01 E= -1556.37504832254 Delta-E= -0.000000941597 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37504832254 IErMin= 4 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 9.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02-0.794D-01 0.258D+00 0.823D+00 Coeff: -0.187D-02-0.794D-01 0.258D+00 0.823D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=5.17D-05 DE=-9.42D-07 OVMax= 1.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 1.08D+00 1.08D+00 8.66D-01 E= -1556.37504851697 Delta-E= -0.000000194433 Rises=F Damp=F DIIS: error= 4.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37504851697 IErMin= 5 ErrMin= 4.65D-06 ErrMax= 4.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.578D-01 0.735D-01 0.337D+00 0.646D+00 Coeff: 0.205D-02-0.578D-01 0.735D-01 0.337D+00 0.646D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=9.33D-06 DE=-1.94D-07 OVMax= 3.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.08D+00 1.10D+00 9.38D-01 8.99D-01 E= -1556.37504852822 Delta-E= -0.000000011250 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37504852822 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.125D-01-0.645D-02 0.191D-01 0.245D+00 0.753D+00 Coeff: 0.110D-02-0.125D-01-0.645D-02 0.191D-01 0.245D+00 0.753D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=2.62D-06 DE=-1.12D-08 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.00D+00 1.08D+00 1.10D+00 9.42D-01 9.75D-01 CP: 1.00D+00 E= -1556.37504852945 Delta-E= -0.000000001233 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37504852945 IErMin= 7 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03 0.197D-02-0.819D-02-0.242D-01 0.777D-02 0.182D+00 Coeff-Com: 0.840D+00 Coeff: 0.104D-03 0.197D-02-0.819D-02-0.242D-01 0.777D-02 0.182D+00 Coeff: 0.840D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=6.81D-07 DE=-1.23D-09 OVMax= 3.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.08D+00 1.10D+00 9.43D-01 9.92D-01 CP: 1.06D+00 1.05D+00 E= -1556.37504852965 Delta-E= -0.000000000197 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37504852965 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 5.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-04 0.232D-02-0.350D-02-0.140D-01-0.210D-01 0.126D-01 Coeff-Com: 0.417D+00 0.607D+00 Coeff: -0.627D-04 0.232D-02-0.350D-02-0.140D-01-0.210D-01 0.126D-01 Coeff: 0.417D+00 0.607D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=2.83D-07 DE=-1.97D-10 OVMax= 1.45D-06 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37504853 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0037 KE= 1.550699558740D+03 PE=-8.351558155160D+03 EE= 2.897790075162D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.27 (included in total energy above) Leave Link 502 at Wed Mar 14 02:41:11 2018, MaxMem= 3087007744 cpu: 14347.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 02:41:12 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.47574893D+02 Leave Link 801 at Wed Mar 14 02:41:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 02:41:12 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 Wed Mar 14 02:41:12 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 02:41:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 02:41:13 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= 61075 NPrTT= 188181 LenC2= 52430 LenP2D= 112063. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Wed Mar 14 02:41:39 2018, MaxMem= 3087007744 cpu: 314.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 02:41:39 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 Wed Mar 14 02:47:30 2018, MaxMem= 3087007744 cpu: 4210.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.13171137D+00 1.48885551D+00 6.91178514D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000012092 -0.000078110 0.000103181 2 6 -0.000134109 -0.000005540 -0.000021610 3 6 -0.000050833 0.000007071 0.000049198 4 6 -0.000059750 -0.000064647 -0.000218544 5 6 -0.000199781 0.000017997 -0.000013561 6 6 -0.000207829 -0.000098495 -0.000296041 7 6 -0.000163760 -0.000097854 -0.000202848 8 8 0.000061421 -0.000102185 -0.000000193 9 14 0.000054960 -0.000019387 -0.000025299 10 1 -0.000012811 -0.000013269 -0.000005321 11 6 -0.000007101 0.000067096 0.000077721 12 6 0.000081434 -0.000066944 0.000091224 13 6 -0.000030234 0.000068928 0.000121475 14 6 0.000263390 0.000006389 0.000035406 15 6 0.000291342 0.000120609 -0.000105145 16 6 0.000388549 0.000218176 0.000069098 17 6 0.000262196 -0.000031728 0.000207296 18 6 0.001293425 -0.000667492 -0.000033041 19 1 -0.000038656 0.000106691 -0.000003019 20 1 -0.000327398 -0.000017300 0.000227181 21 1 -0.000252391 -0.000073589 0.000136957 22 1 -0.000051291 0.000059878 -0.000034919 23 1 -0.001099532 0.000808043 0.000067246 24 1 0.000004611 0.000000039 -0.000001413 25 1 0.000000326 0.000007379 -0.000009807 26 6 0.000038387 0.000046452 0.000161073 27 6 0.000059555 -0.000035391 0.000145316 28 1 -0.000003975 0.000025096 -0.000003650 29 1 -0.000030223 0.000018420 0.000014787 30 1 -0.000034054 -0.000015749 0.000009579 31 1 -0.000002258 -0.000001438 -0.000003376 32 1 0.000000557 -0.000007118 -0.000001978 33 1 -0.000002538 -0.000002954 -0.000003318 34 1 -0.000006480 -0.000006276 -0.000003776 35 1 -0.000002007 -0.000002103 -0.000000273 36 1 -0.000011122 -0.000002868 0.000007954 37 1 0.000003281 -0.000002383 0.000006026 38 1 -0.000001270 0.000002683 0.000000052 39 8 0.000006806 0.000031159 -0.000117304 40 8 -0.000007774 -0.000070317 -0.000115955 41 6 -0.000036697 -0.000009196 -0.000161097 42 6 -0.000026998 -0.000081727 -0.000152863 43 1 -0.000003089 -0.000012762 -0.000003047 44 1 0.000006840 -0.000002068 -0.000005127 45 1 -0.000005706 -0.000021733 0.000009139 46 1 0.000004680 -0.000001486 0.000002617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293425 RMS 0.000196455 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 02:47:30 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 Pt 74 Step number 1 out of a maximum of 500 Point Number: 74 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.758563 -0.056267 0.352015 2 6 1.663004 1.729036 0.387497 3 6 2.778293 2.489287 0.035904 4 6 0.486825 2.350814 0.793934 5 6 2.716230 3.870981 0.099226 6 6 0.432339 3.736876 0.857066 7 6 1.543765 4.493076 0.514072 8 8 0.409817 -0.669915 0.759183 9 14 -0.911765 -1.172243 -0.375510 10 1 -0.280950 -0.231408 -1.414205 11 6 3.066564 -0.662565 1.444952 12 6 2.460305 -0.688092 -1.197979 13 6 -2.546687 -0.181946 -0.401682 14 6 -3.707524 -0.584775 0.272143 15 6 -2.633151 0.976514 -1.177857 16 6 -4.893934 0.129321 0.166699 17 6 -3.813008 1.705131 -1.284351 18 6 -4.950267 1.278406 -0.613252 19 1 -3.669193 -1.478721 0.880444 20 1 -1.754109 1.310156 -1.721125 21 1 -5.778488 -0.210251 0.691707 22 1 -3.846656 2.599002 -1.895565 23 1 -5.874888 1.832054 -0.701795 24 1 1.801011 -1.499327 -1.517931 25 1 2.459842 0.070313 -1.978568 26 6 3.752898 -1.755577 0.613008 27 6 3.854221 -1.211691 -0.814859 28 1 1.497816 5.573280 0.565703 29 1 3.694478 2.007282 -0.288400 30 1 -0.378436 1.754099 1.055901 31 1 4.727944 -2.008519 1.026502 32 1 3.142921 -2.662503 0.619830 33 1 4.583711 -0.398439 -0.842140 34 1 3.758223 0.157187 1.651827 35 1 2.643884 -1.004290 2.388557 36 1 3.579695 4.463180 -0.173592 37 1 -0.481123 4.223626 1.172693 38 1 4.185628 -1.973387 -1.519139 39 8 -0.436264 -2.500400 -1.320718 40 8 -1.484805 -2.250644 0.847092 41 6 -0.700558 -3.758353 -0.734564 42 6 -0.848782 -3.491703 0.760873 43 1 -1.630040 -4.169535 -1.144073 44 1 0.114027 -4.451746 -0.958856 45 1 -1.440025 -4.263650 1.260467 46 1 0.142095 -3.459036 1.239293 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26056 NET REACTION COORDINATE UP TO THIS POINT = 19.80558 # 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. 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 14 02:47:32 2018, MaxMem= 3087007744 cpu: 24.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.758836 -0.057618 0.353126 2 6 0 1.659789 1.727433 0.385843 3 6 0 2.775334 2.489237 0.038265 4 6 0 0.480297 2.347554 0.785080 5 6 0 2.709951 3.870937 0.098185 6 6 0 0.422507 3.733610 0.844786 7 6 0 1.534044 4.491428 0.505661 8 8 0 0.410964 -0.673581 0.759678 9 14 0 -0.910316 -1.172711 -0.375831 10 1 0 -0.278550 -0.231054 -1.413433 11 6 0 3.066356 -0.660133 1.448457 12 6 0 2.463367 -0.690759 -1.195088 13 6 0 -2.543219 -0.179218 -0.398305 14 6 0 -3.703233 -0.581382 0.276100 15 6 0 -2.628827 0.980274 -1.173103 16 6 0 -4.888390 0.134420 0.172741 17 6 0 -3.807290 1.709783 -1.278437 18 6 0 -4.943830 1.283475 -0.607087 19 1 0 -3.665708 -1.474269 0.885451 20 1 0 -1.750666 1.316545 -1.712952 21 1 0 -5.772849 -0.202587 0.701105 22 1 0 -3.840856 2.605714 -1.887069 23 1 0 -5.868719 1.846176 -0.686433 24 1 0 1.804874 -1.502511 -1.515389 25 1 0 2.463913 0.066894 -1.976450 26 6 0 3.754360 -1.754365 0.619550 27 6 0 3.856966 -1.213258 -0.809276 28 1 0 1.484983 5.571801 0.554003 29 1 0 3.694247 2.008461 -0.280235 30 1 0 -0.385554 1.749755 1.043381 31 1 0 4.729110 -2.005719 1.034775 32 1 0 3.145066 -2.661759 0.627653 33 1 0 4.586201 -0.399806 -0.837259 34 1 0 3.757110 0.160685 1.654080 35 1 0 2.643176 -1.000029 2.392521 36 1 0 3.573484 4.464404 -0.171596 37 1 0 -0.494086 4.219123 1.154019 38 1 0 4.189570 -1.976211 -1.511625 39 8 0 -0.436862 -2.499160 -1.324632 40 8 0 -1.484545 -2.253841 0.843881 41 6 0 -0.702200 -3.758493 -0.741881 42 6 0 -0.850241 -3.495611 0.754304 43 1 0 -1.631889 -4.168033 -1.152678 44 1 0 0.111940 -4.451901 -0.968054 45 1 0 -1.442505 -4.268299 1.251716 46 1 0 0.140692 -3.465646 1.232810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788096 0.000000 3 C 2.760231 1.394846 0.000000 4 C 2.757915 1.391094 2.417643 0.000000 5 C 4.050081 2.404203 1.384543 2.786373 0.000000 6 C 4.049804 2.401300 2.781139 1.388544 2.410118 7 C 4.557149 2.769447 2.401671 2.405130 1.390612 8 O 1.536702 2.732066 4.014237 3.022038 5.135714 9 Si 2.983149 3.949230 5.212039 3.959013 6.226508 10 H 2.702175 3.290931 4.339772 3.472540 5.295513 11 C 1.808973 2.967836 3.462927 4.021685 4.741397 12 C 1.814993 2.998789 3.425034 4.133398 4.747887 13 C 4.368880 4.681398 5.966427 4.114199 6.651771 14 C 5.487664 5.839921 7.173360 5.132217 7.809208 15 C 4.760061 4.623937 5.740152 3.920535 6.202795 16 C 6.652445 6.742533 8.018473 5.839155 8.467698 17 C 6.063617 5.714813 6.758120 4.800860 7.002864 18 C 6.902627 6.692592 7.839377 5.700135 8.110039 19 H 5.631691 6.233893 7.610133 5.639660 8.357035 20 H 4.298093 4.025541 4.992659 3.504332 5.449976 21 H 7.541112 7.685602 8.986473 6.753673 9.429475 22 H 6.593054 6.016195 6.891622 5.087179 6.960970 23 H 7.929988 7.605414 8.698182 6.536570 8.849230 24 H 2.362453 3.750769 4.392002 4.676501 5.683021 25 H 2.437122 2.997405 3.166040 4.094166 4.339976 26 C 2.632879 4.069983 4.393694 5.250965 5.745140 27 C 2.662487 3.860513 3.949269 5.159772 5.290384 28 H 5.639655 3.852013 3.381300 3.385049 2.145054 29 H 2.900973 2.159087 1.084892 3.402845 2.140293 30 H 2.888158 2.148554 3.398280 1.083412 3.869749 31 H 3.616943 4.876297 5.001490 6.088165 6.284050 32 H 2.962862 4.639992 5.197773 5.676178 6.568544 33 H 3.086763 3.819033 3.520278 5.199848 4.757585 34 H 2.394418 2.908931 2.999482 4.034236 4.157321 35 H 2.414400 3.526025 4.211290 4.297467 5.384676 36 H 4.900710 3.385849 2.140647 3.868344 1.081977 37 H 4.899754 3.381980 3.863485 2.142033 3.391441 38 H 3.614798 4.870026 4.933807 6.142353 6.242587 39 O 3.687424 5.018542 6.087676 5.364952 7.246032 40 O 3.947626 5.093838 6.425914 5.003689 7.460748 41 C 4.577359 6.078333 7.192774 6.404195 8.399802 42 C 4.334515 5.806566 7.033911 5.992817 8.208013 43 H 5.537145 6.925223 8.072249 7.118224 9.221782 44 H 4.875193 6.512530 7.502383 7.031483 8.783858 45 H 5.365248 6.806083 8.057724 6.905392 9.209814 46 H 3.873873 5.476594 6.620340 5.840299 7.855820 6 7 8 9 10 6 C 0.000000 7 C 1.387375 0.000000 8 O 4.408028 5.291800 0.000000 9 Si 5.228604 6.231724 1.812261 0.000000 10 H 4.616232 5.410199 2.322428 1.537031 0.000000 11 C 5.163267 5.456686 2.743301 4.405074 4.422999 12 C 5.282162 5.532743 2.834389 3.505025 2.788747 13 C 5.064685 6.265474 3.211311 1.911519 2.482318 14 C 5.997024 7.294873 4.143546 2.928322 3.834802 15 C 4.578578 5.698767 3.963737 2.867799 2.654973 16 C 6.450693 7.768013 5.392635 4.223102 4.888778 17 C 5.147342 6.280955 5.256235 4.185203 4.029526 18 C 6.075250 7.313824 5.862758 4.728167 4.970798 19 H 6.620964 7.922828 4.156462 3.045317 4.278235 20 H 4.136050 5.078528 3.840202 2.947962 2.156827 21 H 7.341439 8.686924 6.202000 5.073968 5.887224 22 H 5.187625 6.178238 5.986403 5.014818 4.578385 23 H 6.744374 7.951060 6.919165 5.813426 6.007780 24 H 5.907480 6.331294 2.793929 2.963042 2.442878 25 H 5.056829 5.157716 3.499900 3.934974 2.815468 26 C 6.424161 6.629683 3.516536 4.805029 4.766325 27 C 6.245233 6.298290 3.824630 4.787118 4.293276 28 H 2.142979 1.082567 6.340396 7.217374 6.376048 29 H 3.866018 3.383671 4.365171 5.597410 4.699222 30 H 2.151298 3.389804 2.566610 3.290948 3.157688 31 H 7.177940 7.259568 4.527323 5.872549 5.849770 32 H 6.954151 7.333373 3.383134 4.435129 4.668566 33 H 6.103340 5.919735 4.478590 5.569739 4.901658 34 H 4.953819 5.001621 3.562674 5.261496 5.084254 35 H 5.452906 5.911557 2.784872 4.507870 4.859330 36 H 3.390538 2.149121 6.104727 7.205778 6.199004 37 H 1.082354 2.146586 4.991310 5.620103 5.142212 38 H 7.235018 7.276785 4.597121 5.286253 4.797843 39 O 6.655247 7.490178 2.897567 1.698191 2.275358 40 O 6.283822 7.397630 2.469264 1.728086 3.262140 41 C 7.740419 8.638190 3.607006 2.619842 3.615699 42 C 7.340961 8.339030 3.091039 2.583927 3.960208 43 H 8.405139 9.368003 4.476779 3.177438 4.171249 44 H 8.389603 9.174821 4.165354 3.485516 4.262205 45 H 8.226446 9.281662 4.074242 3.537627 4.975657 46 H 7.215211 8.110807 2.844737 2.991637 4.200113 11 12 13 14 15 11 C 0.000000 12 C 2.711617 0.000000 13 C 5.925297 5.095335 0.000000 14 C 6.870805 6.340609 1.400782 0.000000 15 C 6.480635 5.359411 1.397163 2.386065 0.000000 16 C 8.095477 7.523311 2.433986 1.388399 2.762678 17 C 7.765272 6.714960 2.437382 2.770713 1.389983 18 C 8.495054 7.688297 2.818864 2.407652 2.402403 19 H 6.804445 6.519823 2.141300 1.081650 3.367128 20 H 6.091426 4.696332 2.143303 3.372087 1.084289 21 H 8.882534 8.465761 3.411708 2.146491 3.846646 22 H 8.336730 7.147643 3.414107 3.854325 2.149608 23 H 9.522337 8.724588 3.904381 3.392468 3.388736 24 H 3.329462 1.093227 4.680267 5.864909 5.093044 25 H 3.552675 1.088377 5.255710 6.597570 5.235994 26 C 1.535507 2.467961 6.570892 7.557086 7.171955 27 C 2.455274 1.537522 6.496192 7.663806 6.856345 28 H 6.491363 6.575425 7.085728 8.053353 6.402223 29 H 3.240991 3.104483 6.611042 7.857450 6.468049 30 H 4.229342 4.368433 3.233406 4.126732 3.246102 31 H 2.178644 3.440204 7.633911 8.585379 8.241973 32 H 2.164815 2.769827 6.290643 7.165945 7.060098 33 H 2.757209 2.172353 7.146326 8.365839 7.353506 34 H 1.092321 3.242913 6.634905 7.622743 7.031706 35 H 1.088975 3.605401 5.946523 6.703090 6.665530 36 H 5.398391 5.371741 7.683013 8.866285 7.184069 37 H 6.047361 6.194495 5.094513 5.840738 4.523578 38 H 3.428667 2.175398 7.056848 8.212055 7.439485 39 O 4.831623 3.420296 3.267561 4.112104 4.115111 40 O 4.859641 4.710269 2.639674 2.835856 3.979587 41 C 5.347843 4.431388 4.039629 4.487373 5.133591 42 C 4.884825 4.758920 3.897838 4.106212 5.187660 43 H 6.414419 5.372555 4.160558 4.381317 5.243984 44 H 5.380112 4.441503 5.062638 5.575337 6.087888 45 H 5.778182 5.834508 4.544747 4.433518 5.902087 46 H 4.059177 4.357695 4.545825 4.900003 5.764101 16 17 18 19 20 16 C 0.000000 17 C 2.399264 0.000000 18 C 1.389796 1.387145 0.000000 19 H 2.142613 3.852356 3.386210 0.000000 20 H 3.846891 2.138490 3.379397 4.267052 0.000000 21 H 1.083978 3.382184 2.146397 2.468036 4.930860 22 H 3.383406 1.083629 2.145511 4.935971 2.461944 23 H 2.151589 2.149085 1.085518 4.283625 4.276986 24 H 7.094301 6.470809 7.357427 5.974286 4.541803 25 H 7.660283 6.520298 7.630850 6.938149 4.403832 26 C 8.858006 8.531191 9.294709 7.430112 6.721337 27 C 8.902912 8.216148 9.150331 7.715623 6.217884 28 H 8.386321 6.803027 7.814570 8.734220 5.806524 29 H 8.796527 7.573551 8.674607 8.225398 5.672611 30 H 4.862392 4.135300 4.870250 4.602030 3.106215 31 H 9.890379 9.593020 10.347960 8.412948 7.782991 32 H 8.518332 8.430825 9.084035 6.918326 6.728561 33 H 9.543237 8.665777 9.680284 8.498011 6.623337 34 H 8.771529 8.259510 9.059795 7.639508 6.558088 35 H 7.933403 7.901108 8.471994 6.503704 6.444166 36 H 9.511606 7.955429 9.102340 9.422902 6.374274 37 H 6.079278 4.815698 5.614245 6.522732 4.268896 38 H 9.471072 8.808558 9.739750 8.228201 6.794791 39 O 5.384605 5.392321 5.927559 4.044788 4.054194 40 O 4.211934 5.060603 5.156023 2.316664 4.399532 41 C 5.789256 6.311221 6.590222 4.080228 5.272407 42 C 5.460951 6.322365 6.438207 3.468411 5.482241 43 H 5.556315 6.268724 6.401997 3.942937 5.514400 44 H 6.880338 7.309107 7.654126 5.154841 6.107303 45 H 5.694053 6.908788 6.821775 3.589343 6.330459 46 H 6.275020 6.976961 7.196647 4.309862 5.926559 21 22 23 24 25 21 H 0.000000 22 H 4.279929 0.000000 23 H 2.476264 2.476016 0.000000 24 H 8.001533 6.992133 8.413377 0.000000 25 H 8.665227 6.797331 8.617584 1.763502 0.000000 26 C 9.653101 9.109376 10.357275 2.902049 3.423661 27 C 9.799798 8.660407 10.196283 2.189370 2.222989 28 H 9.275846 6.566664 8.336421 7.377710 6.137223 29 H 9.771267 7.727639 9.572965 4.173998 2.856668 30 H 5.740360 4.610782 5.750361 4.682148 4.480052 31 H 10.660852 10.161044 11.406737 3.912507 4.300503 32 H 9.251061 9.103473 10.163495 2.780755 3.832867 33 H 10.474511 9.008360 10.694510 3.067832 2.453502 34 H 9.584375 8.731952 10.048655 4.077128 3.855114 35 H 8.621268 8.564983 9.488583 4.028275 4.500930 36 H 10.483146 7.833902 9.812002 6.366933 4.881264 37 H 6.900868 4.801268 6.156690 6.719229 5.982524 38 H 10.358170 9.253255 10.791699 2.431291 2.714449 39 O 6.152285 6.161433 6.985293 2.460708 3.927340 40 O 4.755795 6.051906 6.194594 4.117151 5.378699 41 C 6.359100 7.187889 7.622881 3.460230 5.116836 42 C 5.922745 7.290185 7.469641 4.021640 5.579612 43 H 6.025680 7.162577 7.371487 4.364391 5.948848 44 H 7.448053 8.141198 8.689843 3.444489 5.193087 45 H 5.965322 7.928185 7.793241 5.084479 6.668962 46 H 6.774970 7.902391 8.246937 3.765103 5.308064 26 27 28 29 30 26 C 0.000000 27 C 1.531296 0.000000 28 H 7.669881 7.315864 0.000000 29 H 3.869378 3.268920 4.274833 0.000000 30 H 5.440347 5.496432 4.283274 4.296937 0.000000 31 H 1.088912 2.188414 8.256774 4.349004 6.345349 32 H 1.093009 2.160954 8.399573 4.789240 5.665648 33 H 2.156173 1.092827 6.871191 2.627853 5.733740 34 H 2.176621 2.822377 5.971005 2.675781 4.478813 35 H 2.224226 3.430781 6.921742 4.159253 4.307516 36 H 6.271500 5.720388 2.472784 2.461309 4.951714 37 H 7.349660 7.231662 2.471128 4.948357 2.474226 38 H 2.186442 1.089044 8.279740 4.199914 6.429824 39 O 4.679840 4.511773 8.506655 6.202861 4.864504 40 O 5.267440 5.687484 8.375131 6.800790 4.156485 41 C 5.072568 5.221950 9.670443 7.266335 5.798984 42 C 4.924677 5.460011 9.365434 7.212313 5.273838 43 H 6.162650 6.243088 10.367836 8.202314 6.433991 44 H 4.802542 4.953710 10.231154 7.419050 6.538647 45 H 5.807487 6.454871 10.290023 8.254139 6.113716 46 H 4.045141 4.801465 9.162060 6.699471 5.245305 31 32 33 34 35 31 H 0.000000 32 H 1.762195 0.000000 33 H 2.470605 3.056021 0.000000 34 H 2.453901 3.065019 2.684830 0.000000 35 H 2.684401 2.475480 3.816686 1.770142 0.000000 36 H 6.682312 7.183630 5.012908 4.678547 6.107388 37 H 8.126786 7.801732 7.149057 5.898613 6.214164 38 H 2.603099 2.477392 1.759869 3.843831 4.311220 39 O 5.700663 4.082654 5.465893 5.791106 5.054825 40 O 6.221536 4.652574 6.566402 5.827633 4.583493 41 C 5.977278 4.228464 6.265545 6.402033 5.350246 42 C 5.781661 4.083360 6.455384 5.950276 4.595176 43 H 7.065611 5.315801 7.277614 7.460362 6.393815 44 H 5.595837 3.866619 6.037847 6.437298 5.442062 45 H 6.576866 4.900636 7.461525 6.842060 5.354980 46 H 4.819148 3.168393 5.783348 5.138699 3.699544 36 37 38 39 40 36 H 0.000000 37 H 4.285154 0.000000 38 H 6.607326 8.211239 0.000000 39 O 8.118103 7.161167 4.659647 0.000000 40 O 8.470518 6.555643 6.149883 2.420800 0.000000 41 C 9.285619 8.202444 5.262931 1.412771 2.321784 42 C 9.153604 7.733287 5.730855 2.342172 1.397267 43 H 10.128050 8.772675 6.230754 2.059804 2.769854 44 H 9.597767 8.947464 4.801206 2.059497 3.265476 45 H 10.170844 8.540806 6.679070 3.283099 2.055757 46 H 8.754548 7.711343 5.113096 2.794311 2.064250 41 42 43 44 45 41 C 0.000000 42 C 1.526300 0.000000 43 H 1.095810 2.167881 0.000000 44 H 1.093066 2.192441 1.776402 0.000000 45 H 2.186866 1.093271 2.413925 2.716134 0.000000 46 H 2.166940 1.100824 3.053841 2.411914 1.775140 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2824853 0.1991273 0.1291866 Leave Link 202 at Wed Mar 14 02:47:34 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2347.2396931857 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036545352 Hartrees. Nuclear repulsion after empirical dispersion term = 2347.2360386505 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3716 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 = 262 GePol: Fraction of low-weight points (<1% of avg) = 7.05% GePol: Cavity surface area = 398.497 Ang**2 GePol: Cavity volume = 504.991 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083962464 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2347.2276424041 Hartrees. Leave Link 301 at Wed Mar 14 02:47:34 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= 61075 NPrTT= 188181 LenC2= 52439 LenP2D= 112079. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.73D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 02:47:38 2018, MaxMem= 3087007744 cpu: 41.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 02:47:38 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000024 0.000121 0.000099 Rot= 1.000000 0.000028 0.000001 -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= -1555.75309687444 Leave Link 401 at Wed Mar 14 02:47:48 2018, MaxMem= 3087007744 cpu: 119.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 9.14D-15 for 2332 380. Iteration 1 A^-1*A deviation from unit magnitude is 1.84D-14 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-11 for 2877 2872. E= -1556.37499580067 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37499580067 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-05 BMatP= 7.77D-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= 0.691 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=3.28D-03 OVMax= 1.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.11D-05 CP: 1.00D+00 E= -1556.37509803527 Delta-E= -0.000102234604 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37509803527 IErMin= 2 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 7.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-01 0.108D+01 Coeff: -0.821D-01 0.108D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=3.43D-04 DE=-1.02D-04 OVMax= 6.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.09D+00 E= -1556.37510337131 Delta-E= -0.000005336041 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37510337131 IErMin= 3 ErrMin= 4.81D-05 ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.439D+00 0.616D+00 Coeff: -0.548D-01 0.439D+00 0.616D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.19D-04 DE=-5.34D-06 OVMax= 4.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.10D+00 8.88D-01 E= -1556.37510456176 Delta-E= -0.000001190446 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37510456176 IErMin= 4 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02-0.667D-01 0.243D+00 0.827D+00 Coeff: -0.315D-02-0.667D-01 0.243D+00 0.827D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=2.90D-05 DE=-1.19D-06 OVMax= 1.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 1.10D+00 1.04D+00 9.48D-01 E= -1556.37510477657 Delta-E= -0.000000214811 Rises=F Damp=F DIIS: error= 5.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37510477657 IErMin= 5 ErrMin= 5.49D-06 ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.591D-01 0.632D-01 0.349D+00 0.645D+00 Coeff: 0.233D-02-0.591D-01 0.632D-01 0.349D+00 0.645D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.05D-05 DE=-2.15D-07 OVMax= 3.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.10D+00 1.05D+00 1.00D+00 8.95D-01 E= -1556.37510479193 Delta-E= -0.000000015359 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37510479193 IErMin= 6 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.168D-01-0.264D-02 0.459D-01 0.266D+00 0.706D+00 Coeff: 0.132D-02-0.168D-01-0.264D-02 0.459D-01 0.266D+00 0.706D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=4.18D-06 DE=-1.54D-08 OVMax= 1.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.10D+00 1.06D+00 1.01D+00 9.67D-01 CP: 9.04D-01 E= -1556.37510479368 Delta-E= -0.000000001759 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37510479368 IErMin= 7 ErrMin= 3.11D-07 ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-11 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03 0.143D-02-0.749D-02-0.227D-01 0.104D-01 0.196D+00 Coeff-Com: 0.823D+00 Coeff: 0.132D-03 0.143D-02-0.749D-02-0.227D-01 0.104D-01 0.196D+00 Coeff: 0.823D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.06D-06 DE=-1.76D-09 OVMax= 3.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.10D+00 1.06D+00 1.01D+00 9.85D-01 CP: 9.93D-01 9.56D-01 E= -1556.37510479376 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37510479376 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 7.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-04 0.216D-02-0.357D-02-0.151D-01-0.166D-01 0.380D-01 Coeff-Com: 0.400D+00 0.595D+00 Coeff: -0.444D-04 0.216D-02-0.357D-02-0.151D-01-0.166D-01 0.380D-01 Coeff: 0.400D+00 0.595D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.66D-09 MaxDP=4.93D-07 DE=-7.46D-11 OVMax= 1.14D-06 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.37510479 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0037 KE= 1.550700282236D+03 PE=-8.352626214724D+03 EE= 2.898323185290D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.27 (included in total energy above) Leave Link 502 at Wed Mar 14 03:08:02 2018, MaxMem= 3087007744 cpu: 14474.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 03:08:02 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.49733810D+02 Leave Link 801 at Wed Mar 14 03:08:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 03:08:02 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 Mar 14 03:08:03 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 03:08:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 03:08:03 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= 61075 NPrTT= 188181 LenC2= 52439 LenP2D= 112079. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 296 Leave Link 701 at Wed Mar 14 03:08:29 2018, MaxMem= 3087007744 cpu: 314.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 03:08:29 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 Wed Mar 14 03:14:21 2018, MaxMem= 3087007744 cpu: 4219.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.13018800D+00 1.49257765D+00 6.95964095D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000037613 -0.000091882 0.000092768 2 6 -0.000089852 0.000007715 -0.000020231 3 6 -0.000077665 0.000004753 0.000067623 4 6 -0.000194058 -0.000106066 -0.000236992 5 6 -0.000194476 0.000029871 0.000006692 6 6 -0.000330869 -0.000023710 -0.000289045 7 6 -0.000230342 0.000002754 -0.000227066 8 8 0.000050898 -0.000127797 0.000043428 9 14 0.000079119 -0.000053860 -0.000058613 10 1 -0.000001580 0.000026059 0.000010811 11 6 -0.000002946 0.000061428 0.000113439 12 6 0.000077166 -0.000061513 0.000068194 13 6 0.000389421 -0.000017156 -0.000128150 14 6 0.000056300 -0.000035973 0.000170929 15 6 0.000022626 -0.000265956 0.000367823 16 6 -0.000360135 0.000244731 0.000274775 17 6 -0.000057829 0.000504398 -0.000034940 18 6 -0.001502985 0.001154823 0.000592558 19 1 0.000051634 -0.000142201 0.000006102 20 1 0.000618642 0.000045527 -0.000402692 21 1 0.000166704 0.000058931 -0.000142843 22 1 0.000051883 -0.000090134 0.000040489 23 1 0.001180787 -0.000943422 -0.000100850 24 1 -0.000006064 0.000002520 -0.000001764 25 1 -0.000009142 -0.000004592 0.000009505 26 6 0.000046114 0.000026441 0.000189008 27 6 0.000080138 -0.000038949 0.000152593 28 1 0.000044317 -0.000079964 0.000008893 29 1 -0.000062432 0.000030949 0.000011726 30 1 0.000092126 0.000036830 0.000011765 31 1 -0.000013373 0.000001908 -0.000019444 32 1 0.000000696 0.000004602 -0.000007544 33 1 -0.000003681 0.000005141 -0.000003259 34 1 0.000004661 -0.000002474 -0.000002026 35 1 0.000005668 -0.000004807 -0.000014974 36 1 -0.000004078 0.000001496 0.000004353 37 1 0.000160241 -0.000065068 -0.000015974 38 1 -0.000011790 0.000005682 -0.000007903 39 8 0.000002619 0.000010307 -0.000119466 40 8 0.000017847 -0.000110064 -0.000114836 41 6 -0.000028455 0.000011134 -0.000173434 42 6 -0.000043933 -0.000095700 -0.000162402 43 1 0.000009320 0.000018768 0.000015449 44 1 -0.000019885 0.000021238 0.000022033 45 1 0.000007992 0.000037685 -0.000001110 46 1 -0.000008959 0.000005598 0.000004603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502985 RMS 0.000249445 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 03:14:22 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 75 Step number 1 out of a maximum of 500 Point Number: 75 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.758836 -0.057618 0.353126 2 6 1.659789 1.727433 0.385843 3 6 2.775334 2.489237 0.038265 4 6 0.480297 2.347554 0.785080 5 6 2.709951 3.870937 0.098185 6 6 0.422507 3.733610 0.844786 7 6 1.534044 4.491428 0.505661 8 8 0.410964 -0.673581 0.759678 9 14 -0.910316 -1.172711 -0.375831 10 1 -0.278550 -0.231054 -1.413433 11 6 3.066356 -0.660133 1.448457 12 6 2.463367 -0.690759 -1.195088 13 6 -2.543219 -0.179218 -0.398305 14 6 -3.703233 -0.581382 0.276100 15 6 -2.628827 0.980274 -1.173103 16 6 -4.888390 0.134420 0.172741 17 6 -3.807290 1.709783 -1.278437 18 6 -4.943830 1.283475 -0.607087 19 1 -3.665708 -1.474269 0.885451 20 1 -1.750666 1.316545 -1.712952 21 1 -5.772849 -0.202587 0.701105 22 1 -3.840856 2.605714 -1.887069 23 1 -5.868719 1.846176 -0.686433 24 1 1.804874 -1.502511 -1.515389 25 1 2.463913 0.066894 -1.976450 26 6 3.754360 -1.754365 0.619550 27 6 3.856966 -1.213258 -0.809276 28 1 1.484983 5.571801 0.554003 29 1 3.694247 2.008461 -0.280235 30 1 -0.385554 1.749755 1.043381 31 1 4.729110 -2.005719 1.034775 32 1 3.145066 -2.661759 0.627653 33 1 4.586201 -0.399806 -0.837259 34 1 3.757110 0.160685 1.654080 35 1 2.643176 -1.000029 2.392521 36 1 3.573484 4.464404 -0.171596 37 1 -0.494086 4.219123 1.154019 38 1 4.189570 -1.976211 -1.511625 39 8 -0.436862 -2.499160 -1.324632 40 8 -1.484545 -2.253841 0.843881 41 6 -0.702200 -3.758493 -0.741881 42 6 -0.850241 -3.495611 0.754304 43 1 -1.631889 -4.168033 -1.152678 44 1 0.111940 -4.451901 -0.968054 45 1 -1.442505 -4.268299 1.251716 46 1 0.140692 -3.465646 1.232810 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26371 NET REACTION COORDINATE UP TO THIS POINT = 20.06929 # 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 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 14 03:14:22 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 1.759221 -0.058924 0.354770 2 6 0 1.656436 1.726101 0.384250 3 6 0 2.771733 2.489512 0.039669 4 6 0 0.474161 2.344685 0.777373 5 6 0 2.703491 3.871179 0.096646 6 6 0 0.413419 3.730729 0.833978 7 6 0 1.524790 4.490107 0.497954 8 8 0 0.412274 -0.677537 0.760619 9 14 0 -0.908557 -1.174057 -0.377288 10 1 0 -0.275108 -0.230125 -1.411941 11 6 0 3.066583 -0.657628 1.452368 12 6 0 2.466354 -0.693199 -1.191784 13 6 0 -2.540374 -0.179655 -0.399007 14 6 0 -3.700307 -0.578460 0.279140 15 6 0 -2.624863 0.980506 -1.172810 16 6 0 -4.884238 0.142334 0.181274 17 6 0 -3.802332 1.715465 -1.272189 18 6 0 -4.938955 1.293464 -0.595953 19 1 0 -3.663283 -1.473727 0.885628 20 1 0 -1.745967 1.310786 -1.719494 21 1 0 -5.768180 -0.193869 0.709823 22 1 0 -3.834553 2.610550 -1.881708 23 1 0 -5.861467 1.851498 -0.679294 24 1 0 1.808725 -1.505575 -1.512306 25 1 0 2.467434 0.063748 -1.973782 26 6 0 3.756085 -1.752940 0.626144 27 6 0 3.859782 -1.214364 -0.803569 28 1 0 1.473982 5.570271 0.544576 29 1 0 3.692664 2.009999 -0.274333 30 1 0 -0.390998 1.745729 1.034318 31 1 0 4.730597 -2.002894 1.042640 32 1 0 3.147359 -2.660698 0.635320 33 1 0 4.588586 -0.400548 -0.832274 34 1 0 3.756507 0.164195 1.656785 35 1 0 2.643067 -0.996084 2.396746 36 1 0 3.567050 4.465802 -0.170498 37 1 0 -0.504501 4.214873 1.139600 38 1 0 4.193379 -1.978372 -1.504274 39 8 0 -0.435641 -2.498861 -1.328386 40 8 0 -1.484304 -2.256642 0.840204 41 6 0 -0.703424 -3.758910 -0.748361 42 6 0 -0.851557 -3.499018 0.748282 43 1 0 -1.633787 -4.165713 -1.160322 44 1 0 0.109449 -4.453270 -0.975667 45 1 0 -1.445136 -4.271783 1.243892 46 1 0 0.139219 -3.471372 1.227238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788225 0.000000 3 C 2.760253 1.394783 0.000000 4 C 2.758135 1.391031 2.417441 0.000000 5 C 4.050183 2.404246 1.384524 2.786303 0.000000 6 C 4.049974 2.401225 2.780861 1.388529 2.409940 7 C 4.557318 2.769475 2.401515 2.405148 1.390488 8 O 1.536770 2.732594 4.014600 3.022901 5.136278 9 Si 2.982695 3.945889 5.209618 3.953061 6.223014 10 H 2.699828 3.283897 4.334378 3.461812 5.288533 11 C 1.808967 2.968426 3.462246 4.023699 4.741298 12 C 1.814985 2.998810 3.426278 4.132209 4.748666 13 C 4.366838 4.675319 5.961155 4.104093 6.644775 14 C 5.484714 5.832388 7.166387 5.120469 7.800079 15 C 4.757532 4.616262 5.733276 3.907448 6.193454 16 C 6.648771 6.732751 8.008944 5.823927 8.454885 17 C 6.060225 5.704564 6.748218 4.783828 6.989030 18 C 6.899158 6.681852 7.828745 5.682685 8.095139 19 H 5.629122 6.228137 7.604757 5.631201 8.350228 20 H 4.297094 4.021762 4.989354 3.497465 5.445333 21 H 7.536978 7.675755 8.976622 6.739112 9.416465 22 H 6.589251 6.005645 6.881086 5.070149 6.946156 23 H 7.924259 7.593794 8.686547 6.519608 8.834008 24 H 2.362461 3.750179 4.392805 4.674205 5.683204 25 H 2.436959 2.996906 3.167162 4.092024 4.340383 26 C 2.632641 4.070720 4.394463 5.252088 5.746219 27 C 2.662545 3.861603 3.951405 5.160294 5.292461 28 H 5.639612 3.851836 3.380852 3.385003 2.144585 29 H 2.900762 2.158832 1.084733 3.402479 2.140112 30 H 2.888252 2.148246 3.397853 1.083175 3.869448 31 H 3.616802 4.877432 5.002481 6.090078 6.285602 32 H 2.962239 4.640031 5.198131 5.676268 6.569064 33 H 3.087246 3.821004 3.523307 5.201515 4.760685 34 H 2.394614 2.910188 2.998657 4.037536 4.157476 35 H 2.414357 3.526170 4.209721 4.299681 5.383712 36 H 4.900745 3.385875 2.140659 3.868276 1.081978 37 H 4.899565 3.381448 3.862697 2.141633 3.390736 38 H 3.614616 4.870906 4.936277 6.142257 6.244995 39 O 3.688323 5.015996 6.086271 5.359281 7.243084 40 O 3.947919 5.092582 6.425005 5.001174 7.459270 41 C 4.579456 6.077590 7.193086 6.400660 8.398772 42 C 4.336503 5.807273 7.035116 5.992265 8.208703 43 H 5.538386 6.922769 8.070973 7.112199 9.218653 44 H 4.878738 6.513614 7.504724 7.029819 8.784951 45 H 5.367180 6.806860 8.058986 6.904997 9.210597 46 H 3.876907 5.479626 6.623639 5.843037 7.859185 6 7 8 9 10 6 C 0.000000 7 C 1.387340 0.000000 8 O 4.408876 5.292564 0.000000 9 Si 5.222232 6.226554 1.812722 0.000000 10 H 4.605061 5.400734 2.322216 1.537131 0.000000 11 C 5.165206 5.457766 2.743040 4.406368 4.421982 12 C 5.281041 5.532488 2.833967 3.504947 2.789000 13 C 5.053340 6.255939 3.211035 1.911055 2.481938 14 C 5.983285 7.282850 4.141855 2.929079 3.835764 15 C 4.563122 5.685805 3.963768 2.867177 2.654084 16 C 6.431779 7.751068 5.390813 4.225034 4.890925 17 C 5.125406 6.261811 5.255632 4.186181 4.030653 18 C 6.052509 7.293500 5.861807 4.730812 4.973794 19 H 6.611242 7.914146 4.154480 3.045205 4.278446 20 H 4.127867 5.071785 3.842186 2.945712 2.152306 21 H 7.323254 8.670175 6.199558 5.075284 5.888722 22 H 5.164786 6.157766 5.985728 5.014776 4.578183 23 H 6.722774 7.931264 6.915865 5.811755 6.006441 24 H 5.905151 6.330085 2.793191 2.963409 2.445241 25 H 5.054625 5.156618 3.500019 3.934243 2.814882 26 C 6.425514 6.631044 3.515060 4.806336 4.766893 27 C 6.246032 6.299773 3.823635 4.787525 4.293734 28 H 2.143004 1.082363 6.341057 7.211954 6.366464 29 H 3.865581 3.383348 4.365196 5.596432 4.696331 30 H 2.151150 3.389622 2.567561 3.284151 3.146683 31 H 7.180250 7.261746 4.525928 5.873945 5.850193 32 H 6.954439 7.333868 3.380728 4.436884 4.670358 33 H 6.105396 5.922404 4.478350 5.569911 4.901079 34 H 4.957158 5.003696 3.563078 5.262242 5.081977 35 H 5.454936 5.912212 2.784748 4.510097 4.858862 36 H 3.390382 2.149011 6.105205 7.202904 6.193148 37 H 1.081840 2.146039 4.991971 5.612911 5.130399 38 H 7.235285 7.278153 4.595506 5.286471 4.799194 39 O 6.648647 7.484951 2.898297 1.698041 2.275943 40 O 6.280924 7.395297 2.469194 1.727936 3.262068 41 C 7.736009 8.635076 3.607862 2.619397 3.616092 42 C 7.340078 8.338814 3.091630 2.583719 3.960369 43 H 8.397742 9.362142 4.477025 3.176335 4.171111 44 H 8.387196 9.173808 4.166840 3.485346 4.263001 45 H 8.225719 9.281573 4.074571 3.537237 4.975682 46 H 7.218040 8.113989 2.845665 2.991654 4.200311 11 12 13 14 15 11 C 0.000000 12 C 2.711656 0.000000 13 C 5.924020 5.095051 0.000000 14 C 6.868299 6.340702 1.401562 0.000000 15 C 6.478241 5.359305 1.397098 2.386444 0.000000 16 C 8.091426 7.524268 2.436001 1.389537 2.764209 17 C 7.761235 6.715992 2.438537 2.771123 1.391572 18 C 8.490642 7.690282 2.821712 2.409178 2.405353 19 H 6.802816 6.518996 2.141456 1.081989 3.367305 20 H 6.090648 4.694474 2.143871 3.373906 1.086466 21 H 8.878034 8.465990 3.412981 2.146973 3.847584 22 H 8.332030 7.147879 3.414461 3.854487 2.150099 23 H 9.515764 8.723000 3.903050 3.390266 3.387888 24 H 3.330242 1.093236 4.681043 5.866708 5.094366 25 H 3.552163 1.088343 5.255216 6.597660 5.235789 26 C 1.535503 2.468059 6.570506 7.556296 7.171085 27 C 2.455274 1.537519 6.495867 7.663654 6.855977 28 H 6.492087 6.575014 7.075807 8.040562 6.388732 29 H 3.238782 3.106901 6.607639 7.852547 6.463612 30 H 4.231519 4.366733 3.222009 4.113840 3.232203 31 H 2.178660 3.440167 7.633450 8.584410 8.240855 32 H 2.164805 2.770041 6.290923 7.166109 7.060188 33 H 2.757204 2.172271 7.145529 8.364966 7.352355 34 H 1.092325 3.242524 6.632890 7.619287 7.028148 35 H 1.088930 3.605623 5.945658 6.700527 6.663312 36 H 5.397563 5.373067 7.676790 8.857835 7.175773 37 H 6.049110 6.192778 5.081728 5.824913 4.506030 38 H 3.428669 2.175301 7.056942 8.212832 7.439977 39 O 4.836146 3.420621 3.266858 4.114623 4.113744 40 O 4.862321 4.709675 2.639092 2.835799 3.978974 41 C 5.354822 4.432009 4.038255 4.489135 5.131681 42 C 4.890916 4.758678 3.896992 4.106717 5.186651 43 H 6.420770 5.373127 4.158144 4.383028 5.240797 44 H 5.389517 4.442954 5.061412 5.577001 6.086153 45 H 5.784565 5.834255 4.543586 4.433641 5.900741 46 H 4.066608 4.357232 4.545360 4.899979 5.763645 16 17 18 19 20 16 C 0.000000 17 C 2.399545 0.000000 18 C 1.390028 1.388269 0.000000 19 H 2.144411 3.853110 3.388181 0.000000 20 H 3.850578 2.143008 3.384940 4.268053 0.000000 21 H 1.083397 3.382083 2.145886 2.469724 4.933941 22 H 3.383759 1.083388 2.146528 4.936476 2.465338 23 H 2.148673 2.147106 1.081377 4.282303 4.279220 24 H 7.097857 6.474312 7.362439 5.974443 4.539896 25 H 7.661431 6.521531 7.633165 6.937272 4.401421 26 C 8.856927 8.530133 9.293966 7.429153 6.720194 27 C 8.903282 8.216538 9.151507 7.714736 6.216086 28 H 8.367883 6.782305 7.792153 8.725005 5.799767 29 H 8.789711 7.566865 8.667278 8.221424 5.670634 30 H 4.846418 4.118020 4.852446 4.592913 3.099774 31 H 9.888833 9.591429 10.346555 8.412008 7.781757 32 H 8.518785 8.431346 9.085147 6.917832 6.727739 33 H 9.542348 8.664787 9.679853 8.496837 6.621358 34 H 8.765848 8.253568 9.053239 7.637457 6.556764 35 H 7.928722 7.896629 8.466719 6.502435 6.444277 36 H 9.499495 7.942662 9.088281 9.416534 6.370374 37 H 6.056902 4.789515 5.586694 6.511725 4.260208 38 H 9.473204 8.810771 9.743176 8.227602 6.792695 39 O 5.389341 5.394285 5.932792 4.046039 4.047633 40 O 4.212936 5.060938 5.157559 2.315808 4.398531 41 C 5.793370 6.312401 6.594652 4.080778 5.266101 42 C 5.462916 6.322990 6.440627 3.467920 5.479426 43 H 5.560987 6.269238 6.406658 3.943546 5.506115 44 H 6.884403 7.310489 7.658689 5.155153 6.100836 45 H 5.695700 6.908992 6.823765 3.588543 6.327498 46 H 6.275989 6.977552 7.198301 4.308863 5.925048 21 22 23 24 25 21 H 0.000000 22 H 4.280153 0.000000 23 H 2.474242 2.475952 0.000000 24 H 8.004244 6.994679 8.414018 0.000000 25 H 8.665647 6.797772 8.616399 1.763415 0.000000 26 C 9.651390 9.107532 10.353426 2.902821 3.423535 27 C 9.799460 8.659973 10.194000 2.189508 2.222971 28 H 9.257512 6.544261 8.314803 7.376341 6.136030 29 H 9.763871 7.720318 9.564023 4.176250 2.859582 30 H 5.725507 4.594474 5.733558 4.679215 4.477539 31 H 10.658689 10.158615 11.402333 3.913108 4.300200 32 H 9.250818 9.103218 10.161056 2.781825 3.833056 33 H 10.472983 9.006514 10.691058 3.067760 2.453140 34 H 9.578341 8.725238 10.040402 4.077392 3.853935 35 H 8.616167 8.559938 9.481447 4.029441 4.500623 36 H 10.470627 7.820098 9.797469 6.367849 4.882526 37 H 6.879537 4.774034 6.131150 6.716185 5.979747 38 H 10.359504 9.254639 10.791127 2.431085 2.714697 39 O 6.156562 6.161562 6.984735 2.461224 3.925728 40 O 4.756430 6.051614 6.192353 4.116121 5.377636 41 C 6.362984 7.187382 7.621473 3.460062 5.115536 42 C 5.924413 7.289851 7.467609 4.020097 5.578408 43 H 6.030439 7.161110 7.369633 4.364758 5.947274 44 H 7.451839 8.140861 8.688485 3.444478 5.192281 45 H 5.966851 7.927495 7.790840 5.082927 6.667717 46 H 6.775478 7.902290 8.244758 3.762541 5.306994 26 27 28 29 30 26 C 0.000000 27 C 1.531305 0.000000 28 H 7.670988 7.317158 0.000000 29 H 3.869702 3.271778 4.274190 0.000000 30 H 5.441101 5.496281 4.283120 4.296359 0.000000 31 H 1.088862 2.188284 8.258719 4.349142 6.346887 32 H 1.093003 2.160979 8.399838 4.789597 5.665313 33 H 2.156155 1.092829 6.873656 2.631485 5.734712 34 H 2.176609 2.822132 5.972653 2.672131 4.482244 35 H 2.224112 3.430752 6.922017 4.156063 4.310371 36 H 6.272409 5.722827 2.472269 2.461204 4.951416 37 H 7.350579 7.231838 2.470942 4.947411 2.473992 38 H 2.186487 1.089029 8.280997 4.203638 6.428832 39 O 4.684779 4.513981 8.500914 6.203527 4.858076 40 O 5.268892 5.687495 8.372541 6.800546 4.153550 41 C 5.079410 5.224999 9.666768 7.268467 5.794533 42 C 4.928902 5.461191 9.364915 7.214219 5.272694 43 H 6.169575 6.246361 10.361191 8.203382 6.426983 44 H 4.812020 4.958339 10.229588 7.423284 6.535907 45 H 5.811961 6.456165 10.289622 8.256076 6.112739 46 H 4.049203 4.802172 9.165093 6.702770 5.247522 31 32 33 34 35 31 H 0.000000 32 H 1.762174 0.000000 33 H 2.470422 3.056018 0.000000 34 H 2.454037 3.065040 2.684531 0.000000 35 H 2.684223 2.475454 3.816580 1.770181 0.000000 36 H 6.683530 7.184182 5.016258 4.677465 6.105463 37 H 8.128732 7.801529 7.150520 5.901836 6.216242 38 H 2.603071 2.477416 1.759915 3.843663 4.311185 39 O 5.705941 4.089037 5.467349 5.794586 5.060968 40 O 6.223373 4.653767 6.566755 5.830383 4.587704 41 C 5.984970 4.236647 6.268254 6.408313 5.359470 42 C 5.786664 4.087404 6.457076 5.956406 4.603750 43 H 7.073628 5.324355 7.280247 7.465887 6.402403 44 H 5.606506 3.877821 6.042167 6.446070 5.453854 45 H 6.582404 4.904791 7.463426 6.848757 5.364018 46 H 4.824029 3.171193 5.785190 5.146517 3.709994 36 37 38 39 40 36 H 0.000000 37 H 4.284490 0.000000 38 H 6.610493 8.210751 0.000000 39 O 8.115958 7.153315 4.661509 0.000000 40 O 8.469295 6.552111 6.148992 2.420981 0.000000 41 C 9.285298 8.196657 5.265017 1.412749 2.321664 42 C 9.154595 7.731603 5.730423 2.342189 1.397253 43 H 10.125784 8.763512 6.233668 2.059658 2.769296 44 H 9.599643 8.943601 4.804480 2.059430 3.265365 45 H 10.171917 8.539262 6.678698 3.283131 2.055551 46 H 8.757992 7.713651 5.111401 2.794183 2.064265 41 42 43 44 45 41 C 0.000000 42 C 1.526247 0.000000 43 H 1.095798 2.167749 0.000000 44 H 1.092962 2.192289 1.776417 0.000000 45 H 2.186835 1.093220 2.413935 2.715900 0.000000 46 H 2.166961 1.100818 3.053867 2.412012 1.775138 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2822616 0.1995154 0.1292737 Leave Link 202 at Wed Mar 14 03:14:23 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2347.5084668657 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036566996 Hartrees. Nuclear repulsion after empirical dispersion term = 2347.5048101661 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3718 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 258 GePol: Fraction of low-weight points (<1% of avg) = 6.94% GePol: Cavity surface area = 398.257 Ang**2 GePol: Cavity volume = 504.858 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083917829 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2347.4964183832 Hartrees. Leave Link 301 at Wed Mar 14 03:14:23 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= 61075 NPrTT= 188181 LenC2= 52452 LenP2D= 112101. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.72D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 03:14:27 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 03:14:27 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000008 0.000015 0.000000 Rot= 1.000000 0.000044 0.000020 -0.000012 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= -1555.75277709933 Leave Link 401 at Wed Mar 14 03:14:37 2018, MaxMem= 3087007744 cpu: 118.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-14 for 2065 34. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2521. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-08 for 3712 3710. Iteration 2 A*A^-1 deviation from unit magnitude is 9.99D-15 for 134. Iteration 2 A*A^-1 deviation from orthogonality is 1.07D-14 for 1859 346. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 1872. Iteration 2 A^-1*A deviation from orthogonality is 8.79D-16 for 2033 20. E= -1556.37504743927 DIIS: error= 4.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37504743927 IErMin= 1 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-05 BMatP= 8.39D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=3.53D-03 OVMax= 1.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.32D-05 CP: 1.00D+00 E= -1556.37515620628 Delta-E= -0.000108767013 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37515620628 IErMin= 2 ErrMin= 6.02D-05 ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 8.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-01 0.108D+01 Coeff: -0.776D-01 0.108D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=3.62D-04 DE=-1.09D-04 OVMax= 6.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 1.00D+00 1.09D+00 E= -1556.37516185739 Delta-E= -0.000005651111 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37516185739 IErMin= 3 ErrMin= 5.03D-05 ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-01 0.446D+00 0.610D+00 Coeff: -0.556D-01 0.446D+00 0.610D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.12D-04 DE=-5.65D-06 OVMax= 3.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.10D+00 9.30D-01 E= -1556.37516325401 Delta-E= -0.000001396616 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37516325401 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-03-0.858D-01 0.182D+00 0.904D+00 Coeff: -0.379D-03-0.858D-01 0.182D+00 0.904D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=2.83D-05 DE=-1.40D-06 OVMax= 1.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.10D+00 1.07D+00 1.01D+00 E= -1556.37516342986 Delta-E= -0.000000175854 Rises=F Damp=F DIIS: error= 6.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37516342986 IErMin= 5 ErrMin= 6.90D-06 ErrMax= 6.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.639D-01 0.544D-01 0.420D+00 0.587D+00 Coeff: 0.270D-02-0.639D-01 0.544D-01 0.420D+00 0.587D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=9.62D-06 DE=-1.76D-07 OVMax= 4.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.10D+00 1.08D+00 1.06D+00 8.58D-01 E= -1556.37516344642 Delta-E= -0.000000016559 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37516344642 IErMin= 6 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.104D-01-0.848D-02 0.132D-01 0.214D+00 0.791D+00 Coeff: 0.105D-02-0.104D-01-0.848D-02 0.132D-01 0.214D+00 0.791D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=4.55D-06 DE=-1.66D-08 OVMax= 1.70D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.27D-08 CP: 1.00D+00 1.10D+00 1.09D+00 1.07D+00 9.58D-01 CP: 9.54D-01 E= -1556.37516344807 Delta-E= -0.000000001649 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37516344807 IErMin= 7 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03 0.247D-02-0.790D-02-0.333D-01 0.186D-01 0.266D+00 Coeff-Com: 0.754D+00 Coeff: 0.102D-03 0.247D-02-0.790D-02-0.333D-01 0.186D-01 0.266D+00 Coeff: 0.754D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.09D-06 DE=-1.65D-09 OVMax= 4.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.10D+00 1.09D+00 1.07D+00 9.69D-01 CP: 1.02D+00 9.47D-01 E= -1556.37516344808 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37516344808 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 9.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-04 0.217D-02-0.240D-02-0.151D-01-0.157D-01 0.235D-01 Coeff-Com: 0.317D+00 0.691D+00 Coeff: -0.674D-04 0.217D-02-0.240D-02-0.151D-01-0.157D-01 0.235D-01 Coeff: 0.317D+00 0.691D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=3.51D-07 DE=-9.09D-12 OVMax= 1.72D-06 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37516345 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0037 KE= 1.550695083351D+03 PE=-8.353160475030D+03 EE= 2.898593809848D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.27 (included in total energy above) Leave Link 502 at Wed Mar 14 03:34:47 2018, MaxMem= 3087007744 cpu: 14448.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 03:34:47 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.49677939D+02 Leave Link 801 at Wed Mar 14 03:34:47 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 03:34:48 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 Wed Mar 14 03:34:48 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 03:34:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 03:34:48 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= 61075 NPrTT= 188181 LenC2= 52452 LenP2D= 112101. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Wed Mar 14 03:35:15 2018, MaxMem= 3087007744 cpu: 315.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 03:35:15 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 Mar 14 03:41:07 2018, MaxMem= 3087007744 cpu: 4226.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.12266764D+00 1.48825301D+00 6.93760177D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000206 -0.000068866 0.000091293 2 6 -0.000064715 -0.000048695 -0.000028948 3 6 -0.000087189 0.000015380 0.000039442 4 6 -0.000082183 -0.000041600 -0.000193477 5 6 -0.000131914 -0.000005006 -0.000036037 6 6 -0.000074442 -0.000153156 -0.000283152 7 6 -0.000208877 -0.000087450 -0.000197835 8 8 -0.000002210 -0.000112449 -0.000007199 9 14 0.000170575 -0.000100579 -0.000057657 10 1 0.000005702 -0.000040237 -0.000009508 11 6 -0.000000951 0.000068023 0.000078300 12 6 0.000069637 -0.000068162 0.000082115 13 6 -0.000375370 0.000158820 0.000210272 14 6 -0.000141721 0.000416546 0.000012101 15 6 -0.000063609 0.000554701 -0.000248999 16 6 0.000777098 -0.000071506 0.000046806 17 6 0.000464144 -0.000396789 0.000346236 18 6 0.001821929 -0.000802754 -0.000223554 19 1 -0.000073806 0.000125040 -0.000027767 20 1 -0.000684763 -0.000049963 0.000416948 21 1 -0.000117377 -0.000079663 0.000111406 22 1 -0.000032565 0.000051897 -0.000040800 23 1 -0.001028707 0.000831754 0.000094866 24 1 -0.000000129 0.000005653 0.000001456 25 1 0.000001000 0.000008888 -0.000009560 26 6 0.000031033 0.000035369 0.000153622 27 6 0.000064123 -0.000025889 0.000137421 28 1 -0.000014161 0.000060018 0.000004425 29 1 0.000041599 -0.000013250 -0.000004890 30 1 -0.000063424 -0.000021966 0.000019630 31 1 0.000010183 -0.000004174 0.000007177 32 1 -0.000000680 0.000001119 -0.000001948 33 1 -0.000000643 -0.000002429 -0.000002853 34 1 -0.000002670 -0.000000349 -0.000000075 35 1 -0.000003612 -0.000002335 0.000010085 36 1 -0.000001986 -0.000005855 -0.000002137 37 1 -0.000169155 0.000081995 0.000032132 38 1 0.000006282 -0.000002274 -0.000005044 39 8 0.000014209 0.000038806 -0.000111936 40 8 0.000024210 -0.000125430 -0.000109926 41 6 -0.000062809 -0.000014798 -0.000160511 42 6 -0.000043225 -0.000088881 -0.000147892 43 1 0.000012374 -0.000004056 0.000015333 44 1 0.000020877 -0.000018505 -0.000002015 45 1 0.000006369 -0.000001100 0.000004577 46 1 -0.000008659 0.000004156 -0.000001919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821929 RMS 0.000254530 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 03:41:08 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 Pt 76 Step number 1 out of a maximum of 500 Point Number: 76 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.759221 -0.058924 0.354770 2 6 1.656436 1.726101 0.384250 3 6 2.771733 2.489512 0.039669 4 6 0.474161 2.344685 0.777373 5 6 2.703491 3.871179 0.096646 6 6 0.413419 3.730729 0.833978 7 6 1.524790 4.490107 0.497954 8 8 0.412274 -0.677537 0.760619 9 14 -0.908557 -1.174057 -0.377288 10 1 -0.275108 -0.230125 -1.411941 11 6 3.066583 -0.657628 1.452368 12 6 2.466354 -0.693199 -1.191784 13 6 -2.540374 -0.179655 -0.399007 14 6 -3.700307 -0.578460 0.279140 15 6 -2.624863 0.980506 -1.172810 16 6 -4.884238 0.142334 0.181274 17 6 -3.802332 1.715465 -1.272189 18 6 -4.938955 1.293464 -0.595953 19 1 -3.663283 -1.473727 0.885628 20 1 -1.745967 1.310786 -1.719494 21 1 -5.768180 -0.193869 0.709823 22 1 -3.834553 2.610550 -1.881708 23 1 -5.861467 1.851498 -0.679294 24 1 1.808725 -1.505575 -1.512306 25 1 2.467434 0.063748 -1.973782 26 6 3.756085 -1.752940 0.626144 27 6 3.859782 -1.214364 -0.803569 28 1 1.473982 5.570271 0.544576 29 1 3.692664 2.009999 -0.274333 30 1 -0.390998 1.745729 1.034318 31 1 4.730597 -2.002894 1.042640 32 1 3.147359 -2.660698 0.635320 33 1 4.588586 -0.400548 -0.832274 34 1 3.756507 0.164195 1.656785 35 1 2.643067 -0.996084 2.396746 36 1 3.567050 4.465802 -0.170498 37 1 -0.504501 4.214873 1.139600 38 1 4.193379 -1.978372 -1.504274 39 8 -0.435641 -2.498861 -1.328386 40 8 -1.484304 -2.256642 0.840204 41 6 -0.703424 -3.758910 -0.748361 42 6 -0.851557 -3.499018 0.748282 43 1 -1.633787 -4.165713 -1.160322 44 1 0.109449 -4.453270 -0.975667 45 1 -1.445136 -4.271783 1.243892 46 1 0.139219 -3.471372 1.227238 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25981 NET REACTION COORDINATE UP TO THIS POINT = 20.32909 # 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 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 14 03:41:08 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 1.759488 -0.060247 0.355762 2 6 0 1.653721 1.724485 0.382981 3 6 0 2.768977 2.489562 0.041881 4 6 0 0.468267 2.341368 0.769297 5 6 0 2.697367 3.871223 0.095475 6 6 0 0.404003 3.727412 0.822194 7 6 0 1.515223 4.488501 0.489522 8 8 0 0.413124 -0.680860 0.760706 9 14 0 -0.907269 -1.174550 -0.377687 10 1 0 -0.272941 -0.230516 -1.411856 11 6 0 3.066332 -0.655174 1.455843 12 6 0 2.469439 -0.695952 -1.188969 13 6 0 -2.537414 -0.175637 -0.394284 14 6 0 -3.696302 -0.573870 0.284358 15 6 0 -2.621222 0.985113 -1.167317 16 6 0 -4.878342 0.146675 0.186699 17 6 0 -3.796614 1.719335 -1.266982 18 6 0 -4.931851 1.297018 -0.591214 19 1 0 -3.660102 -1.468306 0.891580 20 1 0 -1.743888 1.317838 -1.710767 21 1 0 -5.761843 -0.186881 0.718847 22 1 0 -3.828628 2.616204 -1.874252 23 1 0 -5.854401 1.864041 -0.665499 24 1 0 1.812701 -1.509036 -1.509501 25 1 0 2.471445 0.060086 -1.971853 26 6 0 3.757742 -1.751612 0.632722 27 6 0 3.862664 -1.215790 -0.797972 28 1 0 1.460734 5.568918 0.531974 29 1 0 3.692627 2.011412 -0.266560 30 1 0 -0.397498 1.741297 1.022616 31 1 0 4.732018 -1.999588 1.051219 32 1 0 3.149916 -2.659942 0.643446 33 1 0 4.591099 -0.401648 -0.827089 34 1 0 3.755150 0.167933 1.659045 35 1 0 2.642419 -0.991679 2.400802 36 1 0 3.560559 4.467291 -0.169330 37 1 0 -0.518223 4.210351 1.119815 38 1 0 4.197853 -1.981027 -1.496618 39 8 0 -0.436404 -2.497771 -1.332294 40 8 0 -1.483959 -2.260038 0.836943 41 6 0 -0.705626 -3.759199 -0.755866 42 6 0 -0.853295 -3.503200 0.741494 43 1 0 -1.636460 -4.163687 -1.169016 44 1 0 0.106354 -4.454025 -0.985363 45 1 0 -1.448071 -4.276528 1.234823 46 1 0 0.137579 -3.478635 1.220342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788071 0.000000 3 C 2.760275 1.394808 0.000000 4 C 2.757902 1.391074 2.417512 0.000000 5 C 4.050164 2.404234 1.384553 2.786284 0.000000 6 C 4.049847 2.401336 2.781054 1.388540 2.410045 7 C 4.557266 2.769534 2.401674 2.405114 1.390600 8 O 1.536827 2.732662 4.014765 3.022744 5.136318 9 Si 2.981813 3.942294 5.207354 3.945802 6.219092 10 H 2.698932 3.279557 4.331910 3.452739 5.283847 11 C 1.808855 2.968044 3.460791 4.024992 4.740782 12 C 1.815033 2.999157 3.428151 4.130958 4.749826 13 C 4.363399 4.666928 5.954101 4.089420 6.634747 14 C 5.480379 5.823650 7.158439 5.106605 7.789321 15 C 4.754279 4.607085 5.725363 3.890352 6.181558 16 C 6.643206 6.722786 7.999474 5.808814 8.442271 17 C 6.055616 5.694607 6.738944 4.766819 6.975579 18 C 6.892964 6.670947 7.818295 5.665945 8.081029 19 H 5.625095 6.220072 7.597353 5.618897 8.340370 20 H 4.294567 4.011593 4.981030 3.477349 5.432037 21 H 7.531154 7.665292 8.966411 6.723753 9.402926 22 H 6.585089 5.995532 6.871390 5.052444 6.931342 23 H 7.919418 7.582261 8.674925 6.500970 8.817063 24 H 2.362420 3.749990 4.394319 4.671835 5.683817 25 H 2.437038 2.997355 3.169543 4.090339 4.341619 26 C 2.632573 4.070937 4.394804 5.252789 5.747113 27 C 2.662655 3.862551 3.953624 5.160586 5.294703 28 H 5.639841 3.852156 3.381438 3.385024 2.145217 29 H 2.901048 2.159020 1.084847 3.402701 2.140213 30 H 2.888398 2.148700 3.398280 1.083422 3.869672 31 H 3.616716 4.877621 5.002476 6.091220 6.286468 32 H 2.962172 4.640005 5.198498 5.676282 6.569718 33 H 3.087671 3.822683 3.526235 5.202916 4.763904 34 H 2.394427 2.909846 2.996284 4.039688 4.156684 35 H 2.414398 3.525149 4.207085 4.300924 5.381948 36 H 4.900835 3.385862 2.140706 3.868183 1.081905 37 H 4.899975 3.382276 3.863773 2.142223 3.391798 38 H 3.614738 4.871994 4.939113 6.142255 6.247804 39 O 3.689580 5.013805 6.085748 5.352792 7.240382 40 O 3.948489 5.091910 6.424819 4.998870 7.458259 41 C 4.582003 6.077358 7.194184 6.396958 8.398124 42 C 4.339280 5.808817 7.037295 5.992185 8.210156 43 H 5.540364 6.921312 8.070928 7.106524 9.216332 44 H 4.882290 6.514653 7.507210 7.027602 8.785859 45 H 5.370122 6.808737 8.061426 6.905477 9.212416 46 H 3.881168 5.483824 6.628153 5.846815 7.863731 6 7 8 9 10 6 C 0.000000 7 C 1.387349 0.000000 8 O 4.408710 5.292491 0.000000 9 Si 5.214247 6.220182 1.811934 0.000000 10 H 4.595043 5.392763 2.322395 1.537230 0.000000 11 C 5.166872 5.458673 2.742880 4.406936 4.422078 12 C 5.279863 5.532307 2.833706 3.505622 2.790512 13 C 5.036422 6.241728 3.208570 1.911930 2.483204 14 C 5.966808 7.268404 4.138324 2.928792 3.835939 15 C 4.542064 5.668247 3.962321 2.867977 2.655555 16 C 6.413166 7.734393 5.386456 4.222984 4.889516 17 C 5.103157 6.242532 5.253031 4.184940 4.029786 18 C 6.031242 7.274498 5.857341 4.727738 4.971142 19 H 6.596761 7.901215 4.150707 3.045558 4.279112 20 H 4.103093 5.051354 3.841311 2.947716 2.156486 21 H 7.304110 8.652600 6.194835 5.073930 5.888110 22 H 5.140114 6.135933 5.983819 5.014365 4.578267 23 H 6.697239 7.907796 6.913208 5.812916 6.008071 24 H 5.902679 6.328906 2.792585 2.964982 2.448276 25 H 5.052751 5.155928 3.500366 3.934640 2.815973 26 C 6.426754 6.632376 3.514166 4.807936 4.768693 27 C 6.246801 6.301354 3.822951 4.788590 4.295445 28 H 2.142907 1.082623 6.341099 7.204809 6.357479 29 H 3.865888 3.383596 4.365632 5.596583 4.697199 30 H 2.151099 3.389664 2.567596 3.274581 3.135317 31 H 7.182109 7.263510 4.525074 5.875714 5.852006 32 H 6.954874 7.334586 3.379430 4.439577 4.673577 33 H 6.107458 5.925204 4.478228 5.570582 4.902053 34 H 4.959879 5.005234 3.563230 5.262004 5.080818 35 H 5.456402 5.912354 2.785010 4.511510 4.859532 36 H 3.390337 2.148938 6.105307 7.199671 6.189425 37 H 1.082733 2.146984 4.992025 5.602770 5.117697 38 H 7.235777 7.279839 4.594576 5.288164 4.802029 39 O 6.640859 7.479028 2.898881 1.698205 2.274532 40 O 6.278071 7.393144 2.469522 1.728058 3.262303 41 C 7.731164 8.631786 3.609399 2.619941 3.615127 42 C 7.339555 8.339104 3.093508 2.584201 3.960327 43 H 8.390343 9.356507 4.478248 3.176927 4.169891 44 H 8.384019 9.172185 4.168889 3.485924 4.261900 45 H 8.225782 9.282366 4.076476 3.537644 4.975545 46 H 7.221954 8.118329 2.848638 2.992360 4.200866 11 12 13 14 15 11 C 0.000000 12 C 2.711637 0.000000 13 C 5.920718 5.096158 0.000000 14 C 6.863833 6.340501 1.400773 0.000000 15 C 6.474549 5.361089 1.397121 2.386124 0.000000 16 C 8.085266 7.522790 2.433386 1.387783 2.762414 17 C 7.755778 6.715885 2.436823 2.770470 1.389446 18 C 8.483657 7.688195 2.817947 2.406955 2.401705 19 H 6.798860 6.518933 2.141230 1.081685 3.367134 20 H 6.087562 4.698909 2.143194 3.372092 1.084324 21 H 8.871253 8.464804 3.411177 2.145927 3.846386 22 H 8.326579 7.148821 3.413491 3.854048 2.148964 23 H 9.509260 8.724328 3.903364 3.391613 3.387888 24 H 3.330756 1.093230 4.684566 5.868694 5.098779 25 H 3.551701 1.088349 5.256706 6.597991 5.238149 26 C 1.535497 2.468339 6.570192 7.554548 7.170843 27 C 2.455223 1.537591 6.496605 7.662993 6.857198 28 H 6.493905 6.574780 7.059962 8.024349 6.368769 29 H 3.235675 3.110763 6.604007 7.847513 6.459825 30 H 4.234250 4.364701 3.203355 4.097210 3.211319 31 H 2.178458 3.440519 7.632884 8.582384 8.240175 32 H 2.164733 2.770929 6.292406 7.165984 7.061962 33 H 2.756985 2.172329 7.145215 8.363371 7.352308 34 H 1.092367 3.241996 6.628014 7.613420 7.022409 35 H 1.088984 3.606083 5.942146 6.695765 6.659211 36 H 5.396767 5.374876 7.667637 8.847664 7.164912 37 H 6.052709 6.190995 5.060289 5.804046 4.478364 38 H 3.428593 2.175657 7.059632 8.213991 7.443535 39 O 4.841284 3.422137 3.269007 4.116052 4.114745 40 O 4.864543 4.709569 2.640154 2.836013 3.980129 41 C 5.362303 4.433068 4.040805 4.491384 5.132962 42 C 4.897451 4.758980 3.898580 4.107631 5.187878 43 H 6.427737 5.374383 4.161306 4.386573 5.242127 44 H 5.399280 4.443955 5.063940 5.579246 6.087447 45 H 5.791622 5.834567 4.545103 4.434816 5.901815 46 H 4.074922 4.357256 4.546691 4.900242 5.765150 16 17 18 19 20 16 C 0.000000 17 C 2.399287 0.000000 18 C 1.389713 1.387003 0.000000 19 H 2.142225 3.852152 3.385711 0.000000 20 H 3.846661 2.138184 3.378897 4.266929 0.000000 21 H 1.083981 3.382203 2.146416 2.467630 4.930636 22 H 3.383489 1.083595 2.145586 4.935732 2.461427 23 H 2.151344 2.148770 1.085418 4.282987 4.276359 24 H 7.098488 6.476543 7.362484 5.976489 4.547642 25 H 7.660693 6.522156 7.631839 6.937658 4.406715 26 C 8.853495 8.527874 9.289844 7.427765 6.721710 27 C 8.901184 8.215806 9.148795 7.714296 6.219798 28 H 8.348881 6.759826 7.770188 8.710614 5.776778 29 H 8.783177 7.561407 8.660103 8.216590 5.667669 30 H 4.829031 4.098382 4.833445 4.578571 3.076275 31 H 9.884982 9.588639 10.341933 8.410436 7.782753 32 H 8.516962 8.431018 9.082779 6.917941 6.731594 33 H 9.539325 8.662898 9.676140 8.495522 6.623411 34 H 8.758164 8.246067 9.044473 7.632316 6.551132 35 H 7.922117 7.890714 8.459306 6.498207 6.440384 36 H 9.487335 7.929949 9.074671 9.407167 6.358635 37 H 6.032811 4.759182 5.558349 6.493893 4.228602 38 H 9.473014 8.812316 9.742527 8.228842 6.799460 39 O 5.388065 5.392518 5.929474 4.049400 4.051127 40 O 4.211522 5.060660 5.155603 2.316338 4.399953 41 C 5.792740 6.311084 6.591921 4.085487 5.269358 42 C 5.461721 6.322339 6.438387 3.470085 5.481711 43 H 5.561203 6.267839 6.404120 3.950476 5.509279 44 H 6.883849 7.309093 7.655937 5.159810 6.104426 45 H 5.694738 6.908331 6.821697 3.591241 6.329371 46 H 6.274612 6.977360 7.196369 4.309512 5.927687 21 22 23 24 25 21 H 0.000000 22 H 4.280043 0.000000 23 H 2.476138 2.476003 0.000000 24 H 8.005457 6.998231 8.418696 0.000000 25 H 8.665327 6.799572 8.618616 1.763479 0.000000 26 C 9.647709 9.105808 10.351407 2.903643 3.423538 27 C 9.797475 8.660169 10.194325 2.189661 2.222914 28 H 9.237411 6.518113 8.286812 7.374886 6.134975 29 H 9.756563 7.714903 9.556496 4.180022 2.864783 30 H 5.708445 4.574928 5.713370 4.675603 4.474835 31 H 10.654459 10.156209 11.399431 3.914120 4.300163 32 H 9.248846 9.103658 10.161569 2.783506 3.833882 33 H 10.469930 9.005319 10.689618 3.067815 2.452879 34 H 9.569902 8.717334 10.031140 4.077379 3.852655 35 H 8.608617 8.553792 9.473821 4.030702 4.500616 36 H 10.457406 7.805982 9.780827 6.369266 4.884538 37 H 6.855069 4.739675 6.096500 6.712518 5.976724 38 H 10.359671 9.257513 10.794588 2.431438 2.715230 39 O 6.156922 6.160653 6.987468 2.463224 3.925208 40 O 4.755230 6.051924 6.194039 4.115553 5.377502 41 C 6.364084 7.186772 7.624886 3.460226 5.114620 42 C 5.923878 7.289845 7.469804 4.018855 5.577916 43 H 6.033058 7.160299 7.374148 4.365755 5.946401 44 H 7.453093 8.140169 8.692001 3.443733 5.190762 45 H 5.966579 7.927367 7.793174 5.081629 6.667203 46 H 6.774240 7.902809 8.246479 3.759973 5.306561 26 27 28 29 30 26 C 0.000000 27 C 1.531338 0.000000 28 H 7.673106 7.319173 0.000000 29 H 3.869534 3.275079 4.274910 0.000000 30 H 5.442283 5.496170 4.283041 4.296982 0.000000 31 H 1.088966 2.188521 8.261550 4.347987 6.348777 32 H 1.092992 2.161312 8.401184 4.790009 5.665581 33 H 2.155906 1.092837 6.877056 2.635205 5.735827 34 H 2.176694 2.821911 5.975389 2.666510 4.486090 35 H 2.224309 3.430944 6.923173 4.151663 4.313890 36 H 6.273509 5.725720 2.472787 2.461349 4.951564 37 H 7.352968 7.232779 2.471342 4.948598 2.473914 38 H 2.186417 1.089057 8.283036 4.208072 6.428024 39 O 4.691365 4.517849 8.493886 6.206240 4.849414 40 O 5.270260 5.687687 8.369993 6.801474 4.150368 41 C 5.087262 5.228764 9.662578 7.272138 5.789076 42 C 4.933716 5.462826 9.364932 7.217515 5.271768 43 H 6.177523 6.250451 10.354206 8.206427 6.419277 44 H 4.822227 4.962977 10.227221 7.428318 6.532065 45 H 5.817063 6.457885 10.290187 8.259486 6.112524 46 H 4.053824 4.803157 9.169668 6.707448 5.251009 31 32 33 34 35 31 H 0.000000 32 H 1.762213 0.000000 33 H 2.470083 3.056038 0.000000 34 H 2.453950 3.065065 2.684045 0.000000 35 H 2.683967 2.475672 3.816381 1.770049 0.000000 36 H 6.684503 7.185170 5.020083 4.676035 6.103188 37 H 8.132225 7.802762 7.153051 5.907083 6.220265 38 H 2.603296 2.477695 1.759929 3.843466 4.311388 39 O 5.713310 4.097748 5.470352 5.798553 5.067886 40 O 6.225121 4.655122 6.567263 5.832595 4.591447 41 C 5.994144 4.246368 6.271643 6.415036 5.369648 42 C 5.792452 4.092236 6.459218 5.962959 4.613139 43 H 7.083099 5.334385 7.283704 7.471969 6.412023 44 H 5.618602 3.890375 6.046465 6.455161 5.466770 45 H 6.588753 4.909639 7.465771 6.856144 5.374183 46 H 4.829602 3.174467 5.787371 5.155263 3.721916 36 37 38 39 40 36 H 0.000000 37 H 4.285367 0.000000 38 H 6.614276 8.210984 0.000000 39 O 8.114203 7.142719 4.665873 0.000000 40 O 8.468572 6.548176 6.148687 2.420635 0.000000 41 C 9.285445 8.189446 5.268274 1.412780 2.321708 42 C 9.156442 7.730089 5.730641 2.342067 1.397248 43 H 10.124335 8.752926 6.237832 2.059628 2.769658 44 H 9.601423 8.938305 4.808062 2.059582 3.265498 45 H 10.174104 8.538440 6.678814 3.282915 2.055682 46 H 8.762746 7.717558 5.109846 2.794191 2.064307 41 42 43 44 45 41 C 0.000000 42 C 1.526246 0.000000 43 H 1.095790 2.167865 0.000000 44 H 1.093053 2.192494 1.776353 0.000000 45 H 2.186709 1.093237 2.413848 2.716058 0.000000 46 H 2.166820 1.100786 3.053775 2.411948 1.775142 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821496 0.1999424 0.1293871 Leave Link 202 at Wed Mar 14 03:41:09 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2348.0384693297 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036587363 Hartrees. Nuclear repulsion after empirical dispersion term = 2348.0348105935 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3724 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 = 270 GePol: Fraction of low-weight points (<1% of avg) = 7.25% GePol: Cavity surface area = 398.103 Ang**2 GePol: Cavity volume = 504.754 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083929562 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2348.0264176372 Hartrees. Leave Link 301 at Wed Mar 14 03:41:09 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= 61075 NPrTT= 188181 LenC2= 52465 LenP2D= 112136. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.72D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 03:41:13 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 03:41:13 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000035 0.000111 0.000075 Rot= 1.000000 0.000035 0.000006 -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= -1555.75325316366 Leave Link 401 at Wed Mar 14 03:41:23 2018, MaxMem= 3087007744 cpu: 118.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 302. Iteration 1 A*A^-1 deviation from orthogonality is 9.51D-15 for 2504 458. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 4.85D-12 for 2066 2050. E= -1556.37510823722 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37510823722 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-05 BMatP= 8.11D-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= 0.692 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=3.18D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.18D-05 CP: 1.00D+00 E= -1556.37520998108 Delta-E= -0.000101743861 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37520998108 IErMin= 2 ErrMin= 6.65D-05 ErrMax= 6.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 8.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-01 0.106D+01 Coeff: -0.583D-01 0.106D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=3.43D-04 DE=-1.02D-04 OVMax= 6.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 1.09D+00 E= -1556.37521502440 Delta-E= -0.000005043319 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37521502440 IErMin= 3 ErrMin= 6.31D-05 ErrMax= 6.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-01 0.463D+00 0.592D+00 Coeff: -0.554D-01 0.463D+00 0.592D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.10D-04 DE=-5.04D-06 OVMax= 3.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.10D+00 8.58D-01 E= -1556.37521683700 Delta-E= -0.000001812599 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37521683700 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-02-0.545D-01 0.153D+00 0.905D+00 Coeff: -0.410D-02-0.545D-01 0.153D+00 0.905D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=3.64D-05 DE=-1.81D-06 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.72D-07 CP: 1.00D+00 1.09D+00 9.85D-01 1.04D+00 E= -1556.37521699300 Delta-E= -0.000000155999 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37521699300 IErMin= 5 ErrMin= 5.84D-06 ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.589D-01 0.285D-01 0.410D+00 0.618D+00 Coeff: 0.209D-02-0.589D-01 0.285D-01 0.410D+00 0.618D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=1.01D-05 DE=-1.56D-07 OVMax= 4.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.09D+00 9.96D-01 1.09D+00 8.41D-01 E= -1556.37521701165 Delta-E= -0.000000018647 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37521701165 IErMin= 6 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.168D-01-0.677D-02 0.559D-01 0.246D+00 0.720D+00 Coeff: 0.124D-02-0.168D-01-0.677D-02 0.559D-01 0.246D+00 0.720D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=4.55D-06 DE=-1.86D-08 OVMax= 1.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.79D-08 CP: 1.00D+00 1.09D+00 1.00D+00 1.10D+00 9.05D-01 CP: 9.19D-01 E= -1556.37521701334 Delta-E= -0.000000001690 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37521701334 IErMin= 7 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03 0.773D-03-0.545D-02-0.247D-01 0.172D-01 0.235D+00 Coeff-Com: 0.777D+00 Coeff: 0.181D-03 0.773D-03-0.545D-02-0.247D-01 0.172D-01 0.235D+00 Coeff: 0.777D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=1.95D-06 DE=-1.69D-09 OVMax= 2.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.09D+00 1.00D+00 1.10D+00 9.27D-01 CP: 9.83D-01 9.10D-01 E= -1556.37521701341 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37521701341 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-04 0.201D-02-0.188D-02-0.165D-01-0.158D-01 0.373D-01 Coeff-Com: 0.342D+00 0.652D+00 Coeff: -0.353D-04 0.201D-02-0.188D-02-0.165D-01-0.158D-01 0.373D-01 Coeff: 0.342D+00 0.652D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.57D-09 MaxDP=3.86D-07 DE=-7.00D-11 OVMax= 1.10D-06 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.37521701 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0037 KE= 1.550703379581D+03 PE=-8.354226642360D+03 EE= 2.899121628128D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.27 (included in total energy above) Leave Link 502 at Wed Mar 14 04:01:26 2018, MaxMem= 3087007744 cpu: 14371.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 04:01:27 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.50746211D+02 Leave Link 801 at Wed Mar 14 04:01:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 04:01:27 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 Wed Mar 14 04:01:27 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 04:01:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 04:01:28 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= 61075 NPrTT= 188181 LenC2= 52465 LenP2D= 112136. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 296 Leave Link 701 at Wed Mar 14 04:01:54 2018, MaxMem= 3087007744 cpu: 316.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 04:01:54 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 Mar 14 04:07:46 2018, MaxMem= 3087007744 cpu: 4220.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.12178918D+00 1.49190646D+00 6.96956944D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000039366 -0.000120236 0.000132549 2 6 -0.000114608 0.000013674 -0.000023284 3 6 -0.000037764 0.000024677 0.000085593 4 6 -0.000240232 -0.000095371 -0.000223524 5 6 -0.000242067 0.000028545 -0.000003234 6 6 -0.000582086 0.000046973 -0.000291818 7 6 -0.000264868 0.000049593 -0.000241311 8 8 0.000092765 -0.000109424 0.000050330 9 14 0.000001430 -0.000000032 -0.000027591 10 1 -0.000029735 0.000037627 0.000004898 11 6 -0.000011847 0.000077739 0.000126608 12 6 0.000103102 -0.000075670 0.000101335 13 6 0.000581082 -0.000140835 -0.000140503 14 6 0.000479625 -0.000411119 0.000133958 15 6 0.000401468 -0.000546828 0.000315964 16 6 -0.000713948 0.000482905 0.000359501 17 6 -0.000271870 0.000746055 -0.000079889 18 6 -0.001671462 0.001257393 0.000610875 19 1 0.000069283 -0.000105527 0.000036157 20 1 0.000623513 0.000074228 -0.000347464 21 1 0.000140064 0.000062711 -0.000182483 22 1 -0.000004665 -0.000071388 0.000022633 23 1 0.001105456 -0.000926119 -0.000128107 24 1 -0.000015044 0.000007588 -0.000014323 25 1 -0.000013295 0.000002390 -0.000004418 26 6 0.000069380 0.000047422 0.000243366 27 6 0.000094311 -0.000046980 0.000183451 28 1 0.000075922 -0.000116709 0.000022738 29 1 -0.000037898 0.000018117 -0.000007227 30 1 0.000108107 0.000045752 0.000015306 31 1 -0.000038023 0.000000305 -0.000052633 32 1 -0.000004212 -0.000001229 -0.000026816 33 1 -0.000014014 0.000004024 -0.000023988 34 1 -0.000002160 -0.000023493 -0.000017742 35 1 0.000003125 -0.000015452 -0.000032936 36 1 0.000050046 0.000007001 -0.000002955 37 1 0.000405151 -0.000165026 -0.000022753 38 1 -0.000028287 0.000023246 -0.000015407 39 8 0.000004165 0.000002810 -0.000126356 40 8 -0.000003195 -0.000080527 -0.000116290 41 6 -0.000044542 0.000022397 -0.000198153 42 6 -0.000057929 -0.000104112 -0.000189317 43 1 -0.000001030 -0.000000742 0.000025763 44 1 -0.000007994 0.000031124 0.000029667 45 1 0.000003869 0.000025799 0.000020967 46 1 0.000001544 0.000016722 0.000018864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671462 RMS 0.000290562 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 04:07:46 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 77 Step number 1 out of a maximum of 500 Point Number: 77 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.759488 -0.060247 0.355762 2 6 1.653721 1.724485 0.382981 3 6 2.768977 2.489562 0.041881 4 6 0.468267 2.341368 0.769297 5 6 2.697367 3.871223 0.095475 6 6 0.404003 3.727412 0.822194 7 6 1.515223 4.488501 0.489522 8 8 0.413124 -0.680860 0.760706 9 14 -0.907269 -1.174550 -0.377687 10 1 -0.272941 -0.230516 -1.411856 11 6 3.066332 -0.655174 1.455843 12 6 2.469439 -0.695952 -1.188969 13 6 -2.537414 -0.175637 -0.394284 14 6 -3.696302 -0.573870 0.284358 15 6 -2.621222 0.985113 -1.167317 16 6 -4.878342 0.146675 0.186699 17 6 -3.796614 1.719335 -1.266982 18 6 -4.931851 1.297018 -0.591214 19 1 -3.660102 -1.468306 0.891580 20 1 -1.743888 1.317838 -1.710767 21 1 -5.761843 -0.186881 0.718847 22 1 -3.828628 2.616204 -1.874252 23 1 -5.854401 1.864041 -0.665499 24 1 1.812701 -1.509036 -1.509501 25 1 2.471445 0.060086 -1.971853 26 6 3.757742 -1.751612 0.632722 27 6 3.862664 -1.215790 -0.797972 28 1 1.460734 5.568918 0.531974 29 1 3.692627 2.011412 -0.266560 30 1 -0.397498 1.741297 1.022616 31 1 4.732018 -1.999588 1.051219 32 1 3.149916 -2.659942 0.643446 33 1 4.591099 -0.401648 -0.827089 34 1 3.755150 0.167933 1.659045 35 1 2.642419 -0.991679 2.400802 36 1 3.560559 4.467291 -0.169330 37 1 -0.518223 4.210351 1.119815 38 1 4.197853 -1.981027 -1.496618 39 8 -0.436404 -2.497771 -1.332294 40 8 -1.483959 -2.260038 0.836943 41 6 -0.705626 -3.759199 -0.755866 42 6 -0.853295 -3.503200 0.741494 43 1 -1.636460 -4.163687 -1.169016 44 1 0.106354 -4.454025 -0.985363 45 1 -1.448071 -4.276528 1.234823 46 1 0.137579 -3.478635 1.220342 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26072 NET REACTION COORDINATE UP TO THIS POINT = 20.58981 # 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 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 14 04:07:47 2018, MaxMem= 3087007744 cpu: 8.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.759901 -0.061534 0.357562 2 6 0 1.650389 1.723228 0.381279 3 6 0 2.765721 2.489729 0.043460 4 6 0 0.462033 2.338657 0.761225 5 6 0 2.691088 3.871391 0.093559 6 6 0 0.394938 3.724641 0.810871 7 6 0 1.506068 4.487178 0.481150 8 8 0 0.414439 -0.684647 0.761804 9 14 0 -0.905484 -1.175839 -0.378970 10 1 0 -0.269713 -0.229553 -1.410363 11 6 0 3.066452 -0.652916 1.459807 12 6 0 2.472366 -0.698282 -1.185550 13 6 0 -2.534261 -0.176573 -0.395385 14 6 0 -3.693069 -0.572417 0.285825 15 6 0 -2.617029 0.986107 -1.165836 16 6 0 -4.874365 0.154014 0.194439 17 6 0 -3.791829 1.725920 -1.259660 18 6 0 -4.927372 1.306882 -0.580352 19 1 0 -3.657372 -1.468576 0.890948 20 1 0 -1.738857 1.316518 -1.711870 21 1 0 -5.757364 -0.179415 0.725998 22 1 0 -3.822812 2.623067 -1.866344 23 1 0 -5.847734 1.869966 -0.657824 24 1 0 1.816388 -1.511839 -1.506513 25 1 0 2.474950 0.057100 -1.969064 26 6 0 3.759390 -1.750228 0.639224 27 6 0 3.865371 -1.216855 -0.792301 28 1 0 1.450312 5.567246 0.522170 29 1 0 3.691780 2.012696 -0.259717 30 1 0 -0.402917 1.737454 1.013492 31 1 0 4.733400 -1.996964 1.058688 32 1 0 3.152111 -2.658913 0.650686 33 1 0 4.593384 -0.402394 -0.822497 34 1 0 3.754514 0.170989 1.662009 35 1 0 2.641993 -0.988325 2.404824 36 1 0 3.554791 4.468357 -0.168159 37 1 0 -0.527198 4.206095 1.106472 38 1 0 4.201238 -1.983060 -1.489456 39 8 0 -0.435470 -2.497493 -1.335913 40 8 0 -1.483754 -2.262700 0.833506 41 6 0 -0.706909 -3.759607 -0.762137 42 6 0 -0.854711 -3.506524 0.735686 43 1 0 -1.638291 -4.161817 -1.176308 44 1 0 0.104119 -4.455077 -0.992683 45 1 0 -1.450761 -4.279920 1.227327 46 1 0 0.136009 -3.484235 1.214997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788276 0.000000 3 C 2.760305 1.394852 0.000000 4 C 2.758319 1.391152 2.417641 0.000000 5 C 4.050273 2.404255 1.384583 2.786349 0.000000 6 C 4.050153 2.401325 2.781104 1.388495 2.410058 7 C 4.557465 2.769517 2.401687 2.405118 1.390573 8 O 1.536863 2.733172 4.015122 3.023678 5.136844 9 Si 2.981347 3.938915 5.205053 3.939775 6.215557 10 H 2.696872 3.272632 4.326887 3.441940 5.276918 11 C 1.808798 2.968925 3.460158 4.027471 4.740979 12 C 1.815006 2.999051 3.429277 4.129694 4.750355 13 C 4.361192 4.660874 5.949081 4.079449 6.627922 14 C 5.477320 5.816498 7.152025 5.095609 7.780866 15 C 4.751401 4.598670 5.718153 3.876026 6.171471 16 C 6.639771 6.713401 7.990574 5.794054 8.430015 17 C 6.052446 5.684225 6.729263 4.749185 6.961498 18 C 6.889983 6.660707 7.808454 5.648901 8.066710 19 H 5.622377 6.214475 7.592269 5.610825 8.333909 20 H 4.292189 4.004207 4.974820 3.464807 5.423225 21 H 7.527211 7.655957 8.957297 6.709905 9.390706 22 H 6.581758 5.984768 6.861042 5.034373 6.915955 23 H 7.914405 7.571203 8.664151 6.484330 8.802373 24 H 2.362488 3.749262 4.395020 4.669393 5.683704 25 H 2.436916 2.996664 3.170566 4.088009 4.341653 26 C 2.632295 4.071771 4.395401 5.254182 5.748184 27 C 2.662697 3.863615 3.955565 5.161184 5.296596 28 H 5.639691 3.851799 3.380913 3.384912 2.144565 29 H 2.900969 2.159154 1.084925 3.402916 2.140312 30 H 2.888664 2.148478 3.398109 1.083154 3.869474 31 H 3.616512 4.878900 5.003285 6.093494 6.288092 32 H 2.961511 4.640141 5.198706 5.676658 6.570221 33 H 3.088260 3.824731 3.529109 5.204767 4.766878 34 H 2.394605 2.911539 2.995658 4.043591 4.157389 35 H 2.414189 3.525696 4.205736 4.303772 5.381561 36 H 4.900809 3.385907 2.140650 3.868402 1.082057 37 H 4.899423 3.381186 3.862541 2.141284 3.390484 38 H 3.614396 4.872683 4.941294 6.142024 6.249887 39 O 3.690719 5.011391 6.084627 5.347135 7.237502 40 O 3.948791 5.090675 6.424001 4.996378 7.456802 41 C 4.584171 6.076655 7.194606 6.393425 8.397067 42 C 4.341327 5.809598 7.038590 5.991711 8.210886 43 H 5.541911 6.919193 8.070082 7.100814 9.213496 44 H 4.885488 6.515380 7.509198 7.025605 8.786490 45 H 5.372115 6.809604 8.062780 6.905186 9.213263 46 H 3.884212 5.486903 6.631451 5.849639 7.867102 6 7 8 9 10 6 C 0.000000 7 C 1.387367 0.000000 8 O 4.409604 5.293221 0.000000 9 Si 5.207833 6.214913 1.812410 0.000000 10 H 4.583807 5.383193 2.322387 1.537347 0.000000 11 C 5.169246 5.460140 2.742515 4.408041 4.421211 12 C 5.278604 5.531782 2.833273 3.505496 2.790922 13 C 5.025408 6.232427 3.208124 1.910947 2.482170 14 C 5.954174 7.257319 4.136518 2.928601 3.835881 15 C 4.525360 5.654201 3.961946 2.867500 2.654716 16 C 6.394914 7.718059 5.384859 4.224846 4.891354 17 C 5.080453 6.222754 5.252603 4.186503 4.031363 18 C 6.008997 7.254669 5.856835 4.730755 4.974268 19 H 6.587650 7.893038 4.148599 3.044877 4.278721 20 H 4.088565 5.039043 3.841928 2.946689 2.153979 21 H 7.286952 8.636809 6.192552 5.074895 5.889046 22 H 5.115698 6.114131 5.983513 5.015454 4.579288 23 H 6.675915 7.888312 6.910586 5.812102 6.007380 24 H 5.900128 6.327346 2.791947 2.965271 2.450575 25 H 5.050283 5.154403 3.500505 3.933938 2.815580 26 C 6.428312 6.633829 3.512718 4.809126 4.769374 27 C 6.247596 6.302696 3.821965 4.788902 4.296008 28 H 2.142978 1.082284 6.341657 7.199376 6.347917 29 H 3.866017 3.383679 4.365790 5.596053 4.695220 30 H 2.150940 3.389483 2.568655 3.267843 3.124409 31 H 7.184736 7.265901 4.523686 5.876914 5.852443 32 H 6.955388 7.335177 3.377117 4.441145 4.675317 33 H 6.109604 5.927810 4.478086 5.570680 4.901548 34 H 4.963832 5.007936 3.563507 5.262615 5.078809 35 H 5.459120 5.913712 2.784553 4.513232 4.858953 36 H 3.390618 2.149238 6.105742 7.196905 6.183871 37 H 1.081440 2.145741 4.992478 5.595968 5.106440 38 H 7.235833 7.280879 4.592808 5.288042 4.803170 39 O 6.634245 7.473748 2.899857 1.698064 2.275208 40 O 6.275209 7.390807 2.469520 1.727935 3.262289 41 C 7.726733 8.628586 3.610430 2.619563 3.615608 42 C 7.338734 8.338904 3.094255 2.584013 3.960592 43 H 8.383264 9.350896 4.478916 3.176290 4.170191 44 H 8.381239 9.170691 4.170212 3.485591 4.262542 45 H 8.225146 9.282328 4.076969 3.537348 4.975717 46 H 7.224837 8.121516 2.849668 2.992346 4.201201 11 12 13 14 15 11 C 0.000000 12 C 2.711625 0.000000 13 C 5.919175 5.095376 0.000000 14 C 6.861184 6.339825 1.401277 0.000000 15 C 6.471658 5.360924 1.397237 2.386248 0.000000 16 C 8.081390 7.523645 2.435830 1.389789 2.763746 17 C 7.751798 6.717320 2.438837 2.771395 1.391502 18 C 8.479639 7.690454 2.821672 2.409467 2.404864 19 H 6.796964 6.517583 2.141332 1.081919 3.367216 20 H 6.085162 4.697961 2.143624 3.373101 1.085593 21 H 8.866928 8.464732 3.412608 2.146978 3.846970 22 H 8.322098 7.150113 3.414977 3.854840 2.150410 23 H 9.503263 8.723443 3.903370 3.390913 3.387733 24 H 3.331586 1.093252 4.684622 5.869336 5.100096 25 H 3.551219 1.088349 5.255785 6.597370 5.237985 26 C 1.535453 2.468364 6.569388 7.553230 7.169693 27 C 2.455258 1.537538 6.495770 7.662094 6.856682 28 H 6.494727 6.574021 7.050545 8.012846 6.354484 29 H 3.233154 3.113445 6.601128 7.843241 6.455696 30 H 4.236694 4.363009 3.192344 4.085353 3.196293 31 H 2.178550 3.440269 7.631976 8.580911 8.238691 32 H 2.164726 2.770900 6.292146 7.165409 7.061792 33 H 2.757389 2.172113 7.144001 8.361974 7.350910 34 H 1.092307 3.241624 6.625886 7.610062 7.018382 35 H 1.088909 3.606062 5.940852 6.692993 6.656224 36 H 5.395942 5.375955 7.661825 8.840079 7.156312 37 H 6.053854 6.188995 5.048926 5.790543 4.460841 38 H 3.428582 2.175318 7.058848 8.213502 7.443752 39 O 4.845820 3.422759 3.267444 4.116784 4.113830 40 O 4.867035 4.709020 2.639254 2.835152 3.979501 41 C 5.369062 4.433823 4.038794 4.491499 5.131602 42 C 4.903361 4.758866 3.897279 4.107023 5.187030 43 H 6.433980 5.375282 4.158699 4.386769 5.240149 44 H 5.408009 4.445144 5.061957 5.579271 6.086141 45 H 5.797795 5.834469 4.543635 4.433954 5.900716 46 H 4.082132 4.356917 4.545801 4.899376 5.764681 16 17 18 19 20 16 C 0.000000 17 C 2.399412 0.000000 18 C 1.390041 1.387988 0.000000 19 H 2.144526 3.853310 3.388331 0.000000 20 H 3.849265 2.141681 3.383350 4.267565 0.000000 21 H 1.083243 3.381784 2.145813 2.469637 4.932485 22 H 3.383610 1.083466 2.146200 4.936757 2.464508 23 H 2.149021 2.147022 1.081726 4.282784 4.277872 24 H 7.101723 6.480440 7.367582 5.975930 4.547696 25 H 7.661761 6.523859 7.634452 6.936335 4.405503 26 C 8.852441 8.527032 9.289410 7.426376 6.720364 27 C 8.901457 8.216511 9.150219 7.712870 6.218598 28 H 8.331388 6.738749 7.748620 8.702139 5.764584 29 H 8.777232 7.555563 8.653945 8.212997 5.664383 30 H 4.813729 4.080696 4.816268 4.570025 3.064233 31 H 9.883460 9.587185 10.340811 8.409066 7.781084 32 H 8.517337 8.431754 9.084109 6.916913 6.731069 33 H 9.538450 8.662138 9.676005 8.493976 6.621399 34 H 8.752806 8.240221 9.038451 7.630123 6.547704 35 H 7.917473 7.886040 8.454262 6.496497 6.438270 36 H 9.476060 7.917396 9.061564 9.401287 6.351366 37 H 6.012406 4.733673 5.532843 6.484315 4.214359 38 H 9.474659 8.814672 9.745856 8.227318 6.798633 39 O 5.392241 5.395199 5.934756 4.049473 4.048067 40 O 4.212500 5.061387 5.157462 2.314854 4.399411 41 C 5.796478 6.313103 6.596565 4.084941 5.266304 42 C 5.463525 6.323490 6.441071 3.468753 5.480326 43 H 5.565745 6.269778 6.409359 3.950162 5.505369 44 H 6.887545 7.311252 7.660685 5.159076 6.101238 45 H 5.696287 6.909110 6.823993 3.589698 6.327874 46 H 6.275528 6.978363 7.198327 4.307857 5.926965 21 22 23 24 25 21 H 0.000000 22 H 4.279793 0.000000 23 H 2.474488 2.475478 0.000000 24 H 8.007569 7.001964 8.419955 0.000000 25 H 8.665466 6.801217 8.618173 1.763300 0.000000 26 C 9.645911 9.104580 10.348187 2.904527 3.423359 27 C 9.796864 8.660643 10.192691 2.189851 2.222836 28 H 9.220426 6.494539 8.265818 7.373128 6.133339 29 H 9.750041 7.708625 9.548884 4.182576 2.868257 30 H 5.694484 4.557791 5.697095 4.672648 4.472287 31 H 10.652244 10.154273 11.395611 3.914660 4.299658 32 H 9.248369 9.104082 10.159732 2.784501 3.833845 33 H 10.468311 9.004188 10.686800 3.067647 2.452247 34 H 9.564242 8.710789 10.023538 4.077717 3.851616 35 H 8.603603 8.548611 9.467054 4.031656 4.500191 36 H 10.445934 7.792173 9.767236 6.369928 4.885541 37 H 6.836088 4.712185 6.072754 6.709311 5.973774 38 H 10.360266 9.259796 10.794408 2.431018 2.715206 39 O 6.160156 6.162433 6.987640 2.464037 3.923948 40 O 4.755563 6.052364 6.192521 4.114659 5.376542 41 C 6.367057 7.187952 7.624373 3.460287 5.113527 42 C 5.925011 7.290547 7.468520 4.017585 5.576892 43 H 6.036974 7.161210 7.373645 4.366488 5.945290 44 H 7.456013 8.141511 8.691539 3.443623 5.189788 45 H 5.967604 7.927714 7.791550 5.080395 6.666173 46 H 6.774423 7.903548 8.245005 3.757744 5.305653 26 27 28 29 30 26 C 0.000000 27 C 1.531334 0.000000 28 H 7.674045 7.320135 0.000000 29 H 3.869401 3.277770 4.274383 0.000000 30 H 5.443234 5.496099 4.282892 4.296901 0.000000 31 H 1.088818 2.188197 8.263401 4.347475 6.350564 32 H 1.092991 2.161131 8.401329 4.789990 5.665500 33 H 2.156114 1.092822 6.879218 2.638612 5.736970 34 H 2.176508 2.821708 5.977304 2.662489 4.489835 35 H 2.224054 3.430815 6.923872 4.148248 4.317076 36 H 6.274116 5.727796 2.472437 2.461183 4.951524 37 H 7.353295 7.232454 2.470766 4.947448 2.473516 38 H 2.186485 1.088991 8.283801 4.211635 6.426913 39 O 4.696426 4.520263 8.488148 6.207592 4.843092 40 O 5.271711 5.687722 8.367420 6.801492 4.147509 41 C 5.094041 5.231849 9.658843 7.274639 5.784717 42 C 4.937996 5.464110 9.364401 7.219639 5.270730 43 H 6.184406 6.253843 10.347896 8.208191 6.412703 44 H 4.831184 4.967218 10.225164 7.432405 6.529109 45 H 5.821588 6.459298 10.289808 8.261601 6.111668 46 H 4.057978 4.803999 9.172607 6.710778 5.253292 31 32 33 34 35 31 H 0.000000 32 H 1.762134 0.000000 33 H 2.470043 3.056045 0.000000 34 H 2.454024 3.064965 2.684258 0.000000 35 H 2.683919 2.475497 3.816653 1.770166 0.000000 36 H 6.685406 7.185447 5.023052 4.675123 6.101543 37 H 8.133518 7.802140 7.153982 5.909633 6.221856 38 H 2.603157 2.477429 1.759863 3.843334 4.311167 39 O 5.718554 4.104067 5.471966 5.802094 5.073606 40 O 6.226903 4.656356 6.567700 5.835127 4.595091 41 C 6.001607 4.254366 6.274363 6.421088 5.378178 42 C 5.797420 4.096375 6.461059 5.968847 4.621070 43 H 7.090856 5.342712 7.286440 7.477406 6.419999 44 H 5.628560 3.900913 6.050348 6.463224 5.477429 45 H 6.594253 4.913920 7.467843 6.862538 5.382540 46 H 4.834502 3.177495 5.789414 5.162758 3.731650 36 37 38 39 40 36 H 0.000000 37 H 4.284402 0.000000 38 H 6.616986 8.209908 0.000000 39 O 8.112269 7.135247 4.667684 0.000000 40 O 8.467432 6.544832 6.147640 2.420827 0.000000 41 C 9.285166 8.183912 5.270201 1.412738 2.321701 42 C 9.157476 7.728469 5.730167 2.342099 1.397269 43 H 10.122468 8.744573 6.240604 2.059666 2.769455 44 H 9.602847 8.934255 4.810825 2.059392 3.265398 45 H 10.175229 8.536980 6.678440 3.282996 2.055568 46 H 8.766124 7.719638 5.108197 2.794171 2.064296 41 42 43 44 45 41 C 0.000000 42 C 1.526228 0.000000 43 H 1.095801 2.167747 0.000000 44 H 1.092976 2.192343 1.776432 0.000000 45 H 2.186781 1.093220 2.413830 2.716022 0.000000 46 H 2.166888 1.100801 3.053784 2.411929 1.775135 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2819358 0.2003299 0.1294688 Leave Link 202 at Wed Mar 14 04:07:48 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2348.3030700480 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036605857 Hartrees. Nuclear repulsion after empirical dispersion term = 2348.2994094623 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3732 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 274 GePol: Fraction of low-weight points (<1% of avg) = 7.34% GePol: Cavity surface area = 397.898 Ang**2 GePol: Cavity volume = 504.648 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083868403 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2348.2910226221 Hartrees. Leave Link 301 at Wed Mar 14 04:07:48 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= 61075 NPrTT= 188181 LenC2= 52471 LenP2D= 112141. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.71D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 04:07:51 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 04:07:52 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000016 0.000034 0.000038 Rot= 1.000000 0.000040 0.000018 -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= -1555.75282462591 Leave Link 401 at Wed Mar 14 04:08:02 2018, MaxMem= 3087007744 cpu: 121.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 1809. Iteration 1 A*A^-1 deviation from orthogonality is 8.35D-15 for 2259 628. Iteration 1 A^-1*A deviation from unit magnitude is 1.53D-14 for 689. Iteration 1 A^-1*A deviation from orthogonality is 4.56D-11 for 2586 2541. E= -1556.37516809042 DIIS: error= 4.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37516809042 IErMin= 1 ErrMin= 4.20D-04 ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-05 BMatP= 8.20D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=2.61D-03 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.71D-05 CP: 1.00D+00 E= -1556.37527145871 Delta-E= -0.000103368292 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37527145871 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 8.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-01 0.107D+01 Coeff: -0.682D-01 0.107D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=2.77D-04 DE=-1.03D-04 OVMax= 6.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 1.09D+00 E= -1556.37527672788 Delta-E= -0.000005269164 Rises=F Damp=F DIIS: error= 6.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37527672788 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 6.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.457D+00 0.599D+00 Coeff: -0.560D-01 0.457D+00 0.599D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.02D-04 DE=-5.27D-06 OVMax= 3.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.10D+00 9.04D-01 E= -1556.37527830715 Delta-E= -0.000001579277 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37527830715 IErMin= 4 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.890D-01 0.136D+00 0.952D+00 Coeff: 0.203D-03-0.890D-01 0.136D+00 0.952D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.40D-07 MaxDP=2.57D-05 DE=-1.58D-06 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.37D-07 CP: 1.00D+00 1.10D+00 1.04D+00 1.06D+00 E= -1556.37527845442 Delta-E= -0.000000147267 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37527845442 IErMin= 5 ErrMin= 5.40D-06 ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 9.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.626D-01 0.346D-01 0.433D+00 0.592D+00 Coeff: 0.273D-02-0.626D-01 0.346D-01 0.433D+00 0.592D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=7.46D-06 DE=-1.47D-07 OVMax= 3.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.10D+00 1.05D+00 1.10D+00 8.63D-01 E= -1556.37527846767 Delta-E= -0.000000013255 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37527846767 IErMin= 6 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-03-0.103D-01-0.788D-02 0.205D-01 0.221D+00 0.775D+00 Coeff: 0.981D-03-0.103D-01-0.788D-02 0.205D-01 0.221D+00 0.775D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=4.24D-06 DE=-1.33D-08 OVMax= 1.43D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.10D+00 1.05D+00 1.11D+00 9.56D-01 CP: 9.66D-01 E= -1556.37527846908 Delta-E= -0.000000001408 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37527846908 IErMin= 7 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-04 0.302D-02-0.706D-02-0.398D-01 0.220D-01 0.305D+00 Coeff-Com: 0.717D+00 Coeff: 0.787D-04 0.302D-02-0.706D-02-0.398D-01 0.220D-01 0.305D+00 Coeff: 0.717D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.10D-06 DE=-1.41D-09 OVMax= 4.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.10D+00 1.05D+00 1.11D+00 9.73D-01 CP: 1.03D+00 9.14D-01 E= -1556.37527846923 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 9.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37527846923 IErMin= 8 ErrMin= 9.36D-08 ErrMax= 9.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-04 0.214D-02-0.186D-02-0.165D-01-0.140D-01 0.366D-01 Coeff-Com: 0.271D+00 0.723D+00 Coeff: -0.612D-04 0.214D-02-0.186D-02-0.165D-01-0.140D-01 0.366D-01 Coeff: 0.271D+00 0.723D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.29D-09 MaxDP=3.34D-07 DE=-1.52D-10 OVMax= 1.59D-06 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.37527847 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0037 KE= 1.550696517785D+03 PE=-8.354750081973D+03 EE= 2.899387263097D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 04:28:02 2018, MaxMem= 3087007744 cpu: 14331.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 04:28:03 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.51431662D+02 Leave Link 801 at Wed Mar 14 04:28:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 04:28:03 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 Wed Mar 14 04:28:03 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 04:28:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 04:28:04 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= 61075 NPrTT= 188181 LenC2= 52471 LenP2D= 112141. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Wed Mar 14 04:28:30 2018, MaxMem= 3087007744 cpu: 316.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 04:28:30 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 Wed Mar 14 04:34:22 2018, MaxMem= 3087007744 cpu: 4219.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.11551950D+00 1.48915854D+00 6.97723447D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000010346 -0.000039035 0.000085820 2 6 -0.000078276 -0.000028857 -0.000017039 3 6 -0.000073690 -0.000008060 0.000035482 4 6 0.000016272 -0.000083509 -0.000225033 5 6 -0.000121375 0.000001971 -0.000032858 6 6 0.000206552 -0.000255540 -0.000325232 7 6 -0.000130410 -0.000178481 -0.000226313 8 8 -0.000007218 -0.000117950 -0.000006425 9 14 0.000191397 -0.000103040 -0.000083889 10 1 0.000017729 -0.000029358 -0.000001144 11 6 -0.000002272 0.000062660 0.000081252 12 6 0.000059715 -0.000062218 0.000069525 13 6 -0.000291483 0.000271402 0.000102721 14 6 -0.000452465 0.000590998 0.000103071 15 6 -0.000371626 0.000507219 0.000079623 16 6 0.000937249 -0.000172962 -0.000069934 17 6 0.000574659 -0.000353215 0.000287992 18 6 0.001403517 -0.000725032 -0.000011747 19 1 -0.000080238 0.000051720 -0.000053913 20 1 -0.000183647 -0.000022405 0.000042311 21 1 -0.000204473 -0.000098040 0.000166089 22 1 0.000022961 -0.000005462 -0.000025699 23 1 -0.000857574 0.000651543 0.000081994 24 1 0.000001128 0.000006010 0.000005707 25 1 -0.000005036 0.000011089 0.000000044 26 6 0.000015289 0.000032903 0.000127813 27 6 0.000052261 -0.000012521 0.000144126 28 1 -0.000016597 0.000114284 0.000014637 29 1 -0.000083084 0.000040359 0.000012473 30 1 -0.000062753 -0.000028144 0.000023316 31 1 0.000033265 -0.000012148 0.000023100 32 1 -0.000004645 -0.000004385 -0.000004200 33 1 0.000001734 0.000001878 0.000006257 34 1 0.000004536 0.000013721 0.000009713 35 1 -0.000002603 -0.000003308 0.000018453 36 1 -0.000060652 -0.000017639 0.000006682 37 1 -0.000418856 0.000205064 0.000080287 38 1 0.000013673 -0.000020128 -0.000018370 39 8 0.000008937 0.000044305 -0.000117933 40 8 0.000033378 -0.000128956 -0.000119156 41 6 -0.000056075 -0.000015831 -0.000160773 42 6 -0.000042485 -0.000084233 -0.000148436 43 1 0.000015136 0.000002259 0.000012769 44 1 0.000008326 -0.000014696 0.000012260 45 1 0.000005807 0.000005953 0.000010436 46 1 -0.000005643 0.000009813 0.000004138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403517 RMS 0.000229836 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 04:34:22 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 Pt 78 Step number 1 out of a maximum of 500 Point Number: 78 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.759901 -0.061534 0.357562 2 6 1.650389 1.723228 0.381279 3 6 2.765721 2.489729 0.043460 4 6 0.462033 2.338657 0.761225 5 6 2.691088 3.871391 0.093559 6 6 0.394938 3.724641 0.810871 7 6 1.506068 4.487178 0.481150 8 8 0.414439 -0.684647 0.761804 9 14 -0.905484 -1.175839 -0.378970 10 1 -0.269713 -0.229553 -1.410363 11 6 3.066452 -0.652916 1.459807 12 6 2.472366 -0.698282 -1.185550 13 6 -2.534261 -0.176573 -0.395385 14 6 -3.693069 -0.572417 0.285825 15 6 -2.617029 0.986107 -1.165836 16 6 -4.874365 0.154014 0.194439 17 6 -3.791829 1.725920 -1.259660 18 6 -4.927372 1.306882 -0.580352 19 1 -3.657372 -1.468576 0.890948 20 1 -1.738857 1.316518 -1.711870 21 1 -5.757364 -0.179415 0.725998 22 1 -3.822812 2.623067 -1.866344 23 1 -5.847734 1.869966 -0.657824 24 1 1.816388 -1.511839 -1.506513 25 1 2.474950 0.057100 -1.969064 26 6 3.759390 -1.750228 0.639224 27 6 3.865371 -1.216855 -0.792301 28 1 1.450312 5.567246 0.522170 29 1 3.691780 2.012696 -0.259717 30 1 -0.402917 1.737454 1.013492 31 1 4.733400 -1.996964 1.058688 32 1 3.152111 -2.658913 0.650686 33 1 4.593384 -0.402394 -0.822497 34 1 3.754514 0.170989 1.662009 35 1 2.641993 -0.988325 2.404824 36 1 3.554791 4.468357 -0.168159 37 1 -0.527198 4.206095 1.106472 38 1 4.201238 -1.983060 -1.489456 39 8 -0.435470 -2.497493 -1.335913 40 8 -1.483754 -2.262700 0.833506 41 6 -0.706909 -3.759607 -0.762137 42 6 -0.854711 -3.506524 0.735686 43 1 -1.638291 -4.161817 -1.176308 44 1 0.104119 -4.455077 -0.992683 45 1 -1.450761 -4.279920 1.227327 46 1 0.136009 -3.484235 1.214997 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 20.84770 # 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 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 14 04:34:23 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 1.760069 -0.062897 0.358829 2 6 0 1.647356 1.721502 0.380134 3 6 0 2.761966 2.489834 0.044712 4 6 0 0.456379 2.335126 0.753856 5 6 0 2.684449 3.871330 0.091813 6 6 0 0.385796 3.721113 0.799547 7 6 0 1.496651 4.485367 0.472952 8 8 0 0.415262 -0.688313 0.761959 9 14 0 -0.904135 -1.176445 -0.379717 10 1 0 -0.267134 -0.229797 -1.410127 11 6 0 3.066070 -0.650558 1.463645 12 6 0 2.475526 -0.700763 -1.182446 13 6 0 -2.531224 -0.172460 -0.390945 14 6 0 -3.689347 -0.566708 0.292059 15 6 0 -2.612866 0.989600 -1.161945 16 6 0 -4.868505 0.158986 0.200676 17 6 0 -3.785633 1.729415 -1.254856 18 6 0 -4.920161 1.311440 -0.574231 19 1 0 -3.654532 -1.463133 0.896597 20 1 0 -1.735351 1.317178 -1.711165 21 1 0 -5.751361 -0.171722 0.735886 22 1 0 -3.816015 2.626878 -1.861091 23 1 0 -5.840372 1.881688 -0.644320 24 1 0 1.820506 -1.515013 -1.503583 25 1 0 2.478908 0.053917 -1.966604 26 6 0 3.760953 -1.748843 0.645965 27 6 0 3.868343 -1.217928 -0.786386 28 1 0 1.437390 5.565752 0.509982 29 1 0 3.689317 2.014400 -0.254969 30 1 0 -0.408972 1.732844 1.003125 31 1 0 4.734674 -1.993856 1.067508 32 1 0 3.154435 -2.658018 0.658618 33 1 0 4.595917 -0.403060 -0.816676 34 1 0 3.753005 0.174586 1.664958 35 1 0 2.641096 -0.984334 2.409073 36 1 0 3.547191 4.469819 -0.168536 37 1 0 -0.541674 4.201637 1.086187 38 1 0 4.205939 -1.985198 -1.481643 39 8 0 -0.436043 -2.496478 -1.340118 40 8 0 -1.483604 -2.266079 0.829773 41 6 0 -0.708731 -3.759887 -0.769680 42 6 0 -0.856291 -3.510458 0.728780 43 1 0 -1.640449 -4.160043 -1.185009 44 1 0 0.101577 -4.455703 -1.001974 45 1 0 -1.453376 -4.284346 1.218395 46 1 0 0.134438 -3.490741 1.208142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788082 0.000000 3 C 2.760236 1.394704 0.000000 4 C 2.757928 1.390909 2.417137 0.000000 5 C 4.050174 2.404256 1.384470 2.786130 0.000000 6 C 4.049888 2.401226 2.780649 1.388536 2.409825 7 C 4.557314 2.769526 2.401367 2.405122 1.390386 8 O 1.536933 2.733323 4.015231 3.023729 5.136988 9 Si 2.980508 3.935172 5.202119 3.932825 6.211304 10 H 2.695666 3.267701 4.323008 3.432946 5.271328 11 C 1.808757 2.968740 3.459467 4.028473 4.740784 12 C 1.815016 2.999148 3.430433 4.128297 4.750938 13 C 4.357678 4.652116 5.940999 4.065012 6.617290 14 C 5.473063 5.807242 7.143044 5.081431 7.769270 15 C 4.747954 4.589464 5.709251 3.860181 6.159368 16 C 6.634172 6.702992 7.980054 5.778926 8.416677 17 C 6.047410 5.673678 6.718494 4.732491 6.947177 18 C 6.883667 6.649153 7.796588 5.631956 8.051505 19 H 5.618520 6.206340 7.584399 5.598816 8.323872 20 H 4.290389 3.997463 4.968308 3.451988 5.413783 21 H 7.521675 7.645382 8.946415 6.694822 9.376779 22 H 6.576902 5.974212 6.849869 5.017611 6.900617 23 H 7.909136 7.559182 8.651291 6.466033 8.784824 24 H 2.362388 3.748787 4.395721 4.666952 5.683693 25 H 2.436804 2.996580 3.171625 4.086005 4.341885 26 C 2.632185 4.072009 4.396119 5.254584 5.749112 27 C 2.662787 3.864428 3.957562 5.161205 5.298432 28 H 5.639916 3.852168 3.381161 3.385085 2.145014 29 H 2.900674 2.158414 1.084355 3.401835 2.139674 30 H 2.888692 2.148658 3.398005 1.083379 3.869478 31 H 3.616504 4.879334 5.004114 6.094445 6.289340 32 H 2.961214 4.639940 5.199163 5.676272 6.570734 33 H 3.088618 3.826243 3.531884 5.205767 4.769641 34 H 2.394611 2.911611 2.994616 4.045464 4.157224 35 H 2.414281 3.525005 4.204124 4.304828 5.380432 36 H 4.900758 3.385802 2.140652 3.867925 1.081802 37 H 4.900338 3.382519 3.863804 2.142526 3.392013 38 H 3.614534 4.873621 4.943756 6.141811 6.252168 39 O 3.692106 5.009109 6.083447 5.340930 7.234422 40 O 3.949331 5.089783 6.423387 4.994035 7.455537 41 C 4.586529 6.076088 7.194997 6.389665 8.395910 42 C 4.343718 5.810612 7.040117 5.991209 8.211782 43 H 5.543787 6.917507 8.069346 7.095288 9.210753 44 H 4.888674 6.515944 7.510906 7.023118 8.786756 45 H 5.374544 6.810832 8.064500 6.905097 9.214436 46 H 3.887689 5.490173 6.635115 5.852414 7.870758 6 7 8 9 10 6 C 0.000000 7 C 1.387352 0.000000 8 O 4.409685 5.293382 0.000000 9 Si 5.200063 6.208617 1.811769 0.000000 10 H 4.573693 5.374913 2.322468 1.537419 0.000000 11 C 5.170726 5.460978 2.742366 4.408750 4.421069 12 C 5.277145 5.531228 2.832940 3.506103 2.792101 13 C 5.008611 6.218154 3.205787 1.911943 2.483571 14 C 5.937150 7.242290 4.133208 2.929243 3.836990 15 C 4.505618 5.637500 3.960601 2.867646 2.655369 16 C 6.376133 7.701098 5.380627 4.223323 4.890650 17 C 5.058483 6.203476 5.249806 4.184843 4.030193 18 C 5.987234 7.235045 5.852449 4.728199 4.972403 19 H 6.573438 7.880280 4.145082 3.045628 4.279786 20 H 4.072081 5.025298 3.842326 2.946494 2.153930 21 H 7.267937 8.619239 6.188278 5.074409 5.889439 22 H 5.092304 6.093124 5.981186 5.013858 4.578047 23 H 6.650820 7.865071 6.907640 5.812798 6.008811 24 H 5.897442 6.325831 2.791205 2.966712 2.453315 25 H 5.047874 5.153058 3.500656 3.934080 2.816186 26 C 6.429284 6.634936 3.511670 4.810688 4.770797 27 C 6.247996 6.303843 3.821208 4.789954 4.297398 28 H 2.142986 1.082642 6.342047 7.192462 6.338817 29 H 3.864987 3.382800 4.365574 5.594360 4.693007 30 H 2.150887 3.389522 2.568954 3.259049 3.113818 31 H 7.186474 7.267642 4.522734 5.878673 5.853944 32 H 6.955469 7.335576 3.375424 4.443556 4.677938 33 H 6.111146 5.930035 4.477871 5.571323 4.902190 34 H 4.966375 5.009475 3.563780 5.262598 5.077518 35 H 5.460603 5.914047 2.784771 4.514745 4.859364 36 H 3.390009 2.148596 6.105827 7.192996 6.178754 37 H 1.083174 2.147400 4.993242 5.586055 5.093580 38 H 7.235973 7.282094 4.591828 5.289724 4.805718 39 O 6.626615 7.467844 2.900501 1.698225 2.274044 40 O 6.272324 7.388590 2.469745 1.727991 3.262422 41 C 7.721776 8.625083 3.611626 2.620006 3.614792 42 C 7.337807 8.338765 3.095554 2.584313 3.960400 43 H 8.375963 9.345231 4.479904 3.176872 4.169354 44 H 8.377744 9.168663 4.171701 3.486001 4.261552 45 H 8.224681 9.282576 4.078186 3.537609 4.975507 46 H 7.227792 8.124926 2.851586 2.992641 4.201232 11 12 13 14 15 11 C 0.000000 12 C 2.711653 0.000000 13 C 5.915892 5.096383 0.000000 14 C 6.856771 6.340173 1.401133 0.000000 15 C 6.467933 5.361854 1.396958 2.386427 0.000000 16 C 8.075143 7.522432 2.433671 1.387587 2.763071 17 C 7.745989 6.716630 2.436598 2.770270 1.389726 18 C 8.472442 7.688633 2.818257 2.406824 2.402623 19 H 6.793256 6.517764 2.141360 1.081784 3.367279 20 H 6.083177 4.699267 2.143693 3.373431 1.085810 21 H 8.860361 8.464133 3.411602 2.145902 3.847152 22 H 8.316162 7.149632 3.412962 3.853711 2.148732 23 H 9.496342 8.724264 3.903100 3.390923 3.388296 24 H 3.332140 1.093244 4.688067 5.872146 5.103391 25 H 3.550725 1.088327 5.256935 6.598038 5.239193 26 C 1.535477 2.468579 6.568992 7.551799 7.168904 27 C 2.455237 1.537617 6.496448 7.661972 6.857135 28 H 6.496505 6.573526 7.034816 7.996123 6.335699 29 H 3.231730 3.115383 6.595148 7.836201 6.449057 30 H 4.238939 4.361134 3.174518 4.068712 3.177592 31 H 2.178442 3.440659 7.631372 8.579172 8.237586 32 H 2.164664 2.771513 6.293353 7.165563 7.062672 33 H 2.757091 2.172205 7.143568 8.360722 7.350189 34 H 1.092369 3.241280 6.621080 7.604141 7.012841 35 H 1.088964 3.606499 5.937350 6.688099 6.652271 36 H 5.395717 5.376931 7.651623 8.828716 7.144584 37 H 6.058225 6.187383 5.027221 5.768501 4.434086 38 H 3.428597 2.175689 7.061515 8.215453 7.446323 39 O 4.851114 3.424425 3.269827 4.119708 4.113763 40 O 4.869418 4.708923 2.640247 2.835895 3.980154 41 C 5.376317 4.434874 4.041603 4.495303 5.131981 42 C 4.909580 4.759010 3.898899 4.108843 5.187574 43 H 6.440743 5.376605 4.162312 4.392240 5.240702 44 H 5.417252 4.446098 5.064699 5.583002 6.086471 45 H 5.804305 5.834585 4.545255 4.436045 5.901267 46 H 4.089791 4.356557 4.546847 4.900051 5.765280 16 17 18 19 20 16 C 0.000000 17 C 2.399465 0.000000 18 C 1.389712 1.387482 0.000000 19 H 2.142266 3.852051 3.385766 0.000000 20 H 3.848792 2.140517 3.381666 4.267764 0.000000 21 H 1.084090 3.382523 2.146409 2.467845 4.932871 22 H 3.383653 1.083459 2.146048 4.935495 2.463119 23 H 2.150872 2.148929 1.084843 4.282540 4.278788 24 H 7.102791 6.482050 7.368116 5.978261 4.550661 25 H 7.661111 6.523676 7.633236 6.936747 4.406933 26 C 8.849047 8.524222 9.285255 7.425219 6.720558 27 C 8.899590 8.215208 9.147706 7.712731 6.219595 28 H 8.312226 6.716554 7.726133 8.688059 5.748926 29 H 8.768495 7.546911 8.644027 8.206794 5.659827 30 H 4.796706 4.062060 4.797547 4.556236 3.049496 31 H 9.879634 9.583931 10.336156 8.407714 7.781079 32 H 8.515444 8.430628 9.081609 6.917111 6.732612 33 H 9.535522 8.659667 9.672333 8.492878 6.621502 34 H 8.744987 8.232488 9.029408 7.625229 6.544140 35 H 7.910645 7.879825 8.446496 6.492439 6.436350 36 H 9.462745 7.903177 9.046325 9.391445 6.342246 37 H 5.987372 4.702726 5.502851 6.466487 4.191675 38 H 9.474874 8.815611 9.745610 8.228948 6.801271 39 O 5.391869 5.393068 5.932464 4.053316 4.045967 40 O 4.211206 5.060532 5.155560 2.315625 4.399941 41 C 5.796799 6.311510 6.594900 4.090147 5.264687 42 C 5.462744 6.322351 6.439222 3.471290 5.480159 43 H 5.567269 6.268365 6.408330 3.957643 5.503254 44 H 6.887920 7.309585 7.659031 5.164146 6.099461 45 H 5.695793 6.908090 6.822385 3.592755 6.327631 46 H 6.274148 6.977344 7.196302 4.308660 5.927440 21 22 23 24 25 21 H 0.000000 22 H 4.280423 0.000000 23 H 2.475760 2.476663 0.000000 24 H 8.009546 7.003816 8.424071 0.000000 25 H 8.665546 6.801273 8.619722 1.763355 0.000000 26 C 9.642588 9.101797 10.345581 2.905266 3.423317 27 C 9.795436 8.659497 10.192495 2.190038 2.222844 28 H 9.200423 6.469716 8.238359 7.371462 6.131766 29 H 9.741013 7.699660 9.538563 4.184286 2.870240 30 H 5.678020 4.539931 5.677706 4.669340 4.469668 31 H 10.648336 10.150968 11.392181 3.915632 4.299731 32 H 9.246666 9.103089 10.159387 2.785847 3.834413 33 H 10.465664 9.001773 10.684845 3.067766 2.452119 34 H 9.555944 8.702690 10.013982 4.077861 3.850470 35 H 8.596116 8.542214 9.458995 4.032848 4.500090 36 H 10.431920 7.776758 9.749417 6.370400 4.886150 37 H 6.811007 4.678421 6.037634 6.705736 5.970513 38 H 10.361174 9.261045 10.797327 2.431428 2.715845 39 O 6.161727 6.159902 6.989939 2.466173 3.923511 40 O 4.754881 6.051605 6.193412 4.114098 5.376208 41 C 6.369440 7.185900 7.627374 3.460508 5.112609 42 C 5.925277 7.289327 7.470054 4.016278 5.576147 43 H 6.041203 7.159083 7.377955 4.367595 5.944531 44 H 7.458520 8.139322 8.694665 3.442963 5.188342 45 H 5.968179 7.926557 7.793294 5.079043 6.665404 46 H 6.773591 7.902628 8.245785 3.754968 5.304730 26 27 28 29 30 26 C 0.000000 27 C 1.531350 0.000000 28 H 7.675984 7.321777 0.000000 29 H 3.870247 3.280610 4.274158 0.000000 30 H 5.444077 5.495892 4.282922 4.296283 0.000000 31 H 1.088973 2.188496 8.266231 4.348314 6.352128 32 H 1.092989 2.161379 8.402424 4.790849 5.665353 33 H 2.155833 1.092836 6.882080 2.642263 5.737828 34 H 2.176692 2.821610 5.980025 2.659904 4.493132 35 H 2.224208 3.430985 6.925249 4.145877 4.320030 36 H 6.275417 5.730213 2.472391 2.461047 4.951267 37 H 7.356263 7.233704 2.471743 4.948130 2.473752 38 H 2.186456 1.089062 8.285425 4.215259 6.426142 39 O 4.703006 4.524274 8.481283 6.208395 4.835151 40 O 5.273206 5.688052 8.364930 6.801344 4.144427 41 C 5.101610 5.235594 9.654580 7.276685 5.779514 42 C 4.942580 5.465674 9.364103 7.221799 5.269495 43 H 6.192051 6.257934 10.341043 8.209454 6.405512 44 H 4.840850 4.971740 10.222523 7.435868 6.525274 45 H 5.826292 6.460864 10.289937 8.263916 6.110949 46 H 4.062249 4.804776 9.176338 6.714495 5.255775 31 32 33 34 35 31 H 0.000000 32 H 1.762231 0.000000 33 H 2.469825 3.056011 0.000000 34 H 2.454132 3.065070 2.683781 0.000000 35 H 2.683654 2.475647 3.816367 1.770069 0.000000 36 H 6.687078 7.186411 5.026416 4.674728 6.100235 37 H 8.137833 7.803775 7.156743 5.915774 6.226905 38 H 2.603422 2.477713 1.759950 3.843294 4.311395 39 O 5.725872 4.112490 5.475127 5.806306 5.080531 40 O 6.228772 4.657716 6.568273 5.837504 4.598935 41 C 6.010390 4.263590 6.277722 6.427646 5.387903 42 C 5.802906 4.100915 6.463044 5.975081 4.629947 43 H 7.099887 5.352191 7.289915 7.483360 6.429166 44 H 5.639950 3.912694 6.054531 6.471865 5.489517 45 H 6.600082 4.918355 7.469929 6.869345 5.391891 46 H 4.839692 3.180533 5.791240 5.170816 3.742679 36 37 38 39 40 36 H 0.000000 37 H 4.285448 0.000000 38 H 6.620078 8.210390 0.000000 39 O 8.109750 7.124806 4.672198 0.000000 40 O 8.466277 6.540974 6.147555 2.420516 0.000000 41 C 9.284519 8.176675 5.273555 1.412785 2.321668 42 C 9.158638 7.726780 5.730494 2.342030 1.397211 43 H 10.120244 8.734033 6.244853 2.059636 2.769666 44 H 9.603740 8.928815 4.814485 2.059598 3.265356 45 H 10.176672 8.535842 6.678632 3.282900 2.055564 46 H 8.769985 7.722997 5.106733 2.794216 2.064223 41 42 43 44 45 41 C 0.000000 42 C 1.526227 0.000000 43 H 1.095775 2.167822 0.000000 44 H 1.093032 2.192375 1.776393 0.000000 45 H 2.186778 1.093223 2.413877 2.716115 0.000000 46 H 2.166830 1.100782 3.053746 2.411814 1.775124 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2818139 0.2007658 0.1295939 Leave Link 202 at Wed Mar 14 04:34:23 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2348.8416565994 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036629650 Hartrees. Nuclear repulsion after empirical dispersion term = 2348.8379936345 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3725 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 = 268 GePol: Fraction of low-weight points (<1% of avg) = 7.19% GePol: Cavity surface area = 397.757 Ang**2 GePol: Cavity volume = 504.535 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083896436 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2348.8296039909 Hartrees. Leave Link 301 at Wed Mar 14 04:34:24 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= 61075 NPrTT= 188181 LenC2= 52479 LenP2D= 112168. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.70D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 04:34:27 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 04:34:28 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000036 0.000080 0.000021 Rot= 1.000000 0.000052 0.000010 -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= -1555.75319202213 Leave Link 401 at Wed Mar 14 04:34:38 2018, MaxMem= 3087007744 cpu: 122.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 8.01D-15 for 3058 2659. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-12 for 2209 2162. E= -1556.37523688943 DIIS: error= 2.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37523688943 IErMin= 1 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 7.15D-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= 0.692 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=2.07D-03 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.41D-05 CP: 1.00D+00 E= -1556.37532580584 Delta-E= -0.000088916403 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37532580584 IErMin= 2 ErrMin= 6.03D-05 ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 7.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-01 0.107D+01 Coeff: -0.653D-01 0.107D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.90D-04 DE=-8.89D-05 OVMax= 5.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 1.08D+00 E= -1556.37533025946 Delta-E= -0.000004453623 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37533025946 IErMin= 3 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-01 0.450D+00 0.605D+00 Coeff: -0.540D-01 0.450D+00 0.605D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=9.54D-05 DE=-4.45D-06 OVMax= 3.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.08D+00 9.09D-01 E= -1556.37533157326 Delta-E= -0.000001313799 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37533157326 IErMin= 4 ErrMin= 9.98D-06 ErrMax= 9.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-08 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02-0.718D-01 0.159D+00 0.914D+00 Coeff: -0.188D-02-0.718D-01 0.159D+00 0.914D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=4.68D-05 DE=-1.31D-06 OVMax= 8.78D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 1.08D+00 1.04D+00 1.00D+00 E= -1556.37533170552 Delta-E= -0.000000132266 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37533170552 IErMin= 5 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 9.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.575D-01 0.340D-01 0.391D+00 0.630D+00 Coeff: 0.228D-02-0.575D-01 0.340D-01 0.391D+00 0.630D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=9.62D-06 DE=-1.32D-07 OVMax= 2.88D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.08D+00 1.05D+00 1.06D+00 8.74D-01 E= -1556.37533171690 Delta-E= -0.000000011373 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37533171690 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.139D-01-0.676D-02 0.417D-01 0.254D+00 0.724D+00 Coeff: 0.109D-02-0.139D-01-0.676D-02 0.417D-01 0.254D+00 0.724D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=2.95D-06 DE=-1.14D-08 OVMax= 8.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.00D+00 1.08D+00 1.06D+00 1.06D+00 9.48D-01 CP: 9.41D-01 E= -1556.37533171787 Delta-E= -0.000000000972 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37533171787 IErMin= 7 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-11 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03 0.177D-02-0.604D-02-0.283D-01 0.172D-01 0.232D+00 Coeff-Com: 0.783D+00 Coeff: 0.105D-03 0.177D-02-0.604D-02-0.283D-01 0.172D-01 0.232D+00 Coeff: 0.783D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.02D-06 DE=-9.72D-10 OVMax= 2.76D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.08D+00 1.06D+00 1.06D+00 9.68D-01 CP: 9.85D-01 9.22D-01 E= -1556.37533171811 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37533171811 IErMin= 8 ErrMin= 8.94D-08 ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 7.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-04 0.204D-02-0.207D-02-0.160D-01-0.148D-01 0.381D-01 Coeff-Com: 0.337D+00 0.656D+00 Coeff: -0.477D-04 0.204D-02-0.207D-02-0.160D-01-0.148D-01 0.381D-01 Coeff: 0.337D+00 0.656D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=2.83D-07 DE=-2.46D-10 OVMax= 1.01D-06 Error on total polarization charges = 0.01680 SCF Done: E(RM062X) = -1556.37533172 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0037 KE= 1.550702187209D+03 PE=-8.355831927157D+03 EE= 2.899924804239D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 04:54:46 2018, MaxMem= 3087007744 cpu: 14409.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 04:54:46 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52576395D+02 Leave Link 801 at Wed Mar 14 04:54:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 04:54:46 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 Wed Mar 14 04:54:47 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 04:54:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 04:54:47 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= 61075 NPrTT= 188181 LenC2= 52479 LenP2D= 112168. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 294 Leave Link 701 at Wed Mar 14 04:55:13 2018, MaxMem= 3087007744 cpu: 315.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 04:55:14 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 14 05:01:06 2018, MaxMem= 3087007744 cpu: 4223.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.11298628D+00 1.49006838D+00 6.97691035D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000031907 -0.000128224 0.000136499 2 6 -0.000072484 -0.000038946 -0.000023797 3 6 -0.000166813 0.000073102 0.000077427 4 6 -0.000361521 -0.000032386 -0.000151042 5 6 -0.000198397 0.000003608 -0.000036354 6 6 -0.000855275 0.000171506 -0.000240419 7 6 -0.000407390 0.000149944 -0.000194594 8 8 0.000093033 -0.000092395 0.000037772 9 14 -0.000028308 -0.000016745 -0.000009891 10 1 -0.000033025 0.000014894 -0.000000944 11 6 -0.000018484 0.000073887 0.000116231 12 6 0.000097334 -0.000072967 0.000105597 13 6 0.000421161 -0.000255505 0.000029821 14 6 0.000808100 -0.000557569 0.000005992 15 6 0.000822244 -0.000334057 -0.000201464 16 6 -0.000823340 0.000583978 0.000472588 17 6 -0.000318044 0.000582757 0.000043916 18 6 -0.000952581 0.001074061 0.000307484 19 1 0.000065280 -0.000020982 0.000045456 20 1 -0.000228703 -0.000024865 0.000238977 21 1 0.000200311 0.000067294 -0.000222549 22 1 -0.000068676 0.000019259 -0.000015439 23 1 0.000826231 -0.000666946 -0.000124587 24 1 -0.000006813 0.000005068 -0.000013457 25 1 -0.000007657 0.000009259 -0.000019444 26 6 0.000071496 0.000036683 0.000232937 27 6 0.000086984 -0.000042895 0.000164937 28 1 0.000058797 -0.000128365 0.000020216 29 1 0.000272768 -0.000121656 -0.000059846 30 1 0.000077808 0.000035089 0.000002387 31 1 -0.000044845 0.000003188 -0.000049884 32 1 -0.000003188 -0.000005374 -0.000020734 33 1 -0.000016287 0.000000542 -0.000024960 34 1 -0.000006263 -0.000018230 -0.000018561 35 1 0.000003271 -0.000011454 -0.000024590 36 1 0.000121433 0.000026210 -0.000017338 37 1 0.000678624 -0.000293090 -0.000047670 38 1 -0.000024598 0.000024857 -0.000007972 39 8 0.000007167 0.000006604 -0.000111254 40 8 -0.000019184 -0.000060141 -0.000117502 41 6 -0.000036419 0.000014295 -0.000171343 42 6 -0.000047058 -0.000094536 -0.000169314 43 1 -0.000002059 -0.000001375 0.000015681 44 1 -0.000007152 0.000024692 0.000016073 45 1 0.000004416 0.000010724 0.000013150 46 1 0.000006202 0.000007203 0.000011808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074061 RMS 0.000262638 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 05:01:06 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 79 Step number 1 out of a maximum of 500 Point Number: 79 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.760069 -0.062897 0.358829 2 6 1.647356 1.721502 0.380134 3 6 2.761966 2.489834 0.044712 4 6 0.456379 2.335126 0.753856 5 6 2.684449 3.871330 0.091813 6 6 0.385796 3.721113 0.799547 7 6 1.496651 4.485367 0.472952 8 8 0.415262 -0.688313 0.761959 9 14 -0.904135 -1.176445 -0.379717 10 1 -0.267134 -0.229797 -1.410127 11 6 3.066070 -0.650558 1.463645 12 6 2.475526 -0.700763 -1.182446 13 6 -2.531224 -0.172460 -0.390945 14 6 -3.689347 -0.566708 0.292059 15 6 -2.612866 0.989600 -1.161945 16 6 -4.868505 0.158986 0.200676 17 6 -3.785633 1.729415 -1.254856 18 6 -4.920161 1.311440 -0.574231 19 1 -3.654532 -1.463133 0.896597 20 1 -1.735351 1.317178 -1.711165 21 1 -5.751361 -0.171722 0.735886 22 1 -3.816015 2.626878 -1.861091 23 1 -5.840372 1.881688 -0.644320 24 1 1.820506 -1.515013 -1.503583 25 1 2.478908 0.053917 -1.966604 26 6 3.760953 -1.748843 0.645965 27 6 3.868343 -1.217928 -0.786386 28 1 1.437390 5.565752 0.509982 29 1 3.689317 2.014400 -0.254969 30 1 -0.408972 1.732844 1.003125 31 1 4.734674 -1.993856 1.067508 32 1 3.154435 -2.658018 0.658618 33 1 4.595917 -0.403060 -0.816676 34 1 3.753005 0.174586 1.664958 35 1 2.641096 -0.984334 2.409073 36 1 3.547191 4.469819 -0.168536 37 1 -0.541674 4.201637 1.086187 38 1 4.205939 -1.985198 -1.481643 39 8 -0.436043 -2.496478 -1.340118 40 8 -1.483604 -2.266079 0.829773 41 6 -0.708731 -3.759887 -0.769680 42 6 -0.856291 -3.510458 0.728780 43 1 -1.640449 -4.160043 -1.185009 44 1 0.101577 -4.455703 -1.001974 45 1 -1.453376 -4.284346 1.218395 46 1 0.134438 -3.490741 1.208142 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26245 NET REACTION COORDINATE UP TO THIS POINT = 21.11016 # 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 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 14 05:01:07 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 1.760470 -0.064225 0.360514 2 6 0 1.644181 1.720166 0.378329 3 6 0 2.759350 2.489803 0.046732 4 6 0 0.449863 2.332269 0.745339 5 6 0 2.678086 3.871470 0.089487 6 6 0 0.376497 3.718124 0.788045 7 6 0 1.486906 4.483977 0.463755 8 8 0 0.416495 -0.691915 0.762920 9 14 0 -0.902465 -1.177651 -0.380758 10 1 0 -0.264262 -0.229194 -1.408916 11 6 0 3.066087 -0.648381 1.467482 12 6 0 2.478405 -0.703167 -1.179158 13 6 0 -2.527957 -0.172997 -0.391125 14 6 0 -3.685718 -0.565867 0.292956 15 6 0 -2.608796 0.992050 -1.158433 16 6 0 -4.864254 0.166149 0.207848 17 6 0 -3.780664 1.736371 -1.247230 18 6 0 -4.915167 1.320306 -0.565023 19 1 0 -3.651669 -1.463355 0.896102 20 1 0 -1.731697 1.322439 -1.703591 21 1 0 -5.746656 -0.164471 0.742149 22 1 0 -3.810359 2.635096 -1.851806 23 1 0 -5.833531 1.888107 -0.637281 24 1 0 1.824190 -1.517910 -1.500736 25 1 0 2.482468 0.050869 -1.963988 26 6 0 3.762455 -1.747620 0.652388 27 6 0 3.870968 -1.219113 -0.780792 28 1 0 1.426257 5.563965 0.499474 29 1 0 3.691165 2.015220 -0.245026 30 1 0 -0.414647 1.728641 0.993418 31 1 0 4.735858 -1.991434 1.074976 32 1 0 3.156438 -2.657129 0.665810 33 1 0 4.598115 -0.403927 -0.812082 34 1 0 3.752243 0.177624 1.667693 35 1 0 2.640624 -0.980899 2.413078 36 1 0 3.541677 4.470898 -0.167300 37 1 0 -0.549084 4.196752 1.075139 38 1 0 4.209361 -1.987308 -1.474542 39 8 0 -0.435388 -2.496117 -1.343625 40 8 0 -1.483404 -2.268847 0.826494 41 6 0 -0.710123 -3.760283 -0.775924 42 6 0 -0.857570 -3.513829 0.723005 43 1 0 -1.642405 -4.158166 -1.192220 44 1 0 0.099206 -4.456705 -1.009529 45 1 0 -1.455661 -4.287955 1.210999 46 1 0 0.133132 -3.496306 1.202531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788265 0.000000 3 C 2.760304 1.394956 0.000000 4 C 2.758435 1.391316 2.417974 0.000000 5 C 4.050330 2.404267 1.384715 2.786443 0.000000 6 C 4.050226 2.401401 2.781422 1.388453 2.410147 7 C 4.557591 2.769600 2.402030 2.405119 1.390737 8 O 1.536943 2.733726 4.015622 3.024418 5.137391 9 Si 2.980004 3.931789 5.200179 3.926375 6.207665 10 H 2.694001 3.261351 4.319038 3.422263 5.264796 11 C 1.808661 2.969527 3.458442 4.031178 4.741147 12 C 1.815011 2.999040 3.431733 4.127050 4.751488 13 C 4.355158 4.645736 5.936147 4.054050 6.609962 14 C 5.469660 5.800091 7.136992 5.070195 7.760758 15 C 4.744829 4.580349 5.701989 3.843947 6.148129 16 C 6.630486 6.693560 7.971490 5.763749 8.404184 17 C 6.044101 5.663183 6.709231 4.714105 6.932598 18 C 6.880238 6.638888 7.787180 5.614683 8.037059 19 H 5.615663 6.200719 7.579581 5.590353 8.317259 20 H 4.287027 3.986117 4.959423 3.431650 5.399896 21 H 7.517489 7.636013 8.937613 6.680612 9.364352 22 H 6.573798 5.963438 6.840075 4.998635 6.884559 23 H 7.904179 7.548234 8.641036 6.449027 8.769809 24 H 2.362522 3.748123 4.396697 4.664494 5.683606 25 H 2.436768 2.995952 3.173020 4.083714 4.341892 26 C 2.631910 4.072804 4.396452 5.256177 5.750382 27 C 2.662807 3.865424 3.959362 5.161912 5.300414 28 H 5.639817 3.851877 3.381210 3.384916 2.144692 29 H 2.901440 2.160040 1.085647 3.404024 2.141002 30 H 2.888957 2.148762 3.398506 1.083184 3.869601 31 H 3.616286 4.880549 5.004533 6.096951 6.291205 32 H 2.960588 4.640073 5.199216 5.676791 6.571421 33 H 3.089111 3.828130 3.534443 5.207717 4.772668 34 H 2.394654 2.913044 2.993247 4.049561 4.158010 35 H 2.414121 3.525458 4.202316 4.307884 5.380145 36 H 4.900881 3.385961 2.140697 3.868586 1.082147 37 H 4.899047 3.380744 3.862257 2.140785 3.389977 38 H 3.614242 4.874284 4.945840 6.141697 6.254300 39 O 3.693234 5.006673 6.082667 5.334862 7.231439 40 O 3.949711 5.088700 6.422908 4.991430 7.454172 41 C 4.588700 6.075391 7.195664 6.385844 8.394794 42 C 4.345722 5.811391 7.041523 5.990554 8.212482 43 H 5.545349 6.915422 8.068826 7.089250 9.207849 44 H 4.891901 6.516658 7.513057 7.020875 8.787318 45 H 5.376497 6.811746 8.065968 6.904725 9.215307 46 H 3.890552 5.493101 6.638252 5.855051 7.873994 6 7 8 9 10 6 C 0.000000 7 C 1.387336 0.000000 8 O 4.410292 5.293877 0.000000 9 Si 5.193310 6.202929 1.812069 0.000000 10 H 4.562734 5.365396 2.322588 1.537525 0.000000 11 C 5.173191 5.462818 2.742014 4.409708 4.420477 12 C 5.275957 5.530704 2.832536 3.506117 2.792788 13 C 4.996712 6.207846 3.204824 1.910932 2.482614 14 C 5.924465 7.230915 4.130969 2.928253 3.836154 15 C 4.486895 5.621372 3.959763 2.867743 2.655375 16 C 6.357564 7.684163 5.378725 4.224692 4.891845 17 C 5.035045 6.182564 5.249135 4.186446 4.031708 18 C 5.965068 7.214827 5.851417 4.730276 4.974336 19 H 6.563957 7.871635 4.142803 3.044687 4.279110 20 H 4.048709 5.005209 3.841358 2.947536 2.155868 21 H 7.250494 8.602906 6.185714 5.074804 5.889644 22 H 5.066708 6.069695 5.980977 5.015662 4.579859 23 H 6.629100 7.844719 6.905063 5.812064 6.007923 24 H 5.894946 6.324210 2.790701 2.967284 2.455780 25 H 5.045549 5.151458 3.500857 3.933656 2.816215 26 C 6.430978 6.636754 3.510296 4.811833 4.771692 27 C 6.248910 6.305384 3.820257 4.790345 4.298210 28 H 2.142987 1.082279 6.342322 7.186595 6.329337 29 H 3.867058 3.384654 4.366692 5.595917 4.694406 30 H 2.150845 3.389443 2.569634 3.251593 3.102732 31 H 7.189257 7.270503 4.521397 5.879804 5.854607 32 H 6.956067 7.336454 3.373245 4.445093 4.679802 33 H 6.113409 5.932873 4.477668 5.571451 4.901985 34 H 4.970371 5.012573 3.563976 5.263006 5.075760 35 H 5.463316 5.915724 2.784472 4.516383 4.859122 36 H 3.390828 2.149531 6.106284 7.190416 6.173950 37 H 1.080837 2.145121 4.992884 5.579312 5.083371 38 H 7.236166 7.283288 4.590219 5.289865 4.807138 39 O 6.619666 7.462141 2.901445 1.698124 2.274310 40 O 6.269333 7.386132 2.469894 1.727906 3.262446 41 C 7.717080 8.621575 3.612782 2.619759 3.614977 42 C 7.336777 8.338385 3.096455 2.584190 3.960546 43 H 8.368595 9.339244 4.480686 3.176390 4.169299 44 H 8.374723 9.166900 4.173235 3.485812 4.261861 45 H 8.223929 9.282449 4.078879 3.537472 4.975633 46 H 7.230424 8.127939 2.852746 2.992562 4.201380 11 12 13 14 15 11 C 0.000000 12 C 2.711656 0.000000 13 C 5.913861 5.095659 0.000000 14 C 6.853700 6.338957 1.400972 0.000000 15 C 6.464576 5.362257 1.397366 2.386084 0.000000 16 C 8.070963 7.522907 2.435584 1.389977 2.763318 17 C 7.741751 6.718030 2.438827 2.771550 1.391105 18 C 8.468012 7.690026 2.821163 2.409423 2.404004 19 H 6.791090 6.516317 2.141192 1.081864 3.367153 20 H 6.079357 4.701390 2.143112 3.371958 1.084277 21 H 8.855773 8.463642 3.412390 2.147174 3.846547 22 H 8.311703 7.151573 3.415191 3.855088 2.150376 23 H 9.490364 8.723336 3.903275 3.391228 3.387246 24 H 3.332973 1.093259 4.688413 5.872206 5.105726 25 H 3.550289 1.088368 5.256270 6.597021 5.239819 26 C 1.535458 2.468649 6.567925 7.549902 7.167824 27 C 2.455260 1.537572 6.495571 7.660494 6.857054 28 H 6.497640 6.572805 7.024366 7.984346 6.319233 29 H 3.227721 3.119779 6.594477 7.833890 6.447534 30 H 4.241519 4.359303 3.162162 4.056516 3.160272 31 H 2.178528 3.440472 7.630150 8.577106 8.236094 32 H 2.164696 2.771570 6.292883 7.164321 7.062740 33 H 2.757405 2.171972 7.142229 8.358781 7.349032 34 H 1.092327 3.240836 6.618352 7.600391 7.008073 35 H 1.088915 3.606606 5.935528 6.685041 6.648656 36 H 5.394972 5.378230 7.645674 8.821342 7.135338 37 H 6.057947 6.185204 5.016032 5.756112 4.416036 38 H 3.428601 2.175426 7.060947 8.214427 7.447399 39 O 4.855593 3.425187 3.268484 4.119333 4.114038 40 O 4.871822 4.708495 2.639370 2.834606 3.979937 41 C 5.382989 4.435681 4.039952 4.494548 5.131856 42 C 4.915295 4.758862 3.897773 4.107778 5.187441 43 H 6.446899 5.377570 4.160232 4.391525 5.240209 44 H 5.425984 4.447292 5.063058 5.582180 6.086409 45 H 5.810206 5.834418 4.544172 4.435076 5.901050 46 H 4.096718 4.355958 4.545934 4.898818 5.765211 16 17 18 19 20 16 C 0.000000 17 C 2.399378 0.000000 18 C 1.389964 1.387664 0.000000 19 H 2.144607 3.853409 3.388227 0.000000 20 H 3.847534 2.139596 3.380949 4.266773 0.000000 21 H 1.083246 3.381709 2.145842 2.469772 4.930765 22 H 3.383573 1.083559 2.145946 4.936951 2.462898 23 H 2.149158 2.146933 1.082133 4.283000 4.275749 24 H 7.105674 6.486063 7.372243 5.977695 4.555554 25 H 7.661885 6.525449 7.635023 6.935461 4.409523 26 C 8.847611 8.523226 9.284146 7.423573 6.720239 27 C 8.899464 8.215833 9.148298 7.711140 6.221005 28 H 8.294093 6.694287 7.704249 8.679048 5.728587 29 H 8.764664 7.543898 8.640269 8.204868 5.658162 30 H 4.780951 4.043591 4.780183 4.547155 3.028775 31 H 9.877714 9.582292 10.334384 8.406038 7.780197 32 H 8.515405 8.431248 9.082166 6.915811 6.733862 33 H 9.534236 8.658762 9.671429 8.491125 6.621303 34 H 8.739296 8.226248 9.023011 7.622734 6.538330 35 H 7.905817 7.874919 8.441244 6.490526 6.431915 36 H 9.451522 7.890537 9.033417 9.385649 6.330992 37 H 5.968135 4.678673 5.479667 6.457159 4.169123 38 H 9.476196 8.818047 9.748053 8.227409 6.804635 39 O 5.395329 5.395750 5.936305 4.053077 4.048625 40 O 4.212134 5.061572 5.157066 2.314094 4.400037 41 C 5.800127 6.313760 6.598428 4.089528 5.266711 42 C 5.464535 6.323836 6.441425 3.470071 5.481055 43 H 5.571374 6.270626 6.412332 3.957302 5.505135 44 H 6.891206 7.311914 7.662595 5.163393 6.101839 45 H 5.697707 6.909489 6.824590 3.591653 6.328314 46 H 6.275096 6.978541 7.197869 4.307146 5.928190 21 22 23 24 25 21 H 0.000000 22 H 4.279653 0.000000 23 H 2.474561 2.475134 0.000000 24 H 8.011245 7.008484 8.425390 0.000000 25 H 8.665335 6.803711 8.619248 1.763236 0.000000 26 C 9.640415 9.100917 10.342374 2.906128 3.423208 27 C 9.794402 8.660529 10.190814 2.190182 2.222777 28 H 9.182840 6.444295 8.216365 7.369677 6.130127 29 H 9.736428 7.696677 9.533616 4.188725 2.876535 30 H 5.663685 4.521926 5.661175 4.666186 4.467040 31 H 10.645735 10.149318 11.388356 3.916163 4.299311 32 H 9.245770 9.103971 10.157596 2.786866 3.834492 33 H 10.463616 9.001062 10.681910 3.067550 2.451467 34 H 9.550013 8.695918 10.006284 4.078133 3.849351 35 H 8.590985 8.536969 9.452364 4.033966 4.499807 36 H 10.420503 7.762742 9.735821 6.371314 4.887399 37 H 6.793078 4.652063 6.015613 6.702606 5.967826 38 H 10.361405 9.264170 10.797199 2.431061 2.715857 39 O 6.164137 6.162631 6.990013 2.467239 3.922483 40 O 4.755084 6.052823 6.192456 4.113404 5.375502 41 C 6.371897 7.188174 7.627112 3.460684 5.111655 42 C 5.926358 7.290946 7.469369 4.015041 5.575200 43 H 6.044523 7.161249 7.377731 4.368457 5.943583 44 H 7.460948 8.141729 8.694399 3.442872 5.187403 45 H 5.969554 7.928052 7.792665 5.077803 6.664443 46 H 6.773845 7.904061 8.244870 3.752517 5.303647 26 27 28 29 30 26 C 0.000000 27 C 1.531372 0.000000 28 H 7.677270 7.322966 0.000000 29 H 3.869031 3.283334 4.275240 0.000000 30 H 5.445078 5.495777 4.282828 4.298088 0.000000 31 H 1.088825 2.188239 8.268537 4.345925 6.354000 32 H 1.092997 2.161273 8.402831 4.790240 5.665241 33 H 2.156041 1.092818 6.884518 2.645068 5.738942 34 H 2.176583 2.821355 5.982275 2.653109 4.497030 35 H 2.224048 3.430931 6.926168 4.140758 4.323393 36 H 6.276193 5.732454 2.472728 2.461451 4.951741 37 H 7.355518 7.232768 2.470351 4.947891 2.473120 38 H 2.186552 1.089001 8.286382 4.219060 6.424994 39 O 4.708100 4.526834 8.475120 6.211886 4.828124 40 O 5.274564 5.688111 8.362178 6.802761 4.141258 41 C 5.108311 5.238699 9.650511 7.280771 5.774614 42 C 4.946626 5.466827 9.363342 7.224850 5.268092 43 H 6.198857 6.261357 10.334329 8.213090 6.398352 44 H 4.849794 4.975993 10.220175 7.441266 6.521836 45 H 5.830444 6.462043 10.289414 8.266792 6.109867 46 H 4.066023 4.805267 9.179050 6.718031 5.257743 31 32 33 34 35 31 H 0.000000 32 H 1.762140 0.000000 33 H 2.469846 3.056063 0.000000 34 H 2.454307 3.065057 2.683838 0.000000 35 H 2.683599 2.475632 3.816585 1.770161 0.000000 36 H 6.688128 7.186881 5.029485 4.673729 6.098552 37 H 8.137829 7.802188 7.156920 5.916581 6.226748 38 H 2.603317 2.477582 1.759852 3.843115 4.311309 39 O 5.731154 4.118855 5.476856 5.809749 5.086310 40 O 6.230403 4.658832 6.568694 5.839935 4.602572 41 C 6.017755 4.271515 6.280432 6.433591 5.396501 42 C 5.807582 4.104810 6.464711 5.980772 4.637827 43 H 7.107542 5.360437 7.292661 7.488685 6.437200 44 H 5.649891 3.923252 6.058397 6.479907 5.500388 45 H 6.605106 4.922223 7.471729 6.875480 5.400108 46 H 4.844172 3.183185 5.792888 5.178040 3.752361 36 37 38 39 40 36 H 0.000000 37 H 4.284056 0.000000 38 H 6.622923 8.208914 0.000000 39 O 8.108026 7.117432 4.674368 0.000000 40 O 8.465414 6.537488 6.146674 2.420621 0.000000 41 C 9.284427 8.171094 5.275683 1.412756 2.321657 42 C 9.159797 7.724780 5.730032 2.341994 1.397268 43 H 10.118593 8.725877 6.247839 2.059665 2.769480 44 H 9.605314 8.924597 4.817419 2.059445 3.265327 45 H 10.177947 8.534084 6.678142 3.282947 2.055580 46 H 8.773309 7.724298 5.104844 2.794012 2.064279 41 42 43 44 45 41 C 0.000000 42 C 1.526195 0.000000 43 H 1.095793 2.167770 0.000000 44 H 1.092972 2.192285 1.776432 0.000000 45 H 2.186808 1.093216 2.413955 2.716033 0.000000 46 H 2.166807 1.100792 3.053756 2.411790 1.775118 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2816151 0.2011713 0.1296794 Leave Link 202 at Wed Mar 14 05:01:07 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2349.1586728129 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036644107 Hartrees. Nuclear repulsion after empirical dispersion term = 2349.1550084023 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3725 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 = 272 GePol: Fraction of low-weight points (<1% of avg) = 7.30% GePol: Cavity surface area = 397.599 Ang**2 GePol: Cavity volume = 504.454 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083832442 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2349.1466251581 Hartrees. Leave Link 301 at Wed Mar 14 05:01:08 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= 61075 NPrTT= 188181 LenC2= 52486 LenP2D= 112189. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.70D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 05:01:11 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 05:01:11 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000027 0.000064 0.000099 Rot= 1.000000 0.000033 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= -1555.75287206966 Leave Link 401 at Wed Mar 14 05:01:21 2018, MaxMem= 3087007744 cpu: 118.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 7.14D-15 for 2344 387. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2580. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-11 for 2213 2164. E= -1556.37527742739 DIIS: error= 3.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37527742739 IErMin= 1 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-05 BMatP= 8.22D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=2.71D-03 OVMax= 1.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.52D-05 CP: 1.00D+00 E= -1556.37538070764 Delta-E= -0.000103280250 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37538070764 IErMin= 2 ErrMin= 5.37D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 8.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-01 0.107D+01 Coeff: -0.698D-01 0.107D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=1.82D-04 DE=-1.03D-04 OVMax= 6.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.08D+00 E= -1556.37538591949 Delta-E= -0.000005211853 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37538591949 IErMin= 3 ErrMin= 4.95D-05 ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-01 0.457D+00 0.598D+00 Coeff: -0.549D-01 0.457D+00 0.598D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=8.82D-05 DE=-5.21D-06 OVMax= 3.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.08D+00 9.09D-01 E= -1556.37538745959 Delta-E= -0.000001540093 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37538745959 IErMin= 4 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02-0.752D-01 0.172D+00 0.905D+00 Coeff: -0.175D-02-0.752D-01 0.172D+00 0.905D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=2.72D-05 DE=-1.54D-06 OVMax= 1.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.77D-07 CP: 1.00D+00 1.08D+00 1.05D+00 1.02D+00 E= -1556.37538763290 Delta-E= -0.000000173310 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37538763290 IErMin= 5 ErrMin= 4.91D-06 ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.644D-01 0.455D-01 0.429D+00 0.587D+00 Coeff: 0.254D-02-0.644D-01 0.455D-01 0.429D+00 0.587D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=9.80D-06 DE=-1.73D-07 OVMax= 4.57D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.08D+00 1.07D+00 1.07D+00 8.81D-01 E= -1556.37538765283 Delta-E= -0.000000019937 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37538765283 IErMin= 6 ErrMin= 8.35D-07 ErrMax= 8.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.134D-01-0.686D-02 0.355D-01 0.209D+00 0.775D+00 Coeff: 0.112D-02-0.134D-01-0.686D-02 0.355D-01 0.209D+00 0.775D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=3.03D-06 DE=-1.99D-08 OVMax= 9.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.08D+00 1.07D+00 1.08D+00 9.62D-01 CP: 1.01D+00 E= -1556.37538765405 Delta-E= -0.000000001217 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37538765405 IErMin= 7 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03 0.192D-02-0.744D-02-0.316D-01 0.161D-01 0.277D+00 Coeff-Com: 0.744D+00 Coeff: 0.146D-03 0.192D-02-0.744D-02-0.316D-01 0.161D-01 0.277D+00 Coeff: 0.744D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=1.13D-06 DE=-1.22D-09 OVMax= 3.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.08D+00 1.07D+00 1.09D+00 9.81D-01 CP: 1.06D+00 1.00D+00 E= -1556.37538765409 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37538765409 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-04 0.246D-02-0.263D-02-0.184D-01-0.171D-01 0.352D-01 Coeff-Com: 0.344D+00 0.656D+00 Coeff: -0.600D-04 0.246D-02-0.263D-02-0.184D-01-0.171D-01 0.352D-01 Coeff: 0.344D+00 0.656D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=4.41D-07 DE=-4.32D-11 OVMax= 1.66D-06 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37538765 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0037 KE= 1.550698355528D+03 PE=-8.356462394639D+03 EE= 2.900242026299D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 05:21:25 2018, MaxMem= 3087007744 cpu: 14379.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 05:21:25 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52028034D+02 Leave Link 801 at Wed Mar 14 05:21:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 46. Will process 47 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 52486 LenP2D= 112189. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 6 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Wed Mar 14 05:21:34 2018, MaxMem= 3087007744 cpu: 89.0 (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 14 05:21:35 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 46. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007272. G2DrvN: will do 47 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= 7.4257, EpsInf= 1.9740) 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 = 293 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 14 06:44:22 2018, MaxMem= 3087007744 cpu: 59438.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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= 3087006417 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= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 7.09D-14 1.00D-09 XBig12= 1.04D-01 1.14D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.09D-14 1.00D-09 XBig12= 2.64D-02 3.44D-02. 135 vectors produced by pass 2 Test12= 7.09D-14 1.00D-09 XBig12= 5.90D-04 3.18D-03. 135 vectors produced by pass 3 Test12= 7.09D-14 1.00D-09 XBig12= 7.40D-06 1.98D-04. 135 vectors produced by pass 4 Test12= 7.09D-14 1.00D-09 XBig12= 5.98D-08 1.74D-05. 135 vectors produced by pass 5 Test12= 7.09D-14 1.00D-09 XBig12= 3.27D-10 1.21D-06. 116 vectors produced by pass 6 Test12= 7.09D-14 1.00D-09 XBig12= 1.52D-12 7.02D-08. 25 vectors produced by pass 7 Test12= 7.09D-14 1.00D-09 XBig12= 7.01D-15 5.82D-09. 24 vectors produced by pass 8 Test12= 7.09D-14 1.00D-09 XBig12= 9.30D-15 8.15D-09. 23 vectors produced by pass 9 Test12= 7.09D-14 1.00D-09 XBig12= 2.94D-14 1.45D-08. 14 vectors produced by pass 10 Test12= 7.09D-14 1.00D-09 XBig12= 1.51D-14 8.44D-09. 5 vectors produced by pass 11 Test12= 7.09D-14 1.00D-09 XBig12= 5.78D-15 4.42D-09. 5 vectors produced by pass 12 Test12= 7.09D-14 1.00D-09 XBig12= 9.88D-15 5.78D-09. 5 vectors produced by pass 13 Test12= 7.09D-14 1.00D-09 XBig12= 9.49D-15 5.28D-09. 3 vectors produced by pass 14 Test12= 7.09D-14 1.00D-09 XBig12= 4.95D-15 4.19D-09. 3 vectors produced by pass 15 Test12= 7.09D-14 1.00D-09 XBig12= 7.06D-15 4.50D-09. 2 vectors produced by pass 16 Test12= 7.09D-14 1.00D-09 XBig12= 4.09D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 1035 with 141 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 14 14:07:17 2018, MaxMem= 3087007744 cpu: 318532.8 (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= 61075 NPrTT= 188181 LenC2= 52486 LenP2D= 112189. 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 = 293 Leave Link 701 at Wed Mar 14 14:10:11 2018, MaxMem= 3087007744 cpu: 2074.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 14:10:11 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 Wed Mar 14 15:19:17 2018, MaxMem= 3087007744 cpu: 49721.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.10838068D+00 1.48984043D+00 7.02094924D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000012833 -0.000032547 0.000082204 2 6 -0.000098363 0.000012891 -0.000026772 3 6 0.000192606 -0.000098789 0.000007779 4 6 0.000161587 -0.000160861 -0.000243583 5 6 -0.000132854 -0.000008791 -0.000043012 6 6 0.000552418 -0.000409581 -0.000340671 7 6 0.000066162 -0.000265161 -0.000242076 8 8 -0.000013000 -0.000119804 0.000000626 9 14 0.000189481 -0.000085280 -0.000088169 10 1 0.000015234 -0.000009995 0.000001972 11 6 -0.000001890 0.000054464 0.000087085 12 6 0.000060992 -0.000055679 0.000063412 13 6 -0.000151954 0.000323917 -0.000024804 14 6 -0.000708627 0.000676692 0.000203501 15 6 -0.000710616 0.000278021 0.000552551 16 6 0.001017675 -0.000318090 -0.000169725 17 6 0.000517399 -0.000194821 0.000182813 18 6 0.000805548 -0.000533836 0.000213000 19 1 -0.000069638 0.000008312 -0.000051280 20 1 0.000577832 0.000075623 -0.000478323 21 1 -0.000198055 -0.000081966 0.000169314 22 1 0.000058812 -0.000056081 0.000015068 23 1 -0.000651436 0.000471078 0.000068004 24 1 -0.000000494 0.000004676 0.000005813 25 1 -0.000005095 -0.000000003 0.000009489 26 6 0.000013379 0.000036719 0.000123444 27 6 0.000051044 -0.000015917 0.000140413 28 1 -0.000020197 0.000115255 0.000004403 29 1 -0.000536016 0.000245181 0.000084088 30 1 -0.000042091 -0.000017137 0.000013514 31 1 0.000029516 -0.000007322 0.000019530 32 1 -0.000003308 -0.000000179 -0.000002571 33 1 0.000004236 0.000004276 0.000008653 34 1 0.000004733 0.000002370 0.000007130 35 1 -0.000001093 0.000000185 0.000006821 36 1 -0.000123405 -0.000033249 0.000023194 37 1 -0.000815709 0.000379182 0.000112488 38 1 0.000007202 -0.000016552 -0.000011029 39 8 0.000007643 0.000033390 -0.000107592 40 8 0.000037497 -0.000127981 -0.000111438 41 6 -0.000050200 -0.000006039 -0.000157256 42 6 -0.000041940 -0.000076725 -0.000144675 43 1 0.000011741 0.000003662 0.000013824 44 1 0.000007877 -0.000010060 0.000008748 45 1 0.000001323 0.000008336 0.000007486 46 1 -0.000003123 0.000008215 0.000006610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017675 RMS 0.000243258 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 15:19:18 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 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002503297 Current lowest Hessian eigenvalue = 0.0000043380 Pt 80 Step number 1 out of a maximum of 500 Point Number: 80 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.760470 -0.064225 0.360514 2 6 1.644181 1.720166 0.378329 3 6 2.759350 2.489803 0.046732 4 6 0.449863 2.332269 0.745339 5 6 2.678086 3.871470 0.089487 6 6 0.376497 3.718124 0.788045 7 6 1.486906 4.483977 0.463755 8 8 0.416495 -0.691915 0.762920 9 14 -0.902465 -1.177651 -0.380758 10 1 -0.264262 -0.229194 -1.408916 11 6 3.066087 -0.648381 1.467482 12 6 2.478405 -0.703167 -1.179158 13 6 -2.527957 -0.172997 -0.391125 14 6 -3.685718 -0.565867 0.292956 15 6 -2.608796 0.992050 -1.158433 16 6 -4.864254 0.166149 0.207848 17 6 -3.780664 1.736371 -1.247230 18 6 -4.915167 1.320306 -0.565023 19 1 -3.651669 -1.463355 0.896102 20 1 -1.731697 1.322439 -1.703591 21 1 -5.746656 -0.164471 0.742149 22 1 -3.810359 2.635096 -1.851806 23 1 -5.833531 1.888107 -0.637281 24 1 1.824190 -1.517910 -1.500736 25 1 2.482468 0.050869 -1.963988 26 6 3.762455 -1.747620 0.652388 27 6 3.870968 -1.219113 -0.780792 28 1 1.426257 5.563965 0.499474 29 1 3.691165 2.015220 -0.245026 30 1 -0.414647 1.728641 0.993418 31 1 4.735858 -1.991434 1.074976 32 1 3.156438 -2.657129 0.665810 33 1 4.598115 -0.403927 -0.812082 34 1 3.752243 0.177624 1.667693 35 1 2.640624 -0.980899 2.413078 36 1 3.541677 4.470898 -0.167300 37 1 -0.549084 4.196752 1.075139 38 1 4.209361 -1.987308 -1.474542 39 8 -0.435388 -2.496117 -1.343625 40 8 -1.483404 -2.268847 0.826494 41 6 -0.710123 -3.760283 -0.775924 42 6 -0.857570 -3.513829 0.723005 43 1 -1.642405 -4.158166 -1.192220 44 1 0.099206 -4.456705 -1.009529 45 1 -1.455661 -4.287955 1.210999 46 1 0.133132 -3.496306 1.202531 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 21.36904 # 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. 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 14 15:19:20 2018, MaxMem= 3087007744 cpu: 25.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.760542 -0.065670 0.362127 2 6 0 1.640655 1.718421 0.376903 3 6 0 2.755008 2.489790 0.047202 4 6 0 0.443898 2.328785 0.737928 5 6 0 2.671080 3.871229 0.086886 6 6 0 0.367216 3.714637 0.776587 7 6 0 1.477449 4.482042 0.455218 8 8 0 0.417326 -0.695873 0.763325 9 14 0 -0.900971 -1.178596 -0.381850 10 1 0 -0.261542 -0.229440 -1.408657 11 6 0 3.065682 -0.646273 1.471502 12 6 0 2.481357 -0.705416 -1.175817 13 6 0 -2.524526 -0.169924 -0.388079 14 6 0 -3.682134 -0.561282 0.297444 15 6 0 -2.603885 0.995579 -1.154450 16 6 0 -4.858856 0.171543 0.213750 17 6 0 -3.774136 1.741736 -1.240609 18 6 0 -4.908401 1.326905 -0.557207 19 1 0 -3.649276 -1.460027 0.898721 20 1 0 -1.726717 1.322523 -1.703707 21 1 0 -5.741537 -0.158174 0.748987 22 1 0 -3.803115 2.640741 -1.844674 23 1 0 -5.826367 1.897991 -0.626055 24 1 0 1.827981 -1.520647 -1.497871 25 1 0 2.486076 0.048108 -1.961139 26 6 0 3.763752 -1.746373 0.658981 27 6 0 3.873675 -1.220094 -0.774913 28 1 0 1.414355 5.562158 0.488252 29 1 0 3.687460 2.016805 -0.241961 30 1 0 -0.420476 1.724135 0.984270 31 1 0 4.736819 -1.988988 1.083145 32 1 0 3.158217 -2.656206 0.673027 33 1 0 4.600396 -0.404546 -0.806635 34 1 0 3.750929 0.180706 1.670836 35 1 0 2.639697 -0.977558 2.417293 36 1 0 3.534050 4.471906 -0.168368 37 1 0 -0.562375 4.192448 1.056929 38 1 0 4.213275 -1.989202 -1.467118 39 8 0 -0.435319 -2.495621 -1.347574 40 8 0 -1.483579 -2.272014 0.822528 41 6 0 -0.710963 -3.760789 -0.782488 42 6 0 -0.858652 -3.517198 0.716868 43 1 0 -1.643353 -4.157342 -1.199698 44 1 0 0.098078 -4.457248 -1.017042 45 1 0 -1.457364 -4.291736 1.203429 46 1 0 0.131912 -3.501137 1.196776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788176 0.000000 3 C 2.760166 1.394810 0.000000 4 C 2.758295 1.391082 2.417489 0.000000 5 C 4.050187 2.404260 1.384555 2.786275 0.000000 6 C 4.050167 2.401306 2.780971 1.388510 2.409979 7 C 4.557466 2.769543 2.401604 2.405134 1.390509 8 O 1.536992 2.733985 4.015723 3.024882 5.137645 9 Si 2.979220 3.927884 5.196857 3.919732 6.203224 10 H 2.692828 3.255878 4.314315 3.413208 5.258556 11 C 1.808647 2.969954 3.458329 4.032723 4.741381 12 C 1.814972 2.998784 3.432201 4.125534 4.751431 13 C 4.351492 4.636785 5.927649 4.040170 6.599305 14 C 5.465577 5.790979 7.128005 5.056744 7.749505 15 C 4.740725 4.569864 5.691605 3.827207 6.134781 16 C 6.625309 6.683045 7.960712 5.748709 8.390692 17 C 6.038885 5.651269 6.696847 4.695854 6.916487 18 C 6.874535 6.626913 7.774667 5.597164 8.021033 19 H 5.612334 6.193400 7.572383 5.579877 8.308326 20 H 4.284358 3.978048 4.951167 3.418438 5.389133 21 H 7.512616 7.626062 8.927233 6.666686 9.351289 22 H 6.568782 5.951529 6.827221 4.980388 6.867330 23 H 7.898965 7.536218 8.628064 6.431349 8.752632 24 H 2.362435 3.747190 4.396616 4.661825 5.682833 25 H 2.436578 2.995184 3.172943 4.081292 4.341070 26 C 2.631679 4.073317 4.397376 5.256860 5.751407 27 C 2.662872 3.866255 3.961127 5.162034 5.301933 28 H 5.639876 3.852003 3.381024 3.385089 2.144690 29 H 2.900800 2.159036 1.084803 3.402677 2.140107 30 H 2.889170 2.148764 3.398238 1.083249 3.869500 31 H 3.616248 4.881588 5.006017 6.098485 6.293008 32 H 2.959904 4.639833 5.199568 5.676432 6.571779 33 H 3.089598 3.829860 3.537185 5.208959 4.775238 34 H 2.394799 2.914119 2.993311 4.052285 4.158717 35 H 2.414158 3.525561 4.201562 4.309722 5.379825 36 H 4.900648 3.385845 2.140599 3.868252 1.081981 37 H 4.900027 3.381802 3.863111 2.141865 3.391077 38 H 3.614141 4.874962 4.947836 6.141290 6.256033 39 O 3.694529 5.004162 6.080946 5.328906 7.228013 40 O 3.950221 5.087534 6.421957 4.988956 7.452637 41 C 4.590467 6.074211 7.195212 6.381872 8.392957 42 C 4.347305 5.811525 7.042080 5.989374 8.212475 43 H 5.546854 6.913392 8.067510 7.083845 9.204760 44 H 4.894063 6.516250 7.513536 7.017817 8.786496 45 H 5.377949 6.811964 8.066600 6.903824 9.215461 46 H 3.892493 5.494750 6.640282 5.856267 7.875977 6 7 8 9 10 6 C 0.000000 7 C 1.387374 0.000000 8 O 4.410814 5.294299 0.000000 9 Si 5.185942 6.196805 1.811726 0.000000 10 H 4.552622 5.356882 2.322914 1.537563 0.000000 11 C 5.175148 5.463967 2.741854 4.410512 4.420349 12 C 5.274309 5.529722 2.832063 3.506340 2.793611 13 C 4.980806 6.194170 3.202631 1.911384 2.483187 14 C 5.908493 7.216738 4.128043 2.928718 3.836841 15 C 4.466500 5.603904 3.958104 2.867729 2.655535 16 C 6.338938 7.667299 5.375178 4.224035 4.891655 17 C 5.011208 6.161514 5.246527 4.185796 4.031388 18 C 5.942424 7.194371 5.847974 4.729459 4.973979 19 H 6.551662 7.860547 4.139990 3.045037 4.279612 20 H 4.032198 4.991012 3.841496 2.946992 2.154618 21 H 7.233000 8.586715 6.182307 5.074558 5.889894 22 H 5.041420 6.046838 5.978860 5.014941 4.579387 23 H 6.605155 7.822545 6.902334 5.812448 6.008802 24 H 5.891959 6.322160 2.789840 2.968111 2.457902 25 H 5.042633 5.149358 3.500848 3.933325 2.816323 26 C 6.432178 6.637911 3.508989 4.813038 4.772757 27 C 6.249317 6.306304 3.819336 4.790977 4.299191 28 H 2.143122 1.082461 6.342924 7.180221 6.320562 29 H 3.865759 3.383431 4.366119 5.593197 4.690567 30 H 2.150741 3.389405 2.570442 3.243918 3.093189 31 H 7.191575 7.272690 4.520227 5.881124 5.855656 32 H 6.956152 7.336689 3.370985 4.446695 4.681597 33 H 6.115070 5.934966 4.477468 5.571771 4.902197 34 H 4.973717 5.014771 3.564390 5.263211 5.074586 35 H 5.465599 5.916738 2.784581 4.517958 4.859502 36 H 3.390462 2.149085 6.106387 7.186317 6.168265 37 H 1.082144 2.146347 4.994167 5.570713 5.071756 38 H 7.236032 7.284032 4.588769 5.290595 4.808760 39 O 6.612369 7.456308 2.902067 1.698237 2.273655 40 O 6.266382 7.383758 2.470054 1.727866 3.262464 41 C 7.712015 8.617734 3.613348 2.619988 3.614484 42 C 7.335240 8.337486 3.096797 2.584189 3.960272 43 H 8.361588 9.333656 4.481253 3.176939 4.169111 44 H 8.370737 9.164121 4.173675 3.485846 4.261109 45 H 8.222730 9.281817 4.079018 3.537559 4.975463 46 H 7.231826 8.129669 2.852866 2.992173 4.200844 11 12 13 14 15 11 C 0.000000 12 C 2.711684 0.000000 13 C 5.910615 5.095698 0.000000 14 C 6.849720 6.338761 1.401128 0.000000 15 C 6.460286 5.362231 1.397147 2.386301 0.000000 16 C 8.065300 7.521880 2.434727 1.388781 2.763313 17 C 7.735712 6.717435 2.437781 2.770913 1.390561 18 C 8.461388 7.689052 2.819922 2.408196 2.403595 19 H 6.788294 6.515965 2.141328 1.081830 3.367247 20 H 6.076611 4.700967 2.143542 3.372978 1.085357 21 H 8.850276 8.462879 3.412070 2.146515 3.846957 22 H 8.305531 7.151134 3.414132 3.854381 2.149679 23 H 9.483752 8.723430 3.903211 3.390960 3.387910 24 H 3.333708 1.093261 4.690459 5.874088 5.107913 25 H 3.549808 1.088371 5.256252 6.596921 5.239862 26 C 1.535484 2.468727 6.566884 7.548269 7.166145 27 C 2.455301 1.537585 6.495342 7.659910 6.856532 28 H 6.499099 6.571918 7.009957 7.969136 6.300664 29 H 3.227158 3.120458 6.587253 7.826136 6.438677 30 H 4.243763 4.357674 3.146081 4.041445 3.142004 31 H 2.178625 3.440578 7.628933 8.575223 8.234101 32 H 2.164707 2.771632 6.292941 7.163810 7.062367 33 H 2.757479 2.171899 7.141061 8.357264 7.347312 34 H 1.092333 3.240441 6.613880 7.595208 7.002137 35 H 1.088913 3.606878 5.932249 6.680763 6.644228 36 H 5.394840 5.378455 7.635522 8.810407 7.122601 37 H 6.062004 6.183731 4.996836 5.736520 4.390664 38 H 3.428690 2.175432 7.062015 8.215237 7.448513 39 O 4.860482 3.426562 3.270212 4.121840 4.114421 40 O 4.874421 4.708325 2.639683 2.834778 3.980037 41 C 5.389223 4.436318 4.042139 4.497884 5.132695 42 C 4.920577 4.758574 3.898755 4.109186 5.187758 43 H 6.452746 5.378624 4.163496 4.396557 5.241877 44 H 5.433512 4.447636 5.065056 5.585376 6.087102 45 H 5.815428 5.834040 4.545445 4.436970 5.901678 46 H 4.102771 4.354898 4.545922 4.898825 5.764833 16 17 18 19 20 16 C 0.000000 17 C 2.399434 0.000000 18 C 1.389853 1.387688 0.000000 19 H 2.143429 3.852740 3.387050 0.000000 20 H 3.848596 2.140589 3.381950 4.267487 0.000000 21 H 1.083660 3.382133 2.146094 2.468764 4.932236 22 H 3.383583 1.083487 2.146018 4.936211 2.463533 23 H 2.149877 2.147963 1.083301 4.282633 4.277806 24 H 7.106824 6.487915 7.373753 5.978936 4.556519 25 H 7.661163 6.525166 7.634437 6.935115 4.408859 26 C 8.844546 8.520276 9.280645 7.422429 6.719053 27 C 8.897820 8.214518 9.146554 7.710604 6.220285 28 H 8.275703 6.671208 7.681640 8.667175 5.713626 29 H 8.755124 7.533152 8.629262 8.198611 5.650845 30 H 4.764815 4.024603 4.761871 4.535566 3.015424 31 H 9.874246 9.578856 10.330352 8.404785 7.778814 32 H 8.513551 8.429793 9.080141 6.915471 6.733627 33 H 9.531554 8.656076 9.668369 8.489958 6.619658 34 H 8.732215 8.218268 9.014541 7.619134 6.534210 35 H 7.899642 7.868421 8.433978 6.487683 6.429509 36 H 9.438220 7.874840 9.017605 9.376923 6.320724 37 H 5.944609 4.647588 5.450203 6.442395 4.148888 38 H 9.476165 8.818726 9.748306 8.227814 6.804925 39 O 5.396219 5.395770 5.936737 4.055591 4.046327 40 O 4.211185 5.060966 5.156093 2.314168 4.400191 41 C 5.801788 6.314324 6.599536 4.093124 5.265023 42 C 5.464574 6.323619 6.441201 3.471687 5.480476 43 H 5.574634 6.272243 6.414850 3.962651 5.503626 44 H 6.892877 7.312416 7.663726 5.166832 6.099765 45 H 5.698287 6.909670 6.824853 3.593870 6.328024 46 H 6.273968 6.977519 7.196610 4.307244 5.927478 21 22 23 24 25 21 H 0.000000 22 H 4.280010 0.000000 23 H 2.475026 2.475936 0.000000 24 H 8.012635 7.010468 8.428297 0.000000 25 H 8.664927 6.803619 8.619816 1.763150 0.000000 26 C 9.637479 9.097941 10.339395 2.906918 3.423105 27 C 9.792969 8.659303 10.189967 2.190402 2.222813 28 H 9.164986 6.418661 8.191206 7.367625 6.128038 29 H 9.727205 7.685486 9.522319 4.189097 2.876572 30 H 5.649083 4.503924 5.643317 4.663174 4.464588 31 H 10.642344 10.145787 11.384677 3.916928 4.299217 32 H 9.244001 9.102560 10.156332 2.787798 3.834569 33 H 10.461178 8.998350 10.679498 3.067535 2.451148 34 H 9.543142 8.687586 9.997468 4.078362 3.848204 35 H 8.584854 8.530315 9.444839 4.035138 4.499584 36 H 10.407483 7.745782 9.718637 6.370945 4.886949 37 H 6.771001 4.618385 5.983859 6.699273 5.964675 38 H 10.361567 9.265065 10.798707 2.431073 2.716230 39 O 6.165645 6.162092 6.991982 2.468945 3.921934 40 O 4.754360 6.052221 6.192507 4.112814 5.374936 41 C 6.374240 7.188132 7.629786 3.460672 5.110575 42 C 5.926773 7.290513 7.470335 4.013637 5.574077 43 H 6.048622 7.162018 7.381987 4.369352 5.942878 44 H 7.463378 8.141605 8.697182 3.442003 5.185758 45 H 5.970510 7.927970 7.794095 5.076362 6.663292 46 H 6.772984 7.903006 8.244658 3.749682 5.302043 26 27 28 29 30 26 C 0.000000 27 C 1.531373 0.000000 28 H 7.678766 7.324123 0.000000 29 H 3.870275 3.285761 4.274313 0.000000 30 H 5.445916 5.495720 4.282880 4.297027 0.000000 31 H 1.088870 2.188286 8.271184 4.347808 6.355687 32 H 1.093008 2.161210 8.403375 4.791068 5.664919 33 H 2.156039 1.092817 6.886883 2.648632 5.740016 34 H 2.176614 2.821168 5.984824 2.652183 4.500463 35 H 2.224013 3.430991 6.927521 4.139522 4.326356 36 H 6.277282 5.734292 2.472429 2.460991 4.951474 37 H 7.358216 7.233933 2.471227 4.947893 2.473456 38 H 2.186626 1.089038 8.287368 4.222035 6.424159 39 O 4.713791 4.530158 8.468728 6.211415 4.821209 40 O 5.276128 5.688455 8.359667 6.801967 4.138304 41 C 5.114565 5.241573 9.646197 7.281407 5.769767 42 C 4.950332 5.467816 9.362347 7.225764 5.266410 43 H 6.205179 6.264621 10.327994 8.213095 6.391942 44 H 4.857474 4.979249 10.216995 7.442968 6.517948 45 H 5.833982 6.462878 10.288706 8.267772 6.108508 46 H 4.069236 4.805362 9.180958 6.720087 5.258684 31 32 33 34 35 31 H 0.000000 32 H 1.762204 0.000000 33 H 2.469886 3.056020 0.000000 34 H 2.454574 3.065127 2.683650 0.000000 35 H 2.683442 2.475719 3.816595 1.770201 0.000000 36 H 6.690000 7.187433 5.032323 4.673768 6.097718 37 H 8.142009 7.803477 7.159570 5.922462 6.231599 38 H 2.603447 2.477551 1.759896 3.843048 4.311405 39 O 5.737254 4.125786 5.479383 5.813622 5.092589 40 O 6.232285 4.660067 6.569351 5.842563 4.606550 41 C 6.024798 4.278922 6.282952 6.439151 5.404803 42 C 5.811960 4.108340 6.466132 5.986049 4.645391 43 H 7.114755 5.368015 7.295368 7.493792 6.445012 44 H 5.658711 3.932497 6.061314 6.486804 5.510238 45 H 6.609465 4.925431 7.473089 6.880954 5.407694 46 H 4.848162 3.185395 5.793952 5.184398 3.761263 36 37 38 39 40 36 H 0.000000 37 H 4.284874 0.000000 38 H 6.625256 8.209168 0.000000 39 O 8.105113 7.108308 4.677625 0.000000 40 O 8.463979 6.533975 6.146267 2.420370 0.000000 41 C 9.283025 8.164528 5.277817 1.412782 2.321522 42 C 9.159981 7.722827 5.729660 2.341955 1.397204 43 H 10.115981 8.716644 6.250795 2.059741 2.769366 44 H 9.604995 8.919349 4.819612 2.059549 3.265104 45 H 10.178284 8.532517 6.677547 3.283020 2.055492 46 H 8.775396 7.726114 5.102920 2.794016 2.064125 41 42 43 44 45 41 C 0.000000 42 C 1.526178 0.000000 43 H 1.095751 2.167664 0.000000 44 H 1.092985 2.192139 1.776483 0.000000 45 H 2.186981 1.093210 2.414058 2.716117 0.000000 46 H 2.166874 1.100811 3.053729 2.411697 1.775075 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2814605 0.2016364 0.1298057 Leave Link 202 at Wed Mar 14 15:19:21 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2349.6922196980 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036667486 Hartrees. Nuclear repulsion after empirical dispersion term = 2349.6885529494 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3724 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 281 GePol: Fraction of low-weight points (<1% of avg) = 7.55% GePol: Cavity surface area = 397.461 Ang**2 GePol: Cavity volume = 504.350 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083836808 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2349.6801692686 Hartrees. Leave Link 301 at Wed Mar 14 15:19:21 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= 61075 NPrTT= 188181 LenC2= 52493 LenP2D= 112215. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.69D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 15:19:24 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 15:19:25 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000019 0.000061 0.000011 Rot= 1.000000 0.000064 0.000009 -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= -1555.75299356581 Leave Link 401 at Wed Mar 14 15:19:35 2018, MaxMem= 3087007744 cpu: 119.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1950. Iteration 1 A*A^-1 deviation from orthogonality is 7.37D-15 for 3084 1032. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-09 for 2213 2166. Iteration 2 A*A^-1 deviation from unit magnitude is 1.14D-14 for 2078. Iteration 2 A*A^-1 deviation from orthogonality is 1.37D-14 for 2078 34. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 2661. Iteration 2 A^-1*A deviation from orthogonality is 1.07D-15 for 2348 1115. E= -1556.37537486209 DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37537486209 IErMin= 1 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 5.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=1.26D-03 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.09D-05 CP: 1.00D+00 E= -1556.37544591147 Delta-E= -0.000071049377 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37544591147 IErMin= 2 ErrMin= 5.76D-05 ErrMax= 5.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 5.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-01 0.109D+01 Coeff: -0.903D-01 0.109D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.30D-04 DE=-7.10D-05 OVMax= 4.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.08D+00 E= -1556.37544973417 Delta-E= -0.000003822698 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37544973417 IErMin= 3 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-07 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.346D+00 0.699D+00 Coeff: -0.448D-01 0.346D+00 0.699D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=6.90D-05 DE=-3.82D-06 OVMax= 2.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.89D-07 CP: 1.00D+00 1.09D+00 1.01D+00 E= -1556.37545016561 Delta-E= -0.000000431442 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37545016561 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 4.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.100D+00 0.316D+00 0.783D+00 Coeff: 0.123D-02-0.100D+00 0.316D+00 0.783D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=4.28D-05 DE=-4.31D-07 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.09D+00 1.15D+00 8.51D-01 E= -1556.37545030115 Delta-E= -0.000000135545 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37545030115 IErMin= 5 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.547D-01 0.850D-01 0.290D+00 0.677D+00 Coeff: 0.255D-02-0.547D-01 0.850D-01 0.290D+00 0.677D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=9.84D-08 MaxDP=5.16D-06 DE=-1.36D-07 OVMax= 2.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.03D-08 CP: 1.00D+00 1.09D+00 1.16D+00 9.03D-01 9.28D-01 E= -1556.37545030592 Delta-E= -0.000000004771 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37545030592 IErMin= 6 ErrMin= 7.36D-07 ErrMax= 7.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-10 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.862D-03-0.904D-02-0.768D-02 0.142D-01 0.275D+00 0.726D+00 Coeff: 0.862D-03-0.904D-02-0.768D-02 0.142D-01 0.275D+00 0.726D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=2.34D-06 DE=-4.77D-09 OVMax= 6.55D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 1.09D+00 1.17D+00 9.06D-01 9.96D-01 CP: 9.70D-01 E= -1556.37545030677 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37545030677 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 6.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-04 0.349D-02-0.117D-01-0.276D-01 0.820D-02 0.205D+00 Coeff-Com: 0.823D+00 Coeff: -0.234D-04 0.349D-02-0.117D-01-0.276D-01 0.820D-02 0.205D+00 Coeff: 0.823D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=5.13D-07 DE=-8.48D-10 OVMax= 2.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.69D-09 CP: 1.00D+00 1.09D+00 1.17D+00 9.08D-01 1.01D+00 CP: 1.03D+00 1.01D+00 E= -1556.37545030696 Delta-E= -0.000000000185 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37545030696 IErMin= 8 ErrMin= 5.34D-08 ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 3.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-04 0.219D-02-0.492D-02-0.135D-01-0.131D-01 0.494D-01 Coeff-Com: 0.376D+00 0.604D+00 Coeff: -0.637D-04 0.219D-02-0.492D-02-0.135D-01-0.131D-01 0.494D-01 Coeff: 0.376D+00 0.604D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=1.97D-07 DE=-1.85D-10 OVMax= 6.69D-07 Error on total polarization charges = 0.01679 SCF Done: E(RM062X) = -1556.37545031 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0037 KE= 1.550700319323D+03 PE=-8.357530870053D+03 EE= 2.900774931154D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 15:39:40 2018, MaxMem= 3087007744 cpu: 14391.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 15:39:40 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52797515D+02 Leave Link 801 at Wed Mar 14 15:39:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 15:39:40 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 Wed Mar 14 15:39:41 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 15:39:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 15:39:41 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= 61075 NPrTT= 188181 LenC2= 52493 LenP2D= 112215. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Wed Mar 14 15:40:07 2018, MaxMem= 3087007744 cpu: 316.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 15:40:08 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 Mar 14 15:46:01 2018, MaxMem= 3087007744 cpu: 4242.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.10477701D+00 1.48874354D+00 7.01670669D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000006439 -0.000069092 0.000071333 2 6 -0.000071122 -0.000023892 -0.000025499 3 6 -0.000076888 0.000002419 0.000013976 4 6 -0.000105389 -0.000062857 -0.000136363 5 6 -0.000138008 -0.000000005 -0.000049472 6 6 -0.000176062 -0.000065206 -0.000207359 7 6 -0.000173913 -0.000037713 -0.000164817 8 8 0.000024374 -0.000094253 0.000013432 9 14 0.000064130 -0.000044603 -0.000039749 10 1 0.000004246 -0.000000621 0.000000929 11 6 -0.000009478 0.000038719 0.000069059 12 6 0.000055915 -0.000045194 0.000060686 13 6 0.000062274 0.000039800 0.000044137 14 6 0.000073086 0.000066984 0.000069349 15 6 0.000085286 0.000057854 0.000064992 16 6 0.000092857 0.000120449 0.000119160 17 6 0.000113508 0.000103949 0.000120040 18 6 0.000117051 0.000133699 0.000145792 19 1 0.000004306 0.000005912 0.000003679 20 1 0.000003026 0.000004370 0.000008875 21 1 0.000008650 0.000011355 0.000011550 22 1 0.000011107 0.000009856 0.000011775 23 1 0.000013293 0.000010658 0.000013550 24 1 0.000006440 -0.000004576 0.000004679 25 1 0.000006037 -0.000004596 0.000004458 26 6 0.000024530 0.000024280 0.000122244 27 6 0.000052357 -0.000021628 0.000107676 28 1 -0.000016990 -0.000007107 -0.000018712 29 1 -0.000002624 0.000003768 0.000009632 30 1 -0.000006251 -0.000006359 -0.000014620 31 1 0.000000848 0.000004671 0.000012294 32 1 0.000002659 0.000001671 0.000011724 33 1 0.000002698 -0.000001146 0.000008314 34 1 -0.000002249 0.000004609 0.000004287 35 1 -0.000001172 0.000005282 0.000006143 36 1 -0.000012847 0.000001440 -0.000000970 37 1 -0.000003114 -0.000014115 -0.000022957 38 1 0.000005733 -0.000002452 0.000012449 39 8 0.000004888 0.000013761 -0.000091862 40 8 -0.000000410 -0.000076274 -0.000090896 41 6 -0.000017551 -0.000007593 -0.000122062 42 6 -0.000022782 -0.000064830 -0.000114569 43 1 -0.000001192 0.000002451 -0.000011712 44 1 -0.000002445 -0.000000097 -0.000012281 45 1 -0.000002958 -0.000005128 -0.000012785 46 1 -0.000002293 -0.000008619 -0.000009529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207359 RMS 0.000060428 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 15:46:02 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 81 Step number 1 out of a maximum of 500 Point Number: 81 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.760542 -0.065670 0.362127 2 6 1.640655 1.718421 0.376903 3 6 2.755008 2.489790 0.047202 4 6 0.443898 2.328785 0.737928 5 6 2.671080 3.871229 0.086886 6 6 0.367216 3.714637 0.776587 7 6 1.477449 4.482042 0.455218 8 8 0.417326 -0.695873 0.763325 9 14 -0.900971 -1.178596 -0.381850 10 1 -0.261542 -0.229440 -1.408657 11 6 3.065682 -0.646273 1.471502 12 6 2.481357 -0.705416 -1.175817 13 6 -2.524526 -0.169924 -0.388079 14 6 -3.682134 -0.561282 0.297444 15 6 -2.603885 0.995579 -1.154450 16 6 -4.858856 0.171543 0.213750 17 6 -3.774136 1.741736 -1.240609 18 6 -4.908401 1.326905 -0.557207 19 1 -3.649276 -1.460027 0.898721 20 1 -1.726717 1.322523 -1.703707 21 1 -5.741537 -0.158174 0.748987 22 1 -3.803115 2.640741 -1.844674 23 1 -5.826367 1.897991 -0.626055 24 1 1.827981 -1.520647 -1.497871 25 1 2.486076 0.048108 -1.961139 26 6 3.763752 -1.746373 0.658981 27 6 3.873675 -1.220094 -0.774913 28 1 1.414355 5.562158 0.488252 29 1 3.687460 2.016805 -0.241961 30 1 -0.420476 1.724135 0.984270 31 1 4.736819 -1.988988 1.083145 32 1 3.158217 -2.656206 0.673027 33 1 4.600396 -0.404546 -0.806635 34 1 3.750929 0.180706 1.670836 35 1 2.639697 -0.977558 2.417293 36 1 3.534050 4.471906 -0.168368 37 1 -0.562375 4.192448 1.056929 38 1 4.213275 -1.989202 -1.467118 39 8 -0.435319 -2.495621 -1.347574 40 8 -1.483579 -2.272014 0.822528 41 6 -0.710963 -3.760789 -0.782488 42 6 -0.858652 -3.517198 0.716868 43 1 -1.643353 -4.157342 -1.199698 44 1 0.098078 -4.457248 -1.017042 45 1 -1.457364 -4.291736 1.203429 46 1 0.131912 -3.501137 1.196776 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26186 NET REACTION COORDINATE UP TO THIS POINT = 21.63090 # 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 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 14 15:46:02 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 1.760723 -0.067162 0.363651 2 6 0 1.637181 1.716699 0.375306 3 6 0 2.751006 2.489799 0.047885 4 6 0 0.437695 2.325210 0.730429 5 6 0 2.663753 3.871153 0.083847 6 6 0 0.357661 3.710976 0.765284 7 6 0 1.467312 4.480139 0.446084 8 8 0 0.418324 -0.699816 0.763926 9 14 0 -0.899386 -1.179607 -0.382809 10 1 0 -0.258647 -0.229347 -1.407943 11 6 0 3.065303 -0.643993 1.475532 12 6 0 2.484487 -0.707998 -1.172451 13 6 0 -2.521036 -0.167857 -0.385842 14 6 0 -3.678297 -0.557470 0.301235 15 6 0 -2.599114 0.998800 -1.150608 16 6 0 -4.853531 0.178113 0.220506 17 6 0 -3.767860 1.747632 -1.233879 18 6 0 -4.901865 1.334474 -0.549013 19 1 0 -3.646379 -1.457052 0.901315 20 1 0 -1.722062 1.324644 -1.700696 21 1 0 -5.736000 -0.150249 0.756929 22 1 0 -3.795893 2.647433 -1.836808 23 1 0 -5.818714 1.907628 -0.615639 24 1 0 1.832057 -1.523854 -1.494859 25 1 0 2.490005 0.044816 -1.958451 26 6 0 3.765192 -1.745064 0.665902 27 6 0 3.876544 -1.221302 -0.768819 28 1 0 1.401581 5.560194 0.476122 29 1 0 3.685640 2.018271 -0.236668 30 1 0 -0.426269 1.719275 0.975043 31 1 0 4.737910 -1.986147 1.091746 32 1 0 3.160306 -2.655316 0.680918 33 1 0 4.602819 -0.405383 -0.801059 34 1 0 3.749571 0.184050 1.673852 35 1 0 2.638742 -0.973783 2.421580 36 1 0 3.526314 4.473172 -0.169626 37 1 0 -0.574057 4.187331 1.041045 38 1 0 4.217471 -1.991446 -1.459220 39 8 0 -0.435025 -2.494989 -1.351466 40 8 0 -1.483577 -2.275248 0.818755 41 6 0 -0.712067 -3.761200 -0.789399 42 6 0 -0.860002 -3.520890 0.710460 43 1 0 -1.644695 -4.155889 -1.207847 44 1 0 0.096388 -4.457890 -1.025274 45 1 0 -1.459745 -4.295866 1.195049 46 1 0 0.130416 -3.507029 1.190738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788172 0.000000 3 C 2.760148 1.394809 0.000000 4 C 2.758328 1.391102 2.417512 0.000000 5 C 4.050195 2.404261 1.384574 2.786277 0.000000 6 C 4.050212 2.401332 2.781013 1.388512 2.409994 7 C 4.557503 2.769561 2.401643 2.405136 1.390522 8 O 1.537044 2.734261 4.015939 3.025274 5.137920 9 Si 2.978408 3.923965 5.193784 3.912905 6.198702 10 H 2.691228 3.249805 4.309431 3.403424 5.251663 11 C 1.808574 2.970336 3.457977 4.034311 4.741790 12 C 1.814970 2.998772 3.433097 4.124398 4.751741 13 C 4.348027 4.628355 5.919939 4.026852 6.589101 14 C 5.461432 5.782010 7.119408 5.043357 7.738318 15 C 4.736817 4.559604 5.681835 3.810496 6.121443 16 C 6.620348 6.672373 7.950011 5.732986 8.376561 17 C 6.034137 5.639583 6.685008 4.677477 6.900100 18 C 6.869325 6.615103 7.762570 5.579376 8.004613 19 H 5.608710 6.185903 7.565217 5.569055 8.299144 20 H 4.281173 3.968376 4.942009 3.402360 5.376307 21 H 7.507492 7.615441 8.916382 6.651550 9.337054 22 H 6.564071 5.939529 6.814602 4.961633 6.849338 23 H 7.893457 7.523882 8.615061 6.413184 8.734813 24 H 2.362435 3.746555 4.397037 4.659554 5.682440 25 H 2.436504 2.994815 3.173554 4.079491 4.340740 26 C 2.631465 4.073902 4.398248 5.257712 5.752726 27 C 2.662935 3.867249 3.963094 5.162478 5.303867 28 H 5.639926 3.852029 3.381074 3.385095 2.144718 29 H 2.900814 2.159084 1.084827 3.402740 2.140130 30 H 2.889307 2.148842 3.398295 1.083249 3.869502 31 H 3.616112 4.882507 5.007148 6.100017 6.294915 32 H 2.959397 4.639808 5.200045 5.676328 6.572508 33 H 3.090057 3.831720 3.540056 5.210552 4.778263 34 H 2.394838 2.915034 2.992888 4.055013 4.159549 35 H 2.414114 3.525487 4.200409 4.311375 5.379501 36 H 4.900646 3.385840 2.140603 3.868256 1.081983 37 H 4.900079 3.381835 3.863163 2.141873 3.391108 38 H 3.614047 4.875830 4.950095 6.141237 6.258208 39 O 3.695576 5.001409 6.079234 5.322617 7.224287 40 O 3.950728 5.086396 6.421185 4.986312 7.451087 41 C 4.592399 6.073128 7.195061 6.377791 8.391158 42 C 4.349335 5.812107 7.043207 5.988431 8.212904 43 H 5.548348 6.911177 8.066239 7.077987 9.201337 44 H 4.896695 6.516228 7.514589 7.014944 8.786039 45 H 5.380016 6.812772 8.067940 6.903246 9.216193 46 H 3.895466 5.497509 6.643459 5.858440 7.879123 6 7 8 9 10 6 C 0.000000 7 C 1.387380 0.000000 8 O 4.411210 5.294652 0.000000 9 Si 5.178425 6.190399 1.811508 0.000000 10 H 4.541905 5.347486 2.323069 1.537674 0.000000 11 C 5.177019 5.465351 2.741532 4.411244 4.419842 12 C 5.273095 5.529110 2.831722 3.506642 2.794520 13 C 4.965615 6.180848 3.200748 1.911387 2.483320 14 C 5.892702 7.202484 4.125124 2.928706 3.837051 15 C 4.446241 5.586140 3.956725 2.867760 2.655627 16 C 6.319369 7.649272 5.372013 4.224057 4.891915 17 C 4.987113 6.139697 5.244556 4.185832 4.031541 18 C 5.919270 7.172993 5.845217 4.729490 4.974211 19 H 6.539064 7.849032 4.136919 3.044984 4.279798 20 H 4.012591 4.973723 3.841100 2.947014 2.154571 21 H 7.214003 8.568828 6.178818 5.074586 5.890190 22 H 5.015378 6.022601 5.977250 5.014987 4.579508 23 H 6.580777 7.799438 6.899464 5.812488 6.009056 24 H 5.889442 6.320461 2.789227 2.969164 2.460557 25 H 5.040471 5.147793 3.501096 3.933170 2.816614 26 C 6.433469 6.639407 3.507660 4.814335 4.773836 27 C 6.250070 6.307680 3.818447 4.791685 4.300262 28 H 2.143126 1.082470 6.343292 7.173362 6.310693 29 H 3.865825 3.383479 4.366296 5.591980 4.688398 30 H 2.150679 3.389368 2.570975 3.235911 3.082832 31 H 7.193773 7.275064 4.518953 5.882510 5.856652 32 H 6.956408 7.337308 3.368877 4.448632 4.683791 33 H 6.117124 5.937601 4.477261 5.572128 4.902361 34 H 4.976922 5.017221 3.564602 5.263289 5.072885 35 H 5.467505 5.917779 2.784444 4.519437 4.859454 36 H 3.390481 2.149102 6.106630 7.182351 6.162227 37 H 1.082154 2.146370 4.994580 5.562124 5.060047 38 H 7.236309 7.285257 4.587396 5.291499 4.810743 39 O 6.604770 7.449999 2.902712 1.698280 2.273199 40 O 6.263218 7.381185 2.470268 1.727850 3.262568 41 C 7.706800 8.613697 3.614232 2.620120 3.614163 42 C 7.333866 8.336831 3.097650 2.584259 3.960242 43 H 8.354055 9.327435 4.482005 3.177173 4.168800 44 H 8.366884 9.161479 4.174686 3.485895 4.260641 45 H 8.221750 9.281534 4.079777 3.537613 4.975418 46 H 7.234103 8.132444 2.854033 2.992229 4.200918 11 12 13 14 15 11 C 0.000000 12 C 2.711689 0.000000 13 C 5.907504 5.095662 0.000000 14 C 6.845627 6.338321 1.401116 0.000000 15 C 6.456082 5.362521 1.397158 2.386307 0.000000 16 C 8.059707 7.521438 2.434725 1.388804 2.763309 17 C 7.729999 6.717568 2.437793 2.770938 1.390558 18 C 8.455110 7.688860 2.819924 2.408214 2.403592 19 H 6.785092 6.515298 2.141307 1.081832 3.367248 20 H 6.073122 4.701673 2.143538 3.372971 1.085353 21 H 8.844384 8.462269 3.412071 2.146539 3.846955 22 H 8.299463 7.151465 3.414149 3.854408 2.149684 23 H 9.476788 8.723226 3.903219 3.390981 3.387917 24 H 3.334407 1.093267 4.692341 5.875700 5.110535 25 H 3.549318 1.088372 5.256317 6.596733 5.240404 26 C 1.535481 2.468857 6.565852 7.546449 7.164698 27 C 2.455302 1.537604 6.495033 7.659067 6.856294 28 H 6.500671 6.571202 6.995747 7.953714 6.281571 29 H 3.225538 3.122659 6.582115 7.819933 6.432165 30 H 4.245775 4.356132 3.130706 4.026571 3.123897 31 H 2.178597 3.440665 7.627696 8.573130 8.232253 32 H 2.164684 2.771959 6.293098 7.163212 7.062433 33 H 2.757491 2.171829 7.139898 8.355541 7.345867 34 H 1.092340 3.240005 6.609590 7.589937 6.996227 35 H 1.088910 3.607146 5.929118 6.676388 6.639785 36 H 5.394853 5.379180 7.626030 8.799744 7.110166 37 H 6.064273 6.182111 4.979396 5.718108 4.367027 38 H 3.428686 2.175480 7.062939 8.215756 7.450010 39 O 4.865224 3.427672 3.270997 4.123616 4.114630 40 O 4.876953 4.708154 2.639787 2.834675 3.980226 41 C 5.395871 4.436973 4.043185 4.500210 5.133129 42 C 4.926449 4.758500 3.899198 4.110001 5.188032 43 H 6.458949 5.379530 4.165101 4.400168 5.242614 44 H 5.441903 4.448188 5.065982 5.587589 6.087438 45 H 5.821590 5.833937 4.545989 4.438071 5.902012 46 H 4.109945 4.354410 4.545973 4.898715 5.764957 16 17 18 19 20 16 C 0.000000 17 C 2.399439 0.000000 18 C 1.389844 1.387700 0.000000 19 H 2.143474 3.852767 3.387080 0.000000 20 H 3.848590 2.140590 3.381955 4.267468 0.000000 21 H 1.083662 3.382136 2.146082 2.468825 4.932233 22 H 3.383589 1.083490 2.146031 4.936240 2.463549 23 H 2.149869 2.147981 1.083308 4.282669 4.277823 24 H 7.108885 6.490747 7.376338 5.979914 4.559393 25 H 7.661145 6.525754 7.634755 6.934630 4.409751 26 C 8.841910 8.517920 9.277794 7.420901 6.718173 27 C 8.896704 8.213876 9.145533 7.709689 6.220500 28 H 8.255820 6.647018 7.657744 8.654735 5.695223 29 H 8.747150 7.524781 8.620347 8.193375 5.645152 30 H 4.748174 4.005792 4.743604 4.523671 2.999065 31 H 9.871110 9.575895 10.326852 8.403125 7.777551 32 H 8.512454 8.429228 9.079084 6.914867 6.734217 33 H 9.529251 8.653963 9.665902 8.488425 6.618645 34 H 8.724999 8.210447 9.006217 7.615123 6.528958 35 H 7.893399 7.862126 8.426934 6.484404 6.425926 36 H 9.424518 7.859145 9.001642 9.368137 6.308950 37 H 5.921234 4.618201 5.421899 6.427888 4.126746 38 H 9.476895 8.820260 9.749488 8.227870 6.806821 39 O 5.398126 5.396429 5.938129 4.057725 4.045741 40 O 4.211113 5.061109 5.156120 2.313866 4.400424 41 C 5.804293 6.315272 6.601370 4.096072 5.264633 42 C 5.465432 6.324035 6.441854 3.472716 5.480512 43 H 5.578565 6.273760 6.417734 3.967244 5.503192 44 H 6.895374 7.313305 7.665562 5.169631 6.099234 45 H 5.699474 6.910206 6.825736 3.595346 6.328054 46 H 6.273862 6.977591 7.196578 4.307012 5.927657 21 22 23 24 25 21 H 0.000000 22 H 4.280013 0.000000 23 H 2.475003 2.475958 0.000000 24 H 8.014538 7.013585 8.431037 0.000000 25 H 8.664786 6.804478 8.620210 1.763105 0.000000 26 C 9.634541 9.095471 10.336138 2.907720 3.423011 27 C 9.791633 8.658753 10.188802 2.190571 2.222784 28 H 9.145112 6.391210 8.164915 7.365718 6.126271 29 H 9.718900 7.676564 9.512550 4.191117 2.878993 30 H 5.633466 4.485794 5.625318 4.660294 4.462495 31 H 10.638864 10.142598 11.380639 3.917681 4.299022 32 H 9.242587 9.102021 10.155014 2.788988 3.834877 33 H 10.458662 8.996156 10.676739 3.067484 2.450759 34 H 9.535647 8.679113 9.988221 4.078544 3.847014 35 H 8.578204 8.523590 9.436937 4.036312 4.499371 36 H 10.393507 7.728359 9.701056 6.371112 4.887142 37 H 6.748405 4.586235 5.953828 6.696105 5.962037 38 H 10.362091 9.266918 10.799973 2.431073 2.716567 39 O 6.167939 6.162426 6.993467 2.470491 3.921077 40 O 4.754214 6.052405 6.192523 4.112278 5.374470 41 C 6.377304 7.188715 7.631752 3.460630 5.109375 42 C 5.927794 7.290832 7.471022 4.012326 5.573141 43 H 6.053452 7.162990 7.385078 4.370101 5.941807 44 H 7.466510 8.142116 8.699198 3.441166 5.184071 45 H 5.971972 7.928375 7.795033 5.074999 6.662328 46 H 6.772814 7.903122 8.244613 3.747131 5.301005 26 27 28 29 30 26 C 0.000000 27 C 1.531388 0.000000 28 H 7.680460 7.325572 0.000000 29 H 3.870872 3.288535 4.274367 0.000000 30 H 5.446610 5.495658 4.282828 4.297144 0.000000 31 H 1.088873 2.188296 8.273895 4.348255 6.357084 32 H 1.093010 2.161279 8.404145 4.791696 5.664546 33 H 2.156000 1.092812 6.889646 2.652142 5.741119 34 H 2.176623 2.820953 5.987532 2.649253 4.503653 35 H 2.223999 3.431044 6.928797 4.136988 4.328894 36 H 6.278664 5.736613 2.472468 2.460979 4.951477 37 H 7.359561 7.234416 2.471242 4.947969 2.473357 38 H 2.186642 1.089039 8.288670 4.225554 6.423349 39 O 4.719533 4.533364 8.461630 6.212260 4.813808 40 O 5.277693 5.688769 8.356775 6.802135 4.135039 41 C 5.121382 5.244698 9.641444 7.283380 5.764594 42 C 4.954591 5.469117 9.361397 7.227878 5.264737 43 H 6.212076 6.268064 10.320746 8.214372 6.384913 44 H 4.866172 4.983057 10.213703 7.446160 6.513971 45 H 5.838369 6.464186 10.288146 8.270014 6.107241 46 H 4.073275 4.806026 9.183739 6.723544 5.260292 31 32 33 34 35 31 H 0.000000 32 H 1.762215 0.000000 33 H 2.469773 3.056026 0.000000 34 H 2.454673 3.065151 2.683403 0.000000 35 H 2.683253 2.475780 3.816554 1.770202 0.000000 36 H 6.691922 7.188374 5.035660 4.673845 6.096839 37 H 8.144409 7.803652 7.161454 5.926252 6.234184 38 H 2.603520 2.477602 1.759904 3.842897 4.311454 39 O 5.743472 4.133122 5.481722 5.817271 5.098822 40 O 6.234181 4.661449 6.569963 5.845098 4.610463 41 C 6.032559 4.287200 6.285671 6.445061 5.413686 42 C 5.816995 4.112538 6.467881 5.991900 4.653697 43 H 7.122749 5.376540 7.298164 7.499157 6.453399 44 H 5.668776 3.943090 6.064735 6.494508 5.521175 45 H 6.614862 4.929564 7.474957 6.887370 5.416475 46 H 4.853028 3.188348 5.795675 5.191892 3.771472 36 37 38 39 40 36 H 0.000000 37 H 4.284912 0.000000 38 H 6.628124 8.208980 0.000000 39 O 8.102112 7.099073 4.680907 0.000000 40 O 8.462688 6.530051 6.145866 2.420250 0.000000 41 C 9.281857 8.157740 5.280250 1.412785 2.321517 42 C 9.160750 7.720604 5.729524 2.341926 1.397211 43 H 10.113255 8.707071 6.254038 2.059736 2.769455 44 H 9.605228 8.913979 4.822342 2.059559 3.265067 45 H 10.179349 8.530697 6.677296 3.282978 2.055495 46 H 8.778742 7.727992 5.101303 2.794056 2.064129 41 42 43 44 45 41 C 0.000000 42 C 1.526175 0.000000 43 H 1.095752 2.167687 0.000000 44 H 1.092984 2.192128 1.776487 0.000000 45 H 2.186990 1.093209 2.414065 2.716181 0.000000 46 H 2.166869 1.100812 3.053726 2.411640 1.775076 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2812788 0.2021003 0.1299258 Leave Link 202 at Wed Mar 14 15:46:03 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2350.1679310544 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036688508 Hartrees. Nuclear repulsion after empirical dispersion term = 2350.1642622036 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3721 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 272 GePol: Fraction of low-weight points (<1% of avg) = 7.31% GePol: Cavity surface area = 397.334 Ang**2 GePol: Cavity volume = 504.257 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083821754 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2350.1558800282 Hartrees. Leave Link 301 at Wed Mar 14 15:46:03 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= 61075 NPrTT= 188181 LenC2= 52499 LenP2D= 112241. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.68D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 15:46:06 2018, MaxMem= 3087007744 cpu: 41.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 15:46:07 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000003 0.000071 0.000048 Rot= 1.000000 0.000060 0.000007 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= -1555.75296718154 Leave Link 401 at Wed Mar 14 15:46:17 2018, MaxMem= 3087007744 cpu: 118.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41537523. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-14 for 3429 2301. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 104. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-12 for 3006 2925. E= -1556.37542633408 DIIS: error= 2.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37542633408 IErMin= 1 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 5.88D-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= 0.692 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=6.19D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 E= -1556.37550205055 Delta-E= -0.000075716469 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37550205055 IErMin= 2 ErrMin= 5.61D-05 ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 5.88D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=1.01D-04 DE=-7.57D-05 OVMax= 4.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.13D+00 E= -1556.37550628004 Delta-E= -0.000004229491 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37550628004 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.912D-01 0.931D+00 Coeff: -0.219D-01 0.912D-01 0.931D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=8.14D-05 DE=-4.23D-06 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.09D-07 CP: 1.00D+00 1.15D+00 1.04D+00 E= -1556.37550644754 Delta-E= -0.000000167500 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37550644754 IErMin= 4 ErrMin= 6.86D-06 ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.112D+00 0.521D+00 0.588D+00 Coeff: 0.309D-02-0.112D+00 0.521D+00 0.588D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=5.63D-05 DE=-1.68D-07 OVMax= 5.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.15D+00 1.17D+00 6.42D-01 E= -1556.37550654919 Delta-E= -0.000000101653 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37550654919 IErMin= 5 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.447D-01 0.107D+00 0.192D+00 0.744D+00 Coeff: 0.259D-02-0.447D-01 0.107D+00 0.192D+00 0.744D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.58D-08 MaxDP=4.32D-06 DE=-1.02D-07 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.77D-08 CP: 1.00D+00 1.15D+00 1.19D+00 6.87D-01 9.47D-01 E= -1556.37550655257 Delta-E= -0.000000003378 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37550655257 IErMin= 6 ErrMin= 5.23D-07 ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-03-0.455D-02-0.150D-01 0.807D-02 0.257D+00 0.754D+00 Coeff: 0.614D-03-0.455D-02-0.150D-01 0.807D-02 0.257D+00 0.754D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=2.97D-06 DE=-3.38D-09 OVMax= 4.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.15D+00 1.19D+00 6.96D-01 1.01D+00 CP: 1.00D+00 E= -1556.37550655278 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37550655278 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-04 0.433D-02-0.218D-01-0.230D-01 0.132D-01 0.329D+00 Coeff-Com: 0.699D+00 Coeff: -0.846D-04 0.433D-02-0.218D-01-0.230D-01 0.132D-01 0.329D+00 Coeff: 0.699D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.20D-06 DE=-2.14D-10 OVMax= 1.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.46D-09 CP: 1.00D+00 1.15D+00 1.19D+00 6.95D-01 1.03D+00 CP: 1.07D+00 8.74D-01 E= -1556.37550655281 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37550655281 IErMin= 8 ErrMin= 3.98D-08 ErrMax= 3.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 5.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-04 0.229D-02-0.925D-02-0.109D-01-0.766D-02 0.107D+00 Coeff-Com: 0.319D+00 0.600D+00 Coeff: -0.747D-04 0.229D-02-0.925D-02-0.109D-01-0.766D-02 0.107D+00 Coeff: 0.319D+00 0.600D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=2.72D-07 DE=-2.59D-11 OVMax= 4.19D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37550655 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0037 KE= 1.550700178024D+03 PE=-8.358481820467D+03 EE= 2.901250255861D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 16:06:19 2018, MaxMem= 3087007744 cpu: 14365.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 16:06:20 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.52996336D+02 Leave Link 801 at Wed Mar 14 16:06:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 16:06:20 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 Wed Mar 14 16:06:20 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 16:06:20 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 16:06:20 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= 61075 NPrTT= 188181 LenC2= 52499 LenP2D= 112241. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 296 Leave Link 701 at Wed Mar 14 16:06:47 2018, MaxMem= 3087007744 cpu: 317.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 16:06:47 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 Mar 14 16:12:40 2018, MaxMem= 3087007744 cpu: 4235.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.10061318D+00 1.48837262D+00 7.02913310D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000004796 -0.000065213 0.000070241 2 6 -0.000076569 -0.000018532 -0.000022090 3 6 -0.000068593 0.000009056 0.000009532 4 6 -0.000087716 -0.000062735 -0.000129332 5 6 -0.000146331 -0.000000378 -0.000049493 6 6 -0.000168123 -0.000073333 -0.000194259 7 6 -0.000158674 -0.000040832 -0.000164533 8 8 0.000025516 -0.000088411 0.000011018 9 14 0.000064008 -0.000045846 -0.000039478 10 1 0.000003420 -0.000001815 0.000002017 11 6 -0.000006482 0.000039134 0.000068513 12 6 0.000056107 -0.000046252 0.000060493 13 6 0.000057137 0.000036566 0.000038314 14 6 0.000058036 0.000071719 0.000062941 15 6 0.000073518 0.000056301 0.000066645 16 6 0.000102172 0.000110225 0.000120330 17 6 0.000116275 0.000099164 0.000119527 18 6 0.000113166 0.000135053 0.000144255 19 1 0.000002717 0.000006145 0.000003149 20 1 0.000005324 0.000002137 -0.000001340 21 1 0.000010357 0.000011457 0.000010935 22 1 0.000011779 0.000008350 0.000011998 23 1 0.000019562 0.000009932 0.000016903 24 1 0.000006155 -0.000004123 0.000005558 25 1 0.000005949 -0.000005078 0.000004721 26 6 0.000025952 0.000024943 0.000121551 27 6 0.000046702 -0.000024156 0.000106956 28 1 -0.000014951 -0.000012863 -0.000018812 29 1 -0.000016197 0.000011349 0.000012677 30 1 -0.000003863 -0.000006466 -0.000014041 31 1 -0.000000880 0.000005479 0.000011186 32 1 0.000003070 0.000002304 0.000011904 33 1 0.000003217 -0.000001436 0.000007696 34 1 -0.000002955 0.000003454 0.000003675 35 1 -0.000001020 0.000005762 0.000004571 36 1 -0.000015062 0.000001556 -0.000000839 37 1 -0.000001580 -0.000017411 -0.000029378 38 1 0.000004601 -0.000001006 0.000013816 39 8 0.000005565 0.000014131 -0.000085594 40 8 0.000001092 -0.000076470 -0.000089846 41 6 -0.000021684 -0.000001998 -0.000120541 42 6 -0.000024711 -0.000062231 -0.000114850 43 1 0.000000087 0.000004017 -0.000010158 44 1 -0.000003368 0.000000594 -0.000012255 45 1 -0.000002984 -0.000003371 -0.000013411 46 1 -0.000004538 -0.000008871 -0.000010874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194259 RMS 0.000058884 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 16:12:41 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 82 Step number 1 out of a maximum of 500 Point Number: 82 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.760723 -0.067162 0.363651 2 6 1.637181 1.716699 0.375306 3 6 2.751006 2.489799 0.047885 4 6 0.437695 2.325210 0.730429 5 6 2.663753 3.871153 0.083847 6 6 0.357661 3.710976 0.765284 7 6 1.467312 4.480139 0.446084 8 8 0.418324 -0.699816 0.763926 9 14 -0.899386 -1.179607 -0.382809 10 1 -0.258647 -0.229347 -1.407943 11 6 3.065303 -0.643993 1.475532 12 6 2.484487 -0.707998 -1.172451 13 6 -2.521036 -0.167857 -0.385842 14 6 -3.678297 -0.557470 0.301235 15 6 -2.599114 0.998800 -1.150608 16 6 -4.853531 0.178113 0.220506 17 6 -3.767860 1.747632 -1.233879 18 6 -4.901865 1.334474 -0.549013 19 1 -3.646379 -1.457052 0.901315 20 1 -1.722062 1.324644 -1.700696 21 1 -5.736000 -0.150249 0.756929 22 1 -3.795893 2.647433 -1.836808 23 1 -5.818714 1.907628 -0.615639 24 1 1.832057 -1.523854 -1.494859 25 1 2.490005 0.044816 -1.958451 26 6 3.765192 -1.745064 0.665902 27 6 3.876544 -1.221302 -0.768819 28 1 1.401581 5.560194 0.476122 29 1 3.685640 2.018271 -0.236668 30 1 -0.426269 1.719275 0.975043 31 1 4.737910 -1.986147 1.091746 32 1 3.160306 -2.655316 0.680918 33 1 4.602819 -0.405383 -0.801059 34 1 3.749571 0.184050 1.673852 35 1 2.638742 -0.973783 2.421580 36 1 3.526314 4.473172 -0.169626 37 1 -0.574057 4.187331 1.041045 38 1 4.217471 -1.991446 -1.459220 39 8 -0.435025 -2.494989 -1.351466 40 8 -1.483577 -2.275248 0.818755 41 6 -0.712067 -3.761200 -0.789399 42 6 -0.860002 -3.520890 0.710460 43 1 -1.644695 -4.155889 -1.207847 44 1 0.096388 -4.457890 -1.025274 45 1 -1.459745 -4.295866 1.195049 46 1 0.130416 -3.507029 1.190738 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 21.90003 # 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 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 14 16:12:41 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 1.760924 -0.068628 0.365203 2 6 0 1.633816 1.714991 0.373767 3 6 0 2.746993 2.489890 0.048408 4 6 0 0.431690 2.321559 0.723229 5 6 0 2.656348 3.871129 0.080636 6 6 0 0.348217 3.707203 0.754202 7 6 0 1.457163 4.478193 0.436946 8 8 0 0.419296 -0.703648 0.764510 9 14 0 -0.897806 -1.180618 -0.383823 10 1 0 -0.255740 -0.229264 -1.407254 11 6 0 3.064934 -0.641679 1.479591 12 6 0 2.487592 -0.710629 -1.169031 13 6 0 -2.517626 -0.165934 -0.383829 14 6 0 -3.674475 -0.553674 0.304983 15 6 0 -2.594456 1.001783 -1.147110 16 6 0 -4.848109 0.184806 0.227449 17 6 0 -3.761576 1.753477 -1.227214 18 6 0 -4.895202 1.342215 -0.540564 19 1 0 -3.643507 -1.454070 0.903895 20 1 0 -1.717658 1.326277 -1.698422 21 1 0 -5.730298 -0.142077 0.765234 22 1 0 -3.788663 2.654042 -1.829045 23 1 0 -5.810800 1.917649 -0.604647 24 1 0 1.836061 -1.527096 -1.491727 25 1 0 2.493928 0.041430 -1.955748 26 6 0 3.766631 -1.743745 0.672902 27 6 0 3.879360 -1.222599 -0.762677 28 1 0 1.388741 5.558162 0.463921 29 1 0 3.683743 2.019905 -0.231704 30 1 0 -0.431772 1.714287 0.966276 31 1 0 4.739015 -1.983244 1.100400 32 1 0 3.162412 -2.654424 0.688973 33 1 0 4.605232 -0.406351 -0.795528 34 1 0 3.748216 0.187437 1.676848 35 1 0 2.637807 -0.969932 2.425913 36 1 0 3.518401 4.474548 -0.171226 37 1 0 -0.585639 4.182016 1.025367 38 1 0 4.221547 -1.993837 -1.451230 39 8 0 -0.434691 -2.494347 -1.355356 40 8 0 -1.483563 -2.278432 0.814967 41 6 0 -0.713338 -3.761566 -0.796372 42 6 0 -0.861466 -3.524580 0.703983 43 1 0 -1.646279 -4.154201 -1.216049 44 1 0 0.094401 -4.458615 -1.033618 45 1 0 -1.462315 -4.299938 1.186583 46 1 0 0.128814 -3.513043 1.184605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788163 0.000000 3 C 2.760201 1.394808 0.000000 4 C 2.758267 1.391098 2.417508 0.000000 5 C 4.050241 2.404253 1.384585 2.786251 0.000000 6 C 4.050181 2.401334 2.781029 1.388502 2.409986 7 C 4.557521 2.769564 2.401660 2.405124 1.390514 8 O 1.537095 2.734511 4.016175 3.025514 5.138158 9 Si 2.977651 3.920154 5.190762 3.906196 6.194181 10 H 2.689673 3.243854 4.304551 3.393850 5.244740 11 C 1.808505 2.970662 3.457759 4.035695 4.742305 12 C 1.814961 2.998798 3.434060 4.123292 4.752121 13 C 4.344710 4.620206 5.912397 4.013934 6.579029 14 C 5.457331 5.773174 7.110863 5.030158 7.727131 15 C 4.733096 4.549727 5.672283 3.794409 6.108310 16 C 6.615324 6.661698 7.939208 5.717323 8.362261 17 C 6.029416 5.628045 6.673154 4.659445 6.883653 18 C 6.864030 6.603261 7.750303 5.561661 7.987942 19 H 5.605132 6.178521 7.558119 5.558349 8.289974 20 H 4.278416 3.959476 4.933408 3.387430 5.364071 21 H 7.502255 7.604744 8.905366 6.636367 9.322571 22 H 6.559387 5.927687 6.801953 4.943281 6.831277 23 H 7.887769 7.511370 8.601730 6.394926 8.716553 24 H 2.362406 3.745944 4.397498 4.657298 5.682079 25 H 2.436436 2.994535 3.174215 4.077833 4.340488 26 C 2.631266 4.074461 4.399242 5.258427 5.754157 27 C 2.662994 3.868257 3.965185 5.162887 5.305941 28 H 5.639949 3.852033 3.381093 3.385083 2.144718 29 H 2.900948 2.159113 1.084828 3.402755 2.140124 30 H 2.889289 2.148889 3.398321 1.083244 3.869472 31 H 3.615978 4.883359 5.008370 6.101363 6.296912 32 H 2.958942 4.639800 5.200660 5.676127 6.573357 33 H 3.090541 3.833622 3.543091 5.212156 4.781490 34 H 2.394851 2.915840 2.992583 4.057487 4.160487 35 H 2.414084 3.525352 4.199383 4.312771 5.379269 36 H 4.900707 3.385828 2.140601 3.868229 1.081981 37 H 4.900015 3.381831 3.863182 2.141856 3.391113 38 H 3.613935 4.876717 4.952478 6.141166 6.260534 39 O 3.696642 4.998712 6.077523 5.316398 7.220518 40 O 3.951230 5.085286 6.420445 4.983626 7.449511 41 C 4.594455 6.072152 7.195016 6.373750 8.389396 42 C 4.351472 5.812794 7.044473 5.987484 8.213409 43 H 5.549891 6.908976 8.064964 7.072073 9.197821 44 H 4.899590 6.516436 7.515900 7.012206 8.785771 45 H 5.382186 6.813668 8.069417 6.902621 9.216987 46 H 3.898615 5.500439 6.646880 5.860646 7.882460 6 7 8 9 10 6 C 0.000000 7 C 1.387384 0.000000 8 O 4.411436 5.294897 0.000000 9 Si 5.170926 6.183986 1.811333 0.000000 10 H 4.531273 5.338095 2.323204 1.537769 0.000000 11 C 5.178756 5.466729 2.741273 4.412038 4.419371 12 C 5.271906 5.528546 2.831339 3.506902 2.795413 13 C 4.950694 6.167701 3.198958 1.911387 2.483453 14 C 5.876983 7.188241 4.122211 2.928721 3.837284 15 C 4.426467 5.568687 3.955438 2.867769 2.655700 16 C 6.299727 7.631088 5.368737 4.224089 4.892194 17 C 4.963211 6.117903 5.242530 4.185857 4.031695 18 C 5.896019 7.151393 5.842317 4.729527 4.974466 19 H 6.526485 7.837513 4.133876 3.044974 4.280015 20 H 3.993998 4.957203 3.840990 2.947007 2.154459 21 H 7.194820 8.550688 6.175182 5.074631 5.890509 22 H 4.989598 5.998410 5.975578 5.015011 4.579619 23 H 6.556102 7.775897 6.896368 5.812532 6.009335 24 H 5.886915 6.318768 2.788530 2.970106 2.463155 25 H 5.038432 5.146332 3.501291 3.932964 2.816876 26 C 6.434672 6.640921 3.506400 4.815678 4.774952 27 C 6.250828 6.309134 3.817546 4.792349 4.301308 28 H 2.143129 1.082471 6.343535 7.166458 6.300787 29 H 3.865841 3.383480 4.366554 5.590803 4.686172 30 H 2.150598 3.389312 2.571271 3.228069 3.072788 31 H 7.195842 7.277423 4.517761 5.883951 5.857675 32 H 6.956598 7.337957 3.366886 4.450659 4.686079 33 H 6.119246 5.940379 4.477071 5.572470 4.902512 34 H 4.979962 5.019648 3.564842 5.263408 5.071192 35 H 5.469226 5.918781 2.784413 4.521014 4.859462 36 H 3.390472 2.149091 6.106862 7.178369 6.156115 37 H 1.082158 2.146392 4.994762 5.553477 5.048353 38 H 7.236607 7.286577 4.585979 5.292302 4.812666 39 O 6.597152 7.443640 2.903400 1.698304 2.272734 40 O 6.259947 7.378533 2.470499 1.727833 3.262653 41 C 7.701539 8.609633 3.615256 2.620214 3.613825 42 C 7.332431 8.336169 3.098657 2.584338 3.960219 43 H 8.346352 9.321050 4.482804 3.177264 4.168368 44 H 8.363093 9.158942 4.175955 3.485969 4.260236 45 H 8.220663 9.281212 4.080675 3.537656 4.975360 46 H 7.236390 8.135315 2.855444 2.992344 4.201050 11 12 13 14 15 11 C 0.000000 12 C 2.711693 0.000000 13 C 5.904544 5.095630 0.000000 14 C 6.841570 6.337857 1.401109 0.000000 15 C 6.452071 5.362840 1.397163 2.386308 0.000000 16 C 8.054016 7.520935 2.434713 1.388805 2.763298 17 C 7.724300 6.717686 2.437796 2.770950 1.390550 18 C 8.448706 7.688615 2.819920 2.408219 2.403586 19 H 6.781931 6.514607 2.141293 1.081835 3.367246 20 H 6.070075 4.702486 2.143548 3.372979 1.085364 21 H 8.838326 8.461581 3.412064 2.146544 3.846945 22 H 8.293409 7.151783 3.414154 3.854421 2.149680 23 H 9.469576 8.722940 3.903214 3.390981 3.387912 24 H 3.335090 1.093272 4.694123 5.877222 5.113069 25 H 3.548837 1.088373 5.256386 6.596533 5.240975 26 C 1.535473 2.469005 6.564911 7.544647 7.163365 27 C 2.455306 1.537613 6.494728 7.658185 6.856089 28 H 6.502248 6.570521 6.981666 7.938260 6.262736 29 H 3.224202 3.124927 6.577083 7.813752 6.425755 30 H 4.247472 4.354588 3.115895 4.011992 3.106648 31 H 2.178562 3.440751 7.626558 8.571067 8.230522 32 H 2.164653 2.772346 6.293355 7.162655 7.062619 33 H 2.757547 2.171748 7.138796 8.353825 7.344519 34 H 1.092345 3.239555 6.605455 7.584695 6.990521 35 H 1.088904 3.607412 5.926175 6.672070 6.635565 36 H 5.395053 5.379985 7.616620 8.789042 7.097849 37 H 6.066386 6.180461 4.962164 5.699704 4.343832 38 H 3.428673 2.175513 7.063783 8.216174 7.451451 39 O 4.869977 3.428718 3.271695 4.125426 4.114715 40 O 4.879499 4.707901 2.639895 2.834602 3.980407 41 C 5.402689 4.437685 4.044034 4.502431 5.133334 42 C 4.932475 4.758434 3.899577 4.110779 5.188233 43 H 6.465278 5.380455 4.166306 4.403511 5.242897 44 H 5.450623 4.448944 5.066757 5.589709 6.087593 45 H 5.827924 5.833852 4.546412 4.439072 5.902213 46 H 4.117347 4.353959 4.546071 4.898633 5.765132 16 17 18 19 20 16 C 0.000000 17 C 2.399442 0.000000 18 C 1.389840 1.387708 0.000000 19 H 2.143492 3.852781 3.387095 0.000000 20 H 3.848591 2.140593 3.381964 4.267468 0.000000 21 H 1.083663 3.382136 2.146070 2.468856 4.932236 22 H 3.383595 1.083491 2.146044 4.936255 2.463551 23 H 2.149861 2.147990 1.083305 4.282680 4.277835 24 H 7.110858 6.493510 7.378859 5.980804 4.562168 25 H 7.661097 6.526346 7.635053 6.934132 4.410726 26 C 8.839201 8.515568 9.274859 7.419394 6.717562 27 C 8.895496 8.213205 9.144427 7.708734 6.220852 28 H 8.235725 6.622789 7.633554 8.642250 5.677525 29 H 8.739045 7.516303 8.611212 8.188204 5.639816 30 H 4.731723 3.987547 4.725592 4.511942 2.984069 31 H 9.867899 9.572926 10.323255 8.401507 7.776565 32 H 8.511326 8.428700 9.077997 6.914302 6.735037 33 H 9.526888 8.651861 9.663371 8.486899 6.617867 34 H 8.717658 8.202623 8.997728 7.611147 6.524200 35 H 7.887052 7.855851 8.419753 6.481191 6.422834 36 H 9.410596 7.843303 8.985357 9.359344 6.297639 37 H 5.897712 4.588954 5.393417 6.413327 4.105574 38 H 9.477505 8.821723 9.750573 8.227821 6.808702 39 O 5.400129 5.397091 5.939634 4.059913 4.044857 40 O 4.211043 5.061238 5.156145 2.313620 4.400665 41 C 5.806754 6.316097 6.603181 4.098944 5.263886 42 C 5.466255 6.324400 6.442485 3.473720 5.480459 43 H 5.582327 6.274971 6.420465 3.971623 5.502128 44 H 6.897830 7.314105 7.667390 5.172351 6.098402 45 H 5.700567 6.910633 6.826539 3.596731 6.327934 46 H 6.273754 6.977695 7.196560 4.306805 5.927927 21 22 23 24 25 21 H 0.000000 22 H 4.280013 0.000000 23 H 2.474981 2.475977 0.000000 24 H 8.016355 7.016639 8.433722 0.000000 25 H 8.664601 6.805346 8.620567 1.763058 0.000000 26 C 9.631486 9.093005 10.332721 2.908549 3.422926 27 C 9.790178 8.658179 10.187509 2.190731 2.222748 28 H 9.124924 6.363734 8.138093 7.363799 6.124587 29 H 9.710419 7.667495 9.502415 4.193185 2.881380 30 H 5.617908 4.468296 5.607414 4.657404 4.460537 31 H 10.635260 10.139396 11.376412 3.918461 4.298809 32 H 9.241104 9.101520 10.153612 2.790256 3.835238 33 H 10.456051 8.993978 10.673853 3.067420 2.450352 34 H 9.527951 8.670638 9.978659 4.078704 3.845817 35 H 8.571370 8.516887 9.428753 4.037466 4.499167 36 H 10.379240 7.710758 9.682953 6.371319 4.887392 37 H 6.725545 4.554309 5.923395 6.692858 5.959465 38 H 10.362478 9.268710 10.801130 2.431055 2.716895 39 O 6.170376 6.162745 6.995129 2.471940 3.920133 40 O 4.754077 6.052568 6.192526 4.111600 5.373924 41 C 6.380377 7.189163 7.633765 3.460609 5.108178 42 C 5.928794 7.291096 7.471698 4.010953 5.572187 43 H 6.058204 7.163641 7.388126 4.370856 5.940689 44 H 7.469638 8.142530 8.701274 3.440502 5.182515 45 H 5.973359 7.928666 7.795910 5.073588 6.661350 46 H 6.772627 7.903268 8.244565 3.744521 5.299986 26 27 28 29 30 26 C 0.000000 27 C 1.531401 0.000000 28 H 7.682180 7.327104 0.000000 29 H 3.871723 3.291509 4.274365 0.000000 30 H 5.447077 5.495493 4.282756 4.297211 0.000000 31 H 1.088873 2.188297 8.276608 4.348942 6.358205 32 H 1.093012 2.161348 8.404947 4.792576 5.663982 33 H 2.155960 1.092809 6.892564 2.655891 5.742166 34 H 2.176629 2.820760 5.990242 2.646632 4.506493 35 H 2.223978 3.431094 6.930049 4.134735 4.331038 36 H 6.280234 5.739128 2.472465 2.460949 4.951446 37 H 7.360783 7.234859 2.471270 4.947987 2.473227 38 H 2.186648 1.089038 8.290071 4.229255 6.422453 39 O 4.725287 4.536479 8.454441 6.213096 4.806515 40 O 5.279262 5.688997 8.353776 6.802373 4.131702 41 C 5.128400 5.247891 9.636618 7.285505 5.759442 42 C 4.958994 5.470433 9.360409 7.230197 5.263000 43 H 6.219166 6.271565 10.313275 8.215696 6.377831 44 H 4.875243 4.987095 10.210473 7.449675 6.510081 45 H 5.842933 6.465534 10.287512 8.272477 6.105855 46 H 4.077495 4.806728 9.186597 6.727329 5.261835 31 32 33 34 35 31 H 0.000000 32 H 1.762224 0.000000 33 H 2.469621 3.056028 0.000000 34 H 2.454757 3.065165 2.683227 0.000000 35 H 2.683070 2.475820 3.816552 1.770200 0.000000 36 H 6.694027 7.189500 5.039259 4.674132 6.096141 37 H 8.146656 7.803715 7.163373 5.929872 6.236561 38 H 2.603593 2.477622 1.759906 3.842769 4.311479 39 O 5.749713 4.140538 5.483973 5.820905 5.105103 40 O 6.236112 4.662867 6.570526 5.847637 4.614435 41 C 6.040557 4.295748 6.288454 6.451117 5.422778 42 C 5.822221 4.116916 6.469674 5.997892 4.662208 43 H 7.130987 5.385346 7.301001 7.504615 6.461954 44 H 5.679255 3.954127 6.068371 6.502522 5.532466 45 H 6.620499 4.933907 7.476892 6.893949 5.425485 46 H 4.858120 3.191488 5.797481 5.199608 3.781971 36 37 38 39 40 36 H 0.000000 37 H 4.284922 0.000000 38 H 6.631201 8.208759 0.000000 39 O 8.099049 7.089743 4.684042 0.000000 40 O 8.461380 6.525942 6.145317 2.420135 0.000000 41 C 9.280732 8.150800 5.282688 1.412781 2.321497 42 C 9.161619 7.718224 5.729323 2.341878 1.397214 43 H 10.110434 8.697207 6.257305 2.059725 2.769479 44 H 9.605670 8.908557 4.825232 2.059564 3.265033 45 H 10.180510 8.528663 6.677009 3.282929 2.055490 46 H 8.782322 7.729795 5.099615 2.794043 2.064136 41 42 43 44 45 41 C 0.000000 42 C 1.526162 0.000000 43 H 1.095751 2.167689 0.000000 44 H 1.092981 2.192114 1.776490 0.000000 45 H 2.186989 1.093207 2.414067 2.716217 0.000000 46 H 2.166853 1.100811 3.053715 2.411598 1.775077 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2810965 0.2025615 0.1300466 Leave Link 202 at Wed Mar 14 16:12:42 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2350.6399089546 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036709295 Hartrees. Nuclear repulsion after empirical dispersion term = 2350.6362380251 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3716 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.57D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 271 GePol: Fraction of low-weight points (<1% of avg) = 7.29% GePol: Cavity surface area = 397.216 Ang**2 GePol: Cavity volume = 504.167 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083809074 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2350.6278571177 Hartrees. Leave Link 301 at Wed Mar 14 16:12:42 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= 61075 NPrTT= 188181 LenC2= 52504 LenP2D= 112261. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.68D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 16:12:45 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 16:12:46 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000006 0.000070 0.000048 Rot= 1.000000 0.000060 0.000004 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= -1555.75295668246 Leave Link 401 at Wed Mar 14 16:12:56 2018, MaxMem= 3087007744 cpu: 118.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 9.40D-15 for 2467 1984. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-11 for 2119 2052. E= -1556.37548032747 DIIS: error= 2.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37548032747 IErMin= 1 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-05 BMatP= 5.93D-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= 0.692 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=6.52D-04 OVMax= 1.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 E= -1556.37555705165 Delta-E= -0.000076724179 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37555705165 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 5.93D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=9.70D-05 DE=-7.67D-05 OVMax= 4.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.13D+00 E= -1556.37556133905 Delta-E= -0.000004287401 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37556133905 IErMin= 3 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-01 0.898D-01 0.932D+00 Coeff: -0.218D-01 0.898D-01 0.932D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=8.22D-05 DE=-4.29D-06 OVMax= 1.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.17D-07 CP: 1.00D+00 1.16D+00 1.05D+00 E= -1556.37556150601 Delta-E= -0.000000166963 Rises=F Damp=F DIIS: error= 7.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37556150601 IErMin= 4 ErrMin= 7.08D-06 ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-02-0.113D+00 0.525D+00 0.585D+00 Coeff: 0.324D-02-0.113D+00 0.525D+00 0.585D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=5.72D-05 DE=-1.67D-07 OVMax= 5.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.16D+00 1.18D+00 6.37D-01 E= -1556.37556160908 Delta-E= -0.000000103073 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37556160908 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.438D-01 0.103D+00 0.185D+00 0.753D+00 Coeff: 0.260D-02-0.438D-01 0.103D+00 0.185D+00 0.753D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=4.40D-06 DE=-1.03D-07 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.74D-08 CP: 1.00D+00 1.16D+00 1.19D+00 6.82D-01 9.57D-01 E= -1556.37556161214 Delta-E= -0.000000003060 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37556161214 IErMin= 6 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-03-0.414D-02-0.161D-01 0.624D-02 0.258D+00 0.755D+00 Coeff: 0.596D-03-0.414D-02-0.161D-01 0.624D-02 0.258D+00 0.755D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=2.95D-06 DE=-3.06D-09 OVMax= 4.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-08 CP: 1.00D+00 1.16D+00 1.19D+00 6.91D-01 1.02D+00 CP: 9.98D-01 E= -1556.37556161242 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37556161242 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-04 0.439D-02-0.220D-01-0.230D-01 0.136D-01 0.334D+00 Coeff-Com: 0.693D+00 Coeff: -0.911D-04 0.439D-02-0.220D-01-0.230D-01 0.136D-01 0.334D+00 Coeff: 0.693D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.20D-06 DE=-2.71D-10 OVMax= 1.65D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.38D-09 CP: 1.00D+00 1.16D+00 1.20D+00 6.89D-01 1.04D+00 CP: 1.07D+00 8.71D-01 E= -1556.37556161250 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37556161250 IErMin= 8 ErrMin= 3.88D-08 ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 5.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-04 0.227D-02-0.918D-02-0.107D-01-0.732D-02 0.109D+00 Coeff-Com: 0.313D+00 0.603D+00 Coeff: -0.755D-04 0.227D-02-0.918D-02-0.107D-01-0.732D-02 0.109D+00 Coeff: 0.313D+00 0.603D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=2.63D-07 DE=-8.14D-11 OVMax= 4.30D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37556161 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550700458660D+03 PE=-8.359425928048D+03 EE= 2.901722050658D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 16:32:57 2018, MaxMem= 3087007744 cpu: 14350.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 16:32:58 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.53271812D+02 Leave Link 801 at Wed Mar 14 16:32:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 16:32:58 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 Mar 14 16:32:58 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 16:32:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 16:32:59 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= 61075 NPrTT= 188181 LenC2= 52504 LenP2D= 112261. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Wed Mar 14 16:33:25 2018, MaxMem= 3087007744 cpu: 315.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 16:33:25 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 Mar 14 16:39:19 2018, MaxMem= 3087007744 cpu: 4242.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.09626254D+00 1.48791144D+00 7.04156916D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000007733 -0.000063878 0.000070179 2 6 -0.000072651 -0.000018229 -0.000020827 3 6 -0.000067985 0.000009848 0.000007469 4 6 -0.000085803 -0.000059305 -0.000121915 5 6 -0.000142596 -0.000000446 -0.000051631 6 6 -0.000162403 -0.000072162 -0.000186872 7 6 -0.000156344 -0.000040084 -0.000160407 8 8 0.000023910 -0.000085503 0.000010749 9 14 0.000063110 -0.000045755 -0.000041486 10 1 0.000003494 -0.000001787 0.000001935 11 6 -0.000007139 0.000038288 0.000067131 12 6 0.000054641 -0.000045430 0.000060381 13 6 0.000051799 0.000033801 0.000034753 14 6 0.000060067 0.000071282 0.000063032 15 6 0.000068542 0.000054392 0.000055844 16 6 0.000099746 0.000112731 0.000120421 17 6 0.000114030 0.000094595 0.000114442 18 6 0.000113844 0.000133154 0.000145309 19 1 0.000002859 0.000006401 0.000003294 20 1 0.000002602 0.000002062 0.000002132 21 1 0.000011122 0.000011545 0.000011260 22 1 0.000011607 0.000007670 0.000011686 23 1 0.000019853 0.000009331 0.000016464 24 1 0.000006081 -0.000004202 0.000005403 25 1 0.000006092 -0.000005186 0.000004813 26 6 0.000024591 0.000024098 0.000119846 27 6 0.000047559 -0.000025150 0.000105431 28 1 -0.000014792 -0.000013347 -0.000018619 29 1 -0.000015745 0.000011069 0.000010724 30 1 -0.000002701 -0.000006204 -0.000012373 31 1 -0.000001018 0.000005425 0.000010946 32 1 0.000002993 0.000002521 0.000011969 33 1 0.000002647 -0.000001361 0.000007663 34 1 -0.000002939 0.000003275 0.000003553 35 1 -0.000000937 0.000005641 0.000004521 36 1 -0.000014812 0.000001404 -0.000001497 37 1 -0.000001505 -0.000017147 -0.000026609 38 1 0.000004377 -0.000001094 0.000013734 39 8 0.000005692 0.000011238 -0.000084774 40 8 0.000001484 -0.000074118 -0.000089142 41 6 -0.000023701 -0.000002510 -0.000119101 42 6 -0.000026344 -0.000060884 -0.000113356 43 1 0.000000511 0.000004396 -0.000009671 44 1 -0.000003826 0.000001029 -0.000012206 45 1 -0.000002806 -0.000002593 -0.000013497 46 1 -0.000004940 -0.000008822 -0.000011102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186872 RMS 0.000057610 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 16:39:19 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 83 Step number 1 out of a maximum of 500 Point Number: 83 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.760924 -0.068628 0.365203 2 6 1.633816 1.714991 0.373767 3 6 2.746993 2.489890 0.048408 4 6 0.431690 2.321559 0.723229 5 6 2.656348 3.871129 0.080636 6 6 0.348217 3.707203 0.754202 7 6 1.457163 4.478193 0.436946 8 8 0.419296 -0.703648 0.764510 9 14 -0.897806 -1.180618 -0.383823 10 1 -0.255740 -0.229264 -1.407254 11 6 3.064934 -0.641679 1.479591 12 6 2.487592 -0.710629 -1.169031 13 6 -2.517626 -0.165934 -0.383829 14 6 -3.674475 -0.553674 0.304983 15 6 -2.594456 1.001783 -1.147110 16 6 -4.848109 0.184806 0.227449 17 6 -3.761576 1.753477 -1.227214 18 6 -4.895202 1.342215 -0.540564 19 1 -3.643507 -1.454070 0.903895 20 1 -1.717658 1.326277 -1.698422 21 1 -5.730298 -0.142077 0.765234 22 1 -3.788663 2.654042 -1.829045 23 1 -5.810800 1.917649 -0.604647 24 1 1.836061 -1.527096 -1.491727 25 1 2.493928 0.041430 -1.955748 26 6 3.766631 -1.743745 0.672902 27 6 3.879360 -1.222599 -0.762677 28 1 1.388741 5.558162 0.463921 29 1 3.683743 2.019905 -0.231704 30 1 -0.431772 1.714287 0.966276 31 1 4.739015 -1.983244 1.100400 32 1 3.162412 -2.654424 0.688973 33 1 4.605232 -0.406351 -0.795528 34 1 3.748216 0.187437 1.676848 35 1 2.637807 -0.969932 2.425913 36 1 3.518401 4.474548 -0.171226 37 1 -0.585639 4.182016 1.025367 38 1 4.221547 -1.993837 -1.451230 39 8 -0.434691 -2.494347 -1.355356 40 8 -1.483563 -2.278432 0.814967 41 6 -0.713338 -3.761566 -0.796372 42 6 -0.861466 -3.524580 0.703983 43 1 -1.646279 -4.154201 -1.216049 44 1 0.094401 -4.458615 -1.033618 45 1 -1.462315 -4.299938 1.186583 46 1 0.128814 -3.513043 1.184605 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 22.16916 # 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 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 14 16:39:19 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 1.761131 -0.070082 0.366782 2 6 0 1.630492 1.713292 0.372279 3 6 0 2.742920 2.490011 0.048714 4 6 0 0.425833 2.317889 0.716371 5 6 0 2.648874 3.871118 0.077191 6 6 0 0.338904 3.703391 0.743427 7 6 0 1.447038 4.476224 0.427816 8 8 0 0.420243 -0.707440 0.765044 9 14 0 -0.896234 -1.181645 -0.384927 10 1 0 -0.252818 -0.229229 -1.406650 11 6 0 3.064528 -0.639368 1.483704 12 6 0 2.490735 -0.713264 -1.165554 13 6 0 -2.514247 -0.164058 -0.381950 14 6 0 -3.670575 -0.549762 0.308860 15 6 0 -2.589905 1.004606 -1.143912 16 6 0 -4.842560 0.191686 0.234654 17 6 0 -3.755344 1.759226 -1.220716 18 6 0 -4.888470 1.350043 -0.531982 19 1 0 -3.640507 -1.450881 0.906729 20 1 0 -1.713446 1.327640 -1.696633 21 1 0 -5.724376 -0.133584 0.774030 22 1 0 -3.781530 2.660478 -1.821559 23 1 0 -5.802771 1.927821 -0.593401 24 1 0 1.840089 -1.530327 -1.488543 25 1 0 2.497931 0.038026 -1.952999 26 6 0 3.768035 -1.742441 0.679990 27 6 0 3.882186 -1.223939 -0.756448 28 1 0 1.375915 5.556092 0.451689 29 1 0 3.681709 2.021601 -0.227182 30 1 0 -0.437034 1.709263 0.958103 31 1 0 4.740072 -1.980354 1.109163 32 1 0 3.164472 -2.653536 0.697123 33 1 0 4.607673 -0.407379 -0.789911 34 1 0 3.746827 0.190819 1.679886 35 1 0 2.636822 -0.966063 2.430297 36 1 0 3.510339 4.475950 -0.173281 37 1 0 -0.597009 4.176624 1.010230 38 1 0 4.225618 -1.996287 -1.443130 39 8 0 -0.434367 -2.493742 -1.359301 40 8 0 -1.483557 -2.281593 0.811112 41 6 0 -0.714723 -3.761942 -0.803416 42 6 0 -0.863016 -3.528276 0.697428 43 1 0 -1.648013 -4.152436 -1.224310 44 1 0 0.092240 -4.459410 -1.042050 45 1 0 -1.465014 -4.303973 1.178044 46 1 0 0.127131 -3.519128 1.178375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788161 0.000000 3 C 2.760281 1.394806 0.000000 4 C 2.758195 1.391093 2.417496 0.000000 5 C 4.050309 2.404245 1.384598 2.786213 0.000000 6 C 4.050147 2.401342 2.781045 1.388490 2.409972 7 C 4.557552 2.769573 2.401681 2.405106 1.390505 8 O 1.537147 2.734760 4.016423 3.025726 5.138398 9 Si 2.976949 3.916422 5.187730 3.899674 6.189649 10 H 2.688193 3.238029 4.299628 3.384612 5.237790 11 C 1.808437 2.970982 3.457693 4.036939 4.742945 12 C 1.814954 2.998853 3.434969 4.122299 4.752471 13 C 4.341462 4.612176 5.904859 4.001305 6.568963 14 C 5.453153 5.764264 7.102170 5.016975 7.715781 15 C 4.729553 4.540135 5.662845 3.778894 6.095309 16 C 6.610198 6.650912 7.928202 5.701645 8.347730 17 C 6.024783 5.616669 6.661301 4.641836 6.867216 18 C 6.858697 6.591396 7.737884 5.544089 7.971102 19 H 5.601415 6.170985 7.550826 5.547520 8.280587 20 H 4.275979 3.951082 4.925094 3.373381 5.352156 21 H 7.496847 7.593842 8.894068 6.621036 9.307768 22 H 6.554837 5.916086 6.789362 4.925481 6.813296 23 H 7.882016 7.498797 8.588201 6.376767 8.698069 24 H 2.362367 3.745351 4.397884 4.655162 5.681660 25 H 2.436379 2.994309 3.174761 4.076384 4.340167 26 C 2.631073 4.075030 4.400343 5.259080 5.755687 27 C 2.663063 3.869299 3.967321 5.163344 5.308070 28 H 5.639985 3.852042 3.381116 3.385066 2.144717 29 H 2.901129 2.159144 1.084828 3.402765 2.140118 30 H 2.889232 2.148923 3.398333 1.083236 3.869426 31 H 3.615848 4.884210 5.009723 6.102609 6.299031 32 H 2.958500 4.639806 5.201367 5.675877 6.574288 33 H 3.091036 3.835562 3.546190 5.213805 4.784798 34 H 2.394848 2.916613 2.992463 4.059777 4.161578 35 H 2.414065 3.525206 4.198529 4.313972 5.379179 36 H 4.900796 3.385815 2.140600 3.868189 1.081980 37 H 4.899935 3.381825 3.863199 2.141834 3.391114 38 H 3.613826 4.877639 4.954882 6.141167 6.262901 39 O 3.697797 4.996114 6.075809 5.310382 7.216740 40 O 3.951735 5.084189 6.419701 4.980961 7.447917 41 C 4.596634 6.071283 7.195022 6.369848 8.387661 42 C 4.353686 5.813548 7.045806 5.986580 8.213957 43 H 5.551527 6.906841 8.063683 7.066271 9.194268 44 H 4.902673 6.516809 7.517335 7.009644 8.785600 45 H 5.384421 6.814608 8.070955 6.901992 9.217812 46 H 3.901866 5.503463 6.650431 5.862886 7.885907 6 7 8 9 10 6 C 0.000000 7 C 1.387387 0.000000 8 O 4.411634 5.295130 0.000000 9 Si 5.163557 6.177617 1.811191 0.000000 10 H 4.520892 5.328795 2.323350 1.537855 0.000000 11 C 5.180405 5.468131 2.741049 4.412876 4.418953 12 C 5.270809 5.528012 2.830933 3.507181 2.796337 13 C 4.936001 6.154650 3.197200 1.911402 2.483610 14 C 5.861235 7.173886 4.119193 2.928752 3.837548 15 C 4.407199 5.551519 3.954264 2.867800 2.655815 16 C 6.280007 7.612727 5.365336 4.224146 4.892523 17 C 4.939685 6.096270 5.240535 4.185902 4.031899 18 C 5.872848 7.129717 5.839344 4.729590 4.974778 19 H 6.513747 7.825793 4.130674 3.044980 4.280257 20 H 3.976207 4.941207 3.841098 2.947019 2.154383 21 H 7.175422 8.532255 6.171364 5.074699 5.890880 22 H 4.964352 5.974491 5.973967 5.015053 4.579777 23 H 6.531456 7.752223 6.893176 5.812602 6.009676 24 H 5.884475 6.317086 2.787788 2.971028 2.465730 25 H 5.036567 5.144926 3.501466 3.932785 2.817187 26 C 6.435841 6.642471 3.505164 4.817047 4.776101 27 C 6.251644 6.310648 3.816643 4.793027 4.302379 28 H 2.143130 1.082471 6.343763 7.159587 6.290956 29 H 3.865857 3.383482 4.366846 5.589564 4.683790 30 H 2.150514 3.389248 2.571507 3.220550 3.063290 31 H 7.197847 7.279815 4.516598 5.885421 5.858729 32 H 6.956759 7.338636 3.364922 4.452710 4.688390 33 H 6.121433 5.943236 4.476885 5.572835 4.902701 34 H 4.982876 5.022092 3.565104 5.263565 5.069547 35 H 5.470810 5.919798 2.784453 4.522659 4.859538 36 H 3.390457 2.149077 6.107101 7.174333 6.149899 37 H 1.082158 2.146414 4.994897 5.545001 5.036994 38 H 7.236982 7.287959 4.584544 5.293090 4.814583 39 O 6.589679 7.437332 2.904149 1.698330 2.272273 40 O 6.256674 7.375865 2.470735 1.727814 3.262727 41 C 7.696366 8.605610 3.616379 2.620308 3.613490 42 C 7.331012 8.335530 3.099749 2.584429 3.960202 43 H 8.338696 9.314646 4.483660 3.177316 4.167898 44 H 8.359431 9.156502 4.177374 3.486063 4.259863 45 H 8.219543 9.280880 4.081643 3.537700 4.975299 46 H 7.238702 8.138252 2.856982 2.992493 4.201209 11 12 13 14 15 11 C 0.000000 12 C 2.711690 0.000000 13 C 5.901636 5.095636 0.000000 14 C 6.837389 6.337379 1.401100 0.000000 15 C 6.448227 5.363250 1.397172 2.386306 0.000000 16 C 8.048156 7.520421 2.434707 1.388812 2.763284 17 C 7.718665 6.717868 2.437801 2.770959 1.390538 18 C 8.442210 7.688389 2.819920 2.408224 2.403578 19 H 6.778565 6.513875 2.141278 1.081836 3.367242 20 H 6.067347 4.703454 2.143557 3.372979 1.085371 21 H 8.832004 8.460855 3.412059 2.146552 3.846933 22 H 8.287476 7.152188 3.414159 3.854430 2.149671 23 H 9.462230 8.722667 3.903211 3.390981 3.387904 24 H 3.335762 1.093278 4.695900 5.878740 5.115614 25 H 3.548355 1.088374 5.256516 6.596360 5.241657 26 C 1.535464 2.469156 6.563998 7.542754 7.162143 27 C 2.455314 1.537625 6.494455 7.657257 6.855983 28 H 6.503860 6.569864 6.967670 7.922683 6.244173 29 H 3.223166 3.127051 6.571981 7.807389 6.419332 30 H 4.248913 4.353205 3.101594 3.997561 3.090285 31 H 2.178525 3.440838 7.625450 8.568901 8.228906 32 H 2.164618 2.772750 6.293627 7.162016 7.062880 33 H 2.757615 2.171658 7.137743 8.352063 7.343306 34 H 1.092351 3.239083 6.601374 7.579315 6.985002 35 H 1.088898 3.607685 5.923298 6.667613 6.631530 36 H 5.395445 5.380719 7.607158 8.778141 7.085572 37 H 6.068344 6.178932 4.945248 5.681324 4.321303 38 H 3.428661 2.175549 7.064626 8.216554 7.452935 39 O 4.874797 3.429849 3.272391 4.127331 4.114751 40 O 4.882044 4.707639 2.640013 2.834527 3.980607 41 C 5.409632 4.438530 4.044835 4.504700 5.133442 42 C 4.938584 4.758429 3.899947 4.111560 5.188421 43 H 6.471709 5.381505 4.167384 4.406885 5.242968 44 H 5.459546 4.449904 5.067500 5.591876 6.087672 45 H 5.834338 5.833832 4.546797 4.440054 5.902361 46 H 4.124869 4.353562 4.546205 4.898547 5.765369 16 17 18 19 20 16 C 0.000000 17 C 2.399443 0.000000 18 C 1.389831 1.387718 0.000000 19 H 2.143512 3.852791 3.387105 0.000000 20 H 3.848586 2.140586 3.381965 4.267463 0.000000 21 H 1.083664 3.382134 2.146056 2.468885 4.932232 22 H 3.383597 1.083491 2.146057 4.936265 2.463541 23 H 2.149848 2.148000 1.083303 4.282687 4.277839 24 H 7.112843 6.496288 7.381399 5.981686 4.564963 25 H 7.661086 6.527037 7.635417 6.933636 4.411862 26 C 8.836375 8.513259 9.271862 7.417743 6.717170 27 C 8.894238 8.212592 9.143313 7.707696 6.221383 28 H 8.215436 6.598707 7.609269 8.629555 5.660322 29 H 8.730696 7.507710 8.601852 8.182832 5.634587 30 H 4.715408 3.970003 4.707937 4.500154 2.970267 31 H 9.864551 9.569999 10.319579 8.399728 7.775809 32 H 8.510095 8.428192 9.076851 6.913613 6.736016 33 H 9.524469 8.649845 9.660838 8.485279 6.617325 34 H 8.710124 8.194873 8.989133 7.606947 6.519802 35 H 7.880507 7.849642 8.412459 6.477744 6.420082 36 H 9.396396 7.827378 8.968832 9.350313 6.286525 37 H 5.874177 4.560264 5.365129 6.398625 4.085370 38 H 9.478082 8.823213 9.751652 8.227711 6.810671 39 O 5.402257 5.397762 5.941227 4.062239 4.043859 40 O 4.210975 5.061379 5.156172 2.313365 4.400931 41 C 5.809286 6.316867 6.605016 4.101928 5.262996 42 C 5.467088 6.324755 6.443115 3.474743 5.480391 43 H 5.586153 6.276035 6.423174 3.976149 5.500782 44 H 6.900356 7.314866 7.669250 5.175170 6.097453 45 H 5.701644 6.911008 6.827308 3.598126 6.327760 46 H 6.273641 6.977841 7.196555 4.306569 5.928284 21 22 23 24 25 21 H 0.000000 22 H 4.280013 0.000000 23 H 2.474956 2.475999 0.000000 24 H 8.018183 7.019711 8.436431 0.000000 25 H 8.664437 6.806332 8.620990 1.763011 0.000000 26 C 9.628247 9.090620 10.329215 2.909382 3.422844 27 C 9.788630 8.657696 10.186194 2.190890 2.222713 28 H 9.104420 6.336519 8.111109 7.361881 6.122948 29 H 9.701634 7.658338 9.492011 4.195091 2.883461 30 H 5.602317 4.451627 5.589817 4.654709 4.458875 31 H 10.631442 10.136279 11.372075 3.919248 4.298592 32 H 9.239464 9.101068 10.152129 2.791545 3.835613 33 H 10.453331 8.991928 10.670947 3.067348 2.449933 34 H 9.519953 8.662303 9.968943 4.078840 3.844599 35 H 8.564221 8.510307 9.420406 4.038624 4.498974 36 H 10.364612 7.693121 9.664547 6.371422 4.887488 37 H 6.702506 4.523152 5.893106 6.689738 5.957127 38 H 10.362810 9.270549 10.802279 2.431035 2.717222 39 O 6.172977 6.163048 6.996898 2.473464 3.919273 40 O 4.753931 6.052743 6.192530 4.110892 5.373377 41 C 6.383568 7.189534 7.635819 3.460718 5.107097 42 C 5.929809 7.291344 7.472377 4.009619 5.571287 43 H 6.063108 7.164105 7.391183 4.371741 5.939680 44 H 7.472880 8.142882 8.703399 3.440038 5.181130 45 H 5.974741 7.928898 7.796756 5.072228 6.660429 46 H 6.772410 7.903465 8.244524 3.741925 5.299013 26 27 28 29 30 26 C 0.000000 27 C 1.531414 0.000000 28 H 7.683940 7.328697 0.000000 29 H 3.872780 3.294517 4.274363 0.000000 30 H 5.447405 5.495364 4.282678 4.297267 0.000000 31 H 1.088874 2.188295 8.279362 4.349896 6.359129 32 H 1.093012 2.161419 8.405781 4.793619 5.663300 33 H 2.155920 1.092804 6.895564 2.659702 5.743240 34 H 2.176634 2.820565 5.992983 2.644411 4.509028 35 H 2.223956 3.431147 6.931326 4.132810 4.332819 36 H 6.281948 5.741697 2.472460 2.460915 4.951398 37 H 7.361929 7.235358 2.471301 4.948003 2.473091 38 H 2.186655 1.089036 8.291536 4.232941 6.421631 39 O 4.731105 4.539655 8.447286 6.213864 4.799544 40 O 5.280824 5.689207 8.350752 6.802610 4.128407 41 C 5.135562 5.251213 9.631812 7.287663 5.754489 42 C 4.963481 5.471806 9.359431 7.232604 5.261296 43 H 6.226396 6.275196 10.305757 8.216990 6.370943 44 H 4.884548 4.991346 10.207319 7.453308 6.506402 45 H 5.847590 6.466948 10.286853 8.275041 6.104434 46 H 4.081812 4.807481 9.189513 6.731292 5.263352 31 32 33 34 35 31 H 0.000000 32 H 1.762234 0.000000 33 H 2.469466 3.056030 0.000000 34 H 2.454843 3.065178 2.683057 0.000000 35 H 2.682879 2.475857 3.816558 1.770198 0.000000 36 H 6.696325 7.190744 5.042944 4.674666 6.095667 37 H 8.148778 7.803708 7.165354 5.933295 6.238708 38 H 2.603674 2.477638 1.759912 3.842643 4.311504 39 O 5.756015 4.148019 5.486282 5.824595 5.111464 40 O 6.238040 4.664280 6.571076 5.850171 4.618431 41 C 6.048703 4.304455 6.291357 6.457285 5.432006 42 C 5.827536 4.121386 6.471523 6.003960 4.670828 43 H 7.139374 5.394313 7.303955 7.510160 6.470621 44 H 5.689972 3.965415 6.072205 6.510727 5.543966 45 H 6.626239 4.938357 7.478892 6.900600 5.434597 46 H 4.863316 3.194729 5.799344 5.207438 3.792624 36 37 38 39 40 36 H 0.000000 37 H 4.284927 0.000000 38 H 6.634305 8.208625 0.000000 39 O 8.095923 7.080601 4.687211 0.000000 40 O 8.460048 6.521823 6.144728 2.420021 0.000000 41 C 9.279606 8.143954 5.285238 1.412777 2.321474 42 C 9.162533 7.715834 5.729151 2.341824 1.397217 43 H 10.107537 8.687405 6.260702 2.059714 2.769485 44 H 9.606187 8.903257 4.828318 2.059566 3.265001 45 H 10.181712 8.526553 6.676770 3.282878 2.055481 46 H 8.786031 7.731574 5.097933 2.794011 2.064145 41 42 43 44 45 41 C 0.000000 42 C 1.526147 0.000000 43 H 1.095749 2.167689 0.000000 44 H 1.092976 2.192101 1.776494 0.000000 45 H 2.186988 1.093205 2.414075 2.716250 0.000000 46 H 2.166834 1.100810 3.053704 2.411562 1.775080 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2809091 0.2030199 0.1301677 Leave Link 202 at Wed Mar 14 16:39:20 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2351.0999745562 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036729666 Hartrees. Nuclear repulsion after empirical dispersion term = 2351.0963015896 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3715 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 270 GePol: Fraction of low-weight points (<1% of avg) = 7.27% GePol: Cavity surface area = 397.112 Ang**2 GePol: Cavity volume = 504.085 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083796132 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2351.0879219765 Hartrees. Leave Link 301 at Wed Mar 14 16:39:20 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= 61075 NPrTT= 188181 LenC2= 52515 LenP2D= 112281. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.67D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 16:39:24 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 16:39:24 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 0.000071 0.000052 Rot= 1.000000 0.000059 0.000001 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= -1555.75294910546 Leave Link 401 at Wed Mar 14 16:39:34 2018, MaxMem= 3087007744 cpu: 118.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 8.04D-15 for 3048 2653. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 4.47D-11 for 1456 1403. E= -1556.37553508286 DIIS: error= 2.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37553508286 IErMin= 1 ErrMin= 2.25D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-05 BMatP= 5.86D-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= 0.692 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=6.51D-04 OVMax= 1.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1556.37561087945 Delta-E= -0.000075796592 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37561087945 IErMin= 2 ErrMin= 5.86D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 5.86D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=9.59D-05 DE=-7.58D-05 OVMax= 3.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.14D+00 E= -1556.37561509876 Delta-E= -0.000004219301 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37561509876 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.919D-01 0.930D+00 Coeff: -0.220D-01 0.919D-01 0.930D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.76D-07 MaxDP=8.27D-05 DE=-4.22D-06 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.19D-07 CP: 1.00D+00 1.16D+00 1.05D+00 E= -1556.37561526178 Delta-E= -0.000000163028 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37561526178 IErMin= 4 ErrMin= 7.10D-06 ErrMax= 7.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-02-0.114D+00 0.525D+00 0.585D+00 Coeff: 0.332D-02-0.114D+00 0.525D+00 0.585D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=5.77D-05 DE=-1.63D-07 OVMax= 5.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.43D-07 CP: 1.00D+00 1.16D+00 1.18D+00 6.37D-01 E= -1556.37561536435 Delta-E= -0.000000102568 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37561536435 IErMin= 5 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.435D-01 0.103D+00 0.183D+00 0.755D+00 Coeff: 0.259D-02-0.435D-01 0.103D+00 0.183D+00 0.755D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.37D-08 MaxDP=4.52D-06 DE=-1.03D-07 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 1.16D+00 1.19D+00 6.81D-01 9.63D-01 E= -1556.37561536714 Delta-E= -0.000000002789 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37561536714 IErMin= 6 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.386D-02-0.169D-01 0.479D-02 0.259D+00 0.757D+00 Coeff: 0.583D-03-0.386D-02-0.169D-01 0.479D-02 0.259D+00 0.757D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.96D-06 DE=-2.79D-09 OVMax= 4.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.16D+00 1.20D+00 6.91D-01 1.03D+00 CP: 9.94D-01 E= -1556.37561536773 Delta-E= -0.000000000594 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37561536773 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-04 0.444D-02-0.222D-01-0.233D-01 0.143D-01 0.336D+00 Coeff-Com: 0.691D+00 Coeff: -0.943D-04 0.444D-02-0.222D-01-0.233D-01 0.143D-01 0.336D+00 Coeff: 0.691D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.19D-06 DE=-5.94D-10 OVMax= 1.62D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.30D-09 CP: 1.00D+00 1.16D+00 1.20D+00 6.88D-01 1.05D+00 CP: 1.07D+00 8.72D-01 E= -1556.37561536762 Delta-E= 0.000000000117 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37561536773 IErMin= 8 ErrMin= 3.87D-08 ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 5.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-04 0.227D-02-0.921D-02-0.107D-01-0.705D-02 0.109D+00 Coeff-Com: 0.312D+00 0.604D+00 Coeff: -0.760D-04 0.227D-02-0.921D-02-0.107D-01-0.705D-02 0.109D+00 Coeff: 0.312D+00 0.604D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=2.56D-07 DE= 1.17D-10 OVMax= 4.41D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37561537 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550700703021D+03 PE=-8.360346349224D+03 EE= 2.902182108859D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 16:59:38 2018, MaxMem= 3087007744 cpu: 14374.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 16:59:38 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.53587792D+02 Leave Link 801 at Wed Mar 14 16:59:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 16:59:38 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 Wed Mar 14 16:59:39 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 16:59:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 16:59:39 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= 61075 NPrTT= 188181 LenC2= 52515 LenP2D= 112281. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 297 Leave Link 701 at Wed Mar 14 17:00:06 2018, MaxMem= 3087007744 cpu: 316.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 17:00:06 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 Wed Mar 14 17:06:00 2018, MaxMem= 3087007744 cpu: 4252.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.09195761D+00 1.48745852D+00 7.05612613D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000007191 -0.000062280 0.000069422 2 6 -0.000068418 -0.000018636 -0.000020155 3 6 -0.000067477 0.000010914 0.000003351 4 6 -0.000083891 -0.000056789 -0.000113144 5 6 -0.000138369 -0.000001870 -0.000054976 6 6 -0.000154838 -0.000072226 -0.000176434 7 6 -0.000153161 -0.000038558 -0.000155478 8 8 0.000023048 -0.000082565 0.000008924 9 14 0.000061129 -0.000045143 -0.000043713 10 1 0.000003391 -0.000001865 0.000001851 11 6 -0.000008101 0.000037061 0.000066345 12 6 0.000053970 -0.000043979 0.000059896 13 6 0.000048958 0.000031829 0.000031966 14 6 0.000059724 0.000073318 0.000064119 15 6 0.000064033 0.000051300 0.000050129 16 6 0.000100573 0.000111586 0.000123092 17 6 0.000109499 0.000089424 0.000108873 18 6 0.000113405 0.000132123 0.000142287 19 1 0.000003155 0.000005866 0.000003808 20 1 0.000002291 0.000001436 0.000001917 21 1 0.000012118 0.000011776 0.000011277 22 1 0.000011076 0.000007427 0.000010629 23 1 0.000020133 0.000009324 0.000016313 24 1 0.000006050 -0.000003999 0.000005340 25 1 0.000006066 -0.000005058 0.000004797 26 6 0.000023305 0.000023376 0.000118363 27 6 0.000046315 -0.000025128 0.000104415 28 1 -0.000014534 -0.000013438 -0.000018058 29 1 -0.000014153 0.000010068 0.000009207 30 1 -0.000002241 -0.000006080 -0.000010940 31 1 -0.000001265 0.000005289 0.000010712 32 1 0.000002875 0.000002519 0.000011861 33 1 0.000002594 -0.000001120 0.000007638 34 1 -0.000002967 0.000003261 0.000003482 35 1 -0.000001031 0.000005481 0.000004478 36 1 -0.000014100 0.000001273 -0.000002302 37 1 -0.000003675 -0.000015667 -0.000024586 38 1 0.000004180 -0.000001084 0.000013599 39 8 0.000004959 0.000009704 -0.000083917 40 8 0.000001210 -0.000072110 -0.000088823 41 6 -0.000024777 -0.000002343 -0.000117549 42 6 -0.000026855 -0.000059168 -0.000112077 43 1 0.000000659 0.000004561 -0.000009339 44 1 -0.000004041 0.000001117 -0.000012062 45 1 -0.000002785 -0.000002221 -0.000013335 46 1 -0.000005229 -0.000008708 -0.000011203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176434 RMS 0.000056172 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 17:06:01 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 Pt 84 Step number 1 out of a maximum of 500 Point Number: 84 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761131 -0.070082 0.366782 2 6 1.630492 1.713292 0.372279 3 6 2.742920 2.490011 0.048714 4 6 0.425833 2.317889 0.716371 5 6 2.648874 3.871118 0.077191 6 6 0.338904 3.703391 0.743427 7 6 1.447038 4.476224 0.427816 8 8 0.420243 -0.707440 0.765044 9 14 -0.896234 -1.181645 -0.384927 10 1 -0.252818 -0.229229 -1.406650 11 6 3.064528 -0.639368 1.483704 12 6 2.490735 -0.713264 -1.165554 13 6 -2.514247 -0.164058 -0.381950 14 6 -3.670575 -0.549762 0.308860 15 6 -2.589905 1.004606 -1.143912 16 6 -4.842560 0.191686 0.234654 17 6 -3.755344 1.759226 -1.220716 18 6 -4.888470 1.350043 -0.531982 19 1 -3.640507 -1.450881 0.906729 20 1 -1.713446 1.327640 -1.696633 21 1 -5.724376 -0.133584 0.774030 22 1 -3.781530 2.660478 -1.821559 23 1 -5.802771 1.927821 -0.593401 24 1 1.840089 -1.530327 -1.488543 25 1 2.497931 0.038026 -1.952999 26 6 3.768035 -1.742441 0.679990 27 6 3.882186 -1.223939 -0.756448 28 1 1.375915 5.556092 0.451689 29 1 3.681709 2.021601 -0.227182 30 1 -0.437034 1.709263 0.958103 31 1 4.740072 -1.980354 1.109163 32 1 3.164472 -2.653536 0.697123 33 1 4.607673 -0.407379 -0.789911 34 1 3.746827 0.190819 1.679886 35 1 2.636822 -0.966063 2.430297 36 1 3.510339 4.475950 -0.173281 37 1 -0.597009 4.176624 1.010230 38 1 4.225618 -1.996287 -1.443130 39 8 -0.434367 -2.493742 -1.359301 40 8 -1.483557 -2.281593 0.811112 41 6 -0.714723 -3.761942 -0.803416 42 6 -0.863016 -3.528276 0.697428 43 1 -1.648013 -4.152436 -1.224310 44 1 0.092240 -4.459410 -1.042050 45 1 -1.465014 -4.303973 1.178044 46 1 0.127131 -3.519128 1.178375 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 22.43828 # 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 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 14 17:06:01 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 1.761327 -0.071527 0.368380 2 6 0 1.627193 1.711595 0.370830 3 6 0 2.738778 2.490137 0.048755 4 6 0 0.420121 2.314204 0.709889 5 6 0 2.641341 3.871094 0.073484 6 6 0 0.329744 3.699542 0.733016 7 6 0 1.436966 4.474221 0.418727 8 8 0 0.421150 -0.711205 0.765514 9 14 0 -0.894676 -1.182687 -0.386124 10 1 0 -0.249894 -0.229240 -1.406143 11 6 0 3.064050 -0.637065 1.487878 12 6 0 2.493918 -0.715882 -1.162024 13 6 0 -2.510881 -0.162206 -0.380166 14 6 0 -3.666564 -0.545686 0.312941 15 6 0 -2.585460 1.007255 -1.141026 16 6 0 -4.836857 0.198776 0.242171 17 6 0 -3.749176 1.764843 -1.214439 18 6 0 -4.881668 1.357941 -0.523294 19 1 0 -3.637331 -1.447421 0.909926 20 1 0 -1.709438 1.328674 -1.695394 21 1 0 -5.718198 -0.124729 0.783384 22 1 0 -3.774533 2.666659 -1.814469 23 1 0 -5.794633 1.938108 -0.581954 24 1 0 1.844151 -1.533528 -1.485330 25 1 0 2.502023 0.034636 -1.950198 26 6 0 3.769388 -1.741143 0.687173 27 6 0 3.885019 -1.225294 -0.750116 28 1 0 1.363151 5.553973 0.439481 29 1 0 3.679516 2.023319 -0.223174 30 1 0 -0.442061 1.704212 0.950567 31 1 0 4.741057 -1.977470 1.118052 32 1 0 3.166472 -2.652647 0.705355 33 1 0 4.610137 -0.408437 -0.784174 34 1 0 3.745361 0.194191 1.682997 35 1 0 2.635735 -0.962196 2.434727 36 1 0 3.502138 4.477345 -0.175842 37 1 0 -0.608141 4.171176 0.995700 38 1 0 4.229697 -1.998760 -1.434911 39 8 0 -0.434067 -2.493162 -1.363321 40 8 0 -1.483569 -2.284746 0.807171 41 6 0 -0.716193 -3.762323 -0.810546 42 6 0 -0.864626 -3.531978 0.690780 43 1 0 -1.649854 -4.150619 -1.232645 44 1 0 0.089952 -4.460248 -1.050584 45 1 0 -1.467796 -4.307984 1.169419 46 1 0 0.125391 -3.525255 1.172032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788161 0.000000 3 C 2.760378 1.394804 0.000000 4 C 2.758110 1.391087 2.417482 0.000000 5 C 4.050389 2.404235 1.384612 2.786169 0.000000 6 C 4.050105 2.401352 2.781065 1.388476 2.409958 7 C 4.557584 2.769582 2.401705 2.405083 1.390494 8 O 1.537198 2.735010 4.016682 3.025920 5.138640 9 Si 2.976290 3.912757 5.184663 3.893350 6.185091 10 H 2.686785 3.232326 4.294636 3.375740 5.230801 11 C 1.808369 2.971289 3.457783 4.038021 4.743700 12 C 1.814944 2.998917 3.435768 4.121421 4.752744 13 C 4.338238 4.604214 5.897272 3.988934 6.558865 14 C 5.448844 5.755218 7.093266 5.003752 7.704217 15 C 4.726164 4.530811 5.653497 3.763976 6.082438 16 C 6.604923 6.639964 7.916943 5.685913 8.332936 17 C 6.020233 5.605467 6.649455 4.624702 6.850821 18 C 6.853308 6.579499 7.725303 5.526676 7.954102 19 H 5.597487 6.163216 7.543258 5.536493 8.270911 20 H 4.273866 3.943225 4.917080 3.360309 5.340610 21 H 7.491218 7.582681 8.882434 6.605509 9.292602 22 H 6.550437 5.904771 6.776871 4.908332 6.795474 23 H 7.876185 7.486161 8.574476 6.358732 8.679383 24 H 2.362318 3.744759 4.398142 4.653158 5.681141 25 H 2.436330 2.994109 3.175114 4.075145 4.339714 26 C 2.630885 4.075595 4.401529 5.259652 5.757284 27 C 2.663134 3.870350 3.969444 5.163833 5.310200 28 H 5.640022 3.852051 3.381140 3.385045 2.144715 29 H 2.901338 2.159176 1.084828 3.402775 2.140114 30 H 2.889136 2.148945 3.398335 1.083224 3.869370 31 H 3.615719 4.885048 5.011191 6.103733 6.301241 32 H 2.958068 4.639816 5.202141 5.675567 6.575274 33 H 3.091538 3.837515 3.549293 5.215480 4.788123 34 H 2.394832 2.917350 2.992545 4.061849 4.162813 35 H 2.414057 3.525051 4.197866 4.314951 5.379237 36 H 4.900902 3.385800 2.140599 3.868144 1.081978 37 H 4.899840 3.381822 3.863220 2.141812 3.391116 38 H 3.613715 4.878571 4.957247 6.141229 6.265247 39 O 3.699035 4.993602 6.074057 5.304583 7.212926 40 O 3.952243 5.083107 6.418949 4.978337 7.446311 41 C 4.598907 6.070494 7.195032 6.366091 8.385917 42 C 4.355949 5.814344 7.047168 5.985714 8.214520 43 H 5.553236 6.904762 8.062364 7.060607 9.190660 44 H 4.905897 6.517298 7.518821 7.007244 8.785464 45 H 5.386694 6.815573 8.072521 6.901360 9.218644 46 H 3.905174 5.506536 6.654057 5.865128 7.889411 6 7 8 9 10 6 C 0.000000 7 C 1.387388 0.000000 8 O 4.411815 5.295356 0.000000 9 Si 5.156339 6.171300 1.811067 0.000000 10 H 4.510800 5.319605 2.323507 1.537934 0.000000 11 C 5.181931 5.469528 2.740844 4.413739 4.418586 12 C 5.269801 5.527486 2.830511 3.507491 2.797306 13 C 4.921527 6.141676 3.195434 1.911423 2.483785 14 C 5.845417 7.159377 4.116021 2.928793 3.837841 15 C 4.388492 5.534672 3.953190 2.867834 2.655951 16 C 6.260196 7.594172 5.361771 4.224214 4.892889 17 C 4.916628 6.074869 5.238573 4.185954 4.032132 18 C 5.849805 7.108005 5.836289 4.729663 4.975127 19 H 6.500785 7.813809 4.127244 3.044994 4.280522 20 H 3.959350 4.925833 3.841430 2.947026 2.154306 21 H 7.155779 8.513500 6.167323 5.074780 5.891290 22 H 4.939799 5.950980 5.972440 5.015098 4.579961 23 H 6.506903 7.728470 6.889884 5.812684 6.010060 24 H 5.882135 6.315401 2.787013 2.971954 2.468291 25 H 5.034876 5.143547 3.501628 3.932653 2.817565 26 C 6.436949 6.644021 3.503941 4.818436 4.777285 27 C 6.252494 6.312181 3.815731 4.793723 4.303487 28 H 2.143130 1.082471 6.343983 7.152761 6.281226 29 H 3.865876 3.383488 4.367158 5.588224 4.681207 30 H 2.150431 3.389181 2.571696 3.213376 3.054382 31 H 7.199751 7.282198 4.515452 5.886910 5.859818 32 H 6.956874 7.339319 3.362975 4.454776 4.690723 33 H 6.123653 5.946120 4.476696 5.573227 4.902944 34 H 4.985619 5.024513 3.565375 5.263744 5.067953 35 H 5.472222 5.920805 2.784538 4.524336 4.859667 36 H 3.390441 2.149061 6.107348 7.170227 6.143560 37 H 1.082159 2.146438 4.995005 5.536730 5.026018 38 H 7.237416 7.289363 4.583088 5.293876 4.816510 39 O 6.582373 7.431076 2.904945 1.698358 2.271805 40 O 6.253424 7.373198 2.470976 1.727797 3.262793 41 C 7.691294 8.601620 3.617573 2.620404 3.613149 42 C 7.329610 8.334900 3.100897 2.584530 3.960184 43 H 8.331127 9.308242 4.484559 3.177344 4.167398 44 H 8.355890 9.154128 4.178902 3.486174 4.259500 45 H 8.218398 9.280534 4.082655 3.537748 4.975234 46 H 7.241008 8.141211 2.858602 2.992660 4.201374 11 12 13 14 15 11 C 0.000000 12 C 2.711687 0.000000 13 C 5.898724 5.095673 0.000000 14 C 6.833007 6.336879 1.401092 0.000000 15 C 6.444524 5.363742 1.397179 2.386302 0.000000 16 C 8.042061 7.519882 2.434702 1.388819 2.763270 17 C 7.713088 6.718108 2.437806 2.770967 1.390527 18 C 8.435597 7.688172 2.819922 2.408228 2.403569 19 H 6.774896 6.513090 2.141262 1.081837 3.367235 20 H 6.064944 4.704562 2.143562 3.372978 1.085379 21 H 8.825342 8.460078 3.412057 2.146561 3.846920 22 H 8.281685 7.152674 3.414164 3.854438 2.149661 23 H 9.454733 8.722398 3.903212 3.390981 3.387896 24 H 3.336430 1.093283 4.697682 5.880271 5.118161 25 H 3.547876 1.088375 5.256706 6.596214 5.242445 26 C 1.535454 2.469314 6.563081 7.540726 7.161012 27 C 2.455325 1.537637 6.494194 7.656263 6.855959 28 H 6.505470 6.569211 6.953750 7.906952 6.225927 29 H 3.222443 3.128946 6.566748 7.800775 6.412859 30 H 4.250070 4.351997 3.087780 3.983218 3.074845 31 H 2.178489 3.440928 7.624334 8.566581 8.227386 32 H 2.164579 2.773173 6.293885 7.161260 7.063195 33 H 2.757694 2.171560 7.136719 8.350226 7.342216 34 H 1.092357 3.238594 6.597290 7.573712 6.979647 35 H 1.088893 3.607964 5.920411 6.662914 6.627641 36 H 5.396025 5.381327 7.597604 8.766986 7.073327 37 H 6.070124 6.177531 4.928653 5.662941 4.299510 38 H 3.428650 2.175585 7.065467 8.216894 7.454452 39 O 4.879677 3.431084 3.273089 4.129353 4.114709 40 O 4.884572 4.707384 2.640136 2.834442 3.980818 41 C 5.416662 4.439499 4.045613 4.507069 5.133445 42 C 4.944733 4.758476 3.900314 4.112366 5.188586 43 H 6.478210 5.382681 4.168397 4.410385 5.242845 44 H 5.468617 4.451038 5.068231 5.594140 6.087659 45 H 5.840778 5.833867 4.547166 4.441060 5.902465 46 H 4.132447 4.353196 4.546357 4.898448 5.765640 16 17 18 19 20 16 C 0.000000 17 C 2.399443 0.000000 18 C 1.389823 1.387727 0.000000 19 H 2.143531 3.852801 3.387115 0.000000 20 H 3.848581 2.140582 3.381969 4.267454 0.000000 21 H 1.083665 3.382133 2.146043 2.468913 4.932228 22 H 3.383599 1.083490 2.146072 4.936274 2.463533 23 H 2.149835 2.148011 1.083301 4.282693 4.277847 24 H 7.114843 6.499072 7.383951 5.982584 4.567748 25 H 7.661108 6.527821 7.635842 6.933142 4.413147 26 C 8.833389 8.510985 9.268782 7.415887 6.716989 27 C 8.892903 8.212030 9.142174 7.706544 6.222078 28 H 8.194947 6.574865 7.584944 8.616592 5.643726 29 H 8.722047 7.498992 8.592244 8.177175 5.629457 30 H 4.699190 3.953218 4.690658 4.488228 2.957767 31 H 9.861017 9.567104 10.315805 8.397718 7.775279 32 H 8.508726 8.427693 9.075623 6.912753 6.737137 33 H 9.521963 8.647912 9.658287 8.483524 6.617016 34 H 8.702325 8.187196 8.980404 7.602413 6.515782 35 H 7.873676 7.843484 8.405014 6.473934 6.417672 36 H 9.381883 7.811397 8.952073 9.340973 6.275643 37 H 5.850624 4.532246 5.337103 6.383728 4.066283 38 H 9.478616 8.824723 9.752715 8.227537 6.812709 39 O 5.404507 5.398400 5.942878 4.064742 4.042683 40 O 4.210897 5.061527 5.156199 2.313086 4.401211 41 C 5.811918 6.317569 6.606875 4.105100 5.261915 42 C 5.467942 6.325093 6.443749 3.475816 5.480281 43 H 5.590108 6.276956 6.425888 3.980949 5.499122 44 H 6.902982 7.315566 7.671138 5.178162 6.096327 45 H 5.702740 6.911345 6.828067 3.599588 6.327516 46 H 6.273513 6.978012 7.196553 4.306295 5.928690 21 22 23 24 25 21 H 0.000000 22 H 4.280014 0.000000 23 H 2.474932 2.476022 0.000000 24 H 8.020031 7.022785 8.439156 0.000000 25 H 8.664288 6.807431 8.621473 1.762962 0.000000 26 C 9.624777 9.088326 10.325602 2.910225 3.422766 27 C 9.786962 8.657302 10.184844 2.191048 2.222678 28 H 9.083580 6.309728 8.084038 7.359954 6.121330 29 H 9.692486 7.649114 9.481323 4.196756 2.885127 30 H 5.586644 4.435887 5.572553 4.652238 4.457528 31 H 10.627355 10.133257 11.367610 3.920045 4.298372 32 H 9.237630 9.100663 10.150546 2.792858 3.836005 33 H 10.450465 8.990017 10.668008 3.067267 2.449504 34 H 9.511570 8.654142 9.959053 4.078960 3.843365 35 H 8.556662 8.503869 9.411866 4.039786 4.498791 36 H 10.349580 7.675521 9.645860 6.371364 4.887355 37 H 6.679263 4.492956 5.863044 6.686770 5.955032 38 H 10.363081 9.272427 10.803410 2.431011 2.717550 39 O 6.175748 6.163279 6.998740 2.475088 3.918521 40 O 4.753769 6.052927 6.192531 4.110183 5.372853 41 C 6.386921 7.189793 7.637914 3.460957 5.106135 42 C 5.930858 7.291565 7.473062 4.008332 5.570442 43 H 6.068244 7.164361 7.394268 4.372767 5.938798 44 H 7.476280 8.143130 8.705568 3.439754 5.179900 45 H 5.976166 7.929077 7.797595 5.070926 6.659565 46 H 6.772161 7.903695 8.244483 3.739343 5.298067 26 27 28 29 30 26 C 0.000000 27 C 1.531428 0.000000 28 H 7.685704 7.330308 0.000000 29 H 3.874014 3.297481 4.274363 0.000000 30 H 5.447582 5.495266 4.282599 4.297313 0.000000 31 H 1.088876 2.188293 8.282110 4.351100 6.359839 32 H 1.093013 2.161491 8.406620 4.794792 5.662496 33 H 2.155881 1.092800 6.898593 2.663496 5.744329 34 H 2.176640 2.820369 5.995708 2.642638 4.511222 35 H 2.223933 3.431204 6.932599 4.131249 4.334200 36 H 6.283774 5.744256 2.472452 2.460884 4.951341 37 H 7.362980 7.235900 2.471336 4.948025 2.472960 38 H 2.186662 1.089035 8.293021 4.236522 6.420890 39 O 4.736991 4.542907 8.440170 6.214507 4.792921 40 O 5.282372 5.689404 8.347726 6.802828 4.125177 41 C 5.142836 5.254647 9.627025 7.289782 5.749755 42 C 4.968016 5.473217 9.358453 7.235044 5.259633 43 H 6.233735 6.278947 10.298219 8.218195 6.364293 44 H 4.894034 4.995772 10.204212 7.456957 6.502939 45 H 5.852293 6.468402 10.286168 8.277652 6.102993 46 H 4.086178 4.808251 9.192446 6.735360 5.264825 31 32 33 34 35 31 H 0.000000 32 H 1.762244 0.000000 33 H 2.469305 3.056033 0.000000 34 H 2.454931 3.065189 2.682896 0.000000 35 H 2.682685 2.475891 3.816574 1.770197 0.000000 36 H 6.698786 7.192077 5.046642 4.675452 6.095436 37 H 8.150752 7.803625 7.167373 5.936478 6.240596 38 H 2.603759 2.477651 1.759920 3.842521 4.311529 39 O 5.762383 4.155566 5.488668 5.828339 5.117881 40 O 6.239955 4.665682 6.571618 5.852684 4.622417 41 C 6.056961 4.313284 6.294366 6.463531 5.441317 42 C 5.832902 4.125916 6.473409 6.010059 4.679493 43 H 7.147874 5.403402 7.307020 7.515763 6.479347 44 H 5.700873 3.976898 6.076201 6.519071 5.555607 45 H 6.632028 4.942867 7.480926 6.907268 5.443737 46 H 4.868565 3.198031 5.801227 5.215319 3.803353 36 37 38 39 40 36 H 0.000000 37 H 4.284933 0.000000 38 H 6.637359 8.208572 0.000000 39 O 8.092700 7.071682 4.690443 0.000000 40 O 8.458692 6.517733 6.144113 2.419903 0.000000 41 C 9.278433 8.137236 5.287894 1.412772 2.321446 42 C 9.163456 7.713452 5.729001 2.341762 1.397220 43 H 10.104535 8.677728 6.264227 2.059704 2.769474 44 H 9.606704 8.898095 4.831575 2.059569 3.264970 45 H 10.182926 8.524397 6.676562 3.282825 2.055471 46 H 8.789813 7.733319 5.096240 2.793962 2.064156 41 42 43 44 45 41 C 0.000000 42 C 1.526130 0.000000 43 H 1.095748 2.167686 0.000000 44 H 1.092972 2.192089 1.776497 0.000000 45 H 2.186987 1.093204 2.414087 2.716280 0.000000 46 H 2.166814 1.100810 3.053694 2.411533 1.775082 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2807173 0.2034761 0.1302900 Leave Link 202 at Wed Mar 14 17:06:02 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2351.5515720026 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036749724 Hartrees. Nuclear repulsion after empirical dispersion term = 2351.5478970302 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3712 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 = 271 GePol: Fraction of low-weight points (<1% of avg) = 7.30% GePol: Cavity surface area = 397.019 Ang**2 GePol: Cavity volume = 504.011 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083782428 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2351.5395187873 Hartrees. Leave Link 301 at Wed Mar 14 17:06:02 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= 61075 NPrTT= 188181 LenC2= 52522 LenP2D= 112310. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.67D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 17:06:05 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 17:06:06 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 0.000071 0.000055 Rot= 1.000000 0.000058 -0.000002 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= -1555.75294328290 Leave Link 401 at Wed Mar 14 17:06:16 2018, MaxMem= 3087007744 cpu: 120.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1801. Iteration 1 A*A^-1 deviation from orthogonality is 7.71D-15 for 2249 627. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-09 for 3479 3420. Iteration 2 A*A^-1 deviation from unit magnitude is 1.01D-14 for 526. Iteration 2 A*A^-1 deviation from orthogonality is 1.41D-14 for 2249 627. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 156. Iteration 2 A^-1*A deviation from orthogonality is 9.44D-16 for 2199 679. E= -1556.37558881252 DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37558881252 IErMin= 1 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-05 BMatP= 5.78D-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= 0.692 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=6.40D-04 OVMax= 1.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1556.37566337557 Delta-E= -0.000074563046 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37566337557 IErMin= 2 ErrMin= 5.89D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 5.78D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=9.69D-05 DE=-7.46D-05 OVMax= 3.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.14D+00 E= -1556.37566750795 Delta-E= -0.000004132383 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37566750795 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.970D-01 0.925D+00 Coeff: -0.224D-01 0.970D-01 0.925D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.75D-07 MaxDP=8.22D-05 DE=-4.13D-06 OVMax= 9.96D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.22D-07 CP: 1.00D+00 1.16D+00 1.05D+00 E= -1556.37566766690 Delta-E= -0.000000158949 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37566766690 IErMin= 4 ErrMin= 7.12D-06 ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-02-0.114D+00 0.525D+00 0.586D+00 Coeff: 0.338D-02-0.114D+00 0.525D+00 0.586D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=5.73D-05 DE=-1.59D-07 OVMax= 5.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 1.16D+00 1.18D+00 6.39D-01 E= -1556.37566776927 Delta-E= -0.000000102368 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37566776927 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.433D-01 0.102D+00 0.181D+00 0.758D+00 Coeff: 0.259D-02-0.433D-01 0.102D+00 0.181D+00 0.758D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.21D-08 MaxDP=4.69D-06 DE=-1.02D-07 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 1.16D+00 1.20D+00 6.82D-01 9.71D-01 E= -1556.37566777221 Delta-E= -0.000000002942 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37566777221 IErMin= 6 ErrMin= 4.52D-07 ErrMax= 4.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.366D-02-0.174D-01 0.347D-02 0.260D+00 0.757D+00 Coeff: 0.574D-03-0.366D-02-0.174D-01 0.347D-02 0.260D+00 0.757D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.97D-06 DE=-2.94D-09 OVMax= 4.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.16D+00 1.20D+00 6.91D-01 1.04D+00 CP: 9.89D-01 E= -1556.37566777246 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37566777246 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-04 0.448D-02-0.224D-01-0.235D-01 0.151D-01 0.337D+00 Coeff-Com: 0.690D+00 Coeff: -0.967D-04 0.448D-02-0.224D-01-0.235D-01 0.151D-01 0.337D+00 Coeff: 0.690D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.20D-06 DE=-2.47D-10 OVMax= 1.62D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.27D-09 CP: 1.00D+00 1.16D+00 1.20D+00 6.89D-01 1.06D+00 CP: 1.07D+00 8.71D-01 E= -1556.37566777271 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 3.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37566777271 IErMin= 8 ErrMin= 3.83D-08 ErrMax= 3.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-04 0.227D-02-0.926D-02-0.107D-01-0.682D-02 0.109D+00 Coeff-Com: 0.311D+00 0.605D+00 Coeff: -0.766D-04 0.227D-02-0.926D-02-0.107D-01-0.682D-02 0.109D+00 Coeff: 0.311D+00 0.605D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=2.54D-07 DE=-2.56D-10 OVMax= 4.50D-07 Error on total polarization charges = 0.01678 SCF Done: E(RM062X) = -1556.37566777 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550700927567D+03 PE=-8.361249981867D+03 EE= 2.902633867740D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 17:26:17 2018, MaxMem= 3087007744 cpu: 14339.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 17:26:19 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.53949012D+02 Leave Link 801 at Wed Mar 14 17:26:43 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 17:26:44 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 Wed Mar 14 17:26:45 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 17:26:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 17:26:45 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= 61075 NPrTT= 188181 LenC2= 52522 LenP2D= 112310. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 298 Leave Link 701 at Wed Mar 14 17:27:12 2018, MaxMem= 3087007744 cpu: 315.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 17:27:12 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 Mar 14 17:33:06 2018, MaxMem= 3087007744 cpu: 4243.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.08770641D+00 1.48703953D+00 7.07280912D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000006500 -0.000060718 0.000068266 2 6 -0.000064165 -0.000019267 -0.000019867 3 6 -0.000067016 0.000011227 -0.000001307 4 6 -0.000082263 -0.000054263 -0.000104222 5 6 -0.000133421 -0.000003682 -0.000058581 6 6 -0.000147944 -0.000071342 -0.000165301 7 6 -0.000150171 -0.000036880 -0.000149841 8 8 0.000021973 -0.000079835 0.000007128 9 14 0.000058938 -0.000044629 -0.000046067 10 1 0.000003257 -0.000001955 0.000001803 11 6 -0.000009281 0.000035843 0.000065460 12 6 0.000053167 -0.000042484 0.000059345 13 6 0.000046653 0.000029948 0.000031243 14 6 0.000060395 0.000075277 0.000065642 15 6 0.000060568 0.000047706 0.000042686 16 6 0.000101068 0.000111085 0.000126251 17 6 0.000104424 0.000083841 0.000102917 18 6 0.000112630 0.000131134 0.000138694 19 1 0.000003436 0.000005670 0.000004602 20 1 0.000001068 0.000001246 0.000003012 21 1 0.000013353 0.000012125 0.000011215 22 1 0.000010375 0.000007339 0.000009406 23 1 0.000020655 0.000009031 0.000015943 24 1 0.000006065 -0.000003793 0.000005277 25 1 0.000006044 -0.000004921 0.000004807 26 6 0.000021937 0.000022729 0.000116823 27 6 0.000045028 -0.000024727 0.000103340 28 1 -0.000014285 -0.000013280 -0.000017373 29 1 -0.000012385 0.000008923 0.000007653 30 1 -0.000003174 -0.000005814 -0.000010148 31 1 -0.000001581 0.000005181 0.000010447 32 1 0.000002720 0.000002523 0.000011653 33 1 0.000002573 -0.000000879 0.000007642 34 1 -0.000003025 0.000003260 0.000003403 35 1 -0.000001163 0.000005305 0.000004451 36 1 -0.000013340 0.000001061 -0.000003120 37 1 -0.000004701 -0.000014558 -0.000022427 38 1 0.000003982 -0.000001004 0.000013469 39 8 0.000004215 0.000008466 -0.000083134 40 8 0.000000838 -0.000070533 -0.000088873 41 6 -0.000025390 -0.000002113 -0.000116031 42 6 -0.000027049 -0.000057621 -0.000110922 43 1 0.000000740 0.000004624 -0.000009092 44 1 -0.000004148 0.000001220 -0.000011885 45 1 -0.000002714 -0.000001904 -0.000013147 46 1 -0.000005385 -0.000008565 -0.000011241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165301 RMS 0.000054748 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 17:33:06 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 Pt 85 Step number 1 out of a maximum of 500 Point Number: 85 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761327 -0.071527 0.368380 2 6 1.627193 1.711595 0.370830 3 6 2.738778 2.490137 0.048755 4 6 0.420121 2.314204 0.709889 5 6 2.641341 3.871094 0.073484 6 6 0.329744 3.699542 0.733016 7 6 1.436966 4.474221 0.418727 8 8 0.421150 -0.711205 0.765514 9 14 -0.894676 -1.182687 -0.386124 10 1 -0.249894 -0.229240 -1.406143 11 6 3.064050 -0.637065 1.487878 12 6 2.493918 -0.715882 -1.162024 13 6 -2.510881 -0.162206 -0.380166 14 6 -3.666564 -0.545686 0.312941 15 6 -2.585460 1.007255 -1.141026 16 6 -4.836857 0.198776 0.242171 17 6 -3.749176 1.764843 -1.214439 18 6 -4.881668 1.357941 -0.523294 19 1 -3.637331 -1.447421 0.909926 20 1 -1.709438 1.328674 -1.695394 21 1 -5.718198 -0.124729 0.783384 22 1 -3.774533 2.666659 -1.814469 23 1 -5.794633 1.938108 -0.581954 24 1 1.844151 -1.533528 -1.485330 25 1 2.502023 0.034636 -1.950198 26 6 3.769388 -1.741143 0.687173 27 6 3.885019 -1.225294 -0.750116 28 1 1.363151 5.553973 0.439481 29 1 3.679516 2.023319 -0.223174 30 1 -0.442061 1.704212 0.950567 31 1 4.741057 -1.977470 1.118052 32 1 3.166472 -2.652647 0.705355 33 1 4.610137 -0.408437 -0.784174 34 1 3.745361 0.194191 1.682997 35 1 2.635735 -0.962196 2.434727 36 1 3.502138 4.477345 -0.175842 37 1 -0.608141 4.171176 0.995700 38 1 4.229697 -1.998760 -1.434911 39 8 -0.434067 -2.493162 -1.363321 40 8 -1.483569 -2.284746 0.807171 41 6 -0.716193 -3.762323 -0.810546 42 6 -0.864626 -3.531978 0.690780 43 1 -1.649854 -4.150619 -1.232645 44 1 0.089952 -4.460248 -1.050584 45 1 -1.467796 -4.307984 1.169419 46 1 0.125391 -3.525255 1.172032 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 22.70740 # 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 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 14 17:33:06 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 1.761495 -0.072963 0.369984 2 6 0 1.623897 1.709897 0.369393 3 6 0 2.734557 2.490246 0.048511 4 6 0 0.414534 2.310516 0.703762 5 6 0 2.633768 3.871038 0.069520 6 6 0 0.320755 3.695673 0.723003 7 6 0 1.426982 4.472183 0.409723 8 8 0 0.422015 -0.714956 0.765921 9 14 0 -0.893134 -1.183742 -0.387407 10 1 0 -0.246976 -0.229295 -1.405729 11 6 0 3.063488 -0.634760 1.492107 12 6 0 2.497134 -0.718484 -1.158451 13 6 0 -2.507517 -0.160356 -0.378438 14 6 0 -3.662423 -0.541417 0.317280 15 6 0 -2.581118 1.009731 -1.138442 16 6 0 -4.830987 0.206092 0.250021 17 6 0 -3.743085 1.770301 -1.208417 18 6 0 -4.874804 1.365885 -0.514534 19 1 0 -3.633952 -1.443637 0.913568 20 1 0 -1.705625 1.329403 -1.694664 21 1 0 -5.711743 -0.115487 0.793334 22 1 0 -3.767693 2.672542 -1.807839 23 1 0 -5.786405 1.948466 -0.570374 24 1 0 1.848250 -1.536703 -1.482099 25 1 0 2.506193 0.031261 -1.947352 26 6 0 3.770680 -1.739841 0.694444 27 6 0 3.887855 -1.226651 -0.743686 28 1 0 1.350509 5.551804 0.427382 29 1 0 3.677147 2.025018 -0.219715 30 1 0 -0.446903 1.699168 0.943609 31 1 0 4.741961 -1.974583 1.127066 32 1 0 3.168404 -2.651746 0.713657 33 1 0 4.612612 -0.409504 -0.778314 34 1 0 3.743804 0.197565 1.686176 35 1 0 2.634528 -0.958320 2.439196 36 1 0 3.493832 4.478697 -0.178906 37 1 0 -0.619003 4.165706 0.981840 38 1 0 4.233793 -2.001236 -1.426575 39 8 0 -0.433789 -2.492600 -1.367419 40 8 0 -1.483604 -2.287908 0.803137 41 6 0 -0.717726 -3.762709 -0.817772 42 6 0 -0.866285 -3.535690 0.684030 43 1 0 -1.651772 -4.148768 -1.241066 44 1 0 0.087576 -4.461110 -1.059229 45 1 0 -1.470638 -4.311988 1.160696 46 1 0 0.123605 -3.531416 1.165571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788162 0.000000 3 C 2.760477 1.394802 0.000000 4 C 2.758022 1.391080 2.417470 0.000000 5 C 4.050468 2.404225 1.384626 2.786125 0.000000 6 C 4.050059 2.401360 2.781086 1.388462 2.409943 7 C 4.557613 2.769589 2.401729 2.405060 1.390484 8 O 1.537247 2.735264 4.016945 3.026120 5.138889 9 Si 2.975656 3.909136 5.181540 3.887221 6.180504 10 H 2.685433 3.226715 4.289551 3.367222 5.223771 11 C 1.808303 2.971587 3.458009 4.038947 4.744538 12 C 1.814931 2.998980 3.436433 4.120667 4.752925 13 C 4.335002 4.596268 5.889594 3.976776 6.548712 14 C 5.444366 5.745983 7.084107 4.990438 7.692410 15 C 4.722909 4.521720 5.644216 3.749625 6.069703 16 C 6.599476 6.628816 7.905404 5.670094 8.317871 17 C 6.015761 5.594428 6.637622 4.608043 6.834506 18 C 6.847855 6.567555 7.712559 5.509416 7.936974 19 H 5.593306 6.155151 7.535360 5.525208 8.260902 20 H 4.272039 3.935838 4.909320 3.348149 5.329408 21 H 7.485341 7.571220 8.870433 6.589748 9.277060 22 H 6.546192 5.893748 6.764504 4.891853 6.777874 23 H 7.870276 7.473463 8.560568 6.340832 8.660546 24 H 2.362260 3.744164 4.398252 4.651303 5.680513 25 H 2.436285 2.993922 3.175252 4.074119 4.339117 26 C 2.630699 4.076154 4.402774 5.260151 5.758912 27 C 2.663205 3.871403 3.971523 5.164360 5.312295 28 H 5.640054 3.852058 3.381164 3.385023 2.144713 29 H 2.901550 2.159208 1.084830 3.402787 2.140114 30 H 2.889034 2.148965 3.398336 1.083211 3.869314 31 H 3.615593 4.885877 5.012749 6.104743 6.303505 32 H 2.957638 4.639823 5.202954 5.675204 6.576281 33 H 3.092041 3.839467 3.552363 5.217175 4.791419 34 H 2.394806 2.918059 2.992810 4.063709 4.164152 35 H 2.414059 3.524889 4.197379 4.315714 5.379412 36 H 4.901008 3.385785 2.140597 3.868098 1.081976 37 H 4.899740 3.381818 3.863241 2.141788 3.391118 38 H 3.613602 4.879505 4.959536 6.141358 6.267534 39 O 3.700336 4.991149 6.072234 5.298997 7.209064 40 O 3.952755 5.082042 6.418185 4.975772 7.444701 41 C 4.601252 6.069759 7.195008 6.362479 8.384146 42 C 4.358249 5.815169 7.048535 5.984899 8.215085 43 H 5.555003 6.902720 8.060980 7.055092 9.186990 44 H 4.909224 6.517865 7.520301 7.004995 8.785321 45 H 5.388992 6.816554 8.074094 6.900740 9.219476 46 H 3.908521 5.509641 6.657725 5.867374 7.892945 6 7 8 9 10 6 C 0.000000 7 C 1.387390 0.000000 8 O 4.412001 5.295588 0.000000 9 Si 5.149294 6.165050 1.810950 0.000000 10 H 4.501022 5.310546 2.323677 1.538008 0.000000 11 C 5.183315 5.470884 2.740649 4.414613 4.418260 12 C 5.268898 5.526972 2.830078 3.507833 2.798319 13 C 4.907266 6.128777 3.193633 1.911448 2.483974 14 C 5.829516 7.144703 4.112667 2.928844 3.838158 15 C 4.370370 5.518175 3.952208 2.867868 2.656096 16 C 6.240299 7.575434 5.358032 4.224292 4.893284 17 C 4.894102 6.053770 5.236656 4.186006 4.032381 18 C 5.826941 7.086313 5.833159 4.729741 4.975502 19 H 6.487567 7.801528 4.123547 3.045023 4.280814 20 H 3.943420 4.911083 3.841969 2.947025 2.154223 21 H 7.135889 8.494425 6.163043 5.074871 5.891732 22 H 4.916032 5.927979 5.971016 5.015142 4.580153 23 H 6.482511 7.704718 6.886506 5.812770 6.010468 24 H 5.879922 6.313729 2.786218 2.972897 2.470854 25 H 5.033374 5.142207 3.501783 3.932567 2.818011 26 C 6.437982 6.645542 3.502721 4.819835 4.778497 27 C 6.253372 6.313712 3.814812 4.794437 4.304631 28 H 2.143130 1.082470 6.344210 7.146006 6.271631 29 H 3.865899 3.383497 4.367473 5.586746 4.678386 30 H 2.150348 3.389113 2.571884 3.206540 3.046035 31 H 7.201538 7.284536 4.514314 5.888409 5.860936 32 H 6.956934 7.339979 3.361033 4.456845 4.693067 33 H 6.125886 5.948995 4.476502 5.573643 4.903236 34 H 4.988159 5.026863 3.565648 5.263929 5.066400 35 H 5.473438 5.921764 2.784653 4.526025 4.859834 36 H 3.390425 2.149045 6.107601 7.166042 6.137094 37 H 1.082161 2.146462 4.995118 5.528705 5.015468 38 H 7.237909 7.290770 4.581616 5.294672 4.818454 39 O 6.575251 7.424884 2.905780 1.698390 2.271325 40 O 6.250231 7.370558 2.471224 1.727783 3.262855 41 C 7.686345 8.597672 3.618824 2.620506 3.612798 42 C 7.328247 8.334288 3.102090 2.584639 3.960162 43 H 8.323682 9.301861 4.485493 3.177364 4.166873 44 H 8.352475 9.151806 4.180512 3.486298 4.259136 45 H 8.217256 9.280184 4.083701 3.537804 4.975165 46 H 7.243311 8.144182 2.860282 2.992837 4.201537 11 12 13 14 15 11 C 0.000000 12 C 2.711682 0.000000 13 C 5.895769 5.095730 0.000000 14 C 6.828383 6.336346 1.401085 0.000000 15 C 6.440940 5.364305 1.397185 2.386295 0.000000 16 C 8.035704 7.519308 2.434699 1.388825 2.763254 17 C 7.707566 6.718399 2.437813 2.770974 1.390515 18 C 8.428859 7.687957 2.819926 2.408232 2.403560 19 H 6.770870 6.512244 2.141248 1.081837 3.367227 20 H 6.062827 4.705799 2.143563 3.372972 1.085385 21 H 8.818311 8.459240 3.412056 2.146568 3.846906 22 H 8.276045 7.153239 3.414168 3.854445 2.149650 23 H 9.447088 8.722125 3.903213 3.390979 3.387888 24 H 3.337095 1.093289 4.699479 5.881826 5.120715 25 H 3.547399 1.088377 5.256947 6.596085 5.243326 26 C 1.535445 2.469475 6.562134 7.538534 7.159955 27 C 2.455338 1.537650 6.493934 7.655187 6.856008 28 H 6.507035 6.568571 6.939920 7.891068 6.208053 29 H 3.222007 3.130568 6.561335 7.793859 6.406305 30 H 4.250990 4.350983 3.074373 3.968889 3.060251 31 H 2.178453 3.441020 7.623182 8.564076 8.225944 32 H 2.164538 2.773606 6.294106 7.160364 7.063546 33 H 2.757778 2.171456 7.135700 8.348290 7.341231 34 H 1.092364 3.238090 6.593160 7.567838 6.974433 35 H 1.088887 3.608249 5.917469 6.657923 6.623872 36 H 5.396752 5.381784 7.587939 8.755554 7.061122 37 H 6.071704 6.176282 4.912398 5.644560 4.278512 38 H 3.428641 2.175621 7.066307 8.217197 7.456001 39 O 4.884609 3.432414 3.273804 4.131513 4.114581 40 O 4.887087 4.707143 2.640264 2.834350 3.981041 41 C 5.423761 4.440573 4.046395 4.509580 5.133346 42 C 4.950909 4.758569 3.900687 4.113218 5.188729 43 H 6.484764 5.383967 4.169395 4.414084 5.242549 44 H 5.477802 4.452310 5.068971 5.596540 6.087553 45 H 5.847232 5.833946 4.547537 4.442126 5.902533 46 H 4.140066 4.352850 4.546517 4.898337 5.765936 16 17 18 19 20 16 C 0.000000 17 C 2.399442 0.000000 18 C 1.389814 1.387737 0.000000 19 H 2.143547 3.852808 3.387123 0.000000 20 H 3.848573 2.140577 3.381972 4.267443 0.000000 21 H 1.083667 3.382132 2.146031 2.468939 4.932223 22 H 3.383601 1.083490 2.146086 4.936281 2.463525 23 H 2.149822 2.148022 1.083298 4.282698 4.277854 24 H 7.116866 6.501861 7.386518 5.983512 4.570533 25 H 7.661150 6.528688 7.636315 6.932645 4.414571 26 C 8.830223 8.508739 9.265611 7.413793 6.716994 27 C 8.891480 8.211513 9.141003 7.705267 6.222924 28 H 8.174288 6.551359 7.560664 8.603338 5.627762 29 H 8.713063 7.490143 8.582379 8.171172 5.624374 30 H 4.683005 3.937142 4.673710 4.476093 2.946454 31 H 9.857276 9.564238 10.311923 8.395440 7.774950 32 H 8.507200 8.427191 9.074305 6.911695 6.738376 33 H 9.519348 8.646052 9.655705 8.481610 6.616919 34 H 8.694231 8.179588 8.971538 7.597483 6.512097 35 H 7.866528 7.837372 8.397411 6.469692 6.415559 36 H 9.367056 7.795400 8.935116 9.331283 6.264976 37 H 5.827084 4.505005 5.309423 6.368619 4.048337 38 H 9.479109 8.826249 9.753761 8.227308 6.814815 39 O 5.406885 5.398986 5.944571 4.067464 4.041331 40 O 4.210813 5.061686 5.156229 2.312787 4.401504 41 C 5.814678 6.318196 6.608761 4.108529 5.260654 42 C 5.468835 6.325415 6.444394 3.476974 5.480128 43 H 5.594243 6.277741 6.428622 3.986128 5.497181 44 H 6.905735 7.316194 7.673055 5.181393 6.095029 45 H 5.703887 6.911653 6.828835 3.601171 6.327210 46 H 6.273371 6.978203 7.196555 4.305991 5.929130 21 22 23 24 25 21 H 0.000000 22 H 4.280016 0.000000 23 H 2.474909 2.476046 0.000000 24 H 8.021904 7.025857 8.441895 0.000000 25 H 8.664143 6.808633 8.622002 1.762912 0.000000 26 C 9.621053 9.086122 10.321881 2.911073 3.422691 27 C 9.785162 8.656994 10.183452 2.191204 2.222643 28 H 9.062423 6.283499 8.056991 7.358043 6.119752 29 H 9.682937 7.639834 9.470355 4.198135 2.886335 30 H 5.570826 4.421037 5.555589 4.650016 4.456494 31 H 10.622973 10.130334 11.363015 3.920848 4.298152 32 H 9.235582 9.100298 10.148856 2.794185 3.836407 33 H 10.447432 8.988239 10.665027 3.067180 2.449066 34 H 9.502765 8.646169 9.948997 4.079066 3.842116 35 H 8.548653 8.497582 9.403139 4.040955 4.498615 36 H 10.334137 7.658026 9.626947 6.371129 4.886974 37 H 6.655835 4.463866 5.833315 6.683996 5.953205 38 H 10.363288 9.274338 10.804517 2.430986 2.717877 39 O 6.178699 6.163406 7.000631 2.476811 3.917868 40 O 4.753596 6.053125 6.192535 4.109485 5.372356 41 C 6.390470 7.189923 7.640041 3.461309 5.105273 42 C 5.931964 7.291757 7.473758 4.007089 5.569642 43 H 6.073673 7.164400 7.397383 4.373915 5.938026 44 H 7.479875 8.143249 8.707771 3.439614 5.178790 45 H 5.977671 7.929207 7.798444 5.069673 6.658750 46 H 6.771885 7.903953 8.244442 3.736768 5.297139 26 27 28 29 30 26 C 0.000000 27 C 1.531441 0.000000 28 H 7.687434 7.331915 0.000000 29 H 3.875384 3.300348 4.274365 0.000000 30 H 5.447648 5.495226 4.282521 4.297358 0.000000 31 H 1.088877 2.188290 8.284806 4.352523 6.360379 32 H 1.093013 2.161563 8.407433 4.796053 5.661606 33 H 2.155844 1.092795 6.901610 2.667214 5.745451 34 H 2.176648 2.820172 5.998358 2.641296 4.513119 35 H 2.223910 3.431263 6.933817 4.130032 4.335232 36 H 6.285666 5.746758 2.472443 2.460856 4.951284 37 H 7.363925 7.236485 2.471370 4.948048 2.472830 38 H 2.186670 1.089033 8.294510 4.239940 6.420255 39 O 4.742941 4.546238 8.433117 6.214973 4.786642 40 O 5.283909 5.689596 8.344728 6.803007 4.122046 41 C 5.150202 5.258179 9.622274 7.291801 5.745251 42 C 4.972588 5.474658 9.357489 7.237472 5.258042 43 H 6.241163 6.282804 10.290700 8.219256 6.357898 44 H 4.903665 5.000341 10.201149 7.460540 6.499696 45 H 5.857025 6.469885 10.285475 8.280269 6.101570 46 H 4.090581 4.809031 9.195385 6.739483 5.266285 31 32 33 34 35 31 H 0.000000 32 H 1.762254 0.000000 33 H 2.469144 3.056037 0.000000 34 H 2.455025 3.065200 2.682735 0.000000 35 H 2.682490 2.475925 3.816593 1.770198 0.000000 36 H 6.701359 7.193455 5.050294 4.676442 6.095409 37 H 8.152557 7.803463 7.169413 5.939387 6.242195 38 H 2.603849 2.477662 1.759931 3.842399 4.311555 39 O 5.768812 4.163172 5.491129 5.832127 5.124344 40 O 6.241856 4.667072 6.572157 5.855180 4.626393 41 C 6.065309 4.322212 6.297463 6.469835 5.450692 42 C 5.838302 4.130491 6.475323 6.016179 4.688192 43 H 7.156463 5.412588 7.310181 7.521409 6.488116 44 H 5.711917 3.988536 6.080326 6.527518 5.567358 45 H 6.637845 4.947419 7.482985 6.913942 5.452893 46 H 4.873851 3.201382 5.803120 5.223233 3.814142 36 37 38 39 40 36 H 0.000000 37 H 4.284939 0.000000 38 H 6.640313 8.208609 0.000000 39 O 8.089360 7.063028 4.693747 0.000000 40 O 8.457318 6.513724 6.143487 2.419777 0.000000 41 C 9.277184 8.130689 5.290649 1.412766 2.321412 42 C 9.164370 7.711118 5.728874 2.341694 1.397222 43 H 10.101414 8.668241 6.267869 2.059694 2.769448 44 H 9.607168 8.893096 4.834980 2.059571 3.264937 45 H 10.184136 8.522239 6.676382 3.282772 2.055460 46 H 8.793632 7.735044 5.094538 2.793898 2.064169 41 42 43 44 45 41 C 0.000000 42 C 1.526112 0.000000 43 H 1.095747 2.167682 0.000000 44 H 1.092966 2.192077 1.776501 0.000000 45 H 2.186989 1.093202 2.414107 2.716309 0.000000 46 H 2.166792 1.100811 3.053685 2.411507 1.775085 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2805215 0.2039302 0.1304138 Leave Link 202 at Wed Mar 14 17:33:07 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2351.9966141463 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036769472 Hartrees. Nuclear repulsion after empirical dispersion term = 2351.9929371991 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3708 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 261 GePol: Fraction of low-weight points (<1% of avg) = 7.04% GePol: Cavity surface area = 396.940 Ang**2 GePol: Cavity volume = 503.949 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083768200 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2351.9845603792 Hartrees. Leave Link 301 at Wed Mar 14 17:33:07 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= 61075 NPrTT= 188181 LenC2= 52533 LenP2D= 112346. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.66D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 17:33:11 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 17:33:11 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 0.000071 0.000058 Rot= 1.000000 0.000056 -0.000006 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= -1555.75293860951 Leave Link 401 at Wed Mar 14 17:33:21 2018, MaxMem= 3087007744 cpu: 118.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 7.08D-15 for 3010 257. Iteration 1 A^-1*A deviation from unit magnitude is 1.44D-14 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-11 for 2042 2041. E= -1556.37564135219 DIIS: error= 2.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37564135219 IErMin= 1 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 5.68D-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= 0.693 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=6.21D-04 OVMax= 1.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1556.37571456777 Delta-E= -0.000073215585 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37571456777 IErMin= 2 ErrMin= 5.86D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 5.68D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=9.75D-05 DE=-7.32D-05 OVMax= 3.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.14D+00 E= -1556.37571860629 Delta-E= -0.000004038523 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37571860629 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.104D+00 0.919D+00 Coeff: -0.230D-01 0.104D+00 0.919D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.75D-07 MaxDP=8.14D-05 DE=-4.04D-06 OVMax= 9.69D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.26D-07 CP: 1.00D+00 1.16D+00 1.05D+00 E= -1556.37571876142 Delta-E= -0.000000155129 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37571876142 IErMin= 4 ErrMin= 7.12D-06 ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-02-0.114D+00 0.524D+00 0.587D+00 Coeff: 0.342D-02-0.114D+00 0.524D+00 0.587D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=5.67D-05 DE=-1.55D-07 OVMax= 5.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.16D+00 1.19D+00 6.43D-01 E= -1556.37571886372 Delta-E= -0.000000102295 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37571886372 IErMin= 5 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.432D-01 0.102D+00 0.179D+00 0.759D+00 Coeff: 0.259D-02-0.432D-01 0.102D+00 0.179D+00 0.759D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.07D-08 MaxDP=4.84D-06 DE=-1.02D-07 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.56D-08 CP: 1.00D+00 1.16D+00 1.20D+00 6.84D-01 9.78D-01 E= -1556.37571886650 Delta-E= -0.000000002778 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37571886650 IErMin= 6 ErrMin= 4.32D-07 ErrMax= 4.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-03-0.354D-02-0.178D-01 0.238D-02 0.262D+00 0.756D+00 Coeff: 0.569D-03-0.354D-02-0.178D-01 0.238D-02 0.262D+00 0.756D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.97D-06 DE=-2.78D-09 OVMax= 4.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.16D+00 1.20D+00 6.94D-01 1.04D+00 CP: 9.84D-01 E= -1556.37571886681 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37571886681 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 3.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-04 0.452D-02-0.226D-01-0.239D-01 0.159D-01 0.337D+00 Coeff-Com: 0.689D+00 Coeff: -0.981D-04 0.452D-02-0.226D-01-0.239D-01 0.159D-01 0.337D+00 Coeff: 0.689D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.23D-06 DE=-3.15D-10 OVMax= 1.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.27D-09 CP: 1.00D+00 1.16D+00 1.20D+00 6.91D-01 1.07D+00 CP: 1.06D+00 8.68D-01 E= -1556.37571886676 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 3.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37571886681 IErMin= 8 ErrMin= 3.79D-08 ErrMax= 3.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-04 0.228D-02-0.930D-02-0.108D-01-0.669D-02 0.109D+00 Coeff-Com: 0.310D+00 0.606D+00 Coeff: -0.772D-04 0.228D-02-0.930D-02-0.108D-01-0.669D-02 0.109D+00 Coeff: 0.310D+00 0.606D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=2.53D-07 DE= 5.28D-11 OVMax= 4.58D-07 Error on total polarization charges = 0.01677 SCF Done: E(RM062X) = -1556.37571887 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550701139728D+03 PE=-8.362140639831D+03 EE= 2.903079220856D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 17:53:22 2018, MaxMem= 3087007744 cpu: 14348.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 17:53:23 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.54346590D+02 Leave Link 801 at Wed Mar 14 17:53:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 17:53:23 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 Wed Mar 14 17:53:23 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 17:53:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 17:53:24 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= 61075 NPrTT= 188181 LenC2= 52533 LenP2D= 112346. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 298 Leave Link 701 at Wed Mar 14 17:53:50 2018, MaxMem= 3087007744 cpu: 315.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 17:53:50 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 Mar 14 17:59:47 2018, MaxMem= 3087007744 cpu: 4277.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.08352060D+00 1.48667793D+00 7.09156936D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005319 -0.000059233 0.000066528 2 6 -0.000060319 -0.000020027 -0.000019991 3 6 -0.000066841 0.000010761 -0.000005886 4 6 -0.000080806 -0.000052700 -0.000096151 5 6 -0.000128239 -0.000005435 -0.000061783 6 6 -0.000140898 -0.000069656 -0.000154557 7 6 -0.000147109 -0.000035364 -0.000143689 8 8 0.000020898 -0.000077279 0.000005590 9 14 0.000056592 -0.000044566 -0.000047787 10 1 0.000003103 -0.000001998 0.000001786 11 6 -0.000010581 0.000034927 0.000064351 12 6 0.000052245 -0.000041169 0.000058622 13 6 0.000044181 0.000027817 0.000031186 14 6 0.000062048 0.000076760 0.000067048 15 6 0.000058046 0.000044560 0.000036722 16 6 0.000101321 0.000110713 0.000129504 17 6 0.000098927 0.000078427 0.000097161 18 6 0.000111990 0.000130002 0.000134648 19 1 0.000003816 0.000005455 0.000005430 20 1 0.000000384 0.000000992 0.000003641 21 1 0.000014765 0.000012607 0.000011010 22 1 0.000009610 0.000007282 0.000008225 23 1 0.000020752 0.000009034 0.000015463 24 1 0.000006113 -0.000003570 0.000005254 25 1 0.000006020 -0.000004837 0.000004792 26 6 0.000020584 0.000022347 0.000115266 27 6 0.000043623 -0.000024132 0.000102128 28 1 -0.000014122 -0.000012699 -0.000016640 29 1 -0.000010749 0.000007692 0.000006128 30 1 -0.000004100 -0.000005585 -0.000009699 31 1 -0.000001947 0.000005126 0.000010151 32 1 0.000002507 0.000002516 0.000011396 33 1 0.000002612 -0.000000728 0.000007610 34 1 -0.000003132 0.000003254 0.000003266 35 1 -0.000001297 0.000005144 0.000004384 36 1 -0.000012665 0.000000816 -0.000003830 37 1 -0.000006076 -0.000013119 -0.000020334 38 1 0.000003806 -0.000000883 0.000013370 39 8 0.000003621 0.000007652 -0.000082166 40 8 0.000000214 -0.000068560 -0.000088623 41 6 -0.000025638 -0.000001746 -0.000114646 42 6 -0.000027085 -0.000056325 -0.000109881 43 1 0.000000827 0.000004695 -0.000008876 44 1 -0.000004175 0.000001291 -0.000011729 45 1 -0.000002643 -0.000001654 -0.000013070 46 1 -0.000005504 -0.000008603 -0.000011320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154557 RMS 0.000053379 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 17:59:47 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 Pt 86 Step number 1 out of a maximum of 500 Point Number: 86 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761495 -0.072963 0.369984 2 6 1.623897 1.709897 0.369393 3 6 2.734557 2.490246 0.048511 4 6 0.414534 2.310516 0.703762 5 6 2.633768 3.871038 0.069520 6 6 0.320755 3.695673 0.723003 7 6 1.426982 4.472183 0.409723 8 8 0.422015 -0.714956 0.765921 9 14 -0.893134 -1.183742 -0.387407 10 1 -0.246976 -0.229295 -1.405729 11 6 3.063488 -0.634760 1.492107 12 6 2.497134 -0.718484 -1.158451 13 6 -2.507517 -0.160356 -0.378438 14 6 -3.662423 -0.541417 0.317280 15 6 -2.581118 1.009731 -1.138442 16 6 -4.830987 0.206092 0.250021 17 6 -3.743085 1.770301 -1.208417 18 6 -4.874804 1.365885 -0.514534 19 1 -3.633952 -1.443637 0.913568 20 1 -1.705625 1.329403 -1.694664 21 1 -5.711743 -0.115487 0.793334 22 1 -3.767693 2.672542 -1.807839 23 1 -5.786405 1.948466 -0.570374 24 1 1.848250 -1.536703 -1.482099 25 1 2.506193 0.031261 -1.947352 26 6 3.770680 -1.739841 0.694444 27 6 3.887855 -1.226651 -0.743686 28 1 1.350509 5.551804 0.427382 29 1 3.677147 2.025018 -0.219715 30 1 -0.446903 1.699168 0.943609 31 1 4.741961 -1.974583 1.127066 32 1 3.168404 -2.651746 0.713657 33 1 4.612612 -0.409504 -0.778314 34 1 3.743804 0.197565 1.686176 35 1 2.634528 -0.958320 2.439196 36 1 3.493832 4.478697 -0.178906 37 1 -0.619003 4.165706 0.981840 38 1 4.233793 -2.001236 -1.426575 39 8 -0.433789 -2.492600 -1.367419 40 8 -1.483604 -2.287908 0.803137 41 6 -0.717726 -3.762709 -0.817772 42 6 -0.866285 -3.535690 0.684030 43 1 -1.651772 -4.148768 -1.241066 44 1 0.087576 -4.461110 -1.059229 45 1 -1.470638 -4.311988 1.160696 46 1 0.123605 -3.531416 1.165571 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 22.97653 # 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 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 14 17:59:47 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 1.761627 -0.074392 0.371578 2 6 0 1.620585 1.708196 0.367939 3 6 0 2.730257 2.490325 0.047981 4 6 0 0.409049 2.306834 0.697944 5 6 0 2.626177 3.870938 0.065329 6 6 0 0.311937 3.691795 0.713382 7 6 0 1.417109 4.470109 0.400844 8 8 0 0.422834 -0.718698 0.766273 9 14 0 -0.891608 -1.184813 -0.388759 10 1 0 -0.244067 -0.229389 -1.405391 11 6 0 3.062838 -0.632440 1.496371 12 6 0 2.500369 -0.721075 -1.154849 13 6 0 -2.504145 -0.158504 -0.376738 14 6 0 -3.658150 -0.536964 0.321874 15 6 0 -2.576859 1.012053 -1.136114 16 6 0 -4.824950 0.213618 0.258187 17 6 0 -3.737058 1.775604 -1.202638 18 6 0 -4.867876 1.373860 -0.505724 19 1 0 -3.630370 -1.439545 0.917651 20 1 0 -1.701969 1.329863 -1.694360 21 1 0 -5.705018 -0.105883 0.803839 22 1 0 -3.760998 2.678133 -1.801655 23 1 0 -5.778090 1.958866 -0.558710 24 1 0 1.852376 -1.539864 -1.478861 25 1 0 2.510420 0.027892 -1.944480 26 6 0 3.771906 -1.738524 0.701789 27 6 0 3.890684 -1.228006 -0.737175 28 1 0 1.338028 5.549586 0.415466 29 1 0 3.674601 2.026673 -0.216796 30 1 0 -0.451606 1.694148 0.937132 31 1 0 4.742778 -1.971683 1.136186 32 1 0 3.170260 -2.650823 0.722016 33 1 0 4.615086 -0.410573 -0.772354 34 1 0 3.742153 0.200956 1.689391 35 1 0 2.633205 -0.954417 2.443687 36 1 0 3.485453 4.479984 -0.182415 37 1 0 -0.629594 4.160237 0.968638 38 1 0 4.237897 -2.003713 -1.418138 39 8 0 -0.433529 -2.492048 -1.371584 40 8 0 -1.483665 -2.291085 0.799018 41 6 0 -0.719311 -3.763095 -0.825091 42 6 0 -0.867996 -3.539420 0.677181 43 1 0 -1.653750 -4.146883 -1.249581 44 1 0 0.085128 -4.461986 -1.067977 45 1 0 -1.473548 -4.315995 1.151867 46 1 0 0.121765 -3.537625 1.159006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788163 0.000000 3 C 2.760567 1.394801 0.000000 4 C 2.757938 1.391076 2.417463 0.000000 5 C 4.050539 2.404213 1.384639 2.786087 0.000000 6 C 4.050012 2.401366 2.781107 1.388447 2.409931 7 C 4.557635 2.769594 2.401752 2.405039 1.390475 8 O 1.537296 2.735524 4.017209 3.026335 5.139144 9 Si 2.975030 3.905535 5.178348 3.881266 6.175890 10 H 2.684110 3.221158 4.284359 3.359018 5.216704 11 C 1.808238 2.971872 3.458338 4.039729 4.745415 12 C 1.814915 2.999043 3.436966 4.120035 4.753024 13 C 4.331727 4.588301 5.881806 3.964786 6.538503 14 C 5.439708 5.736542 7.074690 4.977020 7.680377 15 C 4.719741 4.512796 5.634966 3.735755 6.057084 16 C 6.593846 6.617457 7.893588 5.654174 8.302559 17 C 6.011338 5.583512 6.625786 4.591799 6.818279 18 C 6.842324 6.555548 7.699656 5.492285 7.919743 19 H 5.588870 6.146787 7.527136 5.513668 8.250579 20 H 4.270425 3.928815 4.901740 3.336763 5.318498 21 H 7.479213 7.559455 8.858074 6.573753 9.261172 22 H 6.542073 5.882972 6.752245 4.875976 6.760504 23 H 7.864280 7.460691 8.546489 6.323048 8.641594 24 H 2.362195 3.743566 4.398221 4.649598 5.679795 25 H 2.436243 2.993745 3.175186 4.073296 4.338403 26 C 2.630513 4.076704 4.404051 5.260585 5.760542 27 C 2.663277 3.872454 3.973543 5.164924 5.314341 28 H 5.640079 3.852062 3.381187 3.385002 2.144710 29 H 2.901746 2.159241 1.084835 3.402803 2.140117 30 H 2.888942 2.148989 3.398343 1.083199 3.869263 31 H 3.615467 4.886696 5.014374 6.105651 6.305787 32 H 2.957203 4.639818 5.203780 5.674789 6.577282 33 H 3.092544 3.841417 3.555382 5.218892 4.794665 34 H 2.394772 2.918742 2.993221 4.065375 4.165542 35 H 2.414068 3.524717 4.197031 4.316277 5.379654 36 H 4.901105 3.385770 2.140596 3.868059 1.081975 37 H 4.899644 3.381813 3.863265 2.141765 3.391122 38 H 3.613485 4.880436 4.961740 6.141555 6.269756 39 O 3.701673 4.988725 6.070317 5.293595 7.205145 40 O 3.953272 5.080989 6.417405 4.973273 7.443093 41 C 4.603651 6.069058 7.194931 6.358999 8.382339 42 C 4.360588 5.816025 7.049904 5.984143 8.215657 43 H 5.556809 6.900694 8.059510 7.049713 9.183257 44 H 4.912631 6.518483 7.521748 7.002880 8.785154 45 H 5.391326 6.817557 8.075675 6.900151 9.220313 46 H 3.911927 5.512793 6.661440 5.869652 7.896519 6 7 8 9 10 6 C 0.000000 7 C 1.387392 0.000000 8 O 4.412204 5.295832 0.000000 9 Si 5.142426 6.158879 1.810835 0.000000 10 H 4.491551 5.301629 2.323856 1.538078 0.000000 11 C 5.184547 5.472166 2.740456 4.415481 4.417950 12 C 5.268106 5.526483 2.829641 3.508198 2.799366 13 C 4.893208 6.115957 3.191786 1.911472 2.484171 14 C 5.813543 7.129886 4.109131 2.928901 3.838491 15 C 4.352792 5.502015 3.951295 2.867896 2.656239 16 C 6.220332 7.556545 5.354121 4.224373 4.893694 17 C 4.872093 6.032989 5.234774 4.186055 4.032629 18 C 5.804267 7.064677 5.829957 4.729820 4.975884 19 H 6.474115 7.788976 4.119588 3.045063 4.281127 20 H 3.928329 4.896905 3.842669 2.947010 2.154124 21 H 7.115778 8.475070 6.158533 5.074967 5.892193 22 H 4.893028 5.905504 5.969687 5.015179 4.580340 23 H 6.458304 7.681014 6.883051 5.812856 6.010885 24 H 5.877851 6.312093 2.785414 2.973858 2.473421 25 H 5.032072 5.140931 3.501941 3.932520 2.818511 26 C 6.438935 6.647012 3.501497 4.821230 4.779721 27 C 6.254277 6.315233 3.813887 4.795162 4.305800 28 H 2.143130 1.082469 6.344449 7.139341 6.262196 29 H 3.865924 3.383508 4.367777 5.585112 4.675311 30 H 2.150268 3.389049 2.572094 3.200001 3.038171 31 H 7.203201 7.286802 4.513172 5.889901 5.862066 32 H 6.956931 7.340597 3.359079 4.458899 4.695405 33 H 6.128126 5.951849 4.476303 5.574072 4.903563 34 H 4.990483 5.029100 3.565920 5.264105 5.064861 35 H 5.474442 5.922632 2.784783 4.527708 4.860016 36 H 3.390413 2.149031 6.107859 7.161785 6.130513 37 H 1.082162 2.146487 4.995255 5.520936 5.005344 38 H 7.238463 7.292181 4.580133 5.295474 4.820414 39 O 6.568312 7.418759 2.906641 1.698425 2.270829 40 O 6.247110 7.367957 2.471481 1.727769 3.262915 41 C 7.681521 8.593769 3.620123 2.620613 3.612435 42 C 7.326939 8.333704 3.103330 2.584756 3.960139 43 H 8.316370 9.295516 4.486459 3.177378 4.166322 44 H 8.349181 9.149532 4.182191 3.486433 4.258767 45 H 8.216138 9.279847 4.084788 3.537865 4.975092 46 H 7.245638 8.147180 2.862033 2.993030 4.201713 11 12 13 14 15 11 C 0.000000 12 C 2.711677 0.000000 13 C 5.892745 5.095792 0.000000 14 C 6.823507 6.335769 1.401078 0.000000 15 C 6.437430 5.364916 1.397191 2.386289 0.000000 16 C 8.029079 7.518685 2.434696 1.388831 2.763239 17 C 7.702072 6.718719 2.437820 2.770981 1.390503 18 C 8.421986 7.687727 2.819930 2.408237 2.403551 19 H 6.766489 6.511330 2.141235 1.081838 3.367219 20 H 6.060922 4.707129 2.143560 3.372964 1.085391 21 H 8.810911 8.458327 3.412055 2.146576 3.846892 22 H 8.270526 7.153858 3.414173 3.854452 2.149640 23 H 9.439291 8.721831 3.903215 3.390979 3.387880 24 H 3.337760 1.093295 4.701287 5.883397 5.123268 25 H 3.546922 1.088379 5.257225 6.595959 5.244276 26 C 1.535435 2.469639 6.561135 7.536168 7.158937 27 C 2.455352 1.537663 6.493657 7.654021 6.856102 28 H 6.508515 6.567961 6.926195 7.875065 6.190553 29 H 3.221813 3.131914 6.555721 7.786633 6.399637 30 H 4.251714 4.350154 3.061289 3.954533 3.046359 31 H 2.178418 3.441114 7.621971 8.561374 8.224543 32 H 2.164495 2.774042 6.294266 7.159309 7.063900 33 H 2.757863 2.171346 7.134669 8.346242 7.340318 34 H 1.092371 3.237572 6.588955 7.561687 6.969308 35 H 1.088881 3.608539 5.914442 6.652631 6.620176 36 H 5.397574 5.382103 7.578167 8.743864 7.048951 37 H 6.073081 6.175198 4.896479 5.626203 4.258272 38 H 3.428632 2.175658 7.067138 8.217455 7.457565 39 O 4.889569 3.433814 3.274537 4.133804 4.114369 40 O 4.889591 4.706916 2.640394 2.834254 3.981272 41 C 5.430915 4.441731 4.047188 4.512231 5.133153 42 C 4.957123 4.758707 3.901066 4.114116 5.188849 43 H 6.491360 5.385335 4.170394 4.417986 5.242101 44 H 5.487081 4.453690 5.069724 5.599073 6.087357 45 H 5.853722 5.834073 4.547910 4.443248 5.902563 46 H 4.147750 4.352544 4.546688 4.898216 5.766257 16 17 18 19 20 16 C 0.000000 17 C 2.399442 0.000000 18 C 1.389807 1.387745 0.000000 19 H 2.143563 3.852816 3.387132 0.000000 20 H 3.848565 2.140575 3.381975 4.267428 0.000000 21 H 1.083668 3.382131 2.146020 2.468962 4.932217 22 H 3.383604 1.083490 2.146099 4.936289 2.463522 23 H 2.149810 2.148031 1.083295 4.282702 4.277862 24 H 7.118899 6.504645 7.389085 5.984466 4.573307 25 H 7.661194 6.529610 7.636812 6.932132 4.416097 26 C 8.826867 8.506497 9.262336 7.411456 6.717130 27 C 8.889956 8.211016 9.139784 7.703860 6.223879 28 H 8.153502 6.528223 7.536480 8.589827 5.612398 29 H 8.703744 7.481151 8.572255 8.164817 5.619275 30 H 4.666806 3.921664 4.657023 4.463738 2.936130 31 H 9.853317 9.561375 10.307920 8.392886 7.774765 32 H 8.505501 8.426660 9.072875 6.910430 6.739685 33 H 9.516613 8.644237 9.653076 8.479531 6.616979 34 H 8.685837 8.172022 8.962524 7.592162 6.508661 35 H 7.859058 7.831280 8.389643 6.465021 6.413665 36 H 9.351942 7.779408 8.917996 9.321261 6.254486 37 H 5.803581 4.478532 5.282109 6.353331 4.031447 38 H 9.479548 8.827774 9.754774 8.227018 6.816967 39 O 5.409378 5.399510 5.946293 4.070399 4.039818 40 O 4.210727 5.061855 5.156264 2.312474 4.401801 41 C 5.817561 6.318745 6.610666 4.112213 5.259227 42 C 5.469766 6.325719 6.445047 3.478219 5.479930 43 H 5.598557 6.278394 6.431371 3.991691 5.494988 44 H 6.908608 7.316746 7.674991 5.184862 6.093569 45 H 5.705082 6.911929 6.829606 3.602874 6.326839 46 H 6.273221 6.978416 7.196564 4.305660 5.929599 21 22 23 24 25 21 H 0.000000 22 H 4.280018 0.000000 23 H 2.474888 2.476068 0.000000 24 H 8.023791 7.028916 8.444631 0.000000 25 H 8.663981 6.809909 8.622552 1.762861 0.000000 26 C 9.617069 9.083982 10.318041 2.911923 3.422618 27 C 9.783220 8.656747 10.182003 2.191359 2.222610 28 H 9.040999 6.257870 8.030033 7.356176 6.118248 29 H 9.672991 7.630485 9.459115 4.199226 2.887099 30 H 5.554838 4.406955 5.538867 4.648031 4.455748 31 H 10.618291 10.127482 11.358281 3.921653 4.297933 32 H 9.233308 9.099946 10.147042 2.795516 3.836809 33 H 10.444222 8.986565 10.661988 3.067086 2.448623 34 H 9.493544 8.638349 9.938774 4.079159 3.840851 35 H 8.540203 8.491417 9.394226 4.042131 4.498446 36 H 10.318316 7.640658 9.607854 6.370737 4.886378 37 H 6.632260 4.435859 5.803950 6.681436 5.951658 38 H 10.363421 9.276265 10.805584 2.430958 2.718203 39 O 6.181816 6.163423 7.002552 2.478613 3.917287 40 O 4.753414 6.053335 6.192543 4.108800 5.371886 41 C 6.394207 7.189920 7.642188 3.461755 5.104486 42 C 5.933127 7.291917 7.474463 4.005892 5.568888 43 H 6.079390 7.164224 7.400516 4.375161 5.937334 44 H 7.483657 8.143234 8.709995 3.439591 5.177769 45 H 5.979256 7.929284 7.799297 5.068472 6.657981 46 H 6.771588 7.904240 8.244407 3.734221 5.296244 26 27 28 29 30 26 C 0.000000 27 C 1.531455 0.000000 28 H 7.689103 7.333511 0.000000 29 H 3.876852 3.303093 4.274370 0.000000 30 H 5.447631 5.495250 4.282444 4.297407 0.000000 31 H 1.088879 2.188287 8.287415 4.354126 6.360783 32 H 1.093012 2.161633 8.408196 4.797364 5.660651 33 H 2.155807 1.092791 6.904602 2.670829 5.746613 34 H 2.176656 2.819968 6.000878 2.640333 4.514767 35 H 2.223887 3.431324 6.934927 4.129113 4.335973 36 H 6.287585 5.749184 2.472437 2.460832 4.951232 37 H 7.364768 7.237118 2.471402 4.948075 2.472704 38 H 2.186679 1.089032 8.296003 4.243175 6.419728 39 O 4.748932 4.549626 8.426140 6.215232 4.780663 40 O 5.285434 5.689786 8.341774 6.803134 4.119018 41 C 5.157643 5.261793 9.617571 7.293690 5.740959 42 C 4.977201 5.476138 9.356553 7.239875 5.256539 43 H 6.248662 6.286744 10.283220 8.220144 6.351732 44 H 4.913415 5.005029 10.198134 7.464015 6.496656 45 H 5.861801 6.471410 10.284792 8.282881 6.100189 46 H 4.095038 4.809844 9.198346 6.743656 5.267774 31 32 33 34 35 31 H 0.000000 32 H 1.762266 0.000000 33 H 2.468986 3.056041 0.000000 34 H 2.455127 3.065212 2.682568 0.000000 35 H 2.682292 2.475959 3.816613 1.770202 0.000000 36 H 6.703998 7.194843 5.053875 4.677567 6.095528 37 H 8.154196 7.803221 7.171474 5.942017 6.243502 38 H 2.603940 2.477673 1.759944 3.842274 4.311584 39 O 5.775279 4.170811 5.493644 5.835937 5.130834 40 O 6.243741 4.668443 6.572694 5.857663 4.630360 41 C 6.073729 4.331218 6.300633 6.476186 5.460123 42 C 5.843738 4.135109 6.477270 6.022330 4.696935 43 H 7.165120 5.421850 7.313416 7.527086 6.496925 44 H 5.723080 4.000303 6.084559 6.536049 5.579204 45 H 6.643701 4.952022 7.485079 6.920644 5.462090 46 H 4.879186 3.204793 5.805044 5.231205 3.825010 36 37 38 39 40 36 H 0.000000 37 H 4.284948 0.000000 38 H 6.643155 8.208743 0.000000 39 O 8.085900 7.054643 4.697112 0.000000 40 O 8.455929 6.509821 6.142853 2.419646 0.000000 41 C 9.275852 8.124329 5.293491 1.412759 2.321375 42 C 9.165276 7.708859 5.728779 2.341621 1.397223 43 H 10.098172 8.658962 6.271610 2.059685 2.769417 44 H 9.607563 8.888271 4.838513 2.059572 3.264904 45 H 10.185345 8.520114 6.676240 3.282717 2.055447 46 H 8.797493 7.736787 5.092848 2.793827 2.064185 41 42 43 44 45 41 C 0.000000 42 C 1.526092 0.000000 43 H 1.095747 2.167678 0.000000 44 H 1.092961 2.192066 1.776504 0.000000 45 H 2.186992 1.093201 2.414130 2.716338 0.000000 46 H 2.166768 1.100811 3.053676 2.411480 1.775087 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2803226 0.2043830 0.1305394 Leave Link 202 at Wed Mar 14 17:59:48 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2352.4379095293 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036788899 Hartrees. Nuclear repulsion after empirical dispersion term = 2352.4342306394 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3704 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 = 250 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 396.873 Ang**2 GePol: Cavity volume = 503.899 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083753914 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2352.4258552480 Hartrees. Leave Link 301 at Wed Mar 14 17:59:48 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= 61075 NPrTT= 188181 LenC2= 52543 LenP2D= 112363. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.65D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 17:59:52 2018, MaxMem= 3087007744 cpu: 39.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 17:59:52 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000006 0.000072 0.000062 Rot= 1.000000 0.000054 -0.000010 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= -1555.75293372025 Leave Link 401 at Wed Mar 14 18:00:02 2018, MaxMem= 3087007744 cpu: 118.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.04D-14 for 2143 676. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-10 for 2286 2226. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 1952. Iteration 2 A*A^-1 deviation from orthogonality is 1.28D-14 for 2038 131. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 2586. Iteration 2 A^-1*A deviation from orthogonality is 9.98D-16 for 2209 659. E= -1556.37569246231 DIIS: error= 2.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37569246231 IErMin= 1 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-05 BMatP= 5.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=6.02D-04 OVMax= 1.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1556.37576450361 Delta-E= -0.000072041303 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37576450361 IErMin= 2 ErrMin= 5.76D-05 ErrMax= 5.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 5.59D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=9.78D-05 DE=-7.20D-05 OVMax= 3.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.14D+00 E= -1556.37576846032 Delta-E= -0.000003956701 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37576846032 IErMin= 3 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-01 0.111D+00 0.913D+00 Coeff: -0.236D-01 0.111D+00 0.913D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.76D-07 MaxDP=8.02D-05 DE=-3.96D-06 OVMax= 9.65D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.30D-07 CP: 1.00D+00 1.16D+00 1.05D+00 E= -1556.37576861243 Delta-E= -0.000000152115 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37576861243 IErMin= 4 ErrMin= 7.11D-06 ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-02-0.114D+00 0.522D+00 0.589D+00 Coeff: 0.343D-02-0.114D+00 0.522D+00 0.589D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=5.58D-05 DE=-1.52D-07 OVMax= 4.99D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.16D+00 1.19D+00 6.47D-01 E= -1556.37576871455 Delta-E= -0.000000102116 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37576871455 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.432D-01 0.102D+00 0.179D+00 0.760D+00 Coeff: 0.258D-02-0.432D-01 0.102D+00 0.179D+00 0.760D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.97D-08 MaxDP=4.94D-06 DE=-1.02D-07 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.53D-08 CP: 1.00D+00 1.16D+00 1.20D+00 6.86D-01 9.84D-01 E= -1556.37576871740 Delta-E= -0.000000002857 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37576871740 IErMin= 6 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.349D-02-0.180D-01 0.157D-02 0.263D+00 0.756D+00 Coeff: 0.567D-03-0.349D-02-0.180D-01 0.157D-02 0.263D+00 0.756D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.96D-06 DE=-2.86D-09 OVMax= 4.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.16D+00 1.21D+00 6.97D-01 1.05D+00 CP: 9.81D-01 E= -1556.37576871764 Delta-E= -0.000000000232 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37576871764 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-04 0.455D-02-0.227D-01-0.242D-01 0.164D-01 0.337D+00 Coeff-Com: 0.689D+00 Coeff: -0.990D-04 0.455D-02-0.227D-01-0.242D-01 0.164D-01 0.337D+00 Coeff: 0.689D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.25D-06 DE=-2.32D-10 OVMax= 1.70D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.29D-09 CP: 1.00D+00 1.16D+00 1.21D+00 6.94D-01 1.07D+00 CP: 1.06D+00 8.67D-01 E= -1556.37576871773 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37576871773 IErMin= 8 ErrMin= 3.75D-08 ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 5.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-04 0.230D-02-0.933D-02-0.109D-01-0.668D-02 0.108D+00 Coeff-Com: 0.310D+00 0.606D+00 Coeff: -0.778D-04 0.230D-02-0.933D-02-0.109D-01-0.668D-02 0.108D+00 Coeff: 0.310D+00 0.606D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=2.53D-07 DE=-9.60D-11 OVMax= 4.64D-07 Error on total polarization charges = 0.01677 SCF Done: E(RM062X) = -1556.37576872 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550701338676D+03 PE=-8.363023930090D+03 EE= 2.903520967449D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.26 (included in total energy above) Leave Link 502 at Wed Mar 14 18:20:12 2018, MaxMem= 3087007744 cpu: 14449.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 18:20:12 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.54772261D+02 Leave Link 801 at Wed Mar 14 18:20:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 18:20:12 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 Wed Mar 14 18:20:13 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 18:20:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 18:20:13 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= 61075 NPrTT= 188181 LenC2= 52543 LenP2D= 112363. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 296 Leave Link 701 at Wed Mar 14 18:20:39 2018, MaxMem= 3087007744 cpu: 315.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 18:20:40 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 Wed Mar 14 18:26:36 2018, MaxMem= 3087007744 cpu: 4268.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.07938284D+00 1.48636429D+00 7.11192930D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000003789 -0.000057774 0.000064518 2 6 -0.000057375 -0.000020741 -0.000020511 3 6 -0.000066858 0.000009601 -0.000009976 4 6 -0.000078525 -0.000051583 -0.000088517 5 6 -0.000123397 -0.000006616 -0.000064082 6 6 -0.000134387 -0.000067565 -0.000144845 7 6 -0.000143958 -0.000034333 -0.000137610 8 8 0.000019953 -0.000075117 0.000004242 9 14 0.000054613 -0.000044526 -0.000048766 10 1 0.000002984 -0.000001983 0.000001776 11 6 -0.000011865 0.000034263 0.000062737 12 6 0.000051206 -0.000040115 0.000057843 13 6 0.000041516 0.000025739 0.000031075 14 6 0.000063642 0.000077693 0.000068190 15 6 0.000055859 0.000041595 0.000032035 16 6 0.000101366 0.000110519 0.000131811 17 6 0.000093956 0.000073762 0.000092012 18 6 0.000111453 0.000128391 0.000130900 19 1 0.000004174 0.000005438 0.000006006 20 1 -0.000000640 0.000000769 0.000003056 21 1 0.000016063 0.000013105 0.000010755 22 1 0.000008939 0.000007124 0.000007320 23 1 0.000020596 0.000009125 0.000014998 24 1 0.000006175 -0.000003377 0.000005257 25 1 0.000005982 -0.000004781 0.000004753 26 6 0.000019252 0.000022212 0.000113664 27 6 0.000042234 -0.000023476 0.000100755 28 1 -0.000013957 -0.000011855 -0.000015880 29 1 -0.000009844 0.000007106 0.000004948 30 1 -0.000003978 -0.000004974 -0.000008785 31 1 -0.000002337 0.000005125 0.000009821 32 1 0.000002252 0.000002499 0.000011111 33 1 0.000003012 -0.000001180 0.000007382 34 1 -0.000003276 0.000003195 0.000003092 35 1 -0.000001409 0.000005051 0.000004308 36 1 -0.000012227 0.000000553 -0.000004345 37 1 -0.000006938 -0.000011876 -0.000018534 38 1 0.000003594 -0.000000687 0.000013327 39 8 0.000003151 0.000006930 -0.000080966 40 8 -0.000000254 -0.000066835 -0.000088023 41 6 -0.000025903 -0.000001461 -0.000113311 42 6 -0.000027214 -0.000055221 -0.000108827 43 1 0.000000945 0.000004807 -0.000008677 44 1 -0.000004149 0.000001333 -0.000011615 45 1 -0.000002542 -0.000001360 -0.000013079 46 1 -0.000005675 -0.000008501 -0.000011343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144845 RMS 0.000052090 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 18:26:36 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 Pt 87 Step number 1 out of a maximum of 500 Point Number: 87 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761627 -0.074392 0.371578 2 6 1.620585 1.708196 0.367939 3 6 2.730257 2.490325 0.047981 4 6 0.409049 2.306834 0.697944 5 6 2.626177 3.870938 0.065329 6 6 0.311937 3.691795 0.713382 7 6 1.417109 4.470109 0.400844 8 8 0.422834 -0.718698 0.766273 9 14 -0.891608 -1.184813 -0.388759 10 1 -0.244067 -0.229389 -1.405391 11 6 3.062838 -0.632440 1.496371 12 6 2.500369 -0.721075 -1.154849 13 6 -2.504145 -0.158504 -0.376738 14 6 -3.658150 -0.536964 0.321874 15 6 -2.576859 1.012053 -1.136114 16 6 -4.824950 0.213618 0.258187 17 6 -3.737058 1.775604 -1.202638 18 6 -4.867876 1.373860 -0.505724 19 1 -3.630370 -1.439545 0.917651 20 1 -1.701969 1.329863 -1.694360 21 1 -5.705018 -0.105883 0.803839 22 1 -3.760998 2.678133 -1.801655 23 1 -5.778090 1.958866 -0.558710 24 1 1.852376 -1.539864 -1.478861 25 1 2.510420 0.027892 -1.944480 26 6 3.771906 -1.738524 0.701789 27 6 3.890684 -1.228006 -0.737175 28 1 1.338028 5.549586 0.415466 29 1 3.674601 2.026673 -0.216796 30 1 -0.451606 1.694148 0.937132 31 1 4.742778 -1.971683 1.136186 32 1 3.170260 -2.650823 0.722016 33 1 4.615086 -0.410573 -0.772354 34 1 3.742153 0.200956 1.689391 35 1 2.633205 -0.954417 2.443687 36 1 3.485453 4.479984 -0.182415 37 1 -0.629594 4.160237 0.968638 38 1 4.237897 -2.003713 -1.418138 39 8 -0.433529 -2.492048 -1.371584 40 8 -1.483665 -2.291085 0.799018 41 6 -0.719311 -3.763095 -0.825091 42 6 -0.867996 -3.539420 0.677181 43 1 -1.653750 -4.146883 -1.249581 44 1 0.085128 -4.461986 -1.067977 45 1 -1.473548 -4.315995 1.151867 46 1 0.121765 -3.537625 1.159006 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 23.24565 # 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 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 14 18:26:36 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 1.761723 -0.075811 0.373153 2 6 0 1.617256 1.706493 0.366465 3 6 0 2.725877 2.490379 0.047170 4 6 0 0.403665 2.303164 0.692439 5 6 0 2.618569 3.870798 0.060931 6 6 0 0.303289 3.687916 0.704159 7 6 0 1.407345 4.468008 0.392103 8 8 0 0.423617 -0.722434 0.766575 9 14 0 -0.890096 -1.185897 -0.390172 10 1 0 -0.241165 -0.229517 -1.405120 11 6 0 3.062110 -0.630093 1.500652 12 6 0 2.503620 -0.723656 -1.151230 13 6 0 -2.500767 -0.156656 -0.375073 14 6 0 -3.653752 -0.532344 0.326700 15 6 0 -2.572681 1.014228 -1.134033 16 6 0 -4.818752 0.221340 0.266646 17 6 0 -3.731092 1.780765 -1.197084 18 6 0 -4.860884 1.381868 -0.496863 19 1 0 -3.626597 -1.435171 0.922133 20 1 0 -1.698480 1.330064 -1.694484 21 1 0 -5.698029 -0.095942 0.814863 22 1 0 -3.754439 2.683455 -1.795881 23 1 0 -5.769685 1.969316 -0.546955 24 1 0 1.856515 -1.543003 -1.475627 25 1 0 2.514709 0.024528 -1.941591 26 6 0 3.773059 -1.737200 0.709198 27 6 0 3.893498 -1.229385 -0.730599 28 1 0 1.325705 5.547330 0.403750 29 1 0 3.671880 2.028294 -0.214421 30 1 0 -0.456165 1.689162 0.931158 31 1 0 4.743500 -1.968782 1.145402 32 1 0 3.172022 -2.649876 0.730439 33 1 0 4.617579 -0.411700 -0.766334 34 1 0 3.740424 0.204375 1.692607 35 1 0 2.631785 -0.950459 2.448194 36 1 0 3.477010 4.481212 -0.186342 37 1 0 -0.639921 4.154779 0.956101 38 1 0 4.241968 -2.006240 -1.409607 39 8 0 -0.433279 -2.491504 -1.375806 40 8 0 -1.483751 -2.294273 0.794825 41 6 0 -0.720949 -3.763480 -0.832495 42 6 0 -0.869763 -3.543168 0.670241 43 1 0 -1.655787 -4.144956 -1.258186 44 1 0 0.082606 -4.462876 -1.076822 45 1 0 -1.476537 -4.320003 1.142934 46 1 0 0.119865 -3.543888 1.152345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788162 0.000000 3 C 2.760650 1.394799 0.000000 4 C 2.757859 1.391071 2.417455 0.000000 5 C 4.050604 2.404204 1.384652 2.786051 0.000000 6 C 4.049967 2.401371 2.781126 1.388434 2.409920 7 C 4.557656 2.769600 2.401774 2.405020 1.390467 8 O 1.537344 2.735790 4.017475 3.026571 5.139409 9 Si 2.974407 3.901953 5.175088 3.875489 6.171255 10 H 2.682804 3.215645 4.279055 3.351124 5.209603 11 C 1.808173 2.972140 3.458758 4.040363 4.746319 12 C 1.814899 2.999110 3.437380 4.119535 4.753058 13 C 4.328417 4.580319 5.873915 3.952976 6.528253 14 C 5.434882 5.726910 7.065030 4.963517 7.668136 15 C 4.716657 4.504032 5.625742 3.722364 6.044585 16 C 6.588041 6.605895 7.881505 5.638167 8.287015 17 C 6.006958 5.572705 6.613938 4.575961 6.802135 18 C 6.836716 6.543472 7.686593 5.475281 7.902413 19 H 5.584194 6.138144 7.518605 5.501901 8.239968 20 H 4.269029 3.922157 4.894346 3.326160 5.307893 21 H 7.472845 7.547399 8.845371 6.557543 9.244958 22 H 6.538065 5.872419 6.740074 4.860678 6.743350 23 H 7.858196 7.447839 8.532236 6.305379 8.622527 24 H 2.362123 3.742963 4.398053 4.648041 5.678995 25 H 2.436206 2.993585 3.174931 4.072691 4.337590 26 C 2.630325 4.077250 4.405371 5.260954 5.762182 27 C 2.663356 3.873526 3.975539 5.165547 5.316374 28 H 5.640103 3.852067 3.381210 3.384983 2.144710 29 H 2.901931 2.159274 1.084839 3.402819 2.140118 30 H 2.888862 2.149012 3.398348 1.083186 3.869215 31 H 3.615343 4.887513 5.016077 6.106461 6.308098 32 H 2.956756 4.639798 5.204626 5.674315 6.578279 33 H 3.093084 3.843425 3.558425 5.220688 4.797937 34 H 2.394728 2.919392 2.993757 4.066843 4.166963 35 H 2.414086 3.524522 4.196800 4.316625 5.379936 36 H 4.901194 3.385756 2.140594 3.868022 1.081974 37 H 4.899553 3.381808 3.863286 2.141744 3.391125 38 H 3.613365 4.881386 4.963901 6.141835 6.271960 39 O 3.703035 4.986320 6.068302 5.288380 7.201173 40 O 3.953793 5.079948 6.416608 4.970840 7.441488 41 C 4.606099 6.068387 7.194802 6.355655 8.380501 42 C 4.362974 5.816914 7.051278 5.983453 8.216241 43 H 5.558649 6.898678 8.057953 7.044468 9.179461 44 H 4.916116 6.519152 7.523164 7.000905 8.784972 45 H 5.393704 6.818586 8.077269 6.899597 9.221163 46 H 3.915404 5.516003 6.665214 5.871973 7.900144 6 7 8 9 10 6 C 0.000000 7 C 1.387394 0.000000 8 O 4.412432 5.296096 0.000000 9 Si 5.135735 6.152790 1.810720 0.000000 10 H 4.482383 5.292856 2.324039 1.538146 0.000000 11 C 5.185624 5.473368 2.740263 4.416342 4.417646 12 C 5.267437 5.526035 2.829203 3.508587 2.800442 13 C 4.879364 6.103229 3.189903 1.911498 2.484373 14 C 5.797520 7.114949 4.105430 2.928963 3.838835 15 C 4.335753 5.486191 3.950456 2.867921 2.656380 16 C 6.200311 7.537520 5.350053 4.224460 4.894116 17 C 4.850585 6.012515 5.232931 4.186102 4.032878 18 C 5.781781 7.043097 5.826690 4.729900 4.976274 19 H 6.460459 7.776183 4.115389 3.045114 4.281455 20 H 3.914081 4.883307 3.843547 2.946994 2.154017 21 H 7.095467 8.455454 6.153810 5.075069 5.892668 22 H 4.870759 5.883529 5.968451 5.015213 4.580523 23 H 6.434273 7.657352 6.879525 5.812945 6.011310 24 H 5.875924 6.310500 2.784601 2.974830 2.475980 25 H 5.030983 5.139737 3.502111 3.932522 2.819074 26 C 6.439814 6.648440 3.500257 4.822610 4.780945 27 C 6.255236 6.316779 3.812952 4.795889 4.306988 28 H 2.143129 1.082468 6.344709 7.132771 6.252923 29 H 3.865947 3.383518 4.368074 5.583327 4.671979 30 H 2.150189 3.388987 2.572333 3.193771 3.030799 31 H 7.204748 7.289008 4.512015 5.891376 5.863197 32 H 6.956862 7.341173 3.357093 4.460920 4.697722 33 H 6.130441 5.954757 4.476124 5.574529 4.903940 34 H 4.992593 5.031215 3.566191 5.264270 5.063321 35 H 5.475223 5.923389 2.784931 4.529393 4.860208 36 H 3.390401 2.149020 6.108124 7.157463 6.123822 37 H 1.082165 2.146510 4.995422 5.513425 4.995640 38 H 7.239103 7.293636 4.578617 5.296253 4.822369 39 O 6.561556 7.412706 2.907521 1.698460 2.270321 40 O 6.244063 7.365397 2.471747 1.727757 3.262974 41 C 7.676827 8.589917 3.621466 2.620724 3.612062 42 C 7.325692 8.333157 3.104618 2.584882 3.960119 43 H 8.309191 9.289208 4.487453 3.177383 4.165743 44 H 8.346017 9.147315 4.183935 3.486579 4.258397 45 H 8.215051 9.279528 4.085919 3.537930 4.975017 46 H 7.247999 8.150217 2.863859 2.993243 4.201907 11 12 13 14 15 11 C 0.000000 12 C 2.711668 0.000000 13 C 5.889659 5.095860 0.000000 14 C 6.818396 6.335148 1.401071 0.000000 15 C 6.433990 5.365572 1.397198 2.386282 0.000000 16 C 8.022200 7.518012 2.434695 1.388838 2.763224 17 C 7.696598 6.719067 2.437828 2.770988 1.390493 18 C 8.414981 7.687480 2.819937 2.408243 2.403544 19 H 6.761778 6.510349 2.141223 1.081839 3.367212 20 H 6.059235 4.708559 2.143559 3.372957 1.085396 21 H 8.803162 8.457339 3.412055 2.146583 3.846879 22 H 8.265112 7.154528 3.414179 3.854459 2.149631 23 H 9.431343 8.721514 3.903220 3.390981 3.387874 24 H 3.338428 1.093301 4.703093 5.884968 5.125807 25 H 3.546437 1.088381 5.257547 6.595844 5.245302 26 C 1.535426 2.469805 6.560080 7.533624 7.157951 27 C 2.455369 1.537678 6.493363 7.652759 6.856240 28 H 6.509904 6.567397 6.912590 7.858967 6.173427 29 H 3.221850 3.132997 6.549915 7.779110 6.392852 30 H 4.252238 4.349523 3.048553 3.940180 3.033181 31 H 2.178385 3.441209 7.620698 8.558473 8.223179 32 H 2.164448 2.774484 6.294349 7.158081 7.064243 33 H 2.757971 2.171241 7.133651 8.344111 7.339504 34 H 1.092379 3.237025 6.584687 7.555282 6.964269 35 H 1.088876 3.608839 5.911349 6.647069 6.616556 36 H 5.398474 5.382299 7.568305 8.731936 7.036821 37 H 6.074255 6.174287 4.880906 5.607892 4.238784 38 H 3.428623 2.175692 7.067934 8.217635 7.459129 39 O 4.894549 3.435273 3.275284 4.136215 4.114080 40 O 4.892090 4.706707 2.640528 2.834156 3.981513 41 C 5.438127 4.442968 4.047983 4.515009 5.132868 42 C 4.963387 4.758898 3.901450 4.115054 5.188949 43 H 6.498000 5.386780 4.171381 4.422068 5.241497 44 H 5.496457 4.455178 5.070484 5.601725 6.087076 45 H 5.860266 5.834256 4.548280 4.444419 5.902553 46 H 4.155518 4.352293 4.546873 4.898088 5.766606 16 17 18 19 20 16 C 0.000000 17 C 2.399441 0.000000 18 C 1.389801 1.387753 0.000000 19 H 2.143578 3.852823 3.387141 0.000000 20 H 3.848558 2.140573 3.381979 4.267417 0.000000 21 H 1.083669 3.382130 2.146010 2.468982 4.932212 22 H 3.383606 1.083491 2.146113 4.936297 2.463517 23 H 2.149800 2.148041 1.083292 4.282707 4.277871 24 H 7.120928 6.507410 7.391638 5.985432 4.576068 25 H 7.661246 6.530597 7.637342 6.931614 4.417742 26 C 8.823318 8.504250 9.258949 7.408877 6.717405 27 C 8.888329 8.210541 9.138516 7.702317 6.224955 28 H 8.132608 6.505450 7.512394 8.576091 5.597643 29 H 8.694098 7.472008 8.561875 8.158131 5.614168 30 H 4.650617 3.906783 4.640606 4.451199 2.926823 31 H 9.849137 9.558507 10.303790 8.390060 7.774731 32 H 8.503614 8.426085 9.071318 6.908941 6.741066 33 H 9.513786 8.642498 9.650429 8.477314 6.617236 34 H 8.677162 8.164489 8.953366 7.586483 6.505477 35 H 7.851290 7.825206 8.381718 6.459965 6.412001 36 H 9.336561 7.763424 8.900721 9.310936 6.244191 37 H 5.780132 4.452808 5.255157 6.337896 4.015616 38 H 9.479904 8.829285 9.755732 8.226631 6.819164 39 O 5.411981 5.399981 5.948045 4.073529 4.038152 40 O 4.210643 5.062034 5.156307 2.312153 4.402112 41 C 5.820558 6.319220 6.612589 4.116131 5.257641 42 C 5.470733 6.326007 6.445709 3.479545 5.479697 43 H 5.603035 6.278917 6.434132 3.997601 5.492542 44 H 6.911592 7.317228 7.676946 5.188546 6.091957 45 H 5.706319 6.912169 6.830379 3.604687 6.326409 46 H 6.273064 6.978654 7.196584 4.305305 5.930111 21 22 23 24 25 21 H 0.000000 22 H 4.280021 0.000000 23 H 2.474869 2.476091 0.000000 24 H 8.025676 7.031950 8.447351 0.000000 25 H 8.663811 6.811266 8.623131 1.762808 0.000000 26 C 9.612824 9.081896 10.314075 2.912784 3.422545 27 C 9.781131 8.656563 10.180497 2.191511 2.222579 28 H 9.019333 6.232818 8.003160 7.354361 6.116837 29 H 9.662660 7.621054 9.447603 4.200042 2.887428 30 H 5.538706 4.393628 5.522390 4.646288 4.455310 31 H 10.613308 10.124693 11.353402 3.922469 4.297711 32 H 9.230791 9.099592 10.145087 2.796865 3.837218 33 H 10.440865 8.985023 10.658922 3.066988 2.448180 34 H 9.483934 8.630663 9.928384 4.079233 3.839547 35 H 8.531340 8.485361 9.385131 4.043331 4.498280 36 H 10.302140 7.623411 9.588588 6.370198 4.885587 37 H 6.608558 4.408903 5.774938 6.679088 5.950403 38 H 10.363448 9.278199 10.806591 2.430912 2.718538 39 O 6.185090 6.163341 7.004508 2.480480 3.916780 40 O 4.753230 6.053558 6.192560 4.108131 5.371452 41 C 6.398121 7.189795 7.644359 3.462291 5.103781 42 C 5.934343 7.292047 7.475177 4.004748 5.568192 43 H 6.085373 7.163843 7.403670 4.376495 5.936722 44 H 7.487612 8.143096 8.712243 3.439689 5.176847 45 H 5.980913 7.929306 7.800152 5.067329 6.657273 46 H 6.771271 7.904560 8.244382 3.731720 5.295404 26 27 28 29 30 26 C 0.000000 27 C 1.531469 0.000000 28 H 7.690722 7.335133 0.000000 29 H 3.878434 3.305757 4.274376 0.000000 30 H 5.447527 5.495354 4.282368 4.297454 0.000000 31 H 1.088880 2.188284 8.289952 4.355927 6.361051 32 H 1.093012 2.161702 8.408912 4.798739 5.659618 33 H 2.155774 1.092786 6.907646 2.674421 5.747867 34 H 2.176665 2.819756 6.003265 2.639722 4.516166 35 H 2.223865 3.431391 6.935910 4.128472 4.336407 36 H 6.289537 5.751574 2.472434 2.460807 4.951183 37 H 7.365512 7.237822 2.471432 4.948100 2.472581 38 H 2.186686 1.089031 8.297546 4.246285 6.419317 39 O 4.754945 4.553047 8.419246 6.215282 4.774995 40 O 5.286938 5.689966 8.338868 6.803212 4.116100 41 C 5.165146 5.265466 9.612922 7.295451 5.736888 42 C 4.981850 5.477645 9.355653 7.242260 5.255132 43 H 6.256217 6.290744 10.275784 8.220857 6.345806 44 H 4.923273 5.009813 10.195176 7.467390 6.493830 45 H 5.866621 6.472967 10.284124 8.285498 6.098858 46 H 4.099552 4.810686 9.201341 6.747894 5.269302 31 32 33 34 35 31 H 0.000000 32 H 1.762279 0.000000 33 H 2.468824 3.056043 0.000000 34 H 2.455240 3.065224 2.682413 0.000000 35 H 2.682087 2.475997 3.816652 1.770207 0.000000 36 H 6.706709 7.196244 5.057458 4.678800 6.095755 37 H 8.155676 7.802895 7.173620 5.944372 6.244506 38 H 2.604037 2.477671 1.759955 3.842148 4.311612 39 O 5.781762 4.178462 5.496200 5.839753 5.137355 40 O 6.245599 4.669777 6.573244 5.860142 4.634340 41 C 6.082205 4.340287 6.303863 6.482581 5.469628 42 C 5.849204 4.139761 6.479256 6.028526 4.705751 43 H 7.173831 5.431172 7.316710 7.532791 6.505793 44 H 5.734345 4.012187 6.088876 6.544662 5.591165 45 H 6.649594 4.956669 7.487215 6.927395 5.471365 46 H 4.884569 3.208259 5.807010 5.239256 3.835993 36 37 38 39 40 36 H 0.000000 37 H 4.284956 0.000000 38 H 6.645944 8.208994 0.000000 39 O 8.082324 7.046529 4.700486 0.000000 40 O 8.454528 6.506023 6.142178 2.419510 0.000000 41 C 9.274444 8.118157 5.296367 1.412751 2.321337 42 C 9.166179 7.706681 5.728675 2.341543 1.397225 43 H 10.094812 8.649894 6.275393 2.059675 2.769382 44 H 9.607895 8.883626 4.842117 2.059572 3.264870 45 H 10.186558 8.518026 6.676097 3.282658 2.055434 46 H 8.801405 7.738557 5.091139 2.793748 2.064204 41 42 43 44 45 41 C 0.000000 42 C 1.526073 0.000000 43 H 1.095746 2.167675 0.000000 44 H 1.092956 2.192054 1.776507 0.000000 45 H 2.186995 1.093200 2.414156 2.716368 0.000000 46 H 2.166743 1.100812 3.053667 2.411454 1.775089 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2801202 0.2048346 0.1306666 Leave Link 202 at Wed Mar 14 18:26:37 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2352.8749400987 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036808007 Hartrees. Nuclear repulsion after empirical dispersion term = 2352.8712592980 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3698 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.86D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 244 GePol: Fraction of low-weight points (<1% of avg) = 6.60% GePol: Cavity surface area = 396.820 Ang**2 GePol: Cavity volume = 503.862 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083740437 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2352.8628852542 Hartrees. Leave Link 301 at Wed Mar 14 18:26:37 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= 61075 NPrTT= 188181 LenC2= 52551 LenP2D= 112384. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.65D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 963 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 18:26:41 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 18:26:41 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000006 0.000072 0.000065 Rot= 1.000000 0.000051 -0.000015 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= -1555.75292899519 Leave Link 401 at Wed Mar 14 18:26:51 2018, MaxMem= 3087007744 cpu: 118.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3531. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 2169 648. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-11 for 2052 2035. E= -1556.37574189584 DIIS: error= 2.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37574189584 IErMin= 1 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-05 BMatP= 5.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=6.31D-04 OVMax= 1.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 E= -1556.37581319130 Delta-E= -0.000071295463 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37581319130 IErMin= 2 ErrMin= 5.66D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 5.54D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=9.85D-05 DE=-7.13D-05 OVMax= 3.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.14D+00 E= -1556.37581709529 Delta-E= -0.000003903983 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37581709529 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-01 0.117D+00 0.908D+00 Coeff: -0.241D-01 0.117D+00 0.908D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=7.89D-05 DE=-3.90D-06 OVMax= 9.71D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.34D-07 CP: 1.00D+00 1.16D+00 1.05D+00 E= -1556.37581724541 Delta-E= -0.000000150127 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37581724541 IErMin= 4 ErrMin= 7.11D-06 ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-02-0.114D+00 0.520D+00 0.591D+00 Coeff: 0.345D-02-0.114D+00 0.520D+00 0.591D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=5.52D-05 DE=-1.50D-07 OVMax= 4.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.16D+00 1.19D+00 6.50D-01 E= -1556.37581734735 Delta-E= -0.000000101937 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37581734735 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.431D-01 0.102D+00 0.178D+00 0.761D+00 Coeff: 0.259D-02-0.431D-01 0.102D+00 0.178D+00 0.761D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.90D-08 MaxDP=4.99D-06 DE=-1.02D-07 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.52D-08 CP: 1.00D+00 1.16D+00 1.21D+00 6.88D-01 9.89D-01 E= -1556.37581735003 Delta-E= -0.000000002685 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37581735003 IErMin= 6 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03-0.342D-02-0.182D-01 0.858D-03 0.265D+00 0.756D+00 Coeff: 0.566D-03-0.342D-02-0.182D-01 0.858D-03 0.265D+00 0.756D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=2.93D-06 DE=-2.69D-09 OVMax= 4.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.16D+00 1.21D+00 6.98D-01 1.06D+00 CP: 9.78D-01 E= -1556.37581735053 Delta-E= -0.000000000496 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37581735053 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.457D-02-0.228D-01-0.244D-01 0.167D-01 0.338D+00 Coeff-Com: 0.689D+00 Coeff: -0.100D-03 0.457D-02-0.228D-01-0.244D-01 0.167D-01 0.338D+00 Coeff: 0.689D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.27D-06 DE=-4.96D-10 OVMax= 1.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.31D-09 CP: 1.00D+00 1.16D+00 1.21D+00 6.96D-01 1.08D+00 CP: 1.06D+00 8.67D-01 E= -1556.37581735066 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37581735066 IErMin= 8 ErrMin= 3.70D-08 ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 5.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-04 0.231D-02-0.935D-02-0.110D-01-0.668D-02 0.108D+00 Coeff-Com: 0.310D+00 0.607D+00 Coeff: -0.784D-04 0.231D-02-0.935D-02-0.110D-01-0.668D-02 0.108D+00 Coeff: 0.310D+00 0.607D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=2.51D-07 DE=-1.26D-10 OVMax= 4.70D-07 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.37581735 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550701520960D+03 PE=-8.363898827607D+03 EE= 2.903958604041D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.25 (included in total energy above) Leave Link 502 at Wed Mar 14 18:46:50 2018, MaxMem= 3087007744 cpu: 14313.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 18:46:51 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.55218501D+02 Leave Link 801 at Wed Mar 14 18:46:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 18:46:51 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 14 18:46:51 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 18:46:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 18:46:52 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= 61075 NPrTT= 188181 LenC2= 52551 LenP2D= 112384. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 294 Leave Link 701 at Wed Mar 14 18:47:18 2018, MaxMem= 3087007744 cpu: 314.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 18:47:18 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 Mar 14 18:53:14 2018, MaxMem= 3087007744 cpu: 4260.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.07529017D+00 1.48609663D+00 7.13365517D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000002560 -0.000056340 0.000062234 2 6 -0.000054273 -0.000021298 -0.000021050 3 6 -0.000066699 0.000008865 -0.000013843 4 6 -0.000076485 -0.000049659 -0.000081539 5 6 -0.000119096 -0.000007697 -0.000065936 6 6 -0.000128300 -0.000065861 -0.000135376 7 6 -0.000140792 -0.000033344 -0.000131652 8 8 0.000019154 -0.000073101 0.000002958 9 14 0.000052654 -0.000044709 -0.000049602 10 1 0.000002881 -0.000001980 0.000001742 11 6 -0.000012927 0.000033644 0.000061003 12 6 0.000050127 -0.000039134 0.000056982 13 6 0.000038454 0.000023696 0.000030665 14 6 0.000065113 0.000078243 0.000068716 15 6 0.000053011 0.000038996 0.000026614 16 6 0.000101345 0.000110236 0.000133436 17 6 0.000089568 0.000069291 0.000087402 18 6 0.000110906 0.000126746 0.000127359 19 1 0.000004526 0.000005481 0.000006482 20 1 -0.000001824 0.000000400 0.000003005 21 1 0.000017308 0.000013557 0.000010403 22 1 0.000008336 0.000006874 0.000006586 23 1 0.000020692 0.000008977 0.000014516 24 1 0.000006001 -0.000003199 0.000005118 25 1 0.000005947 -0.000004737 0.000004758 26 6 0.000017786 0.000022045 0.000111926 27 6 0.000040683 -0.000023532 0.000099330 28 1 -0.000013708 -0.000011372 -0.000015103 29 1 -0.000008705 0.000006250 0.000003772 30 1 -0.000002909 -0.000003791 -0.000006552 31 1 -0.000002704 0.000005084 0.000009486 32 1 0.000001989 0.000002474 0.000010785 33 1 0.000003090 -0.000001169 0.000007311 34 1 -0.000003402 0.000003068 0.000002841 35 1 -0.000001486 0.000005039 0.000004104 36 1 -0.000011867 0.000000253 -0.000004787 37 1 -0.000007732 -0.000010818 -0.000016849 38 1 0.000003316 -0.000000536 0.000013310 39 8 0.000003152 0.000006352 -0.000079588 40 8 -0.000000852 -0.000065047 -0.000087229 41 6 -0.000026117 -0.000001034 -0.000111824 42 6 -0.000027438 -0.000054095 -0.000107728 43 1 0.000001090 0.000004910 -0.000008409 44 1 -0.000004141 0.000001334 -0.000011518 45 1 -0.000002432 -0.000001074 -0.000013020 46 1 -0.000005800 -0.000008288 -0.000011239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140792 RMS 0.000050837 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 18:53:14 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 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000010544 Current lowest Hessian eigenvalue = 0.0000001365 Pt 88 Step number 1 out of a maximum of 500 Point Number: 88 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761723 -0.075811 0.373153 2 6 1.617256 1.706493 0.366465 3 6 2.725877 2.490379 0.047170 4 6 0.403665 2.303164 0.692439 5 6 2.618569 3.870798 0.060931 6 6 0.303289 3.687916 0.704159 7 6 1.407345 4.468008 0.392103 8 8 0.423617 -0.722434 0.766575 9 14 -0.890096 -1.185897 -0.390172 10 1 -0.241165 -0.229517 -1.405120 11 6 3.062110 -0.630093 1.500652 12 6 2.503620 -0.723656 -1.151230 13 6 -2.500767 -0.156656 -0.375073 14 6 -3.653752 -0.532344 0.326700 15 6 -2.572681 1.014228 -1.134033 16 6 -4.818752 0.221340 0.266646 17 6 -3.731092 1.780765 -1.197084 18 6 -4.860884 1.381868 -0.496863 19 1 -3.626597 -1.435171 0.922133 20 1 -1.698480 1.330064 -1.694484 21 1 -5.698029 -0.095942 0.814863 22 1 -3.754439 2.683455 -1.795881 23 1 -5.769685 1.969316 -0.546955 24 1 1.856515 -1.543003 -1.475627 25 1 2.514709 0.024528 -1.941591 26 6 3.773059 -1.737200 0.709198 27 6 3.893498 -1.229385 -0.730599 28 1 1.325705 5.547330 0.403750 29 1 3.671880 2.028294 -0.214421 30 1 -0.456165 1.689162 0.931158 31 1 4.743500 -1.968782 1.145402 32 1 3.172022 -2.649876 0.730439 33 1 4.617579 -0.411700 -0.766334 34 1 3.740424 0.204375 1.692607 35 1 2.631785 -0.950459 2.448194 36 1 3.477010 4.481212 -0.186342 37 1 -0.639921 4.154779 0.956101 38 1 4.241968 -2.006240 -1.409607 39 8 -0.433279 -2.491504 -1.375806 40 8 -1.483751 -2.294273 0.794825 41 6 -0.720949 -3.763480 -0.832495 42 6 -0.869763 -3.543168 0.670241 43 1 -1.655787 -4.144956 -1.258186 44 1 0.082606 -4.462876 -1.076822 45 1 -1.476537 -4.320003 1.142934 46 1 0.119865 -3.543888 1.152345 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 23.51478 # 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 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 14 18:53:14 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 1.761784 -0.077220 0.374712 2 6 0 1.613917 1.704792 0.364981 3 6 0 2.721413 2.490410 0.046054 4 6 0 0.398402 2.299512 0.687307 5 6 0 2.610937 3.870623 0.056301 6 6 0 0.294813 3.684041 0.695367 7 6 0 1.397683 4.465885 0.383491 8 8 0 0.424362 -0.726162 0.766828 9 14 0 -0.888599 -1.186994 -0.391650 10 1 0 -0.238267 -0.229674 -1.404913 11 6 0 3.061308 -0.627725 1.504947 12 6 0 2.506880 -0.726228 -1.147593 13 6 0 -2.497392 -0.154823 -0.373466 14 6 0 -3.649234 -0.527576 0.331724 15 6 0 -2.568588 1.016257 -1.132207 16 6 0 -4.812391 0.229251 0.275380 17 6 0 -3.725182 1.785796 -1.191744 18 6 0 -4.853822 1.389919 -0.487943 19 1 0 -3.622641 -1.430541 0.926975 20 1 0 -1.695156 1.330016 -1.695029 21 1 0 -5.690775 -0.085673 0.826385 22 1 0 -3.748006 2.688536 -1.790487 23 1 0 -5.761177 1.979835 -0.535088 24 1 0 1.860652 -1.546110 -1.472403 25 1 0 2.519062 0.021173 -1.938683 26 6 0 3.774126 -1.735880 0.716668 27 6 0 3.896284 -1.230803 -0.723962 28 1 0 1.313529 5.545041 0.392212 29 1 0 3.668977 2.029880 -0.212635 30 1 0 -0.460537 1.684219 0.925833 31 1 0 4.744115 -1.965903 1.154704 32 1 0 3.173668 -2.648912 0.738920 33 1 0 4.620083 -0.412898 -0.760256 34 1 0 3.738629 0.207812 1.695804 35 1 0 2.630278 -0.946440 2.452719 36 1 0 3.468487 4.482382 -0.190730 37 1 0 -0.649973 4.149336 0.944289 38 1 0 4.245991 -2.008829 -1.400988 39 8 0 -0.433024 -2.490969 -1.380078 40 8 0 -1.483866 -2.297468 0.790557 41 6 0 -0.722633 -3.763861 -0.839976 42 6 0 -0.871588 -3.546926 0.663215 43 1 0 -1.657877 -4.142981 -1.266878 44 1 0 0.080015 -4.463784 -1.085750 45 1 0 -1.479607 -4.324005 1.133901 46 1 0 0.117898 -3.550192 1.145601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788163 0.000000 3 C 2.760730 1.394797 0.000000 4 C 2.757785 1.391066 2.417443 0.000000 5 C 4.050668 2.404195 1.384665 2.786013 0.000000 6 C 4.049927 2.401378 2.781142 1.388422 2.409906 7 C 4.557680 2.769609 2.401797 2.405003 1.390459 8 O 1.537393 2.736066 4.017748 3.026830 5.139688 9 Si 2.973792 3.898398 5.171757 3.869915 6.166596 10 H 2.681513 3.210182 4.273625 3.343578 5.202455 11 C 1.808107 2.972389 3.459286 4.040832 4.747267 12 C 1.814881 2.999187 3.437670 4.119180 4.753023 13 C 4.325086 4.572344 5.865934 3.941398 6.517970 14 C 5.429897 5.717108 7.055139 4.949971 7.655700 15 C 4.713662 4.495442 5.616541 3.709501 6.032199 16 C 6.582064 6.594140 7.869158 5.622101 8.271238 17 C 6.002617 5.562008 6.602062 4.560557 6.786054 18 C 6.831025 6.531330 7.673358 5.458427 7.884967 19 H 5.579292 6.129249 7.509787 5.489947 8.229089 20 H 4.267854 3.915873 4.887123 3.316389 5.297573 21 H 7.466238 7.535064 8.832329 6.541141 9.228419 22 H 6.534162 5.862082 6.727965 4.845977 6.726373 23 H 7.852016 7.434903 8.517791 6.287834 8.603320 24 H 2.362043 3.742355 4.397739 4.646647 5.678103 25 H 2.436175 2.993447 3.174470 4.072327 4.336665 26 C 2.630135 4.077795 4.406751 5.261251 5.763850 27 C 2.663443 3.874624 3.977520 5.166235 5.318408 28 H 5.640129 3.852076 3.381233 3.384966 2.144710 29 H 2.902108 2.159304 1.084843 3.402831 2.140119 30 H 2.888790 2.149031 3.398347 1.083169 3.869160 31 H 3.615219 4.888333 5.017883 6.107163 6.310465 32 H 2.956292 4.639761 5.205499 5.673769 6.579283 33 H 3.093656 3.845492 3.561500 5.222567 4.801249 34 H 2.394670 2.920007 2.994437 4.068095 4.168434 35 H 2.414112 3.524297 4.196698 4.316730 5.380268 36 H 4.901279 3.385743 2.140593 3.867984 1.081973 37 H 4.899466 3.381803 3.863303 2.141724 3.391126 38 H 3.613241 4.882360 4.966026 6.142208 6.274157 39 O 3.704409 4.983934 6.066173 5.283375 7.197133 40 O 3.954323 5.078923 6.415795 4.968482 7.439885 41 C 4.608591 6.067746 7.194609 6.352464 8.378624 42 C 4.365403 5.817836 7.052657 5.982833 8.216834 43 H 5.560513 6.896669 8.056292 7.039377 9.175588 44 H 4.919678 6.519877 7.524544 6.999090 8.784769 45 H 5.396125 6.819642 8.078875 6.899082 9.222022 46 H 3.918950 5.519266 6.669046 5.874330 7.903816 6 7 8 9 10 6 C 0.000000 7 C 1.387395 0.000000 8 O 4.412684 5.296381 0.000000 9 Si 5.129236 6.146785 1.810609 0.000000 10 H 4.473535 5.284221 2.324229 1.538212 0.000000 11 C 5.186544 5.474502 2.740072 4.417197 4.417344 12 C 5.266898 5.525628 2.828761 3.508993 2.801537 13 C 4.865767 6.090609 3.188000 1.911524 2.484578 14 C 5.781476 7.099908 4.101577 2.929028 3.839186 15 C 4.319278 5.470701 3.949697 2.867944 2.656521 16 C 6.180251 7.518362 5.345832 4.224550 4.894549 17 C 4.829585 5.992327 5.231124 4.186148 4.033130 18 C 5.759485 7.021558 5.823356 4.729984 4.976672 19 H 6.446630 7.763173 4.110965 3.045172 4.281795 20 H 3.900693 4.870275 3.844603 2.946977 2.153909 21 H 7.074968 8.435583 6.148876 5.075177 5.893155 22 H 4.849215 5.862018 5.967301 5.015245 4.580707 23 H 6.410410 7.633709 6.875922 5.813037 6.011744 24 H 5.874143 6.308943 2.783774 2.975798 2.478512 25 H 5.030119 5.138623 3.502295 3.932573 2.819698 26 C 6.440622 6.649840 3.498995 4.823966 4.782161 27 C 6.256259 6.318363 3.812002 4.796609 4.308186 28 H 2.143130 1.082468 6.344994 7.126297 6.243802 29 H 3.865966 3.383528 4.368368 5.581382 4.668368 30 H 2.150106 3.388920 2.572599 3.187925 3.024032 31 H 7.206187 7.291177 4.510839 5.892824 5.864321 32 H 6.956722 7.341715 3.355059 4.462892 4.700003 33 H 6.132839 5.957730 4.475958 5.575004 4.904358 34 H 4.994488 5.033227 3.566464 5.264427 5.061773 35 H 5.475768 5.924040 2.785106 4.531092 4.860415 36 H 3.390387 2.149007 6.108400 7.153069 6.117004 37 H 1.082166 2.146530 4.995616 5.506188 4.986380 38 H 7.239840 7.295145 4.577063 5.296998 4.824311 39 O 6.554995 7.406718 2.908412 1.698495 2.269802 40 O 6.241090 7.362877 2.472023 1.727746 3.263032 41 C 7.672269 8.586112 3.622848 2.620836 3.611681 42 C 7.324508 8.332645 3.105951 2.585016 3.960103 43 H 8.302149 9.282927 4.488467 3.177368 4.165131 44 H 8.342995 9.145157 4.185742 3.486737 4.258034 45 H 8.213993 9.279228 4.087091 3.537998 4.974942 46 H 7.250389 8.153291 2.865752 2.993473 4.202121 11 12 13 14 15 11 C 0.000000 12 C 2.711653 0.000000 13 C 5.886529 5.095931 0.000000 14 C 6.813065 6.334475 1.401063 0.000000 15 C 6.430629 5.366271 1.397206 2.386275 0.000000 16 C 8.015072 7.517281 2.434694 1.388847 2.763211 17 C 7.691143 6.719435 2.437837 2.770995 1.390484 18 C 8.407840 7.687207 2.819946 2.408251 2.403538 19 H 6.756756 6.509295 2.141212 1.081839 3.367206 20 H 6.057768 4.710088 2.143561 3.372950 1.085401 21 H 8.795069 8.456267 3.412056 2.146593 3.846867 22 H 8.259796 7.155244 3.414187 3.854466 2.149622 23 H 9.423235 8.721164 3.903227 3.390985 3.387870 24 H 3.339104 1.093306 4.704879 5.886521 5.128316 25 H 3.545939 1.088384 5.257916 6.595736 5.246406 26 C 1.535416 2.469976 6.558969 7.530900 7.156998 27 C 2.455386 1.537694 6.493048 7.651395 6.856421 28 H 6.511217 6.566879 6.899118 7.842789 6.156668 29 H 3.222144 3.133807 6.543920 7.771300 6.385942 30 H 4.252511 4.349128 3.036286 3.925913 3.020858 31 H 2.178354 3.441306 7.619365 8.555371 8.221852 32 H 2.164398 2.774933 6.294346 7.156665 7.064565 33 H 2.758093 2.171137 7.132647 8.341893 7.338789 34 H 1.092388 3.236440 6.580375 7.548644 6.959325 35 H 1.088870 3.609151 5.908212 6.641260 6.613023 36 H 5.399473 5.382369 7.558358 8.719782 7.024719 37 H 6.075217 6.173558 4.865719 5.589661 4.220083 38 H 3.428612 2.175726 7.068688 8.217723 7.460689 39 O 4.899531 3.436771 3.276043 4.138742 4.113722 40 O 4.894590 4.706514 2.640665 2.834053 3.981760 41 C 5.445385 4.444276 4.048772 4.517899 5.132492 42 C 4.969700 4.759140 3.901835 4.116027 5.189026 43 H 6.504671 5.388287 4.172335 4.426306 5.240732 44 H 5.505921 4.456773 5.071244 5.604485 6.086715 45 H 5.866862 5.834492 4.548640 4.445632 5.902501 46 H 4.163365 4.352097 4.547069 4.897947 5.766981 16 17 18 19 20 16 C 0.000000 17 C 2.399439 0.000000 18 C 1.389794 1.387762 0.000000 19 H 2.143592 3.852831 3.387150 0.000000 20 H 3.848551 2.140569 3.381984 4.267408 0.000000 21 H 1.083671 3.382129 2.146000 2.469001 4.932208 22 H 3.383608 1.083491 2.146126 4.936305 2.463510 23 H 2.149790 2.148051 1.083290 4.282712 4.277880 24 H 7.122932 6.510139 7.394159 5.986391 4.578803 25 H 7.661303 6.531646 7.637900 6.931088 4.419510 26 C 8.819567 8.501992 9.255441 7.406054 6.717816 27 C 8.886589 8.210082 9.137190 7.700632 6.226152 28 H 8.111607 6.483013 7.488386 8.562154 5.583476 29 H 8.684125 7.462695 8.551224 8.151130 5.609031 30 H 4.634507 3.892604 4.624535 4.438540 2.918675 31 H 9.844730 9.555630 10.299525 8.386959 7.774849 32 H 8.501519 8.425451 9.069616 6.907214 6.742509 33 H 9.510861 8.640827 9.647755 8.474954 6.617689 34 H 8.668218 8.156987 8.944067 7.580475 6.502547 35 H 7.843237 7.819149 8.373638 6.454553 6.410573 36 H 9.320908 7.747418 8.883270 9.300324 6.234064 37 H 5.756756 4.427852 5.228577 6.322348 4.000872 38 H 9.480163 8.830774 9.756625 8.226129 6.821406 39 O 5.414702 5.400416 5.949845 4.076844 4.036347 40 O 4.210557 5.062218 5.156353 2.311824 4.402433 41 C 5.823666 6.319631 6.614537 4.120261 5.255901 42 C 5.471733 6.326279 6.446378 3.480941 5.479429 43 H 5.607667 6.279314 6.436908 4.003826 5.489845 44 H 6.914686 7.317650 7.678929 5.192426 6.090202 45 H 5.707596 6.912373 6.831151 3.606598 6.325919 46 H 6.272896 6.978912 7.196608 4.304922 5.930664 21 22 23 24 25 21 H 0.000000 22 H 4.280024 0.000000 23 H 2.474851 2.476115 0.000000 24 H 8.027537 7.034945 8.450038 0.000000 25 H 8.663627 6.812703 8.623734 1.762752 0.000000 26 C 9.608308 9.079854 10.309968 2.913662 3.422471 27 C 9.778886 8.656435 10.178921 2.191662 2.222551 28 H 8.997428 6.208295 7.976343 7.352589 6.115514 29 H 9.651947 7.611509 9.435798 4.200566 2.887291 30 H 5.522481 4.381153 5.506221 4.644834 4.455242 31 H 10.608015 10.121959 11.348366 3.923299 4.297485 32 H 9.228011 9.099220 10.142970 2.798237 3.837632 33 H 10.437352 8.983606 10.655818 3.066885 2.447734 34 H 9.473948 8.623103 9.917825 4.079286 3.838186 35 H 8.522078 8.479407 9.375852 4.044565 4.498117 36 H 10.285608 7.606239 9.569119 6.369501 4.884582 37 H 6.584747 4.383006 5.746277 6.676957 5.949458 38 H 10.363351 9.280136 10.807527 2.430854 2.718880 39 O 6.188528 6.163182 7.006520 2.482384 3.916338 40 O 4.753041 6.053788 6.192580 4.107472 5.371059 41 C 6.402208 7.189560 7.646563 3.462909 5.103157 42 C 5.935610 7.292148 7.475902 4.003656 5.567558 43 H 6.091614 7.163269 7.406853 4.377902 5.936187 44 H 7.491737 8.142854 8.714527 3.439911 5.176029 45 H 5.982639 7.929275 7.801011 5.066246 6.656628 46 H 6.770929 7.904907 8.244358 3.729274 5.294624 26 27 28 29 30 26 C 0.000000 27 C 1.531483 0.000000 28 H 7.692309 7.336793 0.000000 29 H 3.880155 3.308349 4.274381 0.000000 30 H 5.447311 5.495550 4.282290 4.297496 0.000000 31 H 1.088882 2.188281 8.292442 4.357960 6.361145 32 H 1.093011 2.161766 8.409589 4.800195 5.658480 33 H 2.155743 1.092781 6.910755 2.677995 5.749217 34 H 2.176673 2.819527 6.005537 2.639493 4.517258 35 H 2.223843 3.431463 6.936774 4.128133 4.336459 36 H 6.291547 5.753940 2.472430 2.460781 4.951127 37 H 7.366155 7.238606 2.471461 4.948121 2.472454 38 H 2.186693 1.089030 8.299148 4.249270 6.419043 39 O 4.760947 4.556469 8.412426 6.215094 4.769714 40 O 5.288415 5.690128 8.336009 6.803243 4.113312 41 C 5.172687 5.269178 9.608324 7.297069 5.733093 42 C 4.986522 5.479169 9.354787 7.244626 5.253838 43 H 6.263805 6.294780 10.268379 8.221375 6.340179 44 H 4.933217 5.014676 10.192277 7.470652 6.491271 45 H 5.871472 6.474547 10.283471 8.288119 6.097586 46 H 4.104110 4.811553 9.204368 6.752197 5.270858 31 32 33 34 35 31 H 0.000000 32 H 1.762294 0.000000 33 H 2.468660 3.056044 0.000000 34 H 2.455367 3.065237 2.682252 0.000000 35 H 2.681875 2.476043 3.816700 1.770214 0.000000 36 H 6.709530 7.197675 5.061058 4.680164 6.096107 37 H 8.156997 7.802473 7.175859 5.946446 6.245185 38 H 2.604138 2.477659 1.759965 3.842010 4.311642 39 O 5.788227 4.186087 5.498768 5.843556 5.143901 40 O 6.247422 4.671060 6.573798 5.862623 4.638345 41 C 6.090708 4.349389 6.307132 6.489007 5.479207 42 C 5.854683 4.144424 6.481269 6.034765 4.714649 43 H 7.182564 5.440523 7.320039 7.538512 6.514718 44 H 5.745683 4.024161 6.093262 6.553343 5.603241 45 H 6.655508 4.961342 7.489380 6.934196 5.480728 46 H 4.889983 3.211763 5.809008 5.247381 3.847095 36 37 38 39 40 36 H 0.000000 37 H 4.284962 0.000000 38 H 6.648689 8.209372 0.000000 39 O 8.078611 7.038707 4.703836 0.000000 40 O 8.453111 6.502330 6.141453 2.419373 0.000000 41 C 9.272946 8.112187 5.299254 1.412741 2.321298 42 C 9.167075 7.704581 5.728550 2.341459 1.397229 43 H 10.091313 8.641045 6.279192 2.059666 2.769339 44 H 9.608158 8.879177 4.845775 2.059572 3.264839 45 H 10.187774 8.515971 6.675940 3.282598 2.055421 46 H 8.805367 7.740342 5.089408 2.793658 2.064225 41 42 43 44 45 41 C 0.000000 42 C 1.526052 0.000000 43 H 1.095746 2.167670 0.000000 44 H 1.092950 2.192043 1.776510 0.000000 45 H 2.186999 1.093199 2.414185 2.716396 0.000000 46 H 2.166717 1.100813 3.053659 2.411434 1.775090 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2799136 0.2052851 0.1307955 Leave Link 202 at Wed Mar 14 18:53:15 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2353.3071677294 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036826851 Hartrees. Nuclear repulsion after empirical dispersion term = 2353.3034850443 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3690 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.66D-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) = 6.26% GePol: Cavity surface area = 396.779 Ang**2 GePol: Cavity volume = 503.839 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083728437 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2353.2951122006 Hartrees. Leave Link 301 at Wed Mar 14 18:53:15 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= 61075 NPrTT= 188181 LenC2= 52571 LenP2D= 112421. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.65D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 963 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 18:53:18 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 18:53:19 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000006 0.000073 0.000068 Rot= 1.000000 0.000047 -0.000019 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= -1555.75292537844 Leave Link 401 at Wed Mar 14 18:53:29 2018, MaxMem= 3087007744 cpu: 119.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 1953. Iteration 1 A*A^-1 deviation from orthogonality is 9.13D-15 for 3025 2629. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3389. Iteration 1 A^-1*A deviation from orthogonality is 5.68D-11 for 2033 2032. E= -1556.37578968753 DIIS: error= 2.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37578968753 IErMin= 1 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-05 BMatP= 5.50D-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= 0.693 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=6.67D-04 OVMax= 1.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 E= -1556.37586059997 Delta-E= -0.000070912442 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37586059997 IErMin= 2 ErrMin= 5.59D-05 ErrMax= 5.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 5.50D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.01D-04 DE=-7.09D-05 OVMax= 3.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.14D+00 E= -1556.37586447681 Delta-E= -0.000003876839 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37586447681 IErMin= 3 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-01 0.120D+00 0.904D+00 Coeff: -0.245D-01 0.120D+00 0.904D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.80D-07 MaxDP=7.77D-05 DE=-3.88D-06 OVMax= 9.73D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 1.16D+00 1.06D+00 E= -1556.37586462548 Delta-E= -0.000000148668 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37586462548 IErMin= 4 ErrMin= 7.12D-06 ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-02-0.114D+00 0.519D+00 0.592D+00 Coeff: 0.348D-02-0.114D+00 0.519D+00 0.592D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=5.47D-05 DE=-1.49D-07 OVMax= 4.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.16D+00 1.20D+00 6.52D-01 E= -1556.37586472734 Delta-E= -0.000000101862 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37586472734 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.430D-01 0.101D+00 0.177D+00 0.763D+00 Coeff: 0.259D-02-0.430D-01 0.101D+00 0.177D+00 0.763D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=5.02D-06 DE=-1.02D-07 OVMax= 1.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.51D-08 CP: 1.00D+00 1.16D+00 1.21D+00 6.88D-01 9.96D-01 E= -1556.37586473003 Delta-E= -0.000000002690 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37586473003 IErMin= 6 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-03-0.333D-02-0.185D-01 0.170D-03 0.266D+00 0.756D+00 Coeff: 0.563D-03-0.333D-02-0.185D-01 0.170D-03 0.266D+00 0.756D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=2.91D-06 DE=-2.69D-09 OVMax= 4.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.16D+00 1.21D+00 6.99D-01 1.06D+00 CP: 9.74D-01 E= -1556.37586473065 Delta-E= -0.000000000625 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37586473065 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-11 BMatP= 3.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.460D-02-0.229D-01-0.246D-01 0.169D-01 0.338D+00 Coeff-Com: 0.688D+00 Coeff: -0.102D-03 0.460D-02-0.229D-01-0.246D-01 0.169D-01 0.338D+00 Coeff: 0.688D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.28D-06 DE=-6.25D-10 OVMax= 1.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.32D-09 CP: 1.00D+00 1.16D+00 1.22D+00 6.96D-01 1.09D+00 CP: 1.06D+00 8.68D-01 E= -1556.37586473066 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37586473066 IErMin= 8 ErrMin= 3.65D-08 ErrMax= 3.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 5.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-04 0.231D-02-0.936D-02-0.111D-01-0.666D-02 0.108D+00 Coeff-Com: 0.309D+00 0.607D+00 Coeff: -0.792D-04 0.231D-02-0.936D-02-0.111D-01-0.666D-02 0.108D+00 Coeff: 0.309D+00 0.607D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=2.48D-07 DE=-2.27D-12 OVMax= 4.75D-07 Error on total polarization charges = 0.01676 SCF Done: E(RM062X) = -1556.37586473 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550701694856D+03 PE=-8.364764279030D+03 EE= 2.904391607243D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.25 (included in total energy above) Leave Link 502 at Wed Mar 14 19:13:30 2018, MaxMem= 3087007744 cpu: 14341.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 19:13:30 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.55674684D+02 Leave Link 801 at Wed Mar 14 19:13:30 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 19:13:30 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 Mar 14 19:13:30 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 19:13:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 19:13:31 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= 61075 NPrTT= 188181 LenC2= 52571 LenP2D= 112421. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 294 Leave Link 701 at Wed Mar 14 19:13:58 2018, MaxMem= 3087007744 cpu: 317.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 19:13:58 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 Wed Mar 14 19:19:54 2018, MaxMem= 3087007744 cpu: 4263.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.07125097D+00 1.48588064D+00 7.15692857D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000001394 -0.000054906 0.000060023 2 6 -0.000050711 -0.000021861 -0.000021467 3 6 -0.000066362 0.000008576 -0.000017979 4 6 -0.000074495 -0.000046357 -0.000073705 5 6 -0.000114587 -0.000009206 -0.000068259 6 6 -0.000121953 -0.000064757 -0.000125349 7 6 -0.000137607 -0.000032049 -0.000125653 8 8 0.000018406 -0.000070742 0.000001887 9 14 0.000050702 -0.000044373 -0.000050444 10 1 0.000002757 -0.000001994 0.000001720 11 6 -0.000013837 0.000032950 0.000059465 12 6 0.000048959 -0.000038073 0.000056130 13 6 0.000035173 0.000021675 0.000029976 14 6 0.000065998 0.000078727 0.000068503 15 6 0.000049700 0.000036461 0.000021767 16 6 0.000101070 0.000109502 0.000134247 17 6 0.000085187 0.000064938 0.000083042 18 6 0.000110407 0.000125054 0.000123662 19 1 0.000005168 0.000005520 0.000007222 20 1 -0.000002911 -0.000000016 0.000002962 21 1 0.000018673 0.000013982 0.000009889 22 1 0.000007796 0.000006550 0.000005976 23 1 0.000020954 0.000008704 0.000014016 24 1 0.000005620 -0.000002989 0.000004866 25 1 0.000005906 -0.000004688 0.000004764 26 6 0.000016097 0.000021547 0.000109864 27 6 0.000038949 -0.000023629 0.000097706 28 1 -0.000013472 -0.000011345 -0.000014344 29 1 -0.000007214 0.000005137 0.000002342 30 1 -0.000002225 -0.000002716 -0.000004508 31 1 -0.000003083 0.000004994 0.000009135 32 1 0.000001358 0.000002131 0.000010450 33 1 0.000002970 -0.000000923 0.000007283 34 1 -0.000003513 0.000002929 0.000002561 35 1 -0.000001537 0.000005023 0.000003857 36 1 -0.000011433 -0.000000141 -0.000005321 37 1 -0.000008913 -0.000009715 -0.000015020 38 1 0.000003004 -0.000000396 0.000013251 39 8 0.000003644 0.000005583 -0.000077974 40 8 -0.000001687 -0.000063146 -0.000086646 41 6 -0.000026131 -0.000000521 -0.000109995 42 6 -0.000027634 -0.000053002 -0.000106322 43 1 0.000001284 0.000005036 -0.000008170 44 1 -0.000004062 0.000001306 -0.000011340 45 1 -0.000002342 -0.000000803 -0.000012961 46 1 -0.000005468 -0.000007979 -0.000011109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137607 RMS 0.000049519 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 19:19:54 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 Pt 89 Step number 1 out of a maximum of 500 Point Number: 89 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761784 -0.077220 0.374712 2 6 1.613917 1.704792 0.364981 3 6 2.721413 2.490410 0.046054 4 6 0.398402 2.299512 0.687307 5 6 2.610937 3.870623 0.056301 6 6 0.294813 3.684041 0.695367 7 6 1.397683 4.465885 0.383491 8 8 0.424362 -0.726162 0.766828 9 14 -0.888599 -1.186994 -0.391650 10 1 -0.238267 -0.229674 -1.404913 11 6 3.061308 -0.627725 1.504947 12 6 2.506880 -0.726228 -1.147593 13 6 -2.497392 -0.154823 -0.373466 14 6 -3.649234 -0.527576 0.331724 15 6 -2.568588 1.016257 -1.132207 16 6 -4.812391 0.229251 0.275380 17 6 -3.725182 1.785796 -1.191744 18 6 -4.853822 1.389919 -0.487943 19 1 -3.622641 -1.430541 0.926975 20 1 -1.695156 1.330016 -1.695029 21 1 -5.690775 -0.085673 0.826385 22 1 -3.748006 2.688536 -1.790487 23 1 -5.761177 1.979835 -0.535088 24 1 1.860652 -1.546110 -1.472403 25 1 2.519062 0.021173 -1.938683 26 6 3.774126 -1.735880 0.716668 27 6 3.896284 -1.230803 -0.723962 28 1 1.313529 5.545041 0.392212 29 1 3.668977 2.029880 -0.212635 30 1 -0.460537 1.684219 0.925833 31 1 4.744115 -1.965903 1.154704 32 1 3.173668 -2.648912 0.738920 33 1 4.620083 -0.412898 -0.760256 34 1 3.738629 0.207812 1.695804 35 1 2.630278 -0.946440 2.452719 36 1 3.468487 4.482382 -0.190730 37 1 -0.649973 4.149336 0.944289 38 1 4.245991 -2.008829 -1.400988 39 8 -0.433024 -2.490969 -1.380078 40 8 -1.483866 -2.297468 0.790557 41 6 -0.722633 -3.763861 -0.839976 42 6 -0.871588 -3.546926 0.663215 43 1 -1.657877 -4.142981 -1.266878 44 1 0.080015 -4.463784 -1.085750 45 1 -1.479607 -4.324005 1.133901 46 1 0.117898 -3.550192 1.145601 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 23.78390 # 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 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 14 19:19:54 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 1.761805 -0.078618 0.376259 2 6 0 1.610570 1.703092 0.363495 3 6 0 2.716861 2.490411 0.044589 4 6 0 0.393274 2.295887 0.682602 5 6 0 2.603273 3.870406 0.051390 6 6 0 0.286527 3.680180 0.687052 7 6 0 1.388127 4.463741 0.375001 8 8 0 0.425062 -0.729877 0.767039 9 14 0 -0.887116 -1.188103 -0.393197 10 1 0 -0.235376 -0.229854 -1.404771 11 6 0 3.060425 -0.625350 1.509255 12 6 0 2.510138 -0.728785 -1.143940 13 6 0 -2.494024 -0.153009 -0.371929 14 6 0 -3.644597 -0.522665 0.336936 15 6 0 -2.564582 1.018143 -1.130634 16 6 0 -4.805866 0.237347 0.284380 17 6 0 -3.719326 1.790705 -1.186611 18 6 0 -4.846684 1.398015 -0.478964 19 1 0 -3.618498 -1.425656 0.932167 20 1 0 -1.692002 1.329724 -1.695990 21 1 0 -5.683253 -0.075081 0.838390 22 1 0 -3.741693 2.693392 -1.785451 23 1 0 -5.752561 1.990428 -0.523106 24 1 0 1.864765 -1.549169 -1.469198 25 1 0 2.523477 0.017841 -1.935747 26 6 0 3.775078 -1.734590 0.724191 27 6 0 3.899027 -1.232268 -0.717263 28 1 0 1.301504 5.542722 0.380839 29 1 0 3.665874 2.031417 -0.211520 30 1 0 -0.464695 1.679335 0.921267 31 1 0 4.744582 -1.963102 1.164088 32 1 0 3.175140 -2.647940 0.747441 33 1 0 4.622585 -0.414181 -0.754102 34 1 0 3.736775 0.211244 1.698974 35 1 0 2.628679 -0.942366 2.457265 36 1 0 3.459871 4.483486 -0.195665 37 1 0 -0.659729 4.143922 0.933282 38 1 0 4.249946 -2.011485 -1.392288 39 8 0 -0.432735 -2.490438 -1.384394 40 8 0 -1.484017 -2.300668 0.786203 41 6 0 -0.724336 -3.764232 -0.847531 42 6 0 -0.873456 -3.550688 0.656106 43 1 0 -1.659988 -4.140957 -1.275658 44 1 0 0.077384 -4.464700 -1.094748 45 1 0 -1.482734 -4.327999 1.124773 46 1 0 0.115879 -3.556510 1.138780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788163 0.000000 3 C 2.760805 1.394794 0.000000 4 C 2.757716 1.391058 2.417427 0.000000 5 C 4.050728 2.404188 1.384679 2.785971 0.000000 6 C 4.049889 2.401386 2.781157 1.388410 2.409889 7 C 4.557704 2.769620 2.401820 2.404983 1.390450 8 O 1.537442 2.736351 4.018026 3.027109 5.139977 9 Si 2.973180 3.894871 5.168343 3.864573 6.161898 10 H 2.680238 3.204772 4.268043 3.336420 5.195235 11 C 1.808040 2.972623 3.459948 4.041123 4.748281 12 C 1.814862 2.999268 3.437812 4.118981 4.752898 13 C 4.321736 4.564389 5.857856 3.930091 6.507650 14 C 5.424750 5.707143 7.045016 4.936409 7.643069 15 C 4.710757 4.487033 5.607349 3.697211 6.019910 16 C 6.575909 6.582197 7.856540 5.606000 8.255226 17 C 5.998310 5.551422 6.590140 4.545618 6.770012 18 C 6.825246 6.519121 7.659938 5.441744 7.867392 19 H 5.574155 6.120098 7.500676 5.477817 8.217936 20 H 4.266899 3.909969 4.880049 3.307498 5.287513 21 H 7.459387 7.522451 8.818944 6.524564 9.211555 22 H 6.530354 5.851955 6.715889 4.831899 6.709541 23 H 7.845731 7.421880 8.503138 6.270432 8.583957 24 H 2.361956 3.741735 4.397252 4.645427 5.677092 25 H 2.436149 2.993323 3.173757 4.072224 4.335590 26 C 2.629936 4.078340 4.408209 5.261470 5.765567 27 C 2.663535 3.875747 3.979481 5.166991 5.320440 28 H 5.640156 3.852087 3.381258 3.384949 2.144710 29 H 2.902277 2.159332 1.084847 3.402838 2.140122 30 H 2.888725 2.149046 3.398339 1.083148 3.869097 31 H 3.615095 4.889168 5.019831 6.107757 6.312932 32 H 2.955792 4.639695 5.206406 5.673130 6.580300 33 H 3.094249 3.847610 3.564596 5.224524 4.804594 34 H 2.394599 2.920594 2.995299 4.069122 4.169992 35 H 2.414149 3.524041 4.196753 4.316566 5.380674 36 H 4.901360 3.385730 2.140593 3.867940 1.081972 37 H 4.899382 3.381799 3.863319 2.141702 3.391125 38 H 3.613113 4.883356 4.968102 6.142682 6.276335 39 O 3.705776 4.981556 6.063893 5.278604 7.192993 40 O 3.954861 5.077918 6.414967 4.966214 7.438283 41 C 4.611107 6.067125 7.194322 6.349441 8.376679 42 C 4.367858 5.818781 7.054020 5.982286 8.217418 43 H 5.562383 6.894656 8.054496 7.034461 9.171608 44 H 4.923297 6.520644 7.525855 6.997450 8.784518 45 H 5.398569 6.820714 8.080477 6.898608 9.222877 46 H 3.922530 5.522552 6.672901 5.876699 7.907504 6 7 8 9 10 6 C 0.000000 7 C 1.387396 0.000000 8 O 4.412957 5.296684 0.000000 9 Si 5.122944 6.140863 1.810505 0.000000 10 H 4.465028 5.275717 2.324427 1.538275 0.000000 11 C 5.187303 5.475578 2.739881 4.418042 4.417043 12 C 5.266493 5.525253 2.828318 3.509405 2.802644 13 C 4.852447 6.078107 3.186077 1.911550 2.484786 14 C 5.765434 7.084773 4.097567 2.929096 3.839541 15 C 4.303399 5.455547 3.949013 2.867966 2.656661 16 C 6.160172 7.499078 5.341451 4.224645 4.894986 17 C 4.809114 5.972422 5.229343 4.186193 4.033381 18 C 5.737397 7.000057 5.819945 4.730068 4.977072 19 H 6.432640 7.749950 4.106306 3.045237 4.282142 20 H 3.888201 4.857804 3.845832 2.946958 2.153799 21 H 7.054300 8.415464 6.143725 5.075288 5.893648 22 H 4.828413 5.840953 5.966224 5.015275 4.580889 23 H 6.386730 7.610078 6.872231 5.813131 6.012181 24 H 5.872508 6.307404 2.782938 2.976743 2.480995 25 H 5.029488 5.137568 3.502496 3.932671 2.820382 26 C 6.441358 6.651224 3.497697 4.825272 4.783351 27 C 6.257348 6.319982 3.811034 4.797305 4.309384 28 H 2.143130 1.082468 6.345297 7.119915 6.234825 29 H 3.865985 3.383540 4.368659 5.579250 4.664434 30 H 2.150017 3.388845 2.572889 3.182523 3.017954 31 H 7.207527 7.293337 4.509628 5.894216 5.865421 32 H 6.956495 7.342216 3.352950 4.464762 4.702209 33 H 6.135317 5.960765 4.475794 5.575483 4.904807 34 H 4.996171 5.035156 3.566743 5.264572 5.060216 35 H 5.476062 5.924591 2.785308 4.532806 4.860638 36 H 3.390370 2.148994 6.108684 7.148583 6.110022 37 H 1.082167 2.146550 4.995830 5.499248 4.977598 38 H 7.240677 7.296703 4.575473 5.297693 4.826228 39 O 6.548644 7.400784 2.909304 1.698532 2.269273 40 O 6.238205 7.360403 2.472314 1.727737 3.263088 41 C 7.667859 8.582344 3.624260 2.620947 3.611291 42 C 7.323385 8.332158 3.107318 2.585156 3.960088 43 H 8.295260 9.276665 4.489489 3.177329 4.164483 44 H 8.340121 9.143045 4.187605 3.486908 4.257682 45 H 8.212967 9.278939 4.088294 3.538071 4.974866 46 H 7.252782 8.156372 2.867688 2.993710 4.202341 11 12 13 14 15 11 C 0.000000 12 C 2.711633 0.000000 13 C 5.883354 5.095994 0.000000 14 C 6.807511 6.333739 1.401055 0.000000 15 C 6.427346 5.367003 1.397215 2.386270 0.000000 16 C 8.007690 7.516477 2.434694 1.388858 2.763198 17 C 7.685703 6.719812 2.437846 2.771003 1.390474 18 C 8.400559 7.686892 2.819954 2.408260 2.403533 19 H 6.751409 6.508151 2.141201 1.081838 3.367201 20 H 6.056522 4.711709 2.143565 3.372945 1.085405 21 H 8.786624 8.455094 3.412056 2.146603 3.846856 22 H 8.254571 7.155992 3.414194 3.854475 2.149613 23 H 9.414961 8.720765 3.903234 3.390991 3.387866 24 H 3.339795 1.093312 4.706624 5.888031 5.130773 25 H 3.545426 1.088387 5.258330 6.595633 5.247586 26 C 1.535405 2.470147 6.557782 7.527968 7.156060 27 C 2.455399 1.537712 6.492700 7.649911 6.856636 28 H 6.512467 6.566395 6.885786 7.826543 6.140276 29 H 3.222739 3.134301 6.537721 7.763191 6.378877 30 H 4.252502 4.348994 3.024569 3.911781 3.009485 31 H 2.178327 3.441405 7.617953 8.552039 8.220550 32 H 2.164345 2.775375 6.294211 7.155007 7.064824 33 H 2.758209 2.171032 7.131647 8.339570 7.338167 34 H 1.092397 3.235808 6.576031 7.541779 6.954486 35 H 1.088865 3.609480 5.905041 6.635204 6.609582 36 H 5.400603 5.382285 7.548313 8.707393 7.012618 37 H 6.075956 6.173020 4.850961 5.571544 4.202226 38 H 3.428598 2.175759 7.069385 8.217702 7.462232 39 O 4.904480 3.438276 3.276823 4.141396 4.113308 40 O 4.897086 4.706331 2.640800 2.833945 3.982008 41 C 5.452654 4.445630 4.049559 4.520912 5.132033 42 C 4.976031 4.759413 3.902220 4.117039 5.189081 43 H 6.511339 5.389827 4.173257 4.430707 5.239813 44 H 5.515431 4.458451 5.072010 5.607361 6.086283 45 H 5.873477 5.834761 4.548997 4.446899 5.902414 46 H 4.171247 4.351932 4.547268 4.897790 5.767370 16 17 18 19 20 16 C 0.000000 17 C 2.399439 0.000000 18 C 1.389788 1.387770 0.000000 19 H 2.143607 3.852839 3.387160 0.000000 20 H 3.848545 2.140564 3.381987 4.267401 0.000000 21 H 1.083672 3.382128 2.145991 2.469020 4.932204 22 H 3.383611 1.083492 2.146140 4.936313 2.463499 23 H 2.149781 2.148062 1.083288 4.282718 4.277888 24 H 7.124886 6.512810 7.396622 5.987319 4.581490 25 H 7.661359 6.532751 7.638480 6.930546 4.421401 26 C 8.815587 8.499703 9.251788 7.402949 6.718352 27 C 8.884719 8.209625 9.135789 7.698779 6.227464 28 H 8.090506 6.460902 7.464455 8.548022 5.569888 29 H 8.673811 7.453182 8.540280 8.143798 5.603825 30 H 4.618520 3.879197 4.608863 4.425784 2.911793 31 H 9.840068 9.552727 10.295102 8.383540 7.775112 32 H 8.499163 8.424712 9.067717 6.905188 6.743977 33 H 9.507819 8.639216 9.645041 8.472427 6.618335 34 H 8.659012 8.149524 8.934631 7.574132 6.499877 35 H 7.834897 7.813108 8.365397 6.448776 6.409383 36 H 9.304975 7.731359 8.865623 9.289418 6.224066 37 H 5.733486 4.403715 5.202407 6.306704 3.987275 38 H 9.480306 8.832228 9.757435 8.225491 6.823684 39 O 5.417554 5.400831 5.951707 4.080355 4.034411 40 O 4.210466 5.062404 5.156397 2.311484 4.402758 41 C 5.826899 6.319990 6.616524 4.124614 5.254012 42 C 5.472772 6.326536 6.447060 3.482416 5.479123 43 H 5.612469 6.279603 6.439718 4.010376 5.486898 44 H 6.917902 7.318028 7.680955 5.196510 6.088314 45 H 5.708928 6.912552 6.831938 3.608626 6.325372 46 H 6.272712 6.979179 7.196627 4.304508 5.931241 21 22 23 24 25 21 H 0.000000 22 H 4.280028 0.000000 23 H 2.474833 2.476139 0.000000 24 H 8.029351 7.037877 8.452662 0.000000 25 H 8.663422 6.814214 8.624352 1.762693 0.000000 26 C 9.603490 9.077839 10.305697 2.914555 3.422395 27 C 9.776463 8.656352 10.177259 2.191815 2.222523 28 H 8.975293 6.184281 7.949575 7.350838 6.114254 29 H 9.640841 7.601810 9.423676 4.200755 2.886610 30 H 5.506195 4.369594 5.490402 4.643700 4.455588 31 H 10.602379 10.119268 11.343149 3.924141 4.297257 32 H 9.224912 9.098788 10.140640 2.799619 3.838039 33 H 10.433662 8.982306 10.652659 3.066778 2.447280 34 H 9.463589 8.615670 9.907100 4.079313 3.836756 35 H 8.512411 8.473548 9.366379 4.045849 4.497957 36 H 10.268716 7.589096 9.549422 6.368609 4.883310 37 H 6.560852 4.358216 5.718001 6.675048 5.948838 38 H 10.363109 9.282066 10.808373 2.430790 2.719229 39 O 6.192144 6.162965 7.008603 2.484288 3.915947 40 O 4.752846 6.054019 6.192597 4.106815 5.370708 41 C 6.406483 7.189232 7.648818 3.463585 5.102605 42 C 5.936937 7.292223 7.476641 4.002606 5.566979 43 H 6.098131 7.162522 7.410086 4.379351 5.935714 44 H 7.496047 8.142524 8.716863 3.440242 5.175309 45 H 5.984454 7.929202 7.801888 5.065209 6.656038 46 H 6.770562 7.905268 8.244329 3.726871 5.293885 26 27 28 29 30 26 C 0.000000 27 C 1.531496 0.000000 28 H 7.693876 7.338490 0.000000 29 H 3.882047 3.310857 4.274388 0.000000 30 H 5.446962 5.495842 4.282205 4.297530 0.000000 31 H 1.088883 2.188279 8.294917 4.360285 6.361044 32 H 1.093011 2.161827 8.410223 4.801750 5.657201 33 H 2.155713 1.092776 6.913925 2.681537 5.750659 34 H 2.176680 2.819264 6.007719 2.639706 4.518017 35 H 2.223825 3.431539 6.937528 4.128144 4.336077 36 H 6.293645 5.756281 2.472425 2.460759 4.951063 37 H 7.366690 7.239473 2.471492 4.948140 2.472321 38 H 2.186700 1.089029 8.300803 4.252107 6.418920 39 O 4.766877 4.559848 8.405670 6.214612 4.764881 40 O 5.289836 5.690260 8.333200 6.803219 4.110680 41 C 5.180201 5.272883 9.603766 7.298493 5.729615 42 C 4.991163 5.480676 9.353947 7.246943 5.252669 43 H 6.271359 6.298804 10.260997 8.221643 6.334904 44 H 4.943175 5.019569 10.189422 7.473747 6.489017 45 H 5.876293 6.476111 10.282828 8.290719 6.096383 46 H 4.108651 4.812401 9.207399 6.756530 5.272423 31 32 33 34 35 31 H 0.000000 32 H 1.762313 0.000000 33 H 2.468500 3.056044 0.000000 34 H 2.455515 3.065253 2.682050 0.000000 35 H 2.681652 2.476106 3.816742 1.770225 0.000000 36 H 6.712519 7.199150 5.064672 4.681708 6.096621 37 H 8.158161 7.801932 7.178189 5.948234 6.245516 38 H 2.604240 2.477645 1.759978 3.841845 4.311680 39 O 5.794606 4.193601 5.501306 5.847312 5.150449 40 O 6.249176 4.672242 6.574341 5.865111 4.642381 41 C 6.099160 4.358435 6.310399 6.495430 5.488836 42 C 5.860105 4.149027 6.483273 6.041021 4.723607 43 H 7.191241 5.449816 7.323360 7.544213 6.523678 44 H 5.757003 4.036134 6.097672 6.562049 5.615403 45 H 6.661363 4.965961 7.491533 6.941017 5.490152 46 H 4.895354 3.215233 5.810992 5.255538 3.858279 36 37 38 39 40 36 H 0.000000 37 H 4.284966 0.000000 38 H 6.651374 8.209886 0.000000 39 O 8.074718 7.031207 4.707118 0.000000 40 O 8.451678 6.498755 6.140667 2.419235 0.000000 41 C 9.271321 8.106440 5.302110 1.412730 2.321255 42 C 9.167944 7.702566 5.728378 2.341368 1.397233 43 H 10.087635 8.632448 6.282960 2.059658 2.769278 44 H 9.608310 8.874943 4.849441 2.059570 3.264810 45 H 10.188974 8.513956 6.675737 3.282537 2.055408 46 H 8.809345 7.742121 5.087624 2.793544 2.064247 41 42 43 44 45 41 C 0.000000 42 C 1.526029 0.000000 43 H 1.095746 2.167663 0.000000 44 H 1.092944 2.192033 1.776513 0.000000 45 H 2.187004 1.093198 2.414223 2.716419 0.000000 46 H 2.166689 1.100814 3.053652 2.411419 1.775093 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2797022 0.2057354 0.1309263 Leave Link 202 at Wed Mar 14 19:19:55 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2353.7357029085 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036845528 Hartrees. Nuclear repulsion after empirical dispersion term = 2353.7320183557 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3687 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 = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 396.750 Ang**2 GePol: Cavity volume = 503.829 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083718234 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2353.7236465323 Hartrees. Leave Link 301 at Wed Mar 14 19:19:55 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= 61075 NPrTT= 188181 LenC2= 52584 LenP2D= 112446. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.64D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 962 963 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 19:19:58 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 19:19:59 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000005 0.000073 0.000072 Rot= 1.000000 0.000044 -0.000024 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= -1555.75292316143 Leave Link 401 at Wed Mar 14 19:20:09 2018, MaxMem= 3087007744 cpu: 121.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 7.66D-15 for 2459 1116. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-11 for 2097 2031. E= -1556.37583593336 DIIS: error= 2.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37583593336 IErMin= 1 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 5.47D-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= 0.693 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=7.08D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1556.37590667133 Delta-E= -0.000070737965 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37590667133 IErMin= 2 ErrMin= 5.83D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 5.47D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=1.06D-04 DE=-7.07D-05 OVMax= 4.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.14D+00 E= -1556.37591053838 Delta-E= -0.000003867058 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37591053838 IErMin= 3 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.123D+00 0.902D+00 Coeff: -0.248D-01 0.123D+00 0.902D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.83D-07 MaxDP=7.65D-05 DE=-3.87D-06 OVMax= 9.72D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.43D-07 CP: 1.00D+00 1.16D+00 1.06D+00 E= -1556.37591068654 Delta-E= -0.000000148156 Rises=F Damp=F DIIS: error= 7.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37591068654 IErMin= 4 ErrMin= 7.13D-06 ErrMax= 7.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-02-0.114D+00 0.519D+00 0.592D+00 Coeff: 0.351D-02-0.114D+00 0.519D+00 0.592D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=5.42D-05 DE=-1.48D-07 OVMax= 4.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.16D+00 1.20D+00 6.52D-01 E= -1556.37591078883 Delta-E= -0.000000102288 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37591078883 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.428D-01 0.100D+00 0.175D+00 0.765D+00 Coeff: 0.260D-02-0.428D-01 0.100D+00 0.175D+00 0.765D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=5.07D-06 DE=-1.02D-07 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.50D-08 CP: 1.00D+00 1.16D+00 1.22D+00 6.88D-01 1.00D+00 E= -1556.37591079157 Delta-E= -0.000000002747 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37591079157 IErMin= 6 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-03-0.326D-02-0.188D-01-0.355D-03 0.267D+00 0.755D+00 Coeff: 0.563D-03-0.326D-02-0.188D-01-0.355D-03 0.267D+00 0.755D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=2.88D-06 DE=-2.75D-09 OVMax= 4.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.16D+00 1.22D+00 6.98D-01 1.07D+00 CP: 9.69D-01 E= -1556.37591079186 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37591079186 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-11 BMatP= 3.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.462D-02-0.229D-01-0.247D-01 0.170D-01 0.338D+00 Coeff-Com: 0.688D+00 Coeff: -0.104D-03 0.462D-02-0.229D-01-0.247D-01 0.170D-01 0.338D+00 Coeff: 0.688D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.29D-06 DE=-2.91D-10 OVMax= 1.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.33D-09 CP: 1.00D+00 1.16D+00 1.22D+00 6.96D-01 1.09D+00 CP: 1.05D+00 8.69D-01 E= -1556.37591079204 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37591079204 IErMin= 8 ErrMin= 3.60D-08 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 5.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-04 0.232D-02-0.935D-02-0.111D-01-0.667D-02 0.108D+00 Coeff-Com: 0.309D+00 0.607D+00 Coeff: -0.799D-04 0.232D-02-0.935D-02-0.111D-01-0.667D-02 0.108D+00 Coeff: 0.309D+00 0.607D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=2.45D-07 DE=-1.76D-10 OVMax= 4.80D-07 Error on total polarization charges = 0.01675 SCF Done: E(RM062X) = -1556.37591079 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550701870349D+03 PE=-8.365622516025D+03 EE= 2.904821088352D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.25 (included in total energy above) Leave Link 502 at Wed Mar 14 19:40:17 2018, MaxMem= 3087007744 cpu: 14425.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 19:40:17 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56127387D+02 Leave Link 801 at Wed Mar 14 19:40:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 19:40:17 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 Mar 14 19:40:18 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 19:40:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 19:40:18 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= 61075 NPrTT= 188181 LenC2= 52584 LenP2D= 112446. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 294 Leave Link 701 at Wed Mar 14 19:40:44 2018, MaxMem= 3087007744 cpu: 315.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 19:40:45 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 Wed Mar 14 19:46:40 2018, MaxMem= 3087007744 cpu: 4257.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.06726600D+00 1.48571931D+00 7.18180726D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000003 -0.000053428 0.000057786 2 6 -0.000046597 -0.000022229 -0.000021561 3 6 -0.000066145 0.000008408 -0.000022445 4 6 -0.000072272 -0.000042738 -0.000064640 5 6 -0.000109529 -0.000011192 -0.000071180 6 6 -0.000115174 -0.000063215 -0.000114712 7 6 -0.000134602 -0.000030358 -0.000119535 8 8 0.000017407 -0.000068220 0.000000887 9 14 0.000048435 -0.000043496 -0.000050968 10 1 0.000002595 -0.000001976 0.000001633 11 6 -0.000014863 0.000032004 0.000057901 12 6 0.000047649 -0.000036813 0.000055215 13 6 0.000032088 0.000019874 0.000029346 14 6 0.000066666 0.000078761 0.000067390 15 6 0.000046607 0.000033934 0.000017452 16 6 0.000100379 0.000108367 0.000134463 17 6 0.000080483 0.000060722 0.000078888 18 6 0.000109803 0.000123198 0.000119546 19 1 0.000005630 0.000005341 0.000007615 20 1 -0.000004301 -0.000000614 0.000002893 21 1 0.000020077 0.000014415 0.000009226 22 1 0.000007215 0.000006212 0.000005423 23 1 0.000021067 0.000008537 0.000013492 24 1 0.000005485 -0.000002789 0.000004744 25 1 0.000005837 -0.000004611 0.000004780 26 6 0.000014035 0.000020800 0.000107512 27 6 0.000036865 -0.000023803 0.000095853 28 1 -0.000013306 -0.000011414 -0.000013581 29 1 -0.000005437 0.000003848 0.000000718 30 1 -0.000001964 -0.000001975 -0.000003195 31 1 -0.000003425 0.000004811 0.000008813 32 1 0.000000969 0.000001792 0.000010091 33 1 0.000002942 -0.000000709 0.000007253 34 1 -0.000003579 0.000002803 0.000002280 35 1 -0.000001535 0.000004946 0.000003573 36 1 -0.000010882 -0.000000597 -0.000005964 37 1 -0.000010280 -0.000008521 -0.000013058 38 1 0.000002669 -0.000000320 0.000013123 39 8 0.000004151 0.000004879 -0.000076176 40 8 -0.000002172 -0.000060749 -0.000085458 41 6 -0.000025661 -0.000000130 -0.000107929 42 6 -0.000027610 -0.000051685 -0.000104746 43 1 0.000001477 0.000005093 -0.000007982 44 1 -0.000003846 0.000001212 -0.000011120 45 1 -0.000002208 -0.000000596 -0.000012842 46 1 -0.000005146 -0.000007783 -0.000010806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134602 RMS 0.000048100 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 19:46:40 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 90 Step number 1 out of a maximum of 500 Point Number: 90 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761805 -0.078618 0.376259 2 6 1.610570 1.703092 0.363495 3 6 2.716861 2.490411 0.044589 4 6 0.393274 2.295887 0.682602 5 6 2.603273 3.870406 0.051390 6 6 0.286527 3.680180 0.687052 7 6 1.388127 4.463741 0.375001 8 8 0.425062 -0.729877 0.767039 9 14 -0.887116 -1.188103 -0.393197 10 1 -0.235376 -0.229854 -1.404771 11 6 3.060425 -0.625350 1.509255 12 6 2.510138 -0.728785 -1.143940 13 6 -2.494024 -0.153009 -0.371929 14 6 -3.644597 -0.522665 0.336936 15 6 -2.564582 1.018143 -1.130634 16 6 -4.805866 0.237347 0.284380 17 6 -3.719326 1.790705 -1.186611 18 6 -4.846684 1.398015 -0.478964 19 1 -3.618498 -1.425656 0.932167 20 1 -1.692002 1.329724 -1.695990 21 1 -5.683253 -0.075081 0.838390 22 1 -3.741693 2.693392 -1.785451 23 1 -5.752561 1.990428 -0.523106 24 1 1.864765 -1.549169 -1.469198 25 1 2.523477 0.017841 -1.935747 26 6 3.775078 -1.734590 0.724191 27 6 3.899027 -1.232268 -0.717263 28 1 1.301504 5.542722 0.380839 29 1 3.665874 2.031417 -0.211520 30 1 -0.464695 1.679335 0.921267 31 1 4.744582 -1.963102 1.164088 32 1 3.175140 -2.647940 0.747441 33 1 4.622585 -0.414181 -0.754102 34 1 3.736775 0.211244 1.698974 35 1 2.628679 -0.942366 2.457265 36 1 3.459871 4.483486 -0.195665 37 1 -0.659729 4.143922 0.933282 38 1 4.249946 -2.011485 -1.392288 39 8 -0.432735 -2.490438 -1.384394 40 8 -1.484017 -2.300668 0.786203 41 6 -0.724336 -3.764232 -0.847531 42 6 -0.873456 -3.550688 0.656106 43 1 -1.659988 -4.140957 -1.275658 44 1 0.077384 -4.464700 -1.094748 45 1 -1.482734 -4.327999 1.124773 46 1 0.115879 -3.556510 1.138780 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 24.05302 # 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 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 14 19:46:40 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 1.761784 -0.080007 0.377799 2 6 0 1.607220 1.701394 0.362012 3 6 0 2.712216 2.490375 0.042736 4 6 0 0.388297 2.292296 0.678370 5 6 0 2.595576 3.870142 0.046152 6 6 0 0.278444 3.676340 0.679258 7 6 0 1.378683 4.461579 0.366629 8 8 0 0.425710 -0.733571 0.767208 9 14 0 -0.885651 -1.189217 -0.394811 10 1 0 -0.232495 -0.230052 -1.404694 11 6 0 3.059453 -0.622978 1.513580 12 6 0 2.513393 -0.731327 -1.140265 13 6 0 -2.490671 -0.151219 -0.370470 14 6 0 -3.639856 -0.517633 0.342299 15 6 0 -2.560666 1.019894 -1.129305 16 6 0 -4.799185 0.245614 0.293618 17 6 0 -3.713521 1.795507 -1.181666 18 6 0 -4.839472 1.406162 -0.469927 19 1 0 -3.614185 -1.420554 0.937656 20 1 0 -1.689019 1.329203 -1.697346 21 1 0 -5.675471 -0.064189 0.850835 22 1 0 -3.735493 2.698049 -1.780741 23 1 0 -5.743831 2.001107 -0.511001 24 1 0 1.868852 -1.552179 -1.466012 25 1 0 2.527955 0.014531 -1.932778 26 6 0 3.775901 -1.733342 0.731769 27 6 0 3.901720 -1.233787 -0.710499 28 1 0 1.289639 5.540374 0.369620 29 1 0 3.662560 2.032891 -0.211151 30 1 0 -0.468622 1.674519 0.917522 31 1 0 4.744891 -1.960396 1.173556 32 1 0 3.176426 -2.646971 0.755996 33 1 0 4.625082 -0.415558 -0.747861 34 1 0 3.734861 0.214656 1.702122 35 1 0 2.626979 -0.938247 2.461836 36 1 0 3.451151 4.484513 -0.201236 37 1 0 -0.669168 4.138547 0.923151 38 1 0 4.253827 -2.014212 -1.383506 39 8 0 -0.432407 -2.489905 -1.388750 40 8 0 -1.484201 -2.303871 0.781767 41 6 0 -0.726040 -3.764591 -0.855153 42 6 0 -0.875361 -3.554446 0.648919 43 1 0 -1.662093 -4.138895 -1.284526 44 1 0 0.074743 -4.465613 -1.103804 45 1 0 -1.485912 -4.331983 1.115551 46 1 0 0.113811 -3.562831 1.131893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788164 0.000000 3 C 2.760879 1.394791 0.000000 4 C 2.757649 1.391050 2.417408 0.000000 5 C 4.050787 2.404179 1.384692 2.785925 0.000000 6 C 4.049854 2.401396 2.781172 1.388397 2.409872 7 C 4.557729 2.769634 2.401845 2.404960 1.390443 8 O 1.537491 2.736642 4.018308 3.027403 5.140274 9 Si 2.972572 3.891378 5.164832 3.859482 6.157151 10 H 2.678982 3.199420 4.262288 3.329682 5.187921 11 C 1.807972 2.972843 3.460769 4.041222 4.749384 12 C 1.814842 2.999352 3.437787 4.118951 4.752667 13 C 4.318373 4.556470 5.849683 3.919094 6.497294 14 C 5.419454 5.697041 7.034676 4.922871 7.630261 15 C 4.707941 4.478810 5.598149 3.685523 6.007698 16 C 6.569584 6.570084 7.843663 5.589895 8.238989 17 C 5.994034 5.540946 6.578153 4.531164 6.753988 18 C 6.819378 6.506853 7.646328 5.425256 7.849680 19 H 5.568801 6.110728 7.491301 5.465561 8.206544 20 H 4.266162 3.904443 4.873097 3.299519 5.277680 21 H 7.452300 7.509583 8.805233 6.507846 9.194384 22 H 6.526633 5.842029 6.703816 4.818456 6.692815 23 H 7.839340 7.408774 8.488270 6.253191 8.564427 24 H 2.361863 3.741104 4.396570 4.644395 5.675943 25 H 2.436129 2.993213 3.172761 4.072401 4.334336 26 C 2.629731 4.078886 4.409760 5.261604 5.767345 27 C 2.663631 3.876893 3.981415 5.167820 5.322464 28 H 5.640183 3.852101 3.381283 3.384930 2.144710 29 H 2.902439 2.159357 1.084852 3.402842 2.140128 30 H 2.888663 2.149055 3.398323 1.083122 3.869025 31 H 3.614972 4.890020 5.021940 6.108233 6.315517 32 H 2.955259 4.639603 5.207356 5.672394 6.581339 33 H 3.094864 3.849779 3.567709 5.226563 4.807969 34 H 2.394513 2.921154 2.996375 4.069907 4.171664 35 H 2.414197 3.523759 4.196993 4.316116 5.381181 36 H 4.901437 3.385717 2.140592 3.867893 1.081971 37 H 4.899299 3.381794 3.863335 2.141680 3.391124 38 H 3.612981 4.884373 4.970115 6.143263 6.278482 39 O 3.707126 4.979181 6.061436 5.274088 7.188729 40 O 3.955399 5.076932 6.414115 4.964040 7.436676 41 C 4.613632 6.066514 7.193915 6.346600 8.374642 42 C 4.370328 5.819741 7.055355 5.981814 8.217983 43 H 5.564246 6.892639 8.052541 7.029743 9.167503 44 H 4.926946 6.521433 7.527057 6.995985 8.784179 45 H 5.401028 6.821798 8.082065 6.898178 9.223720 46 H 3.926136 5.525854 6.676772 5.879077 7.911200 6 7 8 9 10 6 C 0.000000 7 C 1.387395 0.000000 8 O 4.413246 5.297000 0.000000 9 Si 5.116873 6.135023 1.810406 0.000000 10 H 4.456884 5.267341 2.324634 1.538335 0.000000 11 C 5.187893 5.476605 2.739691 4.418872 4.416745 12 C 5.266230 5.524904 2.827875 3.509824 2.803765 13 C 4.839436 6.065734 3.184136 1.911576 2.484993 14 C 5.749437 7.069574 4.093409 2.929164 3.839895 15 C 4.288140 5.440724 3.948397 2.867983 2.656799 16 C 6.140107 7.479690 5.336911 4.224740 4.895424 17 C 4.789191 5.952789 5.227578 4.186236 4.033630 18 C 5.715540 6.978600 5.816451 4.730152 4.977472 19 H 6.418540 7.736556 4.101432 3.045305 4.282491 20 H 3.876624 4.845882 3.847225 2.946937 2.153691 21 H 7.033499 8.395126 6.138361 5.075402 5.894142 22 H 4.808361 5.820312 5.965205 5.015301 4.581068 23 H 6.363247 7.586459 6.868443 5.813224 6.012618 24 H 5.871030 6.305880 2.782094 2.977667 2.483433 25 H 5.029103 5.136568 3.502716 3.932818 2.821131 26 C 6.442021 6.652596 3.496367 4.826523 4.784517 27 C 6.258507 6.321639 3.810050 4.797976 4.310584 28 H 2.143132 1.082467 6.345616 7.113624 6.225985 29 H 3.866004 3.383555 4.368947 5.576911 4.660140 30 H 2.149922 3.388765 2.573193 3.177597 3.012613 31 H 7.208764 7.295495 4.508386 5.895549 5.866502 32 H 6.956181 7.342682 3.350771 4.466529 4.704342 33 H 6.137879 5.963863 4.475634 5.575964 4.905293 34 H 4.997632 5.037010 3.567027 5.264705 5.058655 35 H 5.476095 5.925053 2.785542 4.534533 4.860883 36 H 3.390352 2.148981 6.108976 7.143987 6.102843 37 H 1.082168 2.146570 4.996060 5.492628 4.969326 38 H 7.241620 7.298308 4.573849 5.298337 4.828123 39 O 6.542519 7.394900 2.910194 1.698568 2.268735 40 O 6.235411 7.357973 2.472613 1.727730 3.263144 41 C 7.663606 8.578607 3.625695 2.621057 3.610893 42 C 7.322326 8.331691 3.108716 2.585302 3.960076 43 H 8.288548 9.270425 4.490519 3.177271 4.163802 44 H 8.337398 9.140962 4.189510 3.487090 4.257336 45 H 8.211975 9.278660 4.089524 3.538147 4.974789 46 H 7.255177 8.159455 2.869667 2.993960 4.202573 11 12 13 14 15 11 C 0.000000 12 C 2.711608 0.000000 13 C 5.880143 5.096053 0.000000 14 C 6.801745 6.332940 1.401044 0.000000 15 C 6.424142 5.367771 1.397225 2.386265 0.000000 16 C 8.000060 7.515599 2.434693 1.388870 2.763185 17 C 7.680273 6.720197 2.437857 2.771013 1.390465 18 C 8.393136 7.686536 2.819964 2.408273 2.403527 19 H 6.745759 6.506919 2.141188 1.081839 3.367197 20 H 6.055497 4.713426 2.143571 3.372939 1.085408 21 H 8.777835 8.453818 3.412054 2.146614 3.846844 22 H 8.249428 7.156773 3.414202 3.854486 2.149603 23 H 9.406516 8.720315 3.903243 3.391000 3.387863 24 H 3.340497 1.093317 4.708327 5.889494 5.133182 25 H 3.544897 1.088390 5.258792 6.595534 5.248846 26 C 1.535395 2.470319 6.556521 7.524832 7.155137 27 C 2.455408 1.537732 6.492321 7.648309 6.856888 28 H 6.513662 6.565939 6.872606 7.810257 6.124243 29 H 3.223674 3.134444 6.531307 7.754789 6.371632 30 H 4.252187 4.349137 3.013458 3.897837 2.999113 31 H 2.178303 3.441506 7.616462 8.548481 8.219274 32 H 2.164294 2.775809 6.293941 7.153106 7.065019 33 H 2.758321 2.170927 7.130655 8.337150 7.337642 34 H 1.092407 3.235124 6.571663 7.534707 6.949751 35 H 1.088860 3.609826 5.901840 6.628919 6.606229 36 H 5.401897 5.382021 7.538163 8.694784 7.000488 37 H 6.076458 6.172685 4.836675 5.553592 4.185251 38 H 3.428582 2.175793 7.070024 8.217566 7.463761 39 O 4.909382 3.439779 3.277621 4.144167 4.112845 40 O 4.899566 4.706151 2.640936 2.833836 3.982259 41 C 5.459907 4.447011 4.050345 4.524042 5.131502 42 C 4.982360 4.759709 3.902606 4.118092 5.189116 43 H 6.517981 5.391383 4.174158 4.435272 5.238762 44 H 5.524947 4.460183 5.072782 5.610348 6.085789 45 H 5.880093 5.835055 4.549350 4.448219 5.902293 46 H 4.179143 4.351795 4.547474 4.897622 5.767774 16 17 18 19 20 16 C 0.000000 17 C 2.399437 0.000000 18 C 1.389782 1.387779 0.000000 19 H 2.143624 3.852848 3.387173 0.000000 20 H 3.848537 2.140554 3.381987 4.267395 0.000000 21 H 1.083673 3.382127 2.145982 2.469041 4.932197 22 H 3.383615 1.083493 2.146154 4.936324 2.463483 23 H 2.149773 2.148074 1.083287 4.282728 4.277893 24 H 7.126786 6.515423 7.399026 5.988209 4.584138 25 H 7.661412 6.533917 7.639081 6.929989 4.423422 26 C 8.811377 8.497380 9.247985 7.399568 6.719014 27 C 8.882716 8.209173 9.134312 7.696761 6.228897 28 H 8.069327 6.439109 7.440602 8.533737 5.556862 29 H 8.663156 7.443441 8.529027 8.136157 5.598513 30 H 4.602695 3.866600 4.593622 4.412986 2.906226 31 H 9.835150 9.549797 10.290519 8.379811 7.775522 32 H 8.496542 8.423866 9.065617 6.902862 6.745474 33 H 9.504665 8.637667 9.642287 8.469741 6.619183 34 H 8.649554 8.142095 8.925059 7.567483 6.497467 35 H 7.826277 7.807077 8.356996 6.442661 6.408429 36 H 9.288768 7.715214 8.847762 9.278247 6.214152 37 H 5.710366 4.380430 5.176682 6.291020 3.974860 38 H 9.480327 8.833648 9.758160 8.224709 6.826005 39 O 5.420533 5.401236 5.953637 4.084041 4.032356 40 O 4.210378 5.062592 5.156445 2.311143 4.403088 41 C 5.830260 6.320313 6.618566 4.129172 5.251986 42 C 5.473855 6.326784 6.447761 3.483967 5.478780 43 H 5.617455 6.279814 6.442590 4.017230 5.483725 44 H 6.921245 7.318377 7.683037 5.200783 6.086300 45 H 5.710319 6.912711 6.832745 3.610763 6.324766 46 H 6.272519 6.979457 7.196647 4.304072 5.931846 21 22 23 24 25 21 H 0.000000 22 H 4.280032 0.000000 23 H 2.474817 2.476164 0.000000 24 H 8.031109 7.040751 8.455225 0.000000 25 H 8.663193 6.815803 8.624986 1.762631 0.000000 26 C 9.598370 9.075846 10.301257 2.915459 3.422316 27 C 9.773859 8.656315 10.175509 2.191969 2.222498 28 H 8.952958 6.160748 7.922853 7.349105 6.113052 29 H 9.629350 7.591919 9.411222 4.200571 2.885326 30 H 5.489885 4.358978 5.474958 4.642909 4.456372 31 H 10.596401 10.116615 11.337748 3.924992 4.297029 32 H 9.221489 9.098292 10.138092 2.801008 3.838440 33 H 10.429799 8.981125 10.649447 3.066668 2.446824 34 H 9.452873 8.608355 9.896207 4.079310 3.835254 35 H 8.502352 8.467772 9.356710 4.047179 4.497802 36 H 10.251478 7.571932 9.529478 6.367494 4.881728 37 H 6.536918 4.334561 5.690136 6.673380 5.948566 38 H 10.362714 9.283988 10.809127 2.430718 2.719584 39 O 6.195931 6.162703 7.010767 2.486181 3.915599 40 O 4.752651 6.054252 6.192619 4.106156 5.370395 41 C 6.410948 7.188828 7.651140 3.464301 5.102110 42 C 5.938327 7.292277 7.477405 4.001589 5.566446 43 H 6.104932 7.161635 7.413403 4.380823 5.935292 44 H 7.500541 8.142125 8.719271 3.440657 5.174663 45 H 5.986363 7.929090 7.802792 5.064210 6.655496 46 H 6.770176 7.905644 8.244299 3.724514 5.293187 26 27 28 29 30 26 C 0.000000 27 C 1.531510 0.000000 28 H 7.695427 7.340224 0.000000 29 H 3.884129 3.313266 4.274398 0.000000 30 H 5.446467 5.496234 4.282115 4.297557 0.000000 31 H 1.088885 2.188278 8.297387 4.362935 6.360730 32 H 1.093012 2.161886 8.410819 4.803417 5.655771 33 H 2.155683 1.092771 6.917157 2.685035 5.752195 34 H 2.176687 2.818965 6.009821 2.640421 4.518414 35 H 2.223809 3.431620 6.938182 4.128552 4.335228 36 H 6.295847 5.758587 2.472419 2.460740 4.950991 37 H 7.367113 7.240429 2.471526 4.948160 2.472182 38 H 2.186708 1.089028 8.302508 4.254770 6.418956 39 O 4.772720 4.563170 8.398970 6.213790 4.760529 40 O 5.291189 5.690351 8.330440 6.803127 4.108214 41 C 5.187655 5.276557 9.599240 7.299681 5.726479 42 C 4.995751 5.482151 9.353127 7.249192 5.251634 43 H 6.278847 6.302792 10.253641 8.221618 6.330021 44 H 4.953101 5.024454 10.186595 7.476618 6.487082 45 H 5.881063 6.477643 10.282194 8.293282 6.095257 46 H 4.113154 4.813223 9.210428 6.760880 5.273995 31 32 33 34 35 31 H 0.000000 32 H 1.762335 0.000000 33 H 2.468344 3.056043 0.000000 34 H 2.455686 3.065275 2.681805 0.000000 35 H 2.681418 2.476191 3.816775 1.770240 0.000000 36 H 6.715703 7.200683 5.068294 4.683476 6.097339 37 H 8.159157 7.801269 7.180615 5.949722 6.245476 38 H 2.604344 2.477629 1.759992 3.841651 4.311727 39 O 5.800881 4.200987 5.503804 5.851006 5.156986 40 O 6.250846 4.673311 6.574864 5.867593 4.646436 41 C 6.107526 4.367393 6.313640 6.501823 5.498488 42 C 5.865448 4.153547 6.485252 6.047273 4.732606 43 H 7.199825 5.459015 7.326652 7.549873 6.532650 44 H 5.768255 4.048056 6.102068 6.570738 5.627611 45 H 6.667136 4.970507 7.493660 6.947838 5.499618 46 H 4.900658 3.218651 5.812950 5.263704 3.869523 36 37 38 39 40 36 H 0.000000 37 H 4.284970 0.000000 38 H 6.653983 8.210542 0.000000 39 O 8.070609 7.024053 4.710319 0.000000 40 O 8.450217 6.495307 6.139811 2.419096 0.000000 41 C 9.269534 8.100938 5.304909 1.412717 2.321211 42 C 9.168770 7.700641 5.728145 2.341271 1.397238 43 H 10.083747 8.624139 6.286668 2.059650 2.769210 44 H 9.608305 8.870937 4.853075 2.059567 3.264784 45 H 10.190148 8.511989 6.675474 3.282476 2.055396 46 H 8.813333 7.743892 5.085783 2.793415 2.064270 41 42 43 44 45 41 C 0.000000 42 C 1.526005 0.000000 43 H 1.095747 2.167657 0.000000 44 H 1.092937 2.192022 1.776515 0.000000 45 H 2.187010 1.093198 2.414268 2.716439 0.000000 46 H 2.166658 1.100816 3.053648 2.411407 1.775098 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2794859 0.2061855 0.1310592 Leave Link 202 at Wed Mar 14 19:46:41 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2354.1603488642 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036864090 Hartrees. Nuclear repulsion after empirical dispersion term = 2354.1566624552 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3688 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 = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 396.731 Ang**2 GePol: Cavity volume = 503.829 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083710452 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2354.1482914100 Hartrees. Leave Link 301 at Wed Mar 14 19:46:41 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= 61075 NPrTT= 188181 LenC2= 52594 LenP2D= 112477. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.64D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 19:46:45 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 19:46:45 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000005 0.000074 0.000075 Rot= 1.000000 0.000041 -0.000029 0.000044 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= -1555.75292241136 Leave Link 401 at Wed Mar 14 19:46:55 2018, MaxMem= 3087007744 cpu: 118.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 96. Iteration 1 A*A^-1 deviation from orthogonality is 6.31D-15 for 3531 3112. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2700. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-11 for 2095 2031. E= -1556.37588047081 DIIS: error= 2.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37588047081 IErMin= 1 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 5.46D-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=1.37D-05 MaxDP=7.47D-04 OVMax= 1.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -1556.37595131214 Delta-E= -0.000070841330 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37595131214 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 5.46D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=1.09D-04 DE=-7.08D-05 OVMax= 4.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.14D+00 E= -1556.37595519019 Delta-E= -0.000003878046 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37595519019 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01 0.125D+00 0.900D+00 Coeff: -0.251D-01 0.125D+00 0.900D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.88D-07 MaxDP=7.55D-05 DE=-3.88D-06 OVMax= 9.71D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.48D-07 CP: 1.00D+00 1.15D+00 1.07D+00 E= -1556.37595533851 Delta-E= -0.000000148329 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37595533851 IErMin= 4 ErrMin= 7.16D-06 ErrMax= 7.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-02-0.114D+00 0.519D+00 0.592D+00 Coeff: 0.355D-02-0.114D+00 0.519D+00 0.592D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=5.38D-05 DE=-1.48D-07 OVMax= 4.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.16D+00 1.21D+00 6.52D-01 E= -1556.37595544151 Delta-E= -0.000000102994 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37595544151 IErMin= 5 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.426D-01 0.992D-01 0.174D+00 0.767D+00 Coeff: 0.261D-02-0.426D-01 0.992D-01 0.174D+00 0.767D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.81D-08 MaxDP=5.11D-06 DE=-1.03D-07 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.51D-08 CP: 1.00D+00 1.16D+00 1.22D+00 6.87D-01 1.01D+00 E= -1556.37595544402 Delta-E= -0.000000002508 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37595544402 IErMin= 6 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.324D-02-0.189D-01-0.687D-03 0.268D+00 0.754D+00 Coeff: 0.565D-03-0.324D-02-0.189D-01-0.687D-03 0.268D+00 0.754D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=2.86D-06 DE=-2.51D-09 OVMax= 4.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.16D+00 1.23D+00 6.98D-01 1.08D+00 CP: 9.64D-01 E= -1556.37595544446 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37595544446 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-11 BMatP= 3.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.463D-02-0.229D-01-0.248D-01 0.169D-01 0.338D+00 Coeff-Com: 0.689D+00 Coeff: -0.106D-03 0.463D-02-0.229D-01-0.248D-01 0.169D-01 0.338D+00 Coeff: 0.689D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.29D-06 DE=-4.42D-10 OVMax= 1.85D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.35D-09 CP: 1.00D+00 1.16D+00 1.23D+00 6.95D-01 1.10D+00 CP: 1.05D+00 8.71D-01 E= -1556.37595544447 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37595544447 IErMin= 8 ErrMin= 3.54D-08 ErrMax= 3.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 5.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-04 0.232D-02-0.934D-02-0.111D-01-0.676D-02 0.108D+00 Coeff-Com: 0.310D+00 0.607D+00 Coeff: -0.807D-04 0.232D-02-0.934D-02-0.111D-01-0.676D-02 0.108D+00 Coeff: 0.310D+00 0.607D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=2.42D-07 DE=-6.37D-12 OVMax= 4.83D-07 Error on total polarization charges = 0.01674 SCF Done: E(RM062X) = -1556.37595544 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550702038411D+03 PE=-8.366473129378D+03 EE= 2.905246844113D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.25 (included in total energy above) Leave Link 502 at Wed Mar 14 20:07:12 2018, MaxMem= 3087007744 cpu: 14504.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 20:07:12 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56550356D+02 Leave Link 801 at Wed Mar 14 20:07:12 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 20:07:12 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 Wed Mar 14 20:07:13 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 20:07:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 20:07:13 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= 61075 NPrTT= 188181 LenC2= 52594 LenP2D= 112477. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 294 Leave Link 701 at Wed Mar 14 20:07:39 2018, MaxMem= 3087007744 cpu: 314.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 20:07:39 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 Wed Mar 14 20:13:37 2018, MaxMem= 3087007744 cpu: 4283.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.06332770D+00 1.48560313D+00 7.20814263D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001203 -0.000051886 0.000055577 2 6 -0.000042538 -0.000022507 -0.000021650 3 6 -0.000065951 0.000008141 -0.000027147 4 6 -0.000069999 -0.000038980 -0.000055056 5 6 -0.000104083 -0.000013265 -0.000074379 6 6 -0.000107665 -0.000061320 -0.000103629 7 6 -0.000131482 -0.000028645 -0.000113269 8 8 0.000016452 -0.000065503 -0.000000039 9 14 0.000046219 -0.000042047 -0.000051227 10 1 0.000002476 -0.000001932 0.000001589 11 6 -0.000015854 0.000030821 0.000056187 12 6 0.000046116 -0.000035495 0.000054240 13 6 0.000029469 0.000018587 0.000028366 14 6 0.000065955 0.000077964 0.000065623 15 6 0.000043731 0.000031591 0.000013835 16 6 0.000099432 0.000106596 0.000133541 17 6 0.000075711 0.000056789 0.000074914 18 6 0.000108685 0.000120862 0.000115286 19 1 0.000005878 0.000005558 0.000007760 20 1 -0.000005489 -0.000001263 0.000002830 21 1 0.000021203 0.000014706 0.000008543 22 1 0.000006643 0.000005821 0.000004963 23 1 0.000021217 0.000008215 0.000012966 24 1 0.000005412 -0.000002534 0.000004668 25 1 0.000005769 -0.000004545 0.000004829 26 6 0.000012017 0.000019884 0.000105016 27 6 0.000034644 -0.000023910 0.000093800 28 1 -0.000013111 -0.000011527 -0.000012812 29 1 -0.000003686 0.000002537 -0.000000939 30 1 -0.000002126 -0.000001563 -0.000002564 31 1 -0.000003925 0.000004645 0.000008379 32 1 0.000000792 0.000001624 0.000009866 33 1 0.000002902 -0.000000536 0.000007207 34 1 -0.000003643 0.000002605 0.000001998 35 1 -0.000001571 0.000004835 0.000003283 36 1 -0.000010393 -0.000001165 -0.000006628 37 1 -0.000011515 -0.000007369 -0.000011093 38 1 0.000002288 -0.000000149 0.000013029 39 8 0.000004604 0.000004365 -0.000074290 40 8 -0.000002243 -0.000058281 -0.000083710 41 6 -0.000024858 0.000000269 -0.000105391 42 6 -0.000027330 -0.000050101 -0.000102628 43 1 0.000001554 0.000005018 -0.000007803 44 1 -0.000003516 0.000001000 -0.000010846 45 1 -0.000002004 -0.000000302 -0.000012702 46 1 -0.000004987 -0.000007609 -0.000010492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133541 RMS 0.000046567 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 20:13:37 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 91 Step number 1 out of a maximum of 500 Point Number: 91 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761784 -0.080007 0.377799 2 6 1.607220 1.701394 0.362012 3 6 2.712216 2.490375 0.042736 4 6 0.388297 2.292296 0.678370 5 6 2.595576 3.870142 0.046152 6 6 0.278444 3.676340 0.679258 7 6 1.378683 4.461579 0.366629 8 8 0.425710 -0.733571 0.767208 9 14 -0.885651 -1.189217 -0.394811 10 1 -0.232495 -0.230052 -1.404694 11 6 3.059453 -0.622978 1.513580 12 6 2.513393 -0.731327 -1.140265 13 6 -2.490671 -0.151219 -0.370470 14 6 -3.639856 -0.517633 0.342299 15 6 -2.560666 1.019894 -1.129305 16 6 -4.799185 0.245614 0.293618 17 6 -3.713521 1.795507 -1.181666 18 6 -4.839472 1.406162 -0.469927 19 1 -3.614185 -1.420554 0.937656 20 1 -1.689019 1.329203 -1.697346 21 1 -5.675471 -0.064189 0.850835 22 1 -3.735493 2.698049 -1.780741 23 1 -5.743831 2.001107 -0.511001 24 1 1.868852 -1.552179 -1.466012 25 1 2.527955 0.014531 -1.932778 26 6 3.775901 -1.733342 0.731769 27 6 3.901720 -1.233787 -0.710499 28 1 1.289639 5.540374 0.369620 29 1 3.662560 2.032891 -0.211151 30 1 -0.468622 1.674519 0.917522 31 1 4.744891 -1.960396 1.173556 32 1 3.176426 -2.646971 0.755996 33 1 4.625082 -0.415558 -0.747861 34 1 3.734861 0.214656 1.702122 35 1 2.626979 -0.938247 2.461836 36 1 3.451151 4.484513 -0.201236 37 1 -0.669168 4.138547 0.923151 38 1 4.253827 -2.014212 -1.383506 39 8 -0.432407 -2.489905 -1.388750 40 8 -1.484201 -2.303871 0.781767 41 6 -0.726040 -3.764591 -0.855153 42 6 -0.875361 -3.554446 0.648919 43 1 -1.662093 -4.138895 -1.284526 44 1 0.074743 -4.465613 -1.103804 45 1 -1.485912 -4.331983 1.115551 46 1 0.113811 -3.562831 1.131893 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 24.32214 # 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 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 14 20:13:37 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 1.761719 -0.081389 0.379331 2 6 0 1.603866 1.699694 0.360522 3 6 0 2.707473 2.490290 0.040458 4 6 0 0.383473 2.288743 0.674624 5 6 0 2.587847 3.869818 0.040552 6 6 0 0.270576 3.672525 0.672011 7 6 0 1.369363 4.459394 0.358378 8 8 0 0.426305 -0.737245 0.767340 9 14 0 -0.884206 -1.190332 -0.396488 10 1 0 -0.229627 -0.230257 -1.404672 11 6 0 3.058391 -0.620609 1.517927 12 6 0 2.516641 -0.733862 -1.136566 13 6 0 -2.487337 -0.149451 -0.369089 14 6 0 -3.635028 -0.512502 0.347773 15 6 0 -2.556832 1.021534 -1.128186 16 6 0 -4.792365 0.254029 0.303049 17 6 0 -3.707760 1.800225 -1.176883 18 6 0 -4.832189 1.414359 -0.460841 19 1 0 -3.609733 -1.415270 0.943377 20 1 0 -1.686193 1.328490 -1.699043 21 1 0 -5.667457 -0.053041 0.863644 22 1 0 -3.729389 2.702546 -1.776305 23 1 0 -5.734989 2.011870 -0.498788 24 1 0 1.872913 -1.555151 -1.462837 25 1 0 2.532493 0.011233 -1.929777 26 6 0 3.776602 -1.732135 0.739410 27 6 0 3.904365 -1.235363 -0.703663 28 1 0 1.277947 5.537994 0.358565 29 1 0 3.659022 2.034281 -0.211587 30 1 0 -0.472323 1.669777 0.914600 31 1 0 4.745047 -1.957775 1.183115 32 1 0 3.177538 -2.646010 0.764598 33 1 0 4.627573 -0.417027 -0.741531 34 1 0 3.732881 0.218050 1.705253 35 1 0 2.625175 -0.934084 2.466432 36 1 0 3.442326 4.485445 -0.207500 37 1 0 -0.678274 4.133223 0.913940 38 1 0 4.257637 -2.017013 -1.374635 39 8 0 -0.432045 -2.489366 -1.393144 40 8 0 -1.484413 -2.307068 0.777261 41 6 0 -0.727736 -3.764931 -0.862833 42 6 0 -0.877295 -3.558193 0.641663 43 1 0 -1.664180 -4.136799 -1.293470 44 1 0 0.072109 -4.466509 -1.112905 45 1 0 -1.489131 -4.335947 1.106244 46 1 0 0.111701 -3.569148 1.124952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788163 0.000000 3 C 2.760945 1.394787 0.000000 4 C 2.757586 1.391042 2.417388 0.000000 5 C 4.050838 2.404170 1.384705 2.785877 0.000000 6 C 4.049819 2.401406 2.781188 1.388383 2.409856 7 C 4.557751 2.769646 2.401871 2.404936 1.390437 8 O 1.537540 2.736937 4.018591 3.027711 5.140575 9 Si 2.971964 3.887907 5.161207 3.854640 6.152339 10 H 2.677739 3.194107 4.256329 3.323360 5.180487 11 C 1.807904 2.973051 3.461755 4.041123 4.750577 12 C 1.814820 2.999438 3.437580 4.119096 4.752320 13 C 4.315002 4.548584 5.841406 3.908411 6.486896 14 C 5.414031 5.686826 7.024138 4.909394 7.617301 15 C 4.705202 4.470745 5.588907 3.674416 5.995531 16 C 6.563104 6.557821 7.830542 5.573816 8.222552 17 C 5.989781 5.530560 6.566074 4.517180 6.737954 18 C 6.813426 6.494525 7.632525 5.408970 7.831832 19 H 5.563262 6.101176 7.481695 5.453223 8.194953 20 H 4.265618 3.899243 4.866205 3.292400 5.268013 21 H 7.445000 7.496490 8.791224 6.491027 9.176946 22 H 6.522984 5.832268 6.691702 4.805613 6.676148 23 H 7.832845 7.395584 8.473183 6.236115 8.544732 24 H 2.361763 3.740460 4.395677 4.643564 5.674645 25 H 2.436115 2.993112 3.171462 4.072867 4.332890 26 C 2.629520 4.079435 4.411399 5.261652 5.769178 27 C 2.663731 3.878059 3.983310 5.168721 5.324467 28 H 5.640206 3.852112 3.381307 3.384909 2.144710 29 H 2.902585 2.159380 1.084857 3.402843 2.140137 30 H 2.888605 2.149060 3.398304 1.083095 3.868951 31 H 3.614850 4.890886 5.024207 6.108585 6.318212 32 H 2.954701 4.639490 5.208351 5.671568 6.582400 33 H 3.095498 3.851991 3.570824 5.228678 4.811359 34 H 2.394413 2.921690 2.997678 4.070442 4.173457 35 H 2.414256 3.523452 4.197435 4.315369 5.381799 36 H 4.901508 3.385704 2.140592 3.867845 1.081971 37 H 4.899217 3.381789 3.863352 2.141655 3.391126 38 H 3.612845 4.885405 4.972050 6.143952 6.280584 39 O 3.708453 4.976796 6.058775 5.269825 7.184319 40 O 3.955928 5.075952 6.413223 4.961956 7.435049 41 C 4.616150 6.065896 7.193357 6.343936 8.372490 42 C 4.372800 5.820702 7.056639 5.981411 8.218508 43 H 5.566094 6.890607 8.050405 7.025230 9.163256 44 H 4.930602 6.522218 7.528110 6.994686 8.783721 45 H 5.403489 6.822880 8.083619 6.897786 9.224534 46 H 3.929755 5.529160 6.680640 5.881457 7.914887 6 7 8 9 10 6 C 0.000000 7 C 1.387394 0.000000 8 O 4.413549 5.297327 0.000000 9 Si 5.111026 6.129258 1.810310 0.000000 10 H 4.449103 5.259082 2.324849 1.538393 0.000000 11 C 5.188303 5.477573 2.739500 4.419688 4.416449 12 C 5.266118 5.524582 2.827433 3.510249 2.804904 13 C 4.826746 6.053495 3.182182 1.911599 2.485200 14 C 5.733527 7.054346 4.089128 2.929231 3.840245 15 C 4.273488 5.426211 3.947839 2.867997 2.656936 16 C 6.120100 7.460231 5.332232 4.224835 4.895857 17 C 4.769809 5.933413 5.225825 4.186275 4.033876 18 C 5.693934 6.957198 5.812881 4.730235 4.977866 19 H 6.404382 7.723038 4.096378 3.045379 4.282839 20 H 3.865921 4.834456 3.848761 2.946913 2.153586 21 H 7.012618 8.374617 6.132809 5.075515 5.894630 22 H 4.789032 5.800056 5.964233 5.015322 4.581242 23 H 6.339981 7.562865 6.864565 5.813317 6.013050 24 H 5.869724 6.304375 2.781247 2.978574 2.485840 25 H 5.028979 5.135627 3.502955 3.933010 2.821942 26 C 6.442601 6.653948 3.495007 4.827727 4.785665 27 C 6.259733 6.323324 3.809051 4.798625 4.311791 28 H 2.143132 1.082467 6.345945 7.107417 6.217274 29 H 3.866025 3.383574 4.369224 5.574337 4.655445 30 H 2.149826 3.388681 2.573514 3.173141 3.007998 31 H 7.209882 7.297637 4.507117 5.896831 5.867567 32 H 6.955781 7.343111 3.348533 4.468209 4.706418 33 H 6.140518 5.967010 4.475476 5.576448 4.905816 34 H 4.998854 5.038778 3.567313 5.264822 5.057083 35 H 5.475849 5.925416 2.785801 4.536268 4.861143 36 H 3.390335 2.148969 6.109271 7.139260 6.095433 37 H 1.082169 2.146592 4.996304 5.486335 4.961573 38 H 7.242669 7.299953 4.572195 5.298936 4.830004 39 O 6.536623 7.389057 2.911079 1.698606 2.268188 40 O 6.232704 7.355577 2.472910 1.727726 3.263199 41 C 7.659512 8.574888 3.627141 2.621168 3.610488 42 C 7.321326 8.331232 3.110130 2.585454 3.960065 43 H 8.282025 9.264206 4.491551 3.177201 4.163097 44 H 8.334818 9.138889 4.191442 3.487281 4.256995 45 H 8.211014 9.278379 4.090770 3.538225 4.974710 46 H 7.257563 8.162526 2.871678 2.994224 4.202820 11 12 13 14 15 11 C 0.000000 12 C 2.711577 0.000000 13 C 5.876897 5.096112 0.000000 14 C 6.795792 6.332085 1.401032 0.000000 15 C 6.421003 5.368577 1.397235 2.386258 0.000000 16 C 7.992201 7.514651 2.434690 1.388884 2.763169 17 C 7.674844 6.720595 2.437868 2.771024 1.390455 18 C 8.385575 7.686141 2.819974 2.408287 2.403520 19 H 6.739842 6.505609 2.141177 1.081839 3.367194 20 H 6.054665 4.715241 2.143577 3.372931 1.085408 21 H 8.768731 8.452445 3.412051 2.146625 3.846828 22 H 8.244348 7.157587 3.414211 3.854497 2.149593 23 H 9.397904 8.719817 3.903252 3.391011 3.387859 24 H 3.341209 1.093323 4.709996 5.890912 5.135556 25 H 3.544356 1.088395 5.259302 6.595441 5.250189 26 C 1.535385 2.470493 6.555196 7.521512 7.154229 27 C 2.455414 1.537753 6.491918 7.646600 6.857176 28 H 6.514790 6.565512 6.859583 7.793968 6.108548 29 H 3.224968 3.134204 6.524663 7.746105 6.364169 30 H 4.251566 4.349560 3.002953 3.884113 2.989710 31 H 2.178285 3.441610 7.614904 8.544722 8.218019 32 H 2.164243 2.776242 6.293557 7.150989 7.065162 33 H 2.758429 2.170823 7.129675 8.334643 7.337209 34 H 1.092419 3.234395 6.567273 7.527453 6.945103 35 H 1.088855 3.610189 5.898610 6.622430 6.602947 36 H 5.403360 5.381563 7.527900 8.681978 6.988292 37 H 6.076708 6.172566 4.822880 5.535856 4.169157 38 H 3.428564 2.175826 7.070614 8.217323 7.465286 39 O 4.914237 3.441276 3.278431 4.147032 4.112340 40 O 4.902019 4.705969 2.641077 2.833738 3.982513 41 C 5.467132 4.448403 4.051132 4.527274 5.130912 42 C 4.988673 4.760015 3.902995 4.119186 5.189134 43 H 6.524585 5.392946 4.175046 4.439983 5.237609 44 H 5.534447 4.461945 5.073560 5.613431 6.085243 45 H 5.886694 5.835360 4.549700 4.449594 5.902141 46 H 4.187038 4.351672 4.547689 4.897455 5.768194 16 17 18 19 20 16 C 0.000000 17 C 2.399435 0.000000 18 C 1.389777 1.387785 0.000000 19 H 2.143641 3.852859 3.387186 0.000000 20 H 3.848524 2.140541 3.381982 4.267389 0.000000 21 H 1.083672 3.382123 2.145972 2.469060 4.932186 22 H 3.383618 1.083494 2.146168 4.936335 2.463462 23 H 2.149765 2.148083 1.083285 4.282738 4.277892 24 H 7.128633 6.517993 7.401377 5.989060 4.586766 25 H 7.661462 6.535143 7.639703 6.929421 4.425576 26 C 8.806954 8.495023 9.244042 7.395942 6.719793 27 C 8.880589 8.208726 9.132763 7.694594 6.230447 28 H 8.048109 6.417616 7.416842 8.519349 5.544348 29 H 8.652172 7.433442 8.517458 8.128232 5.593031 30 H 4.587057 3.854785 4.578810 4.400192 2.901911 31 H 9.829996 9.546838 10.285783 8.375807 7.776068 32 H 8.493680 8.422926 9.063334 6.900270 6.747004 33 H 9.501405 8.636175 9.639495 8.466914 6.620220 34 H 8.639866 8.134687 8.915354 7.560567 6.495281 35 H 7.817399 7.801042 8.348436 6.436250 6.407677 36 H 9.272306 7.698950 8.829685 9.266849 6.204254 37 H 5.687449 4.358005 5.151432 6.275357 3.963598 38 H 9.480231 8.835042 9.758805 8.223794 6.828379 39 O 5.423621 5.401635 5.955629 4.087874 4.030197 40 O 4.210302 5.062787 5.156503 2.310819 4.403417 41 C 5.833740 6.320612 6.620663 4.133910 5.249841 42 C 5.474985 6.327028 6.448486 3.485595 5.478402 43 H 5.622613 6.279973 6.445534 4.024349 5.480361 44 H 6.924702 7.318706 7.685176 5.205220 6.084176 45 H 5.711773 6.912857 6.833580 3.613009 6.324106 46 H 6.272325 6.979748 7.196674 4.303629 5.932473 21 22 23 24 25 21 H 0.000000 22 H 4.280035 0.000000 23 H 2.474801 2.476189 0.000000 24 H 8.032810 7.043581 8.457730 0.000000 25 H 8.662939 6.817469 8.625632 1.762566 0.000000 26 C 9.592969 9.073870 10.296653 2.916375 3.422236 27 C 9.771086 8.656320 10.173674 2.192124 2.222474 28 H 8.930477 6.137658 7.896194 7.347393 6.111913 29 H 9.617497 7.581789 9.398427 4.199980 2.883395 30 H 5.473583 4.349259 5.459885 4.642467 4.457597 31 H 10.590105 10.113992 11.332168 3.925853 4.296800 32 H 9.217768 9.097740 10.135340 2.802408 3.838839 33 H 10.425772 8.980050 10.646181 3.066556 2.446365 34 H 9.441830 8.601130 9.885148 4.079279 3.833686 35 H 8.491932 8.462055 9.346845 4.048553 4.497652 36 H 10.233931 7.554691 9.509286 6.366139 4.879816 37 H 6.513009 4.312024 5.662712 6.671973 5.948660 38 H 10.362170 9.285912 10.809791 2.430639 2.719943 39 O 6.199863 6.162405 7.013002 2.488061 3.915285 40 O 4.752469 6.054490 6.192651 4.105491 5.370113 41 C 6.415583 7.188367 7.653532 3.465041 5.101654 42 C 5.939783 7.292315 7.478196 4.000592 5.565946 43 H 6.111993 7.160646 7.416814 4.382307 5.934907 44 H 7.505202 8.141673 8.721749 3.441127 5.174065 45 H 5.988368 7.928949 7.803731 5.063235 6.654987 46 H 6.769782 7.906036 8.244275 3.722191 5.292517 26 27 28 29 30 26 C 0.000000 27 C 1.531524 0.000000 28 H 7.696953 7.341986 0.000000 29 H 3.886401 3.315555 4.274411 0.000000 30 H 5.445830 5.496727 4.282023 4.297578 0.000000 31 H 1.088887 2.188277 8.299833 4.365909 6.360204 32 H 1.093014 2.161942 8.411375 4.805194 5.654203 33 H 2.155655 1.092766 6.920439 2.688465 5.753822 34 H 2.176692 2.818633 6.011827 2.641671 4.518450 35 H 2.223798 3.431705 6.938725 4.129385 4.333909 36 H 6.298149 5.760842 2.472412 2.460727 4.950916 37 H 7.367415 7.241473 2.471563 4.948182 2.472040 38 H 2.186718 1.089028 8.304256 4.257230 6.419154 39 O 4.778482 4.566438 8.392321 6.212591 4.756655 40 O 5.292472 5.690397 8.327721 6.802945 4.105909 41 C 5.195045 5.280190 9.594737 7.300591 5.723684 42 C 5.000279 5.483585 9.352316 7.251342 5.250730 43 H 6.286264 6.306734 10.246313 8.221263 6.325537 44 H 4.962977 5.029311 10.183778 7.479211 6.485460 45 H 5.885775 6.479134 10.281559 8.295780 6.094206 46 H 4.117616 4.814009 9.213442 6.765223 5.275573 31 32 33 34 35 31 H 0.000000 32 H 1.762359 0.000000 33 H 2.468191 3.056042 0.000000 34 H 2.455876 3.065302 2.681520 0.000000 35 H 2.681177 2.476295 3.816802 1.770260 0.000000 36 H 6.719076 7.202273 5.071906 4.685478 6.098274 37 H 8.159971 7.800487 7.183131 5.950886 6.245046 38 H 2.604450 2.477613 1.760009 3.841430 4.311782 39 O 5.807063 4.208263 5.506263 5.854637 5.163509 40 O 6.252431 4.674273 6.575360 5.870055 4.650494 41 C 6.115805 4.376263 6.316843 6.508172 5.508149 42 C 5.870710 4.157987 6.487197 6.053508 4.741627 43 H 7.208315 5.468119 7.329904 7.555483 6.541621 44 H 5.779430 4.059917 6.106430 6.579390 5.639843 45 H 6.672824 4.974978 7.495750 6.954647 5.509110 46 H 4.905895 3.222018 5.814872 5.271866 3.880810 36 37 38 39 40 36 H 0.000000 37 H 4.284977 0.000000 38 H 6.656493 8.211346 0.000000 39 O 8.066256 7.017261 4.713447 0.000000 40 O 8.448713 6.491987 6.138886 2.418960 0.000000 41 C 9.267555 8.095691 5.307645 1.412703 2.321171 42 C 9.169531 7.698807 5.727845 2.341170 1.397244 43 H 10.079624 8.616144 6.290309 2.059642 2.769144 44 H 9.608101 8.867162 4.856664 2.059563 3.264762 45 H 10.191278 8.510071 6.675144 3.282413 2.055383 46 H 8.817310 7.745651 5.083881 2.793277 2.064294 41 42 43 44 45 41 C 0.000000 42 C 1.525980 0.000000 43 H 1.095747 2.167651 0.000000 44 H 1.092931 2.192011 1.776516 0.000000 45 H 2.187018 1.093198 2.414318 2.716457 0.000000 46 H 2.166627 1.100818 3.053644 2.411395 1.775103 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2792653 0.2066354 0.1311940 Leave Link 202 at Wed Mar 14 20:13:38 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2354.5817771905 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036882558 Hartrees. Nuclear repulsion after empirical dispersion term = 2354.5780889347 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3686 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.35% GePol: Cavity surface area = 396.716 Ang**2 GePol: Cavity volume = 503.837 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083705633 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2354.5697183714 Hartrees. Leave Link 301 at Wed Mar 14 20:13:38 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= 61075 NPrTT= 188181 LenC2= 52607 LenP2D= 112515. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.63D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 20:13:42 2018, MaxMem= 3087007744 cpu: 40.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 20:13:42 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000004 0.000074 0.000078 Rot= 1.000000 0.000037 -0.000034 0.000049 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= -1555.75292321181 Leave Link 401 at Wed Mar 14 20:13:53 2018, MaxMem= 3087007744 cpu: 121.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 2281 566. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-07 for 2103 2054. Iteration 2 A*A^-1 deviation from unit magnitude is 1.25D-14 for 69. Iteration 2 A*A^-1 deviation from orthogonality is 1.16D-14 for 1877 18. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2519. Iteration 2 A^-1*A deviation from orthogonality is 9.33D-16 for 1374 744. E= -1556.37592336714 DIIS: error= 2.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37592336714 IErMin= 1 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 5.46D-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= 0.693 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=7.84D-04 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 E= -1556.37599445785 Delta-E= -0.000071090702 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37599445785 IErMin= 2 ErrMin= 6.36D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 5.46D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=1.13D-04 DE=-7.11D-05 OVMax= 4.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.14D+00 E= -1556.37599835677 Delta-E= -0.000003898925 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37599835677 IErMin= 3 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-01 0.128D+00 0.897D+00 Coeff: -0.254D-01 0.128D+00 0.897D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.94D-07 MaxDP=7.52D-05 DE=-3.90D-06 OVMax= 9.71D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.56D-07 CP: 1.00D+00 1.15D+00 1.08D+00 E= -1556.37599850623 Delta-E= -0.000000149455 Rises=F Damp=F DIIS: error= 7.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37599850623 IErMin= 4 ErrMin= 7.19D-06 ErrMax= 7.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-02-0.115D+00 0.518D+00 0.593D+00 Coeff: 0.357D-02-0.115D+00 0.518D+00 0.593D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=5.38D-05 DE=-1.49D-07 OVMax= 4.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.15D+00 1.21D+00 6.53D-01 E= -1556.37599861006 Delta-E= -0.000000103834 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37599861006 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.425D-01 0.980D-01 0.172D+00 0.770D+00 Coeff: 0.262D-02-0.425D-01 0.980D-01 0.172D+00 0.770D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=5.15D-06 DE=-1.04D-07 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.53D-08 CP: 1.00D+00 1.15D+00 1.23D+00 6.87D-01 1.02D+00 E= -1556.37599861273 Delta-E= -0.000000002674 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37599861273 IErMin= 6 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-03-0.327D-02-0.189D-01-0.817D-03 0.270D+00 0.753D+00 Coeff: 0.570D-03-0.327D-02-0.189D-01-0.817D-03 0.270D+00 0.753D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=2.83D-06 DE=-2.67D-09 OVMax= 4.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.15D+00 1.23D+00 6.97D-01 1.08D+00 CP: 9.59D-01 E= -1556.37599861304 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37599861304 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.464D-02-0.228D-01-0.248D-01 0.165D-01 0.337D+00 Coeff-Com: 0.690D+00 Coeff: -0.108D-03 0.464D-02-0.228D-01-0.248D-01 0.165D-01 0.337D+00 Coeff: 0.690D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.29D-06 DE=-3.10D-10 OVMax= 1.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.15D+00 1.23D+00 6.95D-01 1.11D+00 CP: 1.05D+00 8.74D-01 E= -1556.37599861304 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37599861304 IErMin= 8 ErrMin= 3.50D-08 ErrMax= 3.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 5.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-04 0.232D-02-0.931D-02-0.111D-01-0.693D-02 0.109D+00 Coeff-Com: 0.310D+00 0.606D+00 Coeff: -0.815D-04 0.232D-02-0.931D-02-0.111D-01-0.693D-02 0.109D+00 Coeff: 0.310D+00 0.606D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=2.37D-07 DE= 9.09D-13 OVMax= 4.86D-07 Error on total polarization charges = 0.01673 SCF Done: E(RM062X) = -1556.37599861 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550702204563D+03 PE=-8.367317442067D+03 EE= 2.905669520519D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.25 (included in total energy above) Leave Link 502 at Wed Mar 14 20:33:59 2018, MaxMem= 3087007744 cpu: 14412.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 20:33:59 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.56922792D+02 Leave Link 801 at Wed Mar 14 20:33:59 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 20:34:00 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 Mar 14 20:34:00 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 20:34:00 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 20:34:00 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= 61075 NPrTT= 188181 LenC2= 52607 LenP2D= 112515. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 293 Leave Link 701 at Wed Mar 14 20:34:26 2018, MaxMem= 3087007744 cpu: 315.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 20:34:27 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 Mar 14 20:40:23 2018, MaxMem= 3087007744 cpu: 4273.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.05942536D+00 1.48552336D+00 7.23573609D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002534 -0.000050260 0.000053309 2 6 -0.000038352 -0.000022478 -0.000021757 3 6 -0.000065765 0.000007379 -0.000031825 4 6 -0.000067157 -0.000035994 -0.000045516 5 6 -0.000098620 -0.000015063 -0.000077432 6 6 -0.000100416 -0.000058832 -0.000093033 7 6 -0.000128102 -0.000027165 -0.000106886 8 8 0.000015649 -0.000062571 -0.000000783 9 14 0.000044266 -0.000040733 -0.000050777 10 1 0.000002388 -0.000001909 0.000001594 11 6 -0.000016723 0.000029546 0.000054189 12 6 0.000044409 -0.000034265 0.000053109 13 6 0.000027697 0.000018004 0.000027323 14 6 0.000064443 0.000076886 0.000063559 15 6 0.000041585 0.000029519 0.000011310 16 6 0.000097675 0.000104314 0.000131053 17 6 0.000071352 0.000053440 0.000071014 18 6 0.000106792 0.000117669 0.000110975 19 1 0.000006043 0.000005511 0.000007550 20 1 -0.000006131 -0.000001837 0.000002565 21 1 0.000021761 0.000014811 0.000007953 22 1 0.000006143 0.000005385 0.000004616 23 1 0.000020986 0.000007964 0.000012469 24 1 0.000005347 -0.000002270 0.000004663 25 1 0.000005705 -0.000004497 0.000004905 26 6 0.000009998 0.000019026 0.000102362 27 6 0.000032531 -0.000023968 0.000091517 28 1 -0.000012936 -0.000011330 -0.000012027 29 1 -0.000002253 0.000001395 -0.000002475 30 1 -0.000002468 -0.000001520 -0.000002651 31 1 -0.000004528 0.000004544 0.000007845 32 1 0.000000827 0.000001643 0.000009820 33 1 0.000002872 -0.000000447 0.000007107 34 1 -0.000003680 0.000002281 0.000001763 35 1 -0.000001597 0.000004721 0.000002982 36 1 -0.000010129 -0.000001817 -0.000007202 37 1 -0.000012399 -0.000006182 -0.000009197 38 1 0.000001891 0.000000134 0.000012993 39 8 0.000004823 0.000004204 -0.000072196 40 8 -0.000002326 -0.000055930 -0.000081641 41 6 -0.000023962 0.000000622 -0.000102391 42 6 -0.000026897 -0.000048187 -0.000099984 43 1 0.000001524 0.000004891 -0.000007598 44 1 -0.000003158 0.000000820 -0.000010530 45 1 -0.000001813 -0.000000045 -0.000012531 46 1 -0.000004763 -0.000007408 -0.000010113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131053 RMS 0.000044956 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 20:40:23 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 92 Step number 1 out of a maximum of 500 Point Number: 92 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761719 -0.081389 0.379331 2 6 1.603866 1.699694 0.360522 3 6 2.707473 2.490290 0.040458 4 6 0.383473 2.288743 0.674624 5 6 2.587847 3.869818 0.040552 6 6 0.270576 3.672525 0.672011 7 6 1.369363 4.459394 0.358378 8 8 0.426305 -0.737245 0.767340 9 14 -0.884206 -1.190332 -0.396488 10 1 -0.229627 -0.230257 -1.404672 11 6 3.058391 -0.620609 1.517927 12 6 2.516641 -0.733862 -1.136566 13 6 -2.487337 -0.149451 -0.369089 14 6 -3.635028 -0.512502 0.347773 15 6 -2.556832 1.021534 -1.128186 16 6 -4.792365 0.254029 0.303049 17 6 -3.707760 1.800225 -1.176883 18 6 -4.832189 1.414359 -0.460841 19 1 -3.609733 -1.415270 0.943377 20 1 -1.686193 1.328490 -1.699043 21 1 -5.667457 -0.053041 0.863644 22 1 -3.729389 2.702546 -1.776305 23 1 -5.734989 2.011870 -0.498788 24 1 1.872913 -1.555151 -1.462837 25 1 2.532493 0.011233 -1.929777 26 6 3.776602 -1.732135 0.739410 27 6 3.904365 -1.235363 -0.703663 28 1 1.277947 5.537994 0.358565 29 1 3.659022 2.034281 -0.211587 30 1 -0.472323 1.669777 0.914600 31 1 4.745047 -1.957775 1.183115 32 1 3.177538 -2.646010 0.764598 33 1 4.627573 -0.417027 -0.741531 34 1 3.732881 0.218050 1.705253 35 1 2.625175 -0.934084 2.466432 36 1 3.442326 4.485445 -0.207500 37 1 -0.678274 4.133223 0.913940 38 1 4.257637 -2.017013 -1.374635 39 8 -0.432045 -2.489366 -1.393144 40 8 -1.484413 -2.307068 0.777261 41 6 -0.727736 -3.764931 -0.862833 42 6 -0.877295 -3.558193 0.641663 43 1 -1.664180 -4.136799 -1.293470 44 1 0.072109 -4.466509 -1.112905 45 1 -1.489131 -4.335947 1.106244 46 1 0.111701 -3.569148 1.124952 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 24.59126 # 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 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 14 20:40:24 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 1.761613 -0.082769 0.380852 2 6 0 1.600507 1.697986 0.359010 3 6 0 2.702633 2.490150 0.037746 4 6 0 0.378790 2.285218 0.671335 5 6 0 2.580080 3.869430 0.034588 6 6 0 0.262911 3.668729 0.665295 7 6 0 1.360157 4.457181 0.350250 8 8 0 0.426853 -0.740901 0.767448 9 14 0 -0.882780 -1.191441 -0.398207 10 1 0 -0.226767 -0.230464 -1.404687 11 6 0 3.057244 -0.618239 1.522292 12 6 0 2.519881 -0.736406 -1.132843 13 6 0 -2.484015 -0.147691 -0.367765 14 6 0 -3.630134 -0.507300 0.353306 15 6 0 -2.553052 1.023105 -1.127216 16 6 0 -4.785429 0.262552 0.312595 17 6 0 -3.702019 1.804890 -1.172223 18 6 0 -4.824835 1.422599 -0.451739 19 1 0 -3.605180 -1.409862 0.949238 20 1 0 -1.683478 1.327651 -1.700976 21 1 0 -5.659256 -0.041709 0.876680 22 1 0 -3.723339 2.706938 -1.772068 23 1 0 -5.726040 2.022702 -0.486521 24 1 0 1.876948 -1.558107 -1.459663 25 1 0 2.537078 0.007924 -1.926751 26 6 0 3.777191 -1.730962 0.747114 27 6 0 3.906962 -1.236998 -0.696759 28 1 0 1.266418 5.535577 0.347687 29 1 0 3.655265 2.035580 -0.212838 30 1 0 -0.475820 1.665095 0.912424 31 1 0 4.745068 -1.955219 1.192762 32 1 0 3.178500 -2.645056 0.773261 33 1 0 4.630054 -0.418587 -0.735120 34 1 0 3.730839 0.221433 1.708367 35 1 0 2.623270 -0.929872 2.471051 36 1 0 3.433389 4.486278 -0.214458 37 1 0 -0.687065 4.127945 0.905629 38 1 0 4.261380 -2.019891 -1.365673 39 8 0 -0.431661 -2.488811 -1.397562 40 8 0 -1.484649 -2.310256 0.772704 41 6 0 -0.729426 -3.765246 -0.870555 42 6 0 -0.879252 -3.561921 0.634354 43 1 0 -1.666249 -4.134670 -1.302471 44 1 0 0.069481 -4.467378 -1.122039 45 1 0 -1.492381 -4.339887 1.096872 46 1 0 0.109555 -3.575450 1.117968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788161 0.000000 3 C 2.761006 1.394783 0.000000 4 C 2.757524 1.391035 2.417370 0.000000 5 C 4.050884 2.404160 1.384718 2.785831 0.000000 6 C 4.049784 2.401416 2.781207 1.388369 2.409843 7 C 4.557767 2.769657 2.401897 2.404912 1.390433 8 O 1.537589 2.737235 4.018872 3.028026 5.140878 9 Si 2.971347 3.884441 5.157456 3.850017 6.147449 10 H 2.676494 3.188805 4.250146 3.317411 5.172914 11 C 1.807836 2.973248 3.462905 4.040829 4.751855 12 C 1.814796 2.999523 3.437200 4.119409 4.751868 13 C 4.311612 4.540710 5.833007 3.898003 6.476435 14 C 5.408505 5.676524 7.013432 4.895995 7.604216 15 C 4.702505 4.462777 5.579568 3.663797 5.983343 16 C 6.556498 6.545441 7.817213 5.557790 8.205948 17 C 5.985530 5.520224 6.553867 4.503601 6.721866 18 C 6.807396 6.482142 7.618533 5.392877 7.813851 19 H 5.557581 6.091491 7.471908 5.440851 8.183211 20 H 4.265202 3.894259 4.859273 3.285992 5.258399 21 H 7.437529 7.483226 8.776977 6.474161 9.159301 22 H 6.519374 5.822612 6.679487 4.793280 6.659466 23 H 7.826256 7.382320 8.457889 6.219203 8.524880 24 H 2.361656 3.739804 4.394585 4.642927 5.673213 25 H 2.436103 2.993022 3.169874 4.073612 4.331273 26 C 2.629305 4.079984 4.413124 5.261613 5.771062 27 C 2.663833 3.879241 3.985164 5.169688 5.326452 28 H 5.640223 3.852122 3.381331 3.384888 2.144711 29 H 2.902721 2.159401 1.084865 3.402847 2.140151 30 H 2.888547 2.149065 3.398286 1.083067 3.868878 31 H 3.614730 4.891760 5.026620 6.108811 6.321003 32 H 2.954128 4.639362 5.209393 5.670658 6.583485 33 H 3.096146 3.854239 3.573937 5.230862 4.814762 34 H 2.394303 2.922206 2.999210 4.070734 4.175364 35 H 2.414326 3.523124 4.198075 4.314333 5.382520 36 H 4.901573 3.385690 2.140593 3.867799 1.081971 37 H 4.899135 3.381786 3.863373 2.141632 3.391133 38 H 3.612704 4.886450 4.973907 6.144743 6.282644 39 O 3.709751 4.974387 6.055904 5.265788 7.179755 40 O 3.956446 5.074971 6.412285 4.959945 7.433395 41 C 4.618651 6.065256 7.192637 6.341426 8.370209 42 C 4.375265 5.821653 7.057862 5.981060 8.218984 43 H 5.567919 6.888548 8.048078 7.020901 9.158857 44 H 4.934247 6.522980 7.528997 6.993526 8.783124 45 H 5.405944 6.823952 8.085129 6.897418 9.225307 46 H 3.933378 5.532458 6.684493 5.883825 7.918551 6 7 8 9 10 6 C 0.000000 7 C 1.387393 0.000000 8 O 4.413859 5.297656 0.000000 9 Si 5.105379 6.123551 1.810215 0.000000 10 H 4.441657 5.250918 2.325067 1.538450 0.000000 11 C 5.188529 5.478473 2.739304 4.420482 4.416141 12 C 5.266158 5.524298 2.826993 3.510676 2.806056 13 C 4.814341 6.041362 3.180214 1.911621 2.485403 14 C 5.717723 7.039111 4.084756 2.929296 3.840584 15 C 4.259350 5.411930 3.947316 2.868009 2.657071 16 C 6.100179 7.440737 5.327448 4.224927 4.896276 17 C 4.750898 5.914237 5.224075 4.186312 4.034114 18 C 5.672568 6.935849 5.809249 4.730314 4.978248 19 H 6.390214 7.709445 4.091191 3.045452 4.283178 20 H 3.855945 4.823401 3.850393 2.946888 2.153490 21 H 6.991716 8.353999 6.127114 5.075623 5.895100 22 H 4.770322 5.780097 5.963291 5.015339 4.581410 23 H 6.316931 7.539301 6.860614 5.813405 6.013467 24 H 5.868592 6.302900 2.780400 2.979468 2.488227 25 H 5.029118 5.134760 3.503212 3.933236 2.822803 26 C 6.443099 6.655273 3.493623 4.828890 4.786797 27 C 6.261026 6.325038 3.808040 4.799253 4.313002 28 H 2.143133 1.082465 6.346277 7.101279 6.208674 29 H 3.866052 3.383598 4.369491 5.571524 4.650337 30 H 2.149732 3.388598 2.573840 3.169095 3.004026 31 H 7.210877 7.299748 4.505823 5.898069 5.868617 32 H 6.955300 7.343506 3.346252 4.469824 4.708456 33 H 6.143228 5.970206 4.475320 5.576930 4.906365 34 H 4.999837 5.040453 3.567596 5.264917 5.055488 35 H 5.475325 5.925672 2.786076 4.538000 4.861402 36 H 3.390322 2.148961 6.109566 7.134393 6.087778 37 H 1.082171 2.146616 4.996556 5.480343 4.954307 38 H 7.243824 7.301640 4.570516 5.299500 4.831877 39 O 6.530935 7.383242 2.911959 1.698643 2.267634 40 O 6.230069 7.353203 2.473205 1.727724 3.263255 41 C 7.655557 8.571174 3.628595 2.621279 3.610076 42 C 7.320369 8.330766 3.111556 2.585609 3.960055 43 H 8.275675 9.257998 4.492584 3.177124 4.162377 44 H 8.332360 9.136806 4.193389 3.487477 4.256653 45 H 8.210070 9.278083 4.092027 3.538304 4.974630 46 H 7.259929 8.165571 2.873711 2.994498 4.203075 11 12 13 14 15 11 C 0.000000 12 C 2.711542 0.000000 13 C 5.873608 5.096166 0.000000 14 C 6.789687 6.331178 1.401017 0.000000 15 C 6.417890 5.369409 1.397246 2.386250 0.000000 16 C 7.984152 7.513638 2.434686 1.388897 2.763151 17 C 7.669393 6.720995 2.437880 2.771033 1.390445 18 C 8.377886 7.685705 2.819983 2.408302 2.403511 19 H 6.733717 6.504227 2.141163 1.081839 3.367189 20 H 6.053957 4.717132 2.143583 3.372920 1.085406 21 H 8.759370 8.450980 3.412042 2.146633 3.846808 22 H 8.239291 7.158423 3.414221 3.854507 2.149582 23 H 9.389141 8.719267 3.903259 3.391023 3.387851 24 H 3.341931 1.093328 4.711636 5.892284 5.137906 25 H 3.543804 1.088399 5.259851 6.595348 5.251597 26 C 1.535376 2.470669 6.553808 7.518039 7.153319 27 C 2.455416 1.537776 6.491487 7.644796 6.857487 28 H 6.515842 6.565128 6.846689 7.777699 6.093118 29 H 3.226618 3.133594 6.517778 7.737170 6.356444 30 H 4.250658 4.350235 2.992979 3.870608 2.981136 31 H 2.178269 3.441715 7.613281 8.540794 8.216767 32 H 2.164195 2.776681 6.293079 7.148697 7.065260 33 H 2.758533 2.170719 7.128696 8.332061 7.336840 34 H 1.092431 3.233628 6.562849 7.520051 6.940496 35 H 1.088849 3.610564 5.895341 6.615775 6.599693 36 H 5.404987 5.380925 7.517503 8.668998 6.975971 37 H 6.076708 6.172664 4.809535 5.518352 4.153841 38 H 3.428544 2.175860 7.071160 8.216983 7.466804 39 O 4.919049 3.442761 3.279250 4.149959 4.111805 40 O 4.904446 4.705781 2.641229 2.833664 3.982773 41 C 5.474325 4.449794 4.051924 4.530581 5.130282 42 C 4.994967 4.760318 3.903393 4.120322 5.189143 43 H 6.531153 5.394502 4.175934 4.444802 5.236390 44 H 5.543923 4.463713 5.074344 5.616584 6.084662 45 H 5.893279 5.835663 4.550056 4.451023 5.901973 46 H 4.194931 4.351551 4.547916 4.897299 5.768625 16 17 18 19 20 16 C 0.000000 17 C 2.399431 0.000000 18 C 1.389773 1.387789 0.000000 19 H 2.143658 3.852869 3.387201 0.000000 20 H 3.848507 2.140524 3.381971 4.267382 0.000000 21 H 1.083670 3.382116 2.145962 2.469076 4.932167 22 H 3.383619 1.083495 2.146180 4.936346 2.463436 23 H 2.149758 2.148090 1.083283 4.282749 4.277885 24 H 7.130426 6.520524 7.403676 5.989867 4.589387 25 H 7.661502 6.536415 7.640336 6.928835 4.427838 26 C 8.802351 8.492625 9.239970 7.392115 6.720653 27 C 8.878350 8.208272 9.131142 7.692298 6.232086 28 H 8.026884 6.396367 7.393174 8.504906 5.532228 29 H 8.640893 7.423157 8.505581 8.120071 5.587298 30 H 4.571614 3.843651 4.564392 4.387437 2.898649 31 H 9.824641 9.543838 10.280909 8.371580 7.776707 32 H 8.490616 8.421904 9.060895 6.897462 6.748562 33 H 9.498051 8.634717 9.636659 8.463968 6.621398 34 H 8.629988 8.127269 8.905527 7.553448 6.493240 35 H 7.808305 7.794976 8.339730 6.429610 6.407051 36 H 9.255626 7.682526 8.811396 9.255274 6.194271 37 H 5.664763 4.336358 5.126644 6.259760 3.953337 38 H 9.480026 8.836407 9.759371 8.222756 6.830799 39 O 5.426779 5.402026 5.957658 4.091800 4.027964 40 O 4.210248 5.062993 5.156579 2.310525 4.403748 41 C 5.837308 6.320896 6.622804 4.138773 5.247611 42 C 5.476161 6.327274 6.449238 3.487290 5.477999 43 H 5.627903 6.280104 6.448539 4.031654 5.476866 44 H 6.928244 7.319021 7.687357 5.209772 6.081974 45 H 5.713292 6.913001 6.834449 3.615351 6.323406 46 H 6.272142 6.980052 7.196714 4.303196 5.933112 21 22 23 24 25 21 H 0.000000 22 H 4.280035 0.000000 23 H 2.474786 2.476211 0.000000 24 H 8.034447 7.046377 8.460178 0.000000 25 H 8.662654 6.819195 8.626280 1.762497 0.000000 26 C 9.587331 9.071890 10.291902 2.917305 3.422157 27 C 9.768160 8.656351 10.171753 2.192280 2.222452 28 H 8.907912 6.114918 7.869603 7.345720 6.110858 29 H 9.605336 7.571375 9.385305 4.198997 2.880838 30 H 5.457331 4.340313 5.445157 4.642342 4.459224 31 H 10.583543 10.111372 11.326427 3.926725 4.296570 32 H 9.213797 9.097138 10.132415 2.803827 3.839243 33 H 10.421604 8.979050 10.642855 3.066441 2.445903 34 H 9.430527 8.593948 9.873938 4.079227 3.832066 35 H 8.481220 8.456353 9.336803 4.049962 4.497505 36 H 10.216136 7.537304 9.488854 6.364561 4.877599 37 H 6.489186 4.290487 5.635725 6.670829 5.949121 38 H 10.361485 9.287832 10.810366 2.430554 2.720305 39 O 6.203889 6.162079 7.015283 2.489929 3.914989 40 O 4.752311 6.054737 6.192702 4.104818 5.369852 41 C 6.420342 7.187866 7.655977 3.465790 5.101217 42 C 5.941301 7.292345 7.479019 3.999603 5.565462 43 H 6.119244 7.159592 7.420304 4.383792 5.934541 44 H 7.509984 8.141182 8.724281 3.441626 5.173483 45 H 5.990465 7.928792 7.804713 5.062268 6.654495 46 H 6.769397 7.906440 8.244262 3.719884 5.291857 26 27 28 29 30 26 C 0.000000 27 C 1.531538 0.000000 28 H 7.698448 7.343780 0.000000 29 H 3.888858 3.317725 4.274430 0.000000 30 H 5.445056 5.497307 4.281933 4.297597 0.000000 31 H 1.088889 2.188276 8.302239 4.369195 6.359476 32 H 1.093016 2.161999 8.411892 4.807084 5.652506 33 H 2.155625 1.092763 6.923769 2.691826 5.755526 34 H 2.176696 2.818274 6.013729 2.643458 4.518148 35 H 2.223790 3.431794 6.939146 4.130640 4.332151 36 H 6.300547 5.763052 2.472408 2.460722 4.950844 37 H 7.367598 7.242606 2.471603 4.948210 2.471903 38 H 2.186730 1.089028 8.306052 4.259490 6.419495 39 O 4.784183 4.569662 8.385712 6.211011 4.753201 40 O 5.293695 5.690402 8.325028 6.802669 4.103738 41 C 5.202380 5.283780 9.590246 7.301212 5.721183 42 C 5.004757 5.484977 9.351500 7.253386 5.249931 43 H 6.293620 6.310631 10.239005 8.220572 6.321404 44 H 4.972808 5.034132 10.180956 7.481508 6.484105 45 H 5.890435 6.480582 10.280907 8.298204 6.093212 46 H 4.122042 4.814758 9.216424 6.769547 5.277142 31 32 33 34 35 31 H 0.000000 32 H 1.762383 0.000000 33 H 2.468035 3.056041 0.000000 34 H 2.456079 3.065333 2.681201 0.000000 35 H 2.680930 2.476415 3.816822 1.770283 0.000000 36 H 6.722623 7.203922 5.075509 4.687711 6.099421 37 H 8.160600 7.799594 7.185733 5.951731 6.244228 38 H 2.604559 2.477599 1.760027 3.841189 4.311844 39 O 5.813177 4.215465 5.508686 5.858211 5.170016 40 O 6.253949 4.675153 6.575830 5.872498 4.654550 41 C 6.124015 4.385070 6.320007 6.514477 5.517812 42 C 5.875908 4.162366 6.489104 6.059721 4.750663 43 H 7.216729 5.477153 7.333116 7.561041 6.550586 44 H 5.790541 4.071734 6.110748 6.587996 5.652086 45 H 6.678444 4.979389 7.497800 6.961437 5.518619 46 H 4.911082 3.225350 5.816755 5.280019 3.892130 36 37 38 39 40 36 H 0.000000 37 H 4.284990 0.000000 38 H 6.658912 8.212297 0.000000 39 O 8.061651 7.010805 4.716518 0.000000 40 O 8.447157 6.488778 6.137900 2.418827 0.000000 41 C 9.265373 8.090679 5.310325 1.412688 2.321134 42 C 9.170217 7.697050 5.727484 2.341066 1.397252 43 H 10.075258 8.608445 6.293891 2.059636 2.769083 44 H 9.607681 8.863599 4.860202 2.059559 3.264743 45 H 10.192350 8.508190 6.674750 3.282349 2.055371 46 H 8.821264 7.747386 5.081918 2.793133 2.064319 41 42 43 44 45 41 C 0.000000 42 C 1.525956 0.000000 43 H 1.095748 2.167648 0.000000 44 H 1.092925 2.192000 1.776516 0.000000 45 H 2.187027 1.093198 2.414372 2.716474 0.000000 46 H 2.166596 1.100820 3.053643 2.411384 1.775108 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2790416 0.2070853 0.1313309 Leave Link 202 at Wed Mar 14 20:40:25 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2355.0017828670 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036900914 Hartrees. Nuclear repulsion after empirical dispersion term = 2354.9980927756 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3686 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 396.703 Ang**2 GePol: Cavity volume = 503.849 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083703933 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2354.9897223824 Hartrees. Leave Link 301 at Wed Mar 14 20:40:25 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= 61075 NPrTT= 188181 LenC2= 52621 LenP2D= 112532. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.63D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 20:40:28 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 20:40:29 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000004 0.000074 0.000081 Rot= 1.000000 0.000035 -0.000038 0.000055 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= -1555.75292468628 Leave Link 401 at Wed Mar 14 20:40:39 2018, MaxMem= 3087007744 cpu: 121.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-14 for 3020 2627. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 685. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-09 for 2222 2205. Iteration 2 A*A^-1 deviation from unit magnitude is 1.64D-14 for 685. Iteration 2 A*A^-1 deviation from orthogonality is 1.29D-14 for 2992 255. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 1111. Iteration 2 A^-1*A deviation from orthogonality is 9.58D-16 for 1819 1798. E= -1556.37596481309 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37596481309 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 5.46D-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= 0.693 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=8.09D-04 OVMax= 1.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1556.37603606769 Delta-E= -0.000071254603 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37603606769 IErMin= 2 ErrMin= 6.53D-05 ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 5.46D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=1.14D-04 DE=-7.13D-05 OVMax= 4.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.13D+00 E= -1556.37603998006 Delta-E= -0.000003912371 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37603998006 IErMin= 3 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.131D+00 0.895D+00 Coeff: -0.257D-01 0.131D+00 0.895D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=7.51D-05 DE=-3.91D-06 OVMax= 9.81D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.62D-07 CP: 1.00D+00 1.15D+00 1.08D+00 E= -1556.37604013011 Delta-E= -0.000000150042 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37604013011 IErMin= 4 ErrMin= 7.22D-06 ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-02-0.115D+00 0.518D+00 0.594D+00 Coeff: 0.357D-02-0.115D+00 0.518D+00 0.594D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=5.38D-05 DE=-1.50D-07 OVMax= 4.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 1.15D+00 1.21D+00 6.54D-01 E= -1556.37604023470 Delta-E= -0.000000104591 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37604023470 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.424D-01 0.969D-01 0.171D+00 0.772D+00 Coeff: 0.262D-02-0.424D-01 0.969D-01 0.171D+00 0.772D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=5.16D-06 DE=-1.05D-07 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.56D-08 CP: 1.00D+00 1.15D+00 1.23D+00 6.87D-01 1.02D+00 E= -1556.37604023740 Delta-E= -0.000000002705 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37604023740 IErMin= 6 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-03-0.334D-02-0.188D-01-0.842D-03 0.271D+00 0.751D+00 Coeff: 0.576D-03-0.334D-02-0.188D-01-0.842D-03 0.271D+00 0.751D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=2.80D-06 DE=-2.71D-09 OVMax= 4.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.15D+00 1.23D+00 6.98D-01 1.09D+00 CP: 9.56D-01 E= -1556.37604023767 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37604023767 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-11 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.464D-02-0.226D-01-0.248D-01 0.161D-01 0.335D+00 Coeff-Com: 0.691D+00 Coeff: -0.109D-03 0.464D-02-0.226D-01-0.248D-01 0.161D-01 0.335D+00 Coeff: 0.691D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.29D-06 DE=-2.64D-10 OVMax= 1.91D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.15D+00 1.23D+00 6.95D-01 1.11D+00 CP: 1.05D+00 8.76D-01 E= -1556.37604023786 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37604023786 IErMin= 8 ErrMin= 3.47D-08 ErrMax= 3.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 5.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-04 0.233D-02-0.928D-02-0.111D-01-0.713D-02 0.109D+00 Coeff-Com: 0.311D+00 0.605D+00 Coeff: -0.821D-04 0.233D-02-0.928D-02-0.111D-01-0.713D-02 0.109D+00 Coeff: 0.311D+00 0.605D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=2.32D-07 DE=-1.96D-10 OVMax= 4.87D-07 Error on total polarization charges = 0.01672 SCF Done: E(RM062X) = -1556.37604024 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550702364084D+03 PE=-8.368158997255D+03 EE= 2.906090870550D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.25 (included in total energy above) Leave Link 502 at Wed Mar 14 21:00:49 2018, MaxMem= 3087007744 cpu: 14452.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 21:00:49 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.57228020D+02 Leave Link 801 at Wed Mar 14 21:00:49 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 21:00:49 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 Mar 14 21:00:50 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 21:00:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 21:00:50 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= 61075 NPrTT= 188181 LenC2= 52621 LenP2D= 112532. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 293 Leave Link 701 at Wed Mar 14 21:01:16 2018, MaxMem= 3087007744 cpu: 314.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 21:01:17 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 Wed Mar 14 21:07:14 2018, MaxMem= 3087007744 cpu: 4283.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.05554095D+00 1.48544871D+00 7.26414148D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003354 -0.000048710 0.000051084 2 6 -0.000035235 -0.000021970 -0.000021890 3 6 -0.000065578 0.000006210 -0.000035953 4 6 -0.000063854 -0.000033771 -0.000037261 5 6 -0.000094072 -0.000016286 -0.000079779 6 6 -0.000093159 -0.000055981 -0.000083284 7 6 -0.000124258 -0.000026340 -0.000100719 8 8 0.000015090 -0.000059765 -0.000001255 9 14 0.000042301 -0.000039034 -0.000049793 10 1 0.000002345 -0.000001903 0.000001596 11 6 -0.000017346 0.000028398 0.000052005 12 6 0.000042803 -0.000033341 0.000052076 13 6 0.000027046 0.000017731 0.000025373 14 6 0.000062318 0.000074655 0.000061630 15 6 0.000040272 0.000027313 0.000010039 16 6 0.000095148 0.000101864 0.000126654 17 6 0.000067871 0.000051220 0.000066907 18 6 0.000103780 0.000113497 0.000106982 19 1 0.000005298 0.000005354 0.000006740 20 1 -0.000005895 -0.000002142 0.000002065 21 1 0.000021151 0.000014598 0.000007803 22 1 0.000005779 0.000004939 0.000004393 23 1 0.000020000 0.000007895 0.000012026 24 1 0.000005302 -0.000002003 0.000004697 25 1 0.000005648 -0.000004428 0.000005008 26 6 0.000008323 0.000018221 0.000099609 27 6 0.000030769 -0.000024222 0.000088982 28 1 -0.000012652 -0.000011078 -0.000011292 29 1 -0.000001871 0.000000902 -0.000003601 30 1 -0.000002086 -0.000001148 -0.000002515 31 1 -0.000005140 0.000004507 0.000007261 32 1 0.000000773 0.000001719 0.000009631 33 1 0.000002808 -0.000000460 0.000006923 34 1 -0.000003836 0.000001974 0.000001400 35 1 -0.000001634 0.000004608 0.000002677 36 1 -0.000010323 -0.000002542 -0.000007565 37 1 -0.000012386 -0.000005403 -0.000007672 38 1 0.000001505 0.000000472 0.000012987 39 8 0.000004861 0.000004078 -0.000069645 40 8 -0.000001656 -0.000053148 -0.000078849 41 6 -0.000022977 0.000001150 -0.000098807 42 6 -0.000026367 -0.000046234 -0.000097034 43 1 0.000001430 0.000004919 -0.000007417 44 1 -0.000002822 0.000000681 -0.000010184 45 1 -0.000001636 0.000000191 -0.000012314 46 1 -0.000004484 -0.000007187 -0.000009720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126654 RMS 0.000043278 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 21:07:14 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 93 Step number 1 out of a maximum of 500 Point Number: 93 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761613 -0.082769 0.380852 2 6 1.600507 1.697986 0.359010 3 6 2.702633 2.490150 0.037746 4 6 0.378790 2.285218 0.671335 5 6 2.580080 3.869430 0.034588 6 6 0.262911 3.668729 0.665295 7 6 1.360157 4.457181 0.350250 8 8 0.426853 -0.740901 0.767448 9 14 -0.882780 -1.191441 -0.398207 10 1 -0.226767 -0.230464 -1.404687 11 6 3.057244 -0.618239 1.522292 12 6 2.519881 -0.736406 -1.132843 13 6 -2.484015 -0.147691 -0.367765 14 6 -3.630134 -0.507300 0.353306 15 6 -2.553052 1.023105 -1.127216 16 6 -4.785429 0.262552 0.312595 17 6 -3.702019 1.804890 -1.172223 18 6 -4.824835 1.422599 -0.451739 19 1 -3.605180 -1.409862 0.949238 20 1 -1.683478 1.327651 -1.700976 21 1 -5.659256 -0.041709 0.876680 22 1 -3.723339 2.706938 -1.772068 23 1 -5.726040 2.022702 -0.486521 24 1 1.876948 -1.558107 -1.459663 25 1 2.537078 0.007924 -1.926751 26 6 3.777191 -1.730962 0.747114 27 6 3.906962 -1.236998 -0.696759 28 1 1.266418 5.535577 0.347687 29 1 3.655265 2.035580 -0.212838 30 1 -0.475820 1.665095 0.912424 31 1 4.745068 -1.955219 1.192762 32 1 3.178500 -2.645056 0.773261 33 1 4.630054 -0.418587 -0.735120 34 1 3.730839 0.221433 1.708367 35 1 2.623270 -0.929872 2.471051 36 1 3.433389 4.486278 -0.214458 37 1 -0.687065 4.127945 0.905629 38 1 4.261380 -2.019891 -1.365673 39 8 -0.431661 -2.488811 -1.397562 40 8 -1.484649 -2.310256 0.772704 41 6 -0.729426 -3.765246 -0.870555 42 6 -0.879252 -3.561921 0.634354 43 1 -1.666249 -4.134670 -1.302471 44 1 0.069481 -4.467378 -1.122039 45 1 -1.492381 -4.339887 1.096872 46 1 0.109555 -3.575450 1.117968 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 24.86038 # 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 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 14 21:07:14 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 1.761478 -0.084149 0.382360 2 6 0 1.597135 1.696267 0.357463 3 6 0 2.697685 2.489959 0.034591 4 6 0 0.374237 2.281711 0.668479 5 6 0 2.572256 3.868982 0.028251 6 6 0 0.255426 3.664942 0.659087 7 6 0 1.351039 4.454936 0.342233 8 8 0 0.427372 -0.744546 0.767544 9 14 0 -0.881367 -1.192538 -0.399949 10 1 0 -0.223909 -0.230664 -1.404713 11 6 0 3.056029 -0.615855 1.526673 12 6 0 2.523121 -0.738973 -1.129093 13 6 0 -2.480706 -0.145940 -0.366492 14 6 0 -3.625217 -0.502074 0.358813 15 6 0 -2.549290 1.024651 -1.126322 16 6 0 -4.778419 0.271140 0.322155 17 6 0 -3.696261 1.809549 -1.167630 18 6 0 -4.817412 1.430887 -0.442648 19 1 0 -3.600613 -1.404423 0.955084 20 1 0 -1.680812 1.326760 -1.703013 21 1 0 -5.650938 -0.030273 0.889774 22 1 0 -3.717279 2.711307 -1.767926 23 1 0 -5.716982 2.033609 -0.474238 24 1 0 1.880964 -1.561061 -1.456482 25 1 0 2.541721 0.004586 -1.923698 26 6 0 3.777683 -1.729820 0.754890 27 6 0 3.909521 -1.238705 -0.689783 28 1 0 1.255016 5.533121 0.336975 29 1 0 3.651282 2.036799 -0.214907 30 1 0 -0.479122 1.660458 0.910963 31 1 0 4.744967 -1.952721 1.202507 32 1 0 3.179323 -2.644106 0.782003 33 1 0 4.632536 -0.420254 -0.728639 34 1 0 3.728753 0.224821 1.711444 35 1 0 2.621288 -0.925587 2.475698 36 1 0 3.424319 4.487018 -0.222112 37 1 0 -0.695569 4.122698 0.898187 38 1 0 4.265061 -2.022870 -1.356611 39 8 0 -0.431264 -2.488236 -1.401992 40 8 0 -1.484894 -2.313422 0.768127 41 6 0 -0.731123 -3.765528 -0.878304 42 6 0 -0.881229 -3.565625 0.627012 43 1 0 -1.668323 -4.132490 -1.311503 44 1 0 0.066838 -4.468218 -1.131200 45 1 0 -1.495660 -4.343794 1.087457 46 1 0 0.107385 -3.581742 1.110949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788158 0.000000 3 C 2.761062 1.394777 0.000000 4 C 2.757462 1.391028 2.417352 0.000000 5 C 4.050926 2.404149 1.384729 2.785787 0.000000 6 C 4.049748 2.401426 2.781225 1.388356 2.409832 7 C 4.557781 2.769667 2.401923 2.404888 1.390431 8 O 1.537637 2.737531 4.019149 3.028344 5.141178 9 Si 2.970717 3.880959 5.153564 3.845581 6.142463 10 H 2.675230 3.183477 4.243712 3.311787 5.165174 11 C 1.807769 2.973437 3.464217 4.040347 4.753216 12 C 1.814768 2.999614 3.436660 4.119891 4.751326 13 C 4.308215 4.532839 5.824480 3.887847 6.465899 14 C 5.402934 5.666186 7.002604 4.882723 7.591052 15 C 4.699816 4.454832 5.570062 3.653562 5.971054 16 C 6.549817 6.532987 7.803716 5.541859 8.189217 17 C 5.981260 5.509881 6.541470 4.490343 6.705647 18 C 6.801306 6.469700 7.604345 5.376962 7.795720 19 H 5.551860 6.081777 7.462042 5.428550 8.171421 20 H 4.264833 3.889349 4.852168 3.280111 5.248691 21 H 7.429958 7.469864 8.762558 6.457320 9.141518 22 H 6.515756 5.812966 6.667070 4.781330 6.642644 23 H 7.819592 7.368979 8.442380 6.202443 8.504856 24 H 2.361543 3.739136 4.393301 4.642476 5.671656 25 H 2.436095 2.992945 3.168012 4.074637 4.329502 26 C 2.629086 4.080540 4.414948 5.261492 5.773009 27 C 2.663941 3.880452 3.987004 5.170730 5.328444 28 H 5.640238 3.852131 3.381355 3.384868 2.144712 29 H 2.902845 2.159418 1.084873 3.402848 2.140167 30 H 2.888488 2.149067 3.398265 1.083040 3.868807 31 H 3.614610 4.892653 5.029194 6.108918 6.323904 32 H 2.953536 4.639222 5.210491 5.669663 6.584602 33 H 3.096815 3.856545 3.577081 5.233132 4.818213 34 H 2.394180 2.922706 3.000964 4.070793 4.177383 35 H 2.414406 3.522773 4.198904 4.313009 5.383334 36 H 4.901633 3.385676 2.140593 3.867756 1.081971 37 H 4.899053 3.381782 3.863393 2.141607 3.391142 38 H 3.612559 4.887520 4.975714 6.145642 6.284691 39 O 3.711018 4.971936 6.052810 5.261946 7.175022 40 O 3.956943 5.073968 6.411279 4.957978 7.431688 41 C 4.621134 6.064578 7.191746 6.339042 8.367789 42 C 4.377719 5.822581 7.059015 5.980741 8.219395 43 H 5.569718 6.886441 8.045547 7.016720 9.154288 44 H 4.937887 6.523710 7.529718 6.992488 8.782388 45 H 5.408390 6.824999 8.086584 6.897056 9.226025 46 H 3.937006 5.535745 6.688330 5.886177 7.922191 6 7 8 9 10 6 C 0.000000 7 C 1.387392 0.000000 8 O 4.414172 5.297987 0.000000 9 Si 5.099899 6.117879 1.810120 0.000000 10 H 4.434499 5.242817 2.325283 1.538508 0.000000 11 C 5.188575 5.479308 2.739102 4.421259 4.415812 12 C 5.266355 5.524062 2.826557 3.511112 2.807226 13 C 4.802193 6.029314 3.178252 1.911641 2.485601 14 C 5.702068 7.023913 4.080359 2.929363 3.840909 15 C 4.245616 5.397785 3.946809 2.868015 2.657200 16 C 6.080379 7.421241 5.322617 4.225020 4.896676 17 C 4.732358 5.895167 5.222322 4.186346 4.034341 18 C 5.651416 6.914528 5.805586 4.730394 4.978613 19 H 6.376136 7.695878 4.085985 3.045539 4.283513 20 H 3.846509 4.812550 3.852064 2.946855 2.153397 21 H 6.970866 8.333342 6.121355 5.075732 5.895547 22 H 4.752072 5.760283 5.962353 5.015353 4.581566 23 H 6.294071 7.515742 6.856622 5.813495 6.013865 24 H 5.867633 6.301462 2.779553 2.980360 2.490608 25 H 5.029526 5.133983 3.503491 3.933504 2.823720 26 C 6.443519 6.656583 3.492207 4.830018 4.787911 27 C 6.262398 6.326803 3.807014 4.799869 4.314223 28 H 2.143135 1.082465 6.346612 7.095187 6.200154 29 H 3.866077 3.383623 4.369746 5.568462 4.644796 30 H 2.149642 3.388518 2.574168 3.165419 3.000638 31 H 7.211756 7.301841 4.504498 5.899269 5.869651 32 H 6.954737 7.343869 3.343916 4.471383 4.710459 33 H 6.146032 5.973481 4.475168 5.577418 4.906942 34 H 5.000589 5.042037 3.567875 5.264987 5.053853 35 H 5.474517 5.925811 2.786366 4.539736 4.861652 36 H 3.390310 2.148954 6.109859 7.129370 6.079855 37 H 1.082174 2.146642 4.996812 5.474616 4.947481 38 H 7.245096 7.303394 4.568807 5.300035 4.833753 39 O 6.525426 7.377436 2.912833 1.698681 2.267076 40 O 6.227474 7.350821 2.473486 1.727723 3.263311 41 C 7.651715 8.567447 3.630049 2.621387 3.609659 42 C 7.319434 8.330278 3.112985 2.585767 3.960044 43 H 8.269461 9.251772 4.493611 3.177034 4.161642 44 H 8.330006 9.134706 4.195348 3.487678 4.256314 45 H 8.209121 9.277754 4.093285 3.538382 4.974546 46 H 7.262267 8.168586 2.875761 2.994785 4.203337 11 12 13 14 15 11 C 0.000000 12 C 2.711502 0.000000 13 C 5.870293 5.096227 0.000000 14 C 6.783502 6.330248 1.401001 0.000000 15 C 6.414768 5.370263 1.397257 2.386239 0.000000 16 C 7.975977 7.512585 2.434682 1.388912 2.763129 17 C 7.663895 6.721395 2.437895 2.771043 1.390437 18 C 8.370093 7.685240 2.819996 2.408320 2.403501 19 H 6.727514 6.502825 2.141153 1.081840 3.367185 20 H 6.053288 4.719077 2.143587 3.372903 1.085401 21 H 8.749847 8.449457 3.412031 2.146640 3.846783 22 H 8.234202 7.159268 3.414233 3.854518 2.149573 23 H 9.380247 8.718678 3.903272 3.391039 3.387844 24 H 3.342665 1.093334 4.713259 5.893622 5.140239 25 H 3.543236 1.088404 5.260448 6.595277 5.253068 26 C 1.535367 2.470849 6.552374 7.514464 7.152388 27 C 2.455416 1.537801 6.491044 7.642935 6.857812 28 H 6.516819 6.564800 6.833902 7.761490 6.077852 29 H 3.228622 3.132633 6.510653 7.728031 6.348402 30 H 4.249470 4.351156 2.983505 3.857373 2.973277 31 H 2.178257 3.441822 7.611607 8.536754 8.215495 32 H 2.164148 2.777125 6.292520 7.146269 7.065302 33 H 2.758635 2.170617 7.127735 8.329450 7.336520 34 H 1.092444 3.232815 6.558404 7.512580 6.935882 35 H 1.088844 3.610953 5.892049 6.609039 6.596427 36 H 5.406774 5.380126 7.506961 8.655892 6.963446 37 H 6.076460 6.172979 4.796603 5.501116 4.139181 38 H 3.428524 2.175893 7.071674 8.216567 7.468318 39 O 4.923830 3.444239 3.280064 4.152904 4.111252 40 O 4.906843 4.705583 2.641397 2.833638 3.983040 41 C 5.481504 4.451183 4.052704 4.533913 5.129625 42 C 5.001254 4.760616 3.903796 4.121498 5.189146 43 H 6.537696 5.396057 4.176792 4.449641 5.235121 44 H 5.553400 4.465490 5.075120 5.619760 6.084058 45 H 5.899857 5.835960 4.550414 4.452499 5.901793 46 H 4.202834 4.351425 4.548163 4.897181 5.769069 16 17 18 19 20 16 C 0.000000 17 C 2.399423 0.000000 18 C 1.389769 1.387791 0.000000 19 H 2.143673 3.852880 3.387216 0.000000 20 H 3.848482 2.140503 3.381955 4.267374 0.000000 21 H 1.083666 3.382104 2.145951 2.469086 4.932139 22 H 3.383618 1.083496 2.146190 4.936357 2.463408 23 H 2.149754 2.148095 1.083282 4.282762 4.277873 24 H 7.132173 6.523028 7.405934 5.990649 4.592008 25 H 7.661550 6.537732 7.640986 6.928272 4.430195 26 C 8.797612 8.490174 9.235790 7.388180 6.721543 27 C 8.876032 8.207808 9.129466 7.689939 6.233785 28 H 8.005686 6.375262 7.369567 8.490507 5.520336 29 H 8.629359 7.412537 8.493395 8.111773 5.581204 30 H 4.556408 3.833114 4.550354 4.374831 2.896254 31 H 9.819137 9.540783 10.275914 8.367230 7.777382 32 H 8.487389 8.420794 9.058317 6.894513 6.750111 33 H 9.494644 8.633284 9.633796 8.460984 6.622675 34 H 8.619991 8.119806 8.895596 7.546265 6.491238 35 H 7.799075 7.788854 8.330905 6.422897 6.406463 36 H 9.238764 7.665866 8.792878 9.243621 6.184065 37 H 5.642338 4.315369 5.102282 6.244324 3.943883 38 H 9.479729 8.837748 9.759870 8.221632 6.833258 39 O 5.429972 5.402415 5.959711 4.095758 4.025690 40 O 4.210244 5.063219 5.156694 2.310303 4.404071 41 C 5.840923 6.321173 6.624973 4.143682 5.245327 42 C 5.477389 6.327531 6.450026 3.489050 5.477571 43 H 5.633248 6.280212 6.451576 4.038999 5.473285 44 H 6.931830 7.319331 7.689567 5.214367 6.079723 45 H 5.714876 6.913154 6.835364 3.617769 6.322673 46 H 6.271999 6.980377 7.196786 4.302820 5.933753 21 22 23 24 25 21 H 0.000000 22 H 4.280032 0.000000 23 H 2.474774 2.476230 0.000000 24 H 8.036030 7.049145 8.462579 0.000000 25 H 8.662361 6.820973 8.626937 1.762425 0.000000 26 C 9.581521 9.069876 10.287022 2.918250 3.422075 27 C 9.765126 8.656389 10.169763 2.192438 2.222431 28 H 8.885333 6.092369 7.843049 7.344094 6.109905 29 H 9.592935 7.560589 9.371853 4.197634 2.877669 30 H 5.441204 4.332019 5.430765 4.642519 4.461245 31 H 10.576788 10.108720 11.320542 3.927611 4.296336 32 H 9.209628 9.096466 10.129334 2.805270 3.839652 33 H 10.417350 8.978095 10.639488 3.066324 2.445438 34 H 9.419067 8.586734 9.862598 4.079148 3.830379 35 H 8.470329 8.450608 9.326614 4.051413 4.497359 36 H 10.198162 7.519648 9.468166 6.362773 4.875097 37 H 6.465518 4.269767 5.609139 6.669941 5.949952 38 H 10.360681 9.289744 10.810864 2.430464 2.720674 39 O 6.207960 6.161740 7.017594 2.491790 3.914712 40 O 4.752209 6.054998 6.192796 4.104136 5.369610 41 C 6.425170 7.187346 7.658463 3.466549 5.100795 42 C 5.942885 7.292378 7.479885 3.998617 5.564990 43 H 6.126584 7.158498 7.423842 4.385282 5.934193 44 H 7.514829 8.140672 8.726852 3.442154 5.172917 45 H 5.992652 7.928635 7.805750 5.061306 6.654014 46 H 6.769057 7.906860 8.244286 3.717585 5.291202 26 27 28 29 30 26 C 0.000000 27 C 1.531552 0.000000 28 H 7.699923 7.345628 0.000000 29 H 3.891517 3.319808 4.274450 0.000000 30 H 5.444147 5.497974 4.281848 4.297610 0.000000 31 H 1.088891 2.188275 8.304621 4.372812 6.358550 32 H 1.093018 2.162058 8.412374 4.809100 5.650674 33 H 2.155596 1.092759 6.927182 2.695161 5.757318 34 H 2.176698 2.817885 6.015528 2.645769 4.517525 35 H 2.223785 3.431888 6.939434 4.132309 4.329962 36 H 6.303053 5.765245 2.472404 2.460719 4.950774 37 H 7.367665 7.243835 2.471646 4.948238 2.471769 38 H 2.186744 1.089028 8.307923 4.261587 6.419974 39 O 4.789840 4.572853 8.379123 6.209049 4.750127 40 O 5.294854 5.690363 8.322333 6.802285 4.101670 41 C 5.209679 5.287339 9.585745 7.301545 5.718942 42 C 5.009191 5.486328 9.350660 7.255318 5.249215 43 H 6.300935 6.314496 10.231687 8.219540 6.317578 44 H 4.982622 5.038930 10.178118 7.483520 6.482991 45 H 5.895049 6.481986 10.280218 8.300550 6.092252 46 H 4.126437 4.815464 9.219372 6.773854 5.278697 31 32 33 34 35 31 H 0.000000 32 H 1.762406 0.000000 33 H 2.467877 3.056041 0.000000 34 H 2.456298 3.065367 2.680849 0.000000 35 H 2.680677 2.476552 3.816838 1.770311 0.000000 36 H 6.726358 7.205637 5.079142 4.690165 6.100765 37 H 8.161051 7.798585 7.188441 5.952265 6.243018 38 H 2.604672 2.477586 1.760046 3.840925 4.311915 39 O 5.819240 4.222614 5.511082 5.861732 5.176527 40 O 6.255394 4.675945 6.576271 5.874915 4.658607 41 C 6.132178 4.393837 6.323140 6.520749 5.527500 42 C 5.881049 4.166690 6.490975 6.065922 4.759734 43 H 7.225089 5.486140 7.336296 7.566557 6.559564 44 H 5.801620 4.083540 6.115036 6.596579 5.664377 45 H 6.684002 4.983745 7.499810 6.968220 5.528166 46 H 4.916224 3.228649 5.818598 5.288177 3.903512 36 37 38 39 40 36 H 0.000000 37 H 4.285006 0.000000 38 H 6.661274 8.213402 0.000000 39 O 8.056786 7.004650 4.719543 0.000000 40 O 8.445527 6.485645 6.136848 2.418701 0.000000 41 C 9.262980 8.085870 5.312955 1.412671 2.321103 42 C 9.170814 7.695344 5.727055 2.340961 1.397261 43 H 10.070635 8.600995 6.297426 2.059630 2.769029 44 H 9.607048 8.860221 4.863703 2.059555 3.264730 45 H 10.193351 8.506319 6.674283 3.282285 2.055359 46 H 8.825191 7.749090 5.079882 2.792987 2.064344 41 42 43 44 45 41 C 0.000000 42 C 1.525933 0.000000 43 H 1.095749 2.167647 0.000000 44 H 1.092919 2.191989 1.776515 0.000000 45 H 2.187036 1.093198 2.414430 2.716490 0.000000 46 H 2.166565 1.100824 3.053643 2.411372 1.775114 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2788158 0.2075356 0.1314695 Leave Link 202 at Wed Mar 14 21:07:15 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. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2355.4213298973 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0036919100 Hartrees. Nuclear repulsion after empirical dispersion term = 2355.4176379873 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 46. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 46 GePol: Total number of spheres = 46 GePol: Number of exposed spheres = 46 (100.00%) GePol: Number of points = 3685 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.51D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 396.688 Ang**2 GePol: Cavity volume = 503.861 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083705180 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2355.4092674694 Hartrees. Leave Link 301 at Wed Mar 14 21:07:15 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= 61075 NPrTT= 188181 LenC2= 52628 LenP2D= 112558. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.63D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 964 964 964 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 21:07:19 2018, MaxMem= 3087007744 cpu: 40.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 21:07:19 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0r_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000003 0.000074 0.000083 Rot= 1.000000 0.000034 -0.000041 0.000060 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= -1555.75292621069 Leave Link 401 at Wed Mar 14 21:07:29 2018, MaxMem= 3087007744 cpu: 118.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed 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= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 7.52D-15 for 2436 1955. Iteration 1 A^-1*A deviation from unit magnitude is 1.49D-14 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-06 for 2062 1414. Iteration 2 A*A^-1 deviation from unit magnitude is 1.69D-14 for 2293. Iteration 2 A*A^-1 deviation from orthogonality is 1.26D-14 for 2235 620. Iteration 2 A^-1*A deviation from unit magnitude is 2.66D-15 for 1819. Iteration 2 A^-1*A deviation from orthogonality is 8.28D-16 for 2080 127. E= -1556.37600475484 DIIS: error= 2.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37600475484 IErMin= 1 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 5.46D-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= 0.694 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=8.10D-04 OVMax= 1.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 E= -1556.37607608178 Delta-E= -0.000071326934 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37607608178 IErMin= 2 ErrMin= 6.61D-05 ErrMax= 6.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 5.46D-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= 0.273 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=1.13D-04 DE=-7.13D-05 OVMax= 4.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.13D+00 E= -1556.37607999734 Delta-E= -0.000003915564 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37607999734 IErMin= 3 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-01 0.135D+00 0.891D+00 Coeff: -0.261D-01 0.135D+00 0.891D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=9.05D-07 MaxDP=7.63D-05 DE=-3.92D-06 OVMax= 9.86D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.70D-07 CP: 1.00D+00 1.14D+00 1.08D+00 E= -1556.37608014799 Delta-E= -0.000000150647 Rises=F Damp=F DIIS: error= 7.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37608014799 IErMin= 4 ErrMin= 7.26D-06 ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-02-0.115D+00 0.516D+00 0.595D+00 Coeff: 0.358D-02-0.115D+00 0.516D+00 0.595D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=5.44D-05 DE=-1.51D-07 OVMax= 4.54D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 1.15D+00 1.21D+00 6.55D-01 E= -1556.37608025340 Delta-E= -0.000000105406 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37608025340 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.422D-01 0.959D-01 0.170D+00 0.774D+00 Coeff: 0.262D-02-0.422D-01 0.959D-01 0.170D+00 0.774D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=5.14D-06 DE=-1.05D-07 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.57D-08 CP: 1.00D+00 1.15D+00 1.23D+00 6.88D-01 1.02D+00 E= -1556.37608025586 Delta-E= -0.000000002467 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37608025586 IErMin= 6 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-03-0.338D-02-0.187D-01-0.101D-02 0.273D+00 0.749D+00 Coeff: 0.580D-03-0.338D-02-0.187D-01-0.101D-02 0.273D+00 0.749D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=2.76D-06 DE=-2.47D-09 OVMax= 4.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.15D+00 1.23D+00 6.98D-01 1.09D+00 CP: 9.53D-01 E= -1556.37608025648 Delta-E= -0.000000000617 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37608025648 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.464D-02-0.225D-01-0.248D-01 0.157D-01 0.334D+00 Coeff-Com: 0.693D+00 Coeff: -0.110D-03 0.464D-02-0.225D-01-0.248D-01 0.157D-01 0.334D+00 Coeff: 0.693D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.28D-06 DE=-6.17D-10 OVMax= 1.93D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 1.00D+00 1.15D+00 1.23D+00 6.95D-01 1.12D+00 CP: 1.04D+00 8.79D-01 E= -1556.37608025624 Delta-E= 0.000000000236 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37608025648 IErMin= 8 ErrMin= 3.45D-08 ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 5.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-04 0.233D-02-0.925D-02-0.111D-01-0.730D-02 0.108D+00 Coeff-Com: 0.313D+00 0.604D+00 Coeff: -0.825D-04 0.233D-02-0.925D-02-0.111D-01-0.730D-02 0.108D+00 Coeff: 0.313D+00 0.604D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=2.25D-07 DE= 2.36D-10 OVMax= 4.87D-07 Error on total polarization charges = 0.01671 SCF Done: E(RM062X) = -1556.37608026 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 KE= 1.550702514334D+03 PE=-8.368999689453D+03 EE= 2.906511827394D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.25 (included in total energy above) Leave Link 502 at Wed Mar 14 21:27:36 2018, MaxMem= 3087007744 cpu: 14413.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 21:27:36 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: 1 863 NBasis= 863 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 863 NOA= 92 NOB= 92 NVA= 771 NVB= 771 **** Warning!!: The largest alpha MO coefficient is 0.57455993D+02 Leave Link 801 at Wed Mar 14 21:27:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 21:27:37 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 Wed Mar 14 21:27:37 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 21:27:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 14 21:27:37 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= 61075 NPrTT= 188181 LenC2= 52628 LenP2D= 112558. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 294 Leave Link 701 at Wed Mar 14 21:28:04 2018, MaxMem= 3087007744 cpu: 315.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 21:28:04 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 Mar 14 21:34:01 2018, MaxMem= 3087007744 cpu: 4284.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.05164384D+00 1.48535894D+00 7.29296227D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004173 -0.000047020 0.000048812 2 6 -0.000031851 -0.000021256 -0.000022078 3 6 -0.000065493 0.000005174 -0.000039630 4 6 -0.000060733 -0.000031389 -0.000030157 5 6 -0.000089953 -0.000017184 -0.000081521 6 6 -0.000086025 -0.000053207 -0.000074232 7 6 -0.000120557 -0.000025834 -0.000094841 8 8 0.000014894 -0.000056988 -0.000001419 9 14 0.000040590 -0.000037228 -0.000048472 10 1 0.000002338 -0.000001935 0.000001638 11 6 -0.000017648 0.000027512 0.000049739 12 6 0.000041351 -0.000032524 0.000051023 13 6 0.000027185 0.000018433 0.000022724 14 6 0.000058706 0.000071762 0.000060171 15 6 0.000039048 0.000025589 0.000010148 16 6 0.000092312 0.000098440 0.000120161 17 6 0.000066123 0.000049623 0.000062734 18 6 0.000099662 0.000108358 0.000103415 19 1 0.000004090 0.000005506 0.000005407 20 1 -0.000004629 -0.000001987 0.000001259 21 1 0.000019496 0.000013891 0.000008009 22 1 0.000005758 0.000004437 0.000004289 23 1 0.000019124 0.000007399 0.000011653 24 1 0.000005224 -0.000001788 0.000004735 25 1 0.000005586 -0.000004366 0.000005116 26 6 0.000006948 0.000017654 0.000096702 27 6 0.000029096 -0.000024533 0.000086447 28 1 -0.000012371 -0.000011087 -0.000010591 29 1 -0.000001393 0.000000278 -0.000004377 30 1 -0.000001535 -0.000000709 -0.000002393 31 1 -0.000005689 0.000004501 0.000006674 32 1 0.000000696 0.000001771 0.000009435 33 1 0.000002556 -0.000000267 0.000006590 34 1 -0.000004055 0.000001545 0.000000960 35 1 -0.000001586 0.000004571 0.000002237 36 1 -0.000010752 -0.000003341 -0.000007771 37 1 -0.000012204 -0.000004746 -0.000006358 38 1 0.000001104 0.000000813 0.000012983 39 8 0.000004720 0.000003850 -0.000066582 40 8 -0.000000978 -0.000050896 -0.000075789 41 6 -0.000022327 0.000001986 -0.000094967 42 6 -0.000025729 -0.000044019 -0.000093679 43 1 0.000001564 0.000004961 -0.000007021 44 1 -0.000002646 0.000000707 -0.000009773 45 1 -0.000001487 0.000000438 -0.000012012 46 1 -0.000004351 -0.000006898 -0.000009400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120557 RMS 0.000041551 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 21:34:01 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 94 Step number 1 out of a maximum of 500 Point Number: 94 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761478 -0.084149 0.382360 2 6 1.597135 1.696267 0.357463 3 6 2.697685 2.489959 0.034591 4 6 0.374237 2.281711 0.668479 5 6 2.572256 3.868982 0.028251 6 6 0.255426 3.664942 0.659087 7 6 1.351039 4.454936 0.342233 8 8 0.427372 -0.744546 0.767544 9 14 -0.881367 -1.192538 -0.399949 10 1 -0.223909 -0.230664 -1.404713 11 6 3.056029 -0.615855 1.526673 12 6 2.523121 -0.738973 -1.129093 13 6 -2.480706 -0.145940 -0.366492 14 6 -3.625217 -0.502074 0.358813 15 6 -2.549290 1.024651 -1.126322 16 6 -4.778419 0.271140 0.322155 17 6 -3.696261 1.809549 -1.167630 18 6 -4.817412 1.430887 -0.442648 19 1 -3.600613 -1.404423 0.955084 20 1 -1.680812 1.326760 -1.703013 21 1 -5.650938 -0.030273 0.889774 22 1 -3.717279 2.711307 -1.767926 23 1 -5.716982 2.033609 -0.474238 24 1 1.880964 -1.561061 -1.456482 25 1 2.541721 0.004586 -1.923698 26 6 3.777683 -1.729820 0.754890 27 6 3.909521 -1.238705 -0.689783 28 1 1.255016 5.533121 0.336975 29 1 3.651282 2.036799 -0.214907 30 1 -0.479122 1.660458 0.910963 31 1 4.744967 -1.952721 1.202507 32 1 3.179323 -2.644106 0.782003 33 1 4.632536 -0.420254 -0.728639 34 1 3.728753 0.224821 1.711444 35 1 2.621288 -0.925587 2.475698 36 1 3.424319 4.487018 -0.222112 37 1 -0.695569 4.122698 0.898187 38 1 4.265061 -2.022870 -1.356611 39 8 -0.431264 -2.488236 -1.401992 40 8 -1.484894 -2.313422 0.768127 41 6 -0.731123 -3.765528 -0.878304 42 6 -0.881229 -3.565625 0.627012 43 1 -1.668323 -4.132490 -1.311503 44 1 0.066838 -4.468218 -1.131200 45 1 -1.495660 -4.343794 1.087457 46 1 0.107385 -3.581742 1.110949 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 25.12951 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001483 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1556.365898 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01018 -25.12951 2 -0.01014 -24.86038 3 -0.01010 -24.59126 4 -0.01006 -24.32214 5 -0.01001 -24.05302 6 -0.00997 -23.78390 7 -0.00992 -23.51478 8 -0.00987 -23.24565 9 -0.00982 -22.97653 10 -0.00977 -22.70740 11 -0.00972 -22.43828 12 -0.00966 -22.16916 13 -0.00961 -21.90003 14 -0.00955 -21.63090 15 -0.00949 -21.36904 16 -0.00943 -21.11016 17 -0.00938 -20.84770 18 -0.00932 -20.58981 19 -0.00927 -20.32909 20 -0.00921 -20.06929 21 -0.00915 -19.80558 22 -0.00909 -19.54502 23 -0.00903 -19.28427 24 -0.00897 -19.02244 25 -0.00891 -18.75600 26 -0.00885 -18.48768 27 -0.00878 -18.21874 28 -0.00872 -17.94966 29 -0.00866 -17.68055 30 -0.00859 -17.41143 31 -0.00852 -17.14230 32 -0.00846 -16.87318 33 -0.00839 -16.60406 34 -0.00832 -16.33494 35 -0.00825 -16.06582 36 -0.00818 -15.79670 37 -0.00811 -15.52758 38 -0.00804 -15.25846 39 -0.00797 -14.98934 40 -0.00790 -14.72021 41 -0.00782 -14.45109 42 -0.00774 -14.18197 43 -0.00767 -13.91285 44 -0.00759 -13.64373 45 -0.00751 -13.37461 46 -0.00743 -13.10549 47 -0.00734 -12.83637 48 -0.00726 -12.56725 49 -0.00717 -12.29813 50 -0.00708 -12.02901 51 -0.00699 -11.75989 52 -0.00689 -11.49077 53 -0.00680 -11.22165 54 -0.00670 -10.95252 55 -0.00659 -10.68465 56 -0.00649 -10.41774 57 -0.00638 -10.15090 58 -0.00627 -9.88682 59 -0.00616 -9.62327 60 -0.00605 -9.36134 61 -0.00594 -9.09634 62 -0.00582 -8.82920 63 -0.00570 -8.56088 64 -0.00557 -8.29220 65 -0.00544 -8.02342 66 -0.00530 -7.75463 67 -0.00517 -7.48586 68 -0.00502 -7.21760 69 -0.00487 -6.95270 70 -0.00469 -6.70375 71 -0.00459 -6.44070 72 -0.00446 -6.17627 73 -0.00430 -5.91446 74 -0.00415 -5.64923 75 -0.00398 -5.38145 76 -0.00380 -5.11255 77 -0.00361 -4.84356 78 -0.00341 -4.57448 79 -0.00319 -4.30539 80 -0.00298 -4.03630 81 -0.00275 -3.76721 82 -0.00252 -3.49812 83 -0.00228 -3.22903 84 -0.00203 -2.95994 85 -0.00177 -2.69085 86 -0.00152 -2.42175 87 -0.00126 -2.15265 88 -0.00101 -1.88355 89 -0.00078 -1.61445 90 -0.00057 -1.34535 91 -0.00038 -1.07627 92 -0.00022 -0.80721 93 -0.00010 -0.53820 94 -0.00003 -0.26919 95 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 94 Total number of gradient calculations: 95 Total number of Hessian calculations: 3 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Mar 14 21:34:02 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 1.761478 -0.084149 0.382360 2 6 0 1.597135 1.696267 0.357463 3 6 0 2.697685 2.489959 0.034591 4 6 0 0.374237 2.281711 0.668479 5 6 0 2.572256 3.868982 0.028251 6 6 0 0.255426 3.664942 0.659087 7 6 0 1.351039 4.454936 0.342233 8 8 0 0.427372 -0.744546 0.767544 9 14 0 -0.881367 -1.192538 -0.399949 10 1 0 -0.223909 -0.230664 -1.404713 11 6 0 3.056029 -0.615855 1.526673 12 6 0 2.523121 -0.738973 -1.129093 13 6 0 -2.480706 -0.145940 -0.366492 14 6 0 -3.625217 -0.502074 0.358813 15 6 0 -2.549290 1.024651 -1.126322 16 6 0 -4.778419 0.271140 0.322155 17 6 0 -3.696261 1.809549 -1.167630 18 6 0 -4.817412 1.430887 -0.442648 19 1 0 -3.600613 -1.404423 0.955084 20 1 0 -1.680812 1.326760 -1.703013 21 1 0 -5.650938 -0.030273 0.889774 22 1 0 -3.717279 2.711307 -1.767926 23 1 0 -5.716982 2.033609 -0.474238 24 1 0 1.880964 -1.561061 -1.456482 25 1 0 2.541721 0.004586 -1.923698 26 6 0 3.777683 -1.729820 0.754890 27 6 0 3.909521 -1.238705 -0.689783 28 1 0 1.255016 5.533121 0.336975 29 1 0 3.651282 2.036799 -0.214907 30 1 0 -0.479122 1.660458 0.910963 31 1 0 4.744967 -1.952721 1.202507 32 1 0 3.179323 -2.644106 0.782003 33 1 0 4.632536 -0.420254 -0.728639 34 1 0 3.728753 0.224821 1.711444 35 1 0 2.621288 -0.925587 2.475698 36 1 0 3.424319 4.487018 -0.222112 37 1 0 -0.695569 4.122698 0.898187 38 1 0 4.265061 -2.022870 -1.356611 39 8 0 -0.431264 -2.488236 -1.401992 40 8 0 -1.484894 -2.313422 0.768127 41 6 0 -0.731123 -3.765528 -0.878304 42 6 0 -0.881229 -3.565625 0.627012 43 1 0 -1.668323 -4.132490 -1.311503 44 1 0 0.066838 -4.468218 -1.131200 45 1 0 -1.495660 -4.343794 1.087457 46 1 0 0.107385 -3.581742 1.110949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788158 0.000000 3 C 2.761062 1.394777 0.000000 4 C 2.757462 1.391028 2.417352 0.000000 5 C 4.050926 2.404149 1.384729 2.785787 0.000000 6 C 4.049748 2.401426 2.781225 1.388356 2.409832 7 C 4.557781 2.769667 2.401923 2.404888 1.390431 8 O 1.537637 2.737531 4.019149 3.028344 5.141178 9 Si 2.970717 3.880959 5.153564 3.845581 6.142463 10 H 2.675230 3.183477 4.243712 3.311787 5.165174 11 C 1.807769 2.973437 3.464217 4.040347 4.753216 12 C 1.814768 2.999614 3.436660 4.119891 4.751326 13 C 4.308215 4.532839 5.824480 3.887847 6.465899 14 C 5.402934 5.666186 7.002604 4.882723 7.591052 15 C 4.699816 4.454832 5.570062 3.653562 5.971054 16 C 6.549817 6.532987 7.803716 5.541859 8.189217 17 C 5.981260 5.509881 6.541470 4.490343 6.705647 18 C 6.801306 6.469700 7.604345 5.376962 7.795720 19 H 5.551860 6.081777 7.462042 5.428550 8.171421 20 H 4.264833 3.889349 4.852168 3.280111 5.248691 21 H 7.429958 7.469864 8.762558 6.457320 9.141518 22 H 6.515756 5.812966 6.667070 4.781330 6.642644 23 H 7.819592 7.368979 8.442380 6.202443 8.504856 24 H 2.361543 3.739136 4.393301 4.642476 5.671656 25 H 2.436095 2.992945 3.168012 4.074637 4.329502 26 C 2.629086 4.080540 4.414948 5.261492 5.773009 27 C 2.663941 3.880452 3.987004 5.170730 5.328444 28 H 5.640238 3.852131 3.381355 3.384868 2.144712 29 H 2.902845 2.159418 1.084873 3.402848 2.140167 30 H 2.888488 2.149067 3.398265 1.083040 3.868807 31 H 3.614610 4.892653 5.029194 6.108918 6.323904 32 H 2.953536 4.639222 5.210491 5.669663 6.584602 33 H 3.096815 3.856545 3.577081 5.233132 4.818213 34 H 2.394180 2.922706 3.000964 4.070793 4.177383 35 H 2.414406 3.522773 4.198904 4.313009 5.383334 36 H 4.901633 3.385676 2.140593 3.867756 1.081971 37 H 4.899053 3.381782 3.863393 2.141607 3.391142 38 H 3.612559 4.887520 4.975714 6.145642 6.284691 39 O 3.711018 4.971936 6.052810 5.261946 7.175022 40 O 3.956943 5.073968 6.411279 4.957978 7.431688 41 C 4.621134 6.064578 7.191746 6.339042 8.367789 42 C 4.377719 5.822581 7.059015 5.980741 8.219395 43 H 5.569718 6.886441 8.045547 7.016720 9.154288 44 H 4.937887 6.523710 7.529718 6.992488 8.782388 45 H 5.408390 6.824999 8.086584 6.897056 9.226025 46 H 3.937006 5.535745 6.688330 5.886177 7.922191 6 7 8 9 10 6 C 0.000000 7 C 1.387392 0.000000 8 O 4.414172 5.297987 0.000000 9 Si 5.099899 6.117879 1.810120 0.000000 10 H 4.434499 5.242817 2.325283 1.538508 0.000000 11 C 5.188575 5.479308 2.739102 4.421259 4.415812 12 C 5.266355 5.524062 2.826557 3.511112 2.807226 13 C 4.802193 6.029314 3.178252 1.911641 2.485601 14 C 5.702068 7.023913 4.080359 2.929363 3.840909 15 C 4.245616 5.397785 3.946809 2.868015 2.657200 16 C 6.080379 7.421241 5.322617 4.225020 4.896676 17 C 4.732358 5.895167 5.222322 4.186346 4.034341 18 C 5.651416 6.914528 5.805586 4.730394 4.978613 19 H 6.376136 7.695878 4.085985 3.045539 4.283513 20 H 3.846509 4.812550 3.852064 2.946855 2.153397 21 H 6.970866 8.333342 6.121355 5.075732 5.895547 22 H 4.752072 5.760283 5.962353 5.015353 4.581566 23 H 6.294071 7.515742 6.856622 5.813495 6.013865 24 H 5.867633 6.301462 2.779553 2.980360 2.490608 25 H 5.029526 5.133983 3.503491 3.933504 2.823720 26 C 6.443519 6.656583 3.492207 4.830018 4.787911 27 C 6.262398 6.326803 3.807014 4.799869 4.314223 28 H 2.143135 1.082465 6.346612 7.095187 6.200154 29 H 3.866077 3.383623 4.369746 5.568462 4.644796 30 H 2.149642 3.388518 2.574168 3.165419 3.000638 31 H 7.211756 7.301841 4.504498 5.899269 5.869651 32 H 6.954737 7.343869 3.343916 4.471383 4.710459 33 H 6.146032 5.973481 4.475168 5.577418 4.906942 34 H 5.000589 5.042037 3.567875 5.264987 5.053853 35 H 5.474517 5.925811 2.786366 4.539736 4.861652 36 H 3.390310 2.148954 6.109859 7.129370 6.079855 37 H 1.082174 2.146642 4.996812 5.474616 4.947481 38 H 7.245096 7.303394 4.568807 5.300035 4.833753 39 O 6.525426 7.377436 2.912833 1.698681 2.267076 40 O 6.227474 7.350821 2.473486 1.727723 3.263311 41 C 7.651715 8.567447 3.630049 2.621387 3.609659 42 C 7.319434 8.330278 3.112985 2.585767 3.960044 43 H 8.269461 9.251772 4.493611 3.177034 4.161642 44 H 8.330006 9.134706 4.195348 3.487678 4.256314 45 H 8.209121 9.277754 4.093285 3.538382 4.974546 46 H 7.262267 8.168586 2.875761 2.994785 4.203337 11 12 13 14 15 11 C 0.000000 12 C 2.711502 0.000000 13 C 5.870293 5.096227 0.000000 14 C 6.783502 6.330248 1.401001 0.000000 15 C 6.414768 5.370263 1.397257 2.386239 0.000000 16 C 7.975977 7.512585 2.434682 1.388912 2.763129 17 C 7.663895 6.721395 2.437895 2.771043 1.390437 18 C 8.370093 7.685240 2.819996 2.408320 2.403501 19 H 6.727514 6.502825 2.141153 1.081840 3.367185 20 H 6.053288 4.719077 2.143587 3.372903 1.085401 21 H 8.749847 8.449457 3.412031 2.146640 3.846783 22 H 8.234202 7.159268 3.414233 3.854518 2.149573 23 H 9.380247 8.718678 3.903272 3.391039 3.387844 24 H 3.342665 1.093334 4.713259 5.893622 5.140239 25 H 3.543236 1.088404 5.260448 6.595277 5.253068 26 C 1.535367 2.470849 6.552374 7.514464 7.152388 27 C 2.455416 1.537801 6.491044 7.642935 6.857812 28 H 6.516819 6.564800 6.833902 7.761490 6.077852 29 H 3.228622 3.132633 6.510653 7.728031 6.348402 30 H 4.249470 4.351156 2.983505 3.857373 2.973277 31 H 2.178257 3.441822 7.611607 8.536754 8.215495 32 H 2.164148 2.777125 6.292520 7.146269 7.065302 33 H 2.758635 2.170617 7.127735 8.329450 7.336520 34 H 1.092444 3.232815 6.558404 7.512580 6.935882 35 H 1.088844 3.610953 5.892049 6.609039 6.596427 36 H 5.406774 5.380126 7.506961 8.655892 6.963446 37 H 6.076460 6.172979 4.796603 5.501116 4.139181 38 H 3.428524 2.175893 7.071674 8.216567 7.468318 39 O 4.923830 3.444239 3.280064 4.152904 4.111252 40 O 4.906843 4.705583 2.641397 2.833638 3.983040 41 C 5.481504 4.451183 4.052704 4.533913 5.129625 42 C 5.001254 4.760616 3.903796 4.121498 5.189146 43 H 6.537696 5.396057 4.176792 4.449641 5.235121 44 H 5.553400 4.465490 5.075120 5.619760 6.084058 45 H 5.899857 5.835960 4.550414 4.452499 5.901793 46 H 4.202834 4.351425 4.548163 4.897181 5.769069 16 17 18 19 20 16 C 0.000000 17 C 2.399423 0.000000 18 C 1.389769 1.387791 0.000000 19 H 2.143673 3.852880 3.387216 0.000000 20 H 3.848482 2.140503 3.381955 4.267374 0.000000 21 H 1.083666 3.382104 2.145951 2.469086 4.932139 22 H 3.383618 1.083496 2.146190 4.936357 2.463408 23 H 2.149754 2.148095 1.083282 4.282762 4.277873 24 H 7.132173 6.523028 7.405934 5.990649 4.592008 25 H 7.661550 6.537732 7.640986 6.928272 4.430195 26 C 8.797612 8.490174 9.235790 7.388180 6.721543 27 C 8.876032 8.207808 9.129466 7.689939 6.233785 28 H 8.005686 6.375262 7.369567 8.490507 5.520336 29 H 8.629359 7.412537 8.493395 8.111773 5.581204 30 H 4.556408 3.833114 4.550354 4.374831 2.896254 31 H 9.819137 9.540783 10.275914 8.367230 7.777382 32 H 8.487389 8.420794 9.058317 6.894513 6.750111 33 H 9.494644 8.633284 9.633796 8.460984 6.622675 34 H 8.619991 8.119806 8.895596 7.546265 6.491238 35 H 7.799075 7.788854 8.330905 6.422897 6.406463 36 H 9.238764 7.665866 8.792878 9.243621 6.184065 37 H 5.642338 4.315369 5.102282 6.244324 3.943883 38 H 9.479729 8.837748 9.759870 8.221632 6.833258 39 O 5.429972 5.402415 5.959711 4.095758 4.025690 40 O 4.210244 5.063219 5.156694 2.310303 4.404071 41 C 5.840923 6.321173 6.624973 4.143682 5.245327 42 C 5.477389 6.327531 6.450026 3.489050 5.477571 43 H 5.633248 6.280212 6.451576 4.038999 5.473285 44 H 6.931830 7.319331 7.689567 5.214367 6.079723 45 H 5.714876 6.913154 6.835364 3.617769 6.322673 46 H 6.271999 6.980377 7.196786 4.302820 5.933753 21 22 23 24 25 21 H 0.000000 22 H 4.280032 0.000000 23 H 2.474774 2.476230 0.000000 24 H 8.036030 7.049145 8.462579 0.000000 25 H 8.662361 6.820973 8.626937 1.762425 0.000000 26 C 9.581521 9.069876 10.287022 2.918250 3.422075 27 C 9.765126 8.656389 10.169763 2.192438 2.222431 28 H 8.885333 6.092369 7.843049 7.344094 6.109905 29 H 9.592935 7.560589 9.371853 4.197634 2.877669 30 H 5.441204 4.332019 5.430765 4.642519 4.461245 31 H 10.576788 10.108720 11.320542 3.927611 4.296336 32 H 9.209628 9.096466 10.129334 2.805270 3.839652 33 H 10.417350 8.978095 10.639488 3.066324 2.445438 34 H 9.419067 8.586734 9.862598 4.079148 3.830379 35 H 8.470329 8.450608 9.326614 4.051413 4.497359 36 H 10.198162 7.519648 9.468166 6.362773 4.875097 37 H 6.465518 4.269767 5.609139 6.669941 5.949952 38 H 10.360681 9.289744 10.810864 2.430464 2.720674 39 O 6.207960 6.161740 7.017594 2.491790 3.914712 40 O 4.752209 6.054998 6.192796 4.104136 5.369610 41 C 6.425170 7.187346 7.658463 3.466549 5.100795 42 C 5.942885 7.292378 7.479885 3.998617 5.564990 43 H 6.126584 7.158498 7.423842 4.385282 5.934193 44 H 7.514829 8.140672 8.726852 3.442154 5.172917 45 H 5.992652 7.928635 7.805750 5.061306 6.654014 46 H 6.769057 7.906860 8.244286 3.717585 5.291202 26 27 28 29 30 26 C 0.000000 27 C 1.531552 0.000000 28 H 7.699923 7.345628 0.000000 29 H 3.891517 3.319808 4.274450 0.000000 30 H 5.444147 5.497974 4.281848 4.297610 0.000000 31 H 1.088891 2.188275 8.304621 4.372812 6.358550 32 H 1.093018 2.162058 8.412374 4.809100 5.650674 33 H 2.155596 1.092759 6.927182 2.695161 5.757318 34 H 2.176698 2.817885 6.015528 2.645769 4.517525 35 H 2.223785 3.431888 6.939434 4.132309 4.329962 36 H 6.303053 5.765245 2.472404 2.460719 4.950774 37 H 7.367665 7.243835 2.471646 4.948238 2.471769 38 H 2.186744 1.089028 8.307923 4.261587 6.419974 39 O 4.789840 4.572853 8.379123 6.209049 4.750127 40 O 5.294854 5.690363 8.322333 6.802285 4.101670 41 C 5.209679 5.287339 9.585745 7.301545 5.718942 42 C 5.009191 5.486328 9.350660 7.255318 5.249215 43 H 6.300935 6.314496 10.231687 8.219540 6.317578 44 H 4.982622 5.038930 10.178118 7.483520 6.482991 45 H 5.895049 6.481986 10.280218 8.300550 6.092252 46 H 4.126437 4.815464 9.219372 6.773854 5.278697 31 32 33 34 35 31 H 0.000000 32 H 1.762406 0.000000 33 H 2.467877 3.056041 0.000000 34 H 2.456298 3.065367 2.680849 0.000000 35 H 2.680677 2.476552 3.816838 1.770311 0.000000 36 H 6.726358 7.205637 5.079142 4.690165 6.100765 37 H 8.161051 7.798585 7.188441 5.952265 6.243018 38 H 2.604672 2.477586 1.760046 3.840925 4.311915 39 O 5.819240 4.222614 5.511082 5.861732 5.176527 40 O 6.255394 4.675945 6.576271 5.874915 4.658607 41 C 6.132178 4.393837 6.323140 6.520749 5.527500 42 C 5.881049 4.166690 6.490975 6.065922 4.759734 43 H 7.225089 5.486140 7.336296 7.566557 6.559564 44 H 5.801620 4.083540 6.115036 6.596579 5.664377 45 H 6.684002 4.983745 7.499810 6.968220 5.528166 46 H 4.916224 3.228649 5.818598 5.288177 3.903512 36 37 38 39 40 36 H 0.000000 37 H 4.285006 0.000000 38 H 6.661274 8.213402 0.000000 39 O 8.056786 7.004650 4.719543 0.000000 40 O 8.445527 6.485645 6.136848 2.418701 0.000000 41 C 9.262980 8.085870 5.312955 1.412671 2.321103 42 C 9.170814 7.695344 5.727055 2.340961 1.397261 43 H 10.070635 8.600995 6.297426 2.059630 2.769029 44 H 9.607048 8.860221 4.863703 2.059555 3.264730 45 H 10.193351 8.506319 6.674283 3.282285 2.055359 46 H 8.825191 7.749090 5.079882 2.792987 2.064344 41 42 43 44 45 41 C 0.000000 42 C 1.525933 0.000000 43 H 1.095749 2.167647 0.000000 44 H 1.092919 2.191989 1.776515 0.000000 45 H 2.187036 1.093198 2.414430 2.716490 0.000000 46 H 2.166565 1.100824 3.053643 2.411372 1.775114 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H23O3PSi Framework group C1[X(C18H23O3PSi)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2788158 0.2075356 0.1314695 Leave Link 202 at Wed Mar 14 21:34:02 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 -- -78.12312 -67.01530 -19.63417 -19.58694 -19.56695 Alpha occ. eigenvalues -- -10.56920 -10.56718 -10.56267 -10.55868 -10.55822 Alpha occ. eigenvalues -- -10.55786 -10.55733 -10.55632 -10.55528 -10.55322 Alpha occ. eigenvalues -- -10.55314 -10.55180 -10.53216 -10.52866 -10.52752 Alpha occ. eigenvalues -- -10.52548 -10.52301 -10.50561 -6.93245 -5.54202 Alpha occ. eigenvalues -- -5.04909 -5.04836 -5.04816 -3.85635 -3.85358 Alpha occ. eigenvalues -- -3.85183 -1.15536 -1.12432 -1.06495 -0.98434 Alpha occ. eigenvalues -- -0.94822 -0.94423 -0.87254 -0.86356 -0.83632 Alpha occ. eigenvalues -- -0.82786 -0.82610 -0.79975 -0.79183 -0.71303 Alpha occ. eigenvalues -- -0.70693 -0.68016 -0.67628 -0.67129 -0.66347 Alpha occ. eigenvalues -- -0.65649 -0.62231 -0.59606 -0.58155 -0.56832 Alpha occ. eigenvalues -- -0.56116 -0.55032 -0.54004 -0.53964 -0.53103 Alpha occ. eigenvalues -- -0.52173 -0.51595 -0.50750 -0.50663 -0.50580 Alpha occ. eigenvalues -- -0.49570 -0.47873 -0.47247 -0.46902 -0.46226 Alpha occ. eigenvalues -- -0.45399 -0.45215 -0.44240 -0.43868 -0.43481 Alpha occ. eigenvalues -- -0.42959 -0.42259 -0.41933 -0.40842 -0.39573 Alpha occ. eigenvalues -- -0.38778 -0.38276 -0.36975 -0.36614 -0.34738 Alpha occ. eigenvalues -- -0.34364 -0.32894 -0.32751 -0.30926 -0.29788 Alpha occ. eigenvalues -- -0.29534 -0.29059 Alpha virt. eigenvalues -- -0.01747 0.00321 0.01757 0.03394 0.04741 Alpha virt. eigenvalues -- 0.05229 0.07447 0.08049 0.08944 0.09658 Alpha virt. eigenvalues -- 0.09784 0.10222 0.10703 0.11238 0.11340 Alpha virt. eigenvalues -- 0.12097 0.12141 0.12546 0.13003 0.13314 Alpha virt. eigenvalues -- 0.13510 0.14010 0.14520 0.14741 0.15076 Alpha virt. eigenvalues -- 0.16097 0.16227 0.16732 0.17450 0.18090 Alpha virt. eigenvalues -- 0.18715 0.18844 0.19282 0.19483 0.19744 Alpha virt. eigenvalues -- 0.20193 0.20748 0.21317 0.21682 0.21899 Alpha virt. eigenvalues -- 0.22662 0.22739 0.23166 0.23594 0.24039 Alpha virt. eigenvalues -- 0.24350 0.24603 0.25293 0.25711 0.25889 Alpha virt. eigenvalues -- 0.26075 0.26383 0.26462 0.27217 0.27302 Alpha virt. eigenvalues -- 0.27811 0.28097 0.28288 0.28428 0.29029 Alpha virt. eigenvalues -- 0.29872 0.30509 0.30741 0.31038 0.31595 Alpha virt. eigenvalues -- 0.32131 0.32838 0.33559 0.34053 0.34263 Alpha virt. eigenvalues -- 0.34880 0.35404 0.35937 0.36520 0.36625 Alpha virt. eigenvalues -- 0.36937 0.37490 0.38188 0.38802 0.39302 Alpha virt. eigenvalues -- 0.39649 0.40321 0.40663 0.40748 0.41268 Alpha virt. eigenvalues -- 0.41703 0.42278 0.42734 0.43217 0.43425 Alpha virt. eigenvalues -- 0.43878 0.44130 0.44242 0.44428 0.44572 Alpha virt. eigenvalues -- 0.44799 0.45232 0.45608 0.45698 0.45772 Alpha virt. eigenvalues -- 0.46229 0.46573 0.46984 0.47260 0.47419 Alpha virt. eigenvalues -- 0.47878 0.48378 0.48769 0.48803 0.49308 Alpha virt. eigenvalues -- 0.49507 0.49777 0.50646 0.50808 0.51512 Alpha virt. eigenvalues -- 0.51636 0.52254 0.52775 0.53074 0.53435 Alpha virt. eigenvalues -- 0.53661 0.54158 0.54400 0.54634 0.54955 Alpha virt. eigenvalues -- 0.55610 0.56030 0.56371 0.56906 0.57158 Alpha virt. eigenvalues -- 0.58541 0.59291 0.59884 0.60691 0.61059 Alpha virt. eigenvalues -- 0.61253 0.62138 0.62830 0.63241 0.64019 Alpha virt. eigenvalues -- 0.65653 0.65766 0.67001 0.67358 0.67646 Alpha virt. eigenvalues -- 0.68382 0.69041 0.69346 0.69719 0.70298 Alpha virt. eigenvalues -- 0.71031 0.72009 0.72622 0.73194 0.73998 Alpha virt. eigenvalues -- 0.74152 0.74425 0.74742 0.75588 0.76112 Alpha virt. eigenvalues -- 0.76609 0.76865 0.77516 0.77856 0.79035 Alpha virt. eigenvalues -- 0.79157 0.79891 0.80318 0.80976 0.81228 Alpha virt. eigenvalues -- 0.81807 0.82277 0.82874 0.83400 0.84464 Alpha virt. eigenvalues -- 0.84930 0.85248 0.85979 0.86141 0.87226 Alpha virt. eigenvalues -- 0.87741 0.87987 0.88309 0.89094 0.89904 Alpha virt. eigenvalues -- 0.90152 0.90611 0.91784 0.92401 0.93024 Alpha virt. eigenvalues -- 0.93710 0.93923 0.94508 0.94884 0.95381 Alpha virt. eigenvalues -- 0.95815 0.96337 0.96738 0.96997 0.97935 Alpha virt. eigenvalues -- 0.98650 0.99293 0.99608 1.00576 1.00928 Alpha virt. eigenvalues -- 1.02912 1.03585 1.04160 1.05349 1.05460 Alpha virt. eigenvalues -- 1.05860 1.06884 1.07692 1.07930 1.08908 Alpha virt. eigenvalues -- 1.09095 1.09886 1.10726 1.10927 1.11684 Alpha virt. eigenvalues -- 1.12399 1.13737 1.13904 1.14528 1.14780 Alpha virt. eigenvalues -- 1.15484 1.16745 1.17160 1.17387 1.18155 Alpha virt. eigenvalues -- 1.18824 1.19563 1.19971 1.21028 1.21323 Alpha virt. eigenvalues -- 1.22043 1.22838 1.23068 1.23778 1.24990 Alpha virt. eigenvalues -- 1.25284 1.25765 1.26068 1.26882 1.27248 Alpha virt. eigenvalues -- 1.27595 1.27892 1.29055 1.29447 1.29708 Alpha virt. eigenvalues -- 1.30400 1.30651 1.31552 1.32273 1.32837 Alpha virt. eigenvalues -- 1.33178 1.33853 1.34853 1.35560 1.36155 Alpha virt. eigenvalues -- 1.36695 1.37816 1.39350 1.40970 1.41553 Alpha virt. eigenvalues -- 1.42695 1.44351 1.44699 1.44857 1.46099 Alpha virt. eigenvalues -- 1.46532 1.47574 1.48939 1.49262 1.50269 Alpha virt. eigenvalues -- 1.51191 1.51429 1.53028 1.53668 1.54341 Alpha virt. eigenvalues -- 1.54613 1.55218 1.55984 1.56474 1.57215 Alpha virt. eigenvalues -- 1.57722 1.57836 1.58771 1.59603 1.60127 Alpha virt. eigenvalues -- 1.60524 1.61111 1.61719 1.62266 1.62369 Alpha virt. eigenvalues -- 1.62870 1.63621 1.63663 1.64972 1.65650 Alpha virt. eigenvalues -- 1.66249 1.66269 1.67128 1.67956 1.68188 Alpha virt. eigenvalues -- 1.68966 1.69093 1.69782 1.70352 1.71675 Alpha virt. eigenvalues -- 1.72016 1.72273 1.73062 1.74103 1.74292 Alpha virt. eigenvalues -- 1.74663 1.74841 1.75647 1.76103 1.76245 Alpha virt. eigenvalues -- 1.76707 1.77194 1.78022 1.78422 1.78938 Alpha virt. eigenvalues -- 1.80045 1.80656 1.81418 1.81672 1.82505 Alpha virt. eigenvalues -- 1.83687 1.84339 1.85334 1.85548 1.86542 Alpha virt. eigenvalues -- 1.87387 1.88484 1.88779 1.89176 1.90093 Alpha virt. eigenvalues -- 1.90724 1.91710 1.92264 1.93842 1.94297 Alpha virt. eigenvalues -- 1.94945 1.95638 1.96033 1.97480 1.98186 Alpha virt. eigenvalues -- 1.98896 1.99539 1.99937 2.00745 2.01853 Alpha virt. eigenvalues -- 2.02522 2.03083 2.04818 2.05356 2.05679 Alpha virt. eigenvalues -- 2.07391 2.08081 2.08603 2.09177 2.09913 Alpha virt. eigenvalues -- 2.10036 2.11185 2.11819 2.13216 2.13433 Alpha virt. eigenvalues -- 2.13867 2.14287 2.15887 2.16104 2.16807 Alpha virt. eigenvalues -- 2.17753 2.18000 2.19337 2.19978 2.21084 Alpha virt. eigenvalues -- 2.21680 2.21854 2.22442 2.23096 2.24060 Alpha virt. eigenvalues -- 2.25763 2.25952 2.27295 2.28349 2.28687 Alpha virt. eigenvalues -- 2.29467 2.30624 2.31792 2.32527 2.33476 Alpha virt. eigenvalues -- 2.34745 2.36237 2.37119 2.38223 2.39182 Alpha virt. eigenvalues -- 2.39385 2.40342 2.41568 2.41958 2.42501 Alpha virt. eigenvalues -- 2.43707 2.44475 2.44779 2.45808 2.46065 Alpha virt. eigenvalues -- 2.46533 2.47158 2.47976 2.49600 2.50265 Alpha virt. eigenvalues -- 2.50929 2.51426 2.53207 2.53837 2.54575 Alpha virt. eigenvalues -- 2.54928 2.55466 2.56948 2.57488 2.57759 Alpha virt. eigenvalues -- 2.58982 2.59641 2.60359 2.60896 2.61572 Alpha virt. eigenvalues -- 2.62162 2.62258 2.62863 2.63596 2.64042 Alpha virt. eigenvalues -- 2.64436 2.64899 2.65307 2.65535 2.66118 Alpha virt. eigenvalues -- 2.66724 2.66921 2.67176 2.67738 2.68234 Alpha virt. eigenvalues -- 2.68506 2.69226 2.69708 2.69955 2.70124 Alpha virt. eigenvalues -- 2.70614 2.71874 2.72136 2.72395 2.72789 Alpha virt. eigenvalues -- 2.73112 2.73786 2.74439 2.74825 2.75438 Alpha virt. eigenvalues -- 2.75806 2.76143 2.76755 2.77173 2.77599 Alpha virt. eigenvalues -- 2.78646 2.79428 2.79843 2.80245 2.80989 Alpha virt. eigenvalues -- 2.81548 2.81916 2.82786 2.83309 2.84551 Alpha virt. eigenvalues -- 2.85589 2.85771 2.85962 2.86483 2.87082 Alpha virt. eigenvalues -- 2.87583 2.88206 2.88425 2.90532 2.90800 Alpha virt. eigenvalues -- 2.91262 2.91934 2.92401 2.92949 2.93634 Alpha virt. eigenvalues -- 2.95072 2.96040 2.96621 2.97313 2.98062 Alpha virt. eigenvalues -- 2.99375 3.00362 3.01294 3.03183 3.03986 Alpha virt. eigenvalues -- 3.04639 3.05385 3.05884 3.06723 3.07453 Alpha virt. eigenvalues -- 3.08743 3.09398 3.09663 3.10694 3.11747 Alpha virt. eigenvalues -- 3.12170 3.12801 3.13333 3.14533 3.14974 Alpha virt. eigenvalues -- 3.15481 3.15923 3.16297 3.16670 3.16971 Alpha virt. eigenvalues -- 3.17737 3.17917 3.18171 3.19245 3.20049 Alpha virt. eigenvalues -- 3.20452 3.21370 3.21676 3.22287 3.23062 Alpha virt. eigenvalues -- 3.23828 3.24265 3.24644 3.25170 3.25892 Alpha virt. eigenvalues -- 3.26280 3.27050 3.27723 3.27759 3.28990 Alpha virt. eigenvalues -- 3.29800 3.29978 3.31164 3.31286 3.31894 Alpha virt. eigenvalues -- 3.32472 3.32854 3.34126 3.35399 3.35597 Alpha virt. eigenvalues -- 3.36098 3.36744 3.37382 3.37772 3.38228 Alpha virt. eigenvalues -- 3.38694 3.38938 3.39315 3.39690 3.40793 Alpha virt. eigenvalues -- 3.41814 3.42588 3.42982 3.43215 3.43601 Alpha virt. eigenvalues -- 3.44049 3.45120 3.45984 3.46178 3.46861 Alpha virt. eigenvalues -- 3.47412 3.47615 3.48214 3.48585 3.49342 Alpha virt. eigenvalues -- 3.49485 3.50194 3.50756 3.51549 3.51972 Alpha virt. eigenvalues -- 3.53204 3.53575 3.53750 3.54896 3.54956 Alpha virt. eigenvalues -- 3.55362 3.56267 3.57098 3.57979 3.58347 Alpha virt. eigenvalues -- 3.58746 3.59216 3.59315 3.60962 3.62164 Alpha virt. eigenvalues -- 3.63562 3.64527 3.66613 3.66828 3.67623 Alpha virt. eigenvalues -- 3.69389 3.69683 3.70687 3.72614 3.74487 Alpha virt. eigenvalues -- 3.74707 3.75376 3.75941 3.79116 3.79314 Alpha virt. eigenvalues -- 3.81161 3.82405 3.83237 3.84947 3.86696 Alpha virt. eigenvalues -- 3.89461 3.90194 3.92662 3.93158 3.94215 Alpha virt. eigenvalues -- 3.95052 3.95844 3.98098 3.99043 4.00472 Alpha virt. eigenvalues -- 4.01048 4.02900 4.03863 4.04377 4.04667 Alpha virt. eigenvalues -- 4.05232 4.06401 4.08221 4.09120 4.10262 Alpha virt. eigenvalues -- 4.11332 4.11773 4.12339 4.14185 4.15115 Alpha virt. eigenvalues -- 4.15423 4.16003 4.16565 4.16828 4.17647 Alpha virt. eigenvalues -- 4.18202 4.18904 4.19283 4.19748 4.21148 Alpha virt. eigenvalues -- 4.22389 4.23532 4.25407 4.25705 4.26643 Alpha virt. eigenvalues -- 4.27500 4.28334 4.29857 4.31197 4.32854 Alpha virt. eigenvalues -- 4.34242 4.34849 4.37217 4.37459 4.39199 Alpha virt. eigenvalues -- 4.39865 4.41195 4.42993 4.48998 4.54001 Alpha virt. eigenvalues -- 4.55300 4.57385 4.58276 4.58571 4.59286 Alpha virt. eigenvalues -- 4.61441 4.61848 4.63051 4.63611 4.65028 Alpha virt. eigenvalues -- 4.66055 4.66453 4.68706 4.69978 4.76398 Alpha virt. eigenvalues -- 4.77189 4.81065 4.83639 4.84422 4.85032 Alpha virt. eigenvalues -- 4.85644 4.88163 4.90756 4.91346 5.11206 Alpha virt. eigenvalues -- 5.11860 5.13268 5.13982 5.17996 5.20262 Alpha virt. eigenvalues -- 5.23663 5.24397 5.25367 5.25805 5.26850 Alpha virt. eigenvalues -- 5.28769 5.28960 5.29913 5.32377 5.33438 Alpha virt. eigenvalues -- 5.37199 5.38186 5.41623 5.42958 5.43873 Alpha virt. eigenvalues -- 5.46358 5.48124 5.48988 5.49705 5.55027 Alpha virt. eigenvalues -- 5.57760 5.78342 5.87262 5.92063 5.97510 Alpha virt. eigenvalues -- 6.01575 6.06979 6.54962 6.55554 6.61209 Alpha virt. eigenvalues -- 6.64553 6.68611 6.70677 6.72495 6.79461 Alpha virt. eigenvalues -- 6.85301 6.86313 6.88947 6.95340 7.05070 Alpha virt. eigenvalues -- 7.09578 7.13824 7.18380 7.24482 7.27594 Alpha virt. eigenvalues -- 7.84305 8.04965 8.24270 12.04333 16.70936 Alpha virt. eigenvalues -- 22.11506 22.20410 22.47952 22.51981 22.60323 Alpha virt. eigenvalues -- 22.63261 22.64983 22.66777 22.69206 22.71058 Alpha virt. eigenvalues -- 22.71894 22.72997 22.80996 22.84088 22.88172 Alpha virt. eigenvalues -- 22.89380 23.24332 23.25076 44.13190 44.27560 Alpha virt. eigenvalues -- 44.31952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.274887 0.382944 -0.042219 -0.067496 0.003717 0.009290 2 C 0.382944 5.229165 0.407134 0.315195 -0.040825 -0.042227 3 C -0.042219 0.407134 5.124546 -0.043824 0.476611 -0.058586 4 C -0.067496 0.315195 -0.043824 5.188415 -0.055660 0.454107 5 C 0.003717 -0.040825 0.476611 -0.055660 4.944000 -0.029220 6 C 0.009290 -0.042227 -0.058586 0.454107 -0.029220 4.968585 7 C -0.002169 -0.047026 -0.037338 -0.033131 0.494266 0.494724 8 O 0.343806 -0.049988 -0.000311 0.028345 -0.000446 0.002990 9 Si -0.005185 0.005858 0.001520 -0.001485 -0.000141 -0.000267 10 H 0.056853 -0.011035 0.000040 -0.002876 0.000598 -0.000598 11 C 0.277571 -0.040876 0.004950 0.007106 0.001571 -0.000132 12 C 0.303808 -0.028088 -0.006441 0.011291 0.000841 -0.000153 13 C -0.006608 -0.001910 0.000132 -0.002926 -0.000047 0.000545 14 C -0.000864 0.000359 0.000057 0.000147 -0.000008 -0.000437 15 C 0.000379 -0.001070 -0.000475 0.007906 0.000018 0.001333 16 C 0.000069 -0.000066 -0.000003 -0.000380 0.000000 0.000056 17 C 0.000557 -0.000130 -0.000080 0.000157 0.000039 0.000271 18 C -0.000100 0.000095 0.000003 0.000464 0.000000 -0.000074 19 H -0.000028 0.000022 0.000001 0.000012 0.000000 -0.000004 20 H 0.000869 -0.000243 -0.000129 0.000863 0.000073 -0.000711 21 H 0.000002 -0.000001 0.000000 0.000002 0.000000 0.000000 22 H 0.000005 0.000014 -0.000004 -0.000031 0.000003 0.000100 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000002 24 H -0.024343 0.004197 0.000359 -0.000047 -0.000047 -0.000021 25 H -0.032004 0.004304 -0.003020 0.000066 -0.000319 0.000017 26 C -0.028189 0.008206 -0.004066 -0.000656 -0.000289 0.000009 27 C -0.037655 -0.001113 -0.000387 -0.000719 0.000512 0.000004 28 H 0.000033 -0.000902 0.006558 0.006500 -0.036855 -0.036473 29 H 0.001564 -0.063893 0.414571 0.005114 -0.008346 -0.000583 30 H -0.011392 -0.052370 0.003570 0.412023 -0.000881 -0.017387 31 H 0.008537 -0.000456 0.000200 -0.000002 0.000007 0.000000 32 H 0.000464 0.000409 0.000048 0.000003 0.000004 0.000000 33 H -0.001253 -0.000547 0.000327 -0.000025 -0.000039 -0.000002 34 H -0.046136 0.003782 -0.002560 0.001685 0.000098 -0.000205 35 H -0.030232 0.000046 -0.000309 0.000722 0.000028 -0.000011 36 H -0.000158 0.005294 -0.032897 -0.000253 0.415697 0.003921 37 H -0.000245 0.005943 -0.000901 -0.034305 0.004993 0.418462 38 H 0.005132 -0.000209 0.000030 0.000029 0.000004 -0.000001 39 O -0.002812 0.000240 0.000013 -0.000046 -0.000001 0.000001 40 O 0.002567 0.000009 -0.000008 -0.000088 0.000000 -0.000003 41 C 0.001558 0.000075 0.000006 -0.000055 0.000000 -0.000003 42 C -0.000847 -0.000091 -0.000007 0.000074 0.000000 0.000001 43 H -0.000128 0.000002 0.000000 0.000001 0.000000 0.000000 44 H -0.000008 -0.000015 0.000000 0.000004 0.000000 0.000000 45 H 0.000067 0.000001 0.000000 0.000000 0.000000 0.000000 46 H -0.000439 -0.000041 0.000001 0.000046 0.000000 0.000001 7 8 9 10 11 12 1 P -0.002169 0.343806 -0.005185 0.056853 0.277571 0.303808 2 C -0.047026 -0.049988 0.005858 -0.011035 -0.040876 -0.028088 3 C -0.037338 -0.000311 0.001520 0.000040 0.004950 -0.006441 4 C -0.033131 0.028345 -0.001485 -0.002876 0.007106 0.011291 5 C 0.494266 -0.000446 -0.000141 0.000598 0.001571 0.000841 6 C 0.494724 0.002990 -0.000267 -0.000598 -0.000132 -0.000153 7 C 4.911683 0.000020 -0.000007 -0.000101 0.000160 -0.000173 8 O 0.000020 8.016236 0.249630 -0.069931 -0.027435 -0.020736 9 Si -0.000007 0.249630 11.845233 0.369702 -0.000390 -0.009334 10 H -0.000101 -0.069931 0.369702 0.946062 0.004782 -0.007170 11 C 0.000160 -0.027435 -0.000390 0.004782 5.283949 -0.046932 12 C -0.000173 -0.020736 -0.009334 -0.007170 -0.046932 5.372586 13 C 0.000112 -0.010813 0.423045 -0.087031 -0.000271 -0.001377 14 C 0.000020 0.003908 -0.019149 0.006297 0.000019 0.000072 15 C -0.000309 -0.001123 -0.075554 -0.011682 0.000039 -0.000024 16 C 0.000003 -0.000048 0.002222 -0.000237 0.000000 0.000001 17 C -0.000164 -0.000142 0.008045 0.005200 0.000003 0.000011 18 C -0.000012 0.000042 0.001221 -0.000704 0.000000 -0.000001 19 H 0.000000 0.000467 -0.010382 0.000750 0.000005 0.000005 20 H -0.000008 -0.000845 -0.010334 0.017609 0.000039 0.000075 21 H 0.000000 0.000000 -0.000669 0.000020 0.000000 0.000000 22 H -0.000007 0.000003 -0.000342 0.000131 0.000000 0.000001 23 H 0.000000 0.000000 0.000088 -0.000004 0.000000 0.000000 24 H 0.000006 -0.003036 0.002695 -0.008299 0.002463 0.385237 25 H -0.000002 0.001827 -0.000105 -0.000878 0.000748 0.413784 26 C -0.000013 0.005149 -0.000243 -0.001428 0.185516 -0.037680 27 C 0.000011 -0.003132 0.000728 0.005315 -0.025084 0.183315 28 H 0.418509 0.000000 0.000000 0.000000 0.000000 -0.000002 29 H 0.002436 0.000170 0.000122 -0.000114 0.002327 0.000905 30 H 0.003150 0.007149 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-0.000881 6 C 0.000017 0.000009 0.000004 -0.036473 -0.000583 -0.017387 7 C -0.000002 -0.000013 0.000011 0.418509 0.002436 0.003150 8 O 0.001827 0.005149 -0.003132 0.000000 0.000170 0.007149 9 Si -0.000105 -0.000243 0.000728 0.000000 0.000122 -0.006450 10 H -0.000878 -0.001428 0.005315 0.000000 -0.000114 -0.005729 11 C 0.000748 0.185516 -0.025084 0.000000 0.002327 -0.000381 12 C 0.413784 -0.037680 0.183315 -0.000002 0.000905 0.001075 13 C 0.000080 0.000095 -0.000151 0.000000 0.000003 0.003044 14 C 0.000001 -0.000002 -0.000002 0.000000 0.000000 0.002890 15 C 0.000030 -0.000002 0.000002 0.000001 0.000002 -0.008076 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000200 17 C 0.000001 0.000000 0.000001 -0.000004 0.000000 -0.002845 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000073 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000027 20 H 0.000068 -0.000006 0.000024 0.000001 -0.000003 -0.002374 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000069 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 24 H -0.005409 -0.004070 -0.024693 0.000000 0.000049 0.000063 25 H 0.445968 0.008707 -0.036610 0.000000 -0.000762 -0.000040 26 C 0.008707 5.237597 0.202759 0.000000 -0.001183 0.000016 27 C -0.036610 0.202759 5.221887 0.000000 -0.001253 -0.000116 28 H 0.000000 0.000000 0.000000 0.476801 -0.000185 -0.000144 29 H -0.000762 -0.001183 -0.001253 -0.000185 0.456762 0.000028 30 H -0.000040 0.000016 -0.000116 -0.000144 0.000028 0.447173 31 H -0.000096 0.423654 -0.034875 0.000000 0.000061 0.000000 32 H -0.000185 0.426350 -0.044389 0.000000 0.000017 0.000001 33 H -0.003825 -0.052827 0.438863 0.000000 0.001055 0.000001 34 H -0.000222 -0.040688 -0.000559 0.000000 -0.000217 0.000088 35 H -0.000050 -0.025493 0.006524 0.000000 -0.000079 0.000046 36 H 0.000006 -0.000001 -0.000009 -0.003555 -0.002387 0.000057 37 H 0.000001 0.000000 0.000000 -0.003740 0.000049 -0.002921 38 H -0.002249 -0.035294 0.428995 0.000000 0.000088 0.000002 39 O 0.000347 0.000196 -0.000454 0.000000 0.000002 0.000061 40 O 0.000003 0.000067 0.000059 0.000000 0.000000 0.000055 41 C -0.000006 0.000014 0.000100 0.000000 0.000000 -0.000016 42 C -0.000010 -0.000087 0.000329 0.000000 0.000000 -0.000009 43 H 0.000005 0.000001 -0.000020 0.000000 0.000000 0.000002 44 H -0.000017 -0.000127 -0.000054 0.000000 0.000000 -0.000001 45 H 0.000000 -0.000011 0.000002 0.000000 0.000000 -0.000005 46 H 0.000006 -0.000538 -0.000128 0.000000 0.000000 0.000018 31 32 33 34 35 36 1 P 0.008537 0.000464 -0.001253 -0.046136 -0.030232 -0.000158 2 C -0.000456 0.000409 -0.000547 0.003782 0.000046 0.005294 3 C 0.000200 0.000048 0.000327 -0.002560 -0.000309 -0.032897 4 C -0.000002 0.000003 -0.000025 0.001685 0.000722 -0.000253 5 C 0.000007 0.000004 -0.000039 0.000098 0.000028 0.415697 6 C 0.000000 0.000000 -0.000002 -0.000205 -0.000011 0.003921 7 C 0.000000 0.000000 0.000009 0.000059 -0.000007 -0.031696 8 O -0.000002 -0.000145 -0.000010 0.001397 0.003117 0.000002 9 Si -0.000011 -0.000403 -0.000104 -0.000084 -0.000243 0.000001 10 H 0.000013 0.000029 -0.000144 -0.000018 0.000026 0.000000 11 C -0.037076 -0.042889 0.003641 0.423268 0.406095 0.000023 12 C 0.005044 0.003994 -0.046108 0.002973 0.003089 0.000051 13 C 0.000000 0.000009 0.000000 0.000004 -0.000021 0.000000 14 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 20 H 0.000000 0.000000 -0.000001 0.000000 0.000000 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 -0.000048 0.000817 0.003554 -0.000164 -0.000166 -0.000001 25 H -0.000096 -0.000185 -0.003825 -0.000222 -0.000050 0.000006 26 C 0.423654 0.426350 -0.052827 -0.040688 -0.025493 -0.000001 27 C -0.034875 -0.044389 0.438863 -0.000559 0.006524 -0.000009 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003555 29 H 0.000061 0.000017 0.001055 -0.000217 -0.000079 -0.002387 30 H 0.000000 0.000001 0.000001 0.000088 0.000046 0.000057 31 H 0.492189 -0.012378 -0.003589 -0.003990 -0.002822 0.000000 32 H -0.012378 0.490394 0.005062 0.003401 -0.002505 0.000000 33 H -0.003589 0.005062 0.495326 -0.000062 -0.000116 -0.000002 34 H -0.003990 0.003401 -0.000062 0.453570 -0.005249 0.000006 35 H -0.002822 -0.002505 -0.000116 -0.005249 0.451284 0.000000 36 H 0.000000 0.000000 -0.000002 0.000006 0.000000 0.472887 37 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000148 38 H -0.002144 -0.003510 -0.012806 0.000005 -0.000021 0.000000 39 O -0.000004 0.000165 -0.000010 -0.000003 0.000007 0.000000 40 O -0.000001 -0.000100 0.000000 0.000003 -0.000003 0.000000 41 C 0.000001 -0.000083 0.000002 0.000001 0.000006 0.000000 42 C 0.000011 -0.000019 -0.000003 -0.000009 0.000021 0.000000 43 H 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000130 0.000002 0.000000 -0.000004 0.000000 45 H 0.000000 0.000004 0.000000 0.000000 -0.000002 0.000000 46 H 0.000019 0.000691 -0.000003 -0.000006 0.000091 0.000000 37 38 39 40 41 42 1 P -0.000245 0.005132 -0.002812 0.002567 0.001558 -0.000847 2 C 0.005943 -0.000209 0.000240 0.000009 0.000075 -0.000091 3 C -0.000901 0.000030 0.000013 -0.000008 0.000006 -0.000007 4 C -0.034305 0.000029 -0.000046 -0.000088 -0.000055 0.000074 5 C 0.004993 0.000004 -0.000001 0.000000 0.000000 0.000000 6 C 0.418462 -0.000001 0.000001 -0.000003 -0.000003 0.000001 7 C -0.033819 0.000000 0.000000 0.000000 0.000000 0.000000 8 O -0.000003 -0.000171 -0.012065 -0.048165 -0.000602 0.004938 9 Si 0.000032 -0.000184 0.421083 0.420512 -0.064661 -0.061331 10 H -0.000008 -0.000032 -0.039618 -0.002149 0.008885 0.001595 11 C 0.000011 0.006243 -0.000489 -0.000390 0.000053 0.000473 12 C 0.000003 -0.039726 -0.019679 -0.000293 0.000885 -0.002153 13 C -0.000131 -0.000001 -0.015374 -0.111333 -0.001387 0.001694 14 C -0.000042 0.000000 0.002835 0.022983 0.000677 -0.000399 15 C 0.000761 0.000000 0.000402 0.002041 -0.000188 -0.000332 16 C -0.000036 0.000000 -0.000303 0.000308 0.000000 -0.000124 17 C 0.000755 0.000000 -0.000272 -0.000105 0.000014 0.000000 18 C 0.000141 0.000000 0.000075 0.000322 0.000009 0.000019 19 H 0.000000 0.000000 0.000714 0.026701 0.000414 -0.001589 20 H 0.000028 0.000000 -0.000088 0.000376 0.000024 -0.000030 21 H 0.000000 0.000000 0.000000 -0.000177 -0.000004 -0.000003 22 H 0.000030 0.000000 0.000000 0.000002 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 24 H 0.000000 -0.004790 0.022773 0.000101 -0.002685 0.001917 25 H 0.000001 -0.002249 0.000347 0.000003 -0.000006 -0.000010 26 C 0.000000 -0.035294 0.000196 0.000067 0.000014 -0.000087 27 C 0.000000 0.428995 -0.000454 0.000059 0.000100 0.000329 28 H -0.003740 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000049 0.000088 0.000002 0.000000 0.000000 0.000000 30 H -0.002921 0.000002 0.000061 0.000055 -0.000016 -0.000009 31 H 0.000000 -0.002144 -0.000004 -0.000001 0.000001 0.000011 32 H 0.000000 -0.003510 0.000165 -0.000100 -0.000083 -0.000019 33 H 0.000000 -0.012806 -0.000010 0.000000 0.000002 -0.000003 34 H 0.000000 0.000005 -0.000003 0.000003 0.000001 -0.000009 35 H -0.000001 -0.000021 0.000007 -0.000003 0.000006 0.000021 36 H -0.000148 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.471221 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.491618 0.000020 0.000000 0.000010 -0.000008 39 O 0.000000 0.000020 8.031088 -0.032880 0.226778 -0.069694 40 O 0.000000 0.000000 -0.032880 8.081061 -0.076968 0.243665 41 C 0.000000 0.000010 0.226778 -0.076968 5.004778 0.293105 42 C 0.000000 -0.000008 -0.069694 0.243665 0.293105 4.961405 43 H 0.000000 0.000000 -0.044470 0.007305 0.417543 -0.059033 44 H 0.000000 0.000016 -0.039225 0.006299 0.409839 -0.049808 45 H 0.000000 0.000000 0.005379 -0.037194 -0.041107 0.408371 46 H 0.000000 0.000012 0.003519 -0.047691 -0.083105 0.430769 43 44 45 46 1 P -0.000128 -0.000008 0.000067 -0.000439 2 C 0.000002 -0.000015 0.000001 -0.000041 3 C 0.000000 0.000000 0.000000 0.000001 4 C 0.000001 0.000004 0.000000 0.000046 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000001 7 C 0.000000 0.000000 0.000000 0.000000 8 O -0.000188 0.000307 -0.000138 0.003879 9 Si -0.006644 0.005670 0.004823 -0.003798 10 H -0.000407 -0.000106 0.000072 0.000468 11 C -0.000005 0.000081 0.000012 0.000366 12 C -0.000099 0.001626 0.000035 0.000505 13 C 0.001699 -0.000184 0.001856 -0.000275 14 C 0.000883 -0.000038 -0.000163 0.000452 15 C 0.000223 -0.000004 0.000062 0.000061 16 C -0.000020 -0.000002 -0.000030 -0.000001 17 C -0.000014 0.000000 0.000006 -0.000004 18 C 0.000011 0.000000 -0.000011 0.000003 19 H 0.000384 -0.000006 -0.001534 0.000577 20 H -0.000002 0.000002 0.000003 0.000004 21 H -0.000003 0.000000 0.000009 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000248 -0.002080 -0.000072 0.000207 25 H 0.000005 -0.000017 0.000000 0.000006 26 C 0.000001 -0.000127 -0.000011 -0.000538 27 C -0.000020 -0.000054 0.000002 -0.000128 28 H 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000002 -0.000001 -0.000005 0.000018 31 H 0.000000 0.000000 0.000000 0.000019 32 H 0.000010 0.000130 0.000004 0.000691 33 H 0.000000 0.000002 0.000000 -0.000003 34 H 0.000000 0.000000 0.000000 -0.000006 35 H 0.000000 -0.000004 -0.000002 0.000091 36 H 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000016 0.000000 0.000012 39 O -0.044470 -0.039225 0.005379 0.003519 40 O 0.007305 0.006299 -0.037194 -0.047691 41 C 0.417543 0.409839 -0.041107 -0.083105 42 C -0.059033 -0.049808 0.408371 0.430769 43 H 0.605295 -0.038959 -0.008300 0.010935 44 H -0.038959 0.590526 0.005413 -0.003682 45 H -0.008300 0.005413 0.589772 -0.041479 46 H 0.010935 -0.003682 -0.041479 0.626545 Mulliken charges: 1 1 P 0.665831 2 C 0.009829 3 C -0.207114 4 C -0.196269 5 C -0.169957 6 C -0.167315 7 C -0.139188 8 O -0.423903 9 Si 0.515269 10 H -0.174152 11 C -0.389162 12 C -0.425043 13 C -0.065487 14 C -0.206795 15 C -0.195561 16 C -0.174766 17 C -0.178327 18 C -0.152912 19 H 0.164522 20 H 0.167665 21 H 0.153681 22 H 0.155564 23 H 0.158338 24 H 0.220739 25 H 0.209839 26 C -0.265442 27 C -0.278026 28 H 0.173458 29 H 0.193685 30 H 0.230452 31 H 0.167760 32 H 0.174602 33 H 0.173632 34 H 0.209832 35 H 0.196230 36 H 0.173161 37 H 0.173870 38 H 0.168943 39 O -0.438208 40 O -0.456890 41 C -0.093909 42 C -0.102803 43 H 0.113745 44 H 0.114405 45 H 0.114159 46 H 0.102015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.665831 2 C 0.009829 3 C -0.013429 4 C 0.034183 5 C 0.003203 6 C 0.006555 7 C 0.034270 8 O -0.423903 9 Si 0.341117 11 C 0.016901 12 C 0.005536 13 C -0.065487 14 C -0.042273 15 C -0.027896 16 C -0.021085 17 C -0.022763 18 C 0.005426 26 C 0.076920 27 C 0.064549 39 O -0.438208 40 O -0.456890 41 C 0.134241 42 C 0.113372 APT charges: 1 1 P 0.637962 2 C -0.217847 3 C -0.605719 4 C -0.306140 5 C -0.798704 6 C -0.572360 7 C -0.703105 8 O -0.421758 9 Si 0.148005 10 H -0.039760 11 C -0.901096 12 C -0.408608 13 C -0.447567 14 C -0.430403 15 C -0.293178 16 C -0.712893 17 C -0.649038 18 C -0.773194 19 H 0.371468 20 H 0.109450 21 H 0.946360 22 H 0.662119 23 H 1.096056 24 H 0.252428 25 H 0.397095 26 C -1.158565 27 C -1.437784 28 H 1.052134 29 H 0.553670 30 H 0.095768 31 H 0.930357 32 H 0.237184 33 H 0.567629 34 H 0.617936 35 H 0.369256 36 H 1.046650 37 H 0.572013 38 H 0.697928 39 O -0.242626 40 O -0.307853 41 C -1.166263 42 C -0.867060 43 H 0.592986 44 H 0.556151 45 H 0.721694 46 H 0.229219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.637962 2 C -0.217847 3 C -0.052049 4 C -0.210372 5 C 0.247947 6 C -0.000347 7 C 0.349030 8 O -0.421758 9 Si 0.108245 11 C 0.086096 12 C 0.240915 13 C -0.447567 14 C -0.058936 15 C -0.183728 16 C 0.233467 17 C 0.013081 18 C 0.322862 26 C 0.008976 27 C -0.172227 39 O -0.242626 40 O -0.307853 41 C -0.017126 42 C 0.083854 Electronic spatial extent (au): = 8315.5052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.2983 Y= 3.7754 Z= 1.8537 Tot= 11.1240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.0521 YY= -132.5729 ZZ= -158.3615 XY= -4.0706 XZ= -0.8314 YZ= -3.1425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6101 YY= 7.0893 ZZ= -18.6994 XY= -4.0706 XZ= -0.8314 YZ= -3.1425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 94.9984 YYY= 38.2921 ZZZ= 17.7417 XYY= 27.7429 XXY= 10.4248 XXZ= 15.4138 XZZ= 18.2403 YZZ= -6.1265 YYZ= 3.1031 XYZ= -1.3881 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5677.7699 YYYY= -3977.4955 ZZZZ= -802.4152 XXXY= -176.8637 XXXZ= -286.3957 YYYX= -16.4873 YYYZ= -74.4572 ZZZX= -224.7507 ZZZY= -104.7677 XXYY= -1637.9753 XXZZ= -1171.2193 YYZZ= -940.2742 XXYZ= -73.5241 YYXZ= -75.5749 ZZXY= -73.2199 N-N= 2.355409267469D+03 E-N=-8.368999699356D+03 KE= 1.550702514334D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 338.312 -15.375 339.142 -25.154 -21.571 255.560 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 14 21:34:05 2018, MaxMem= 3087007744 cpu: 29.3 (Enter /mnt/data/applications/G09/g09/l9999.exe) This type of calculation cannot be archived. TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 35 days 15 hours 36 minutes 57.5 seconds. File lengths (MBytes): RWF= 2930 Int= 0 D2E= 0 Chk= 85 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 21:34:06 2018.