Entering Gaussian System, Link 0=g09 Initial command: /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2450.inp" -scrdir="/scratch/" Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID= 2451. 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=IRC0f_Theocat_m062xdef2tzvp_373tol.chk ---------------------------------------------------------------------- #p irc=(lqa,calcfc,maxcyc=500,stepsize=10,maxpoints=4000,forward,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=1,26=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=1,26=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=1,26=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 21:52:27 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 21:52:27 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 = Forward 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 21:52:28 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 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 21:52:28 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 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 21:52:28 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= 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 21:52:32 2018, MaxMem= 3087007744 cpu: 40.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 11 21:52:32 2018, MaxMem= 3087007744 cpu: 3.1 (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 21:52:46 2018, MaxMem= 3087007744 cpu: 166.5 (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= 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 9.55D-15 for 2087. Iteration 1 A*A^-1 deviation from orthogonality is 9.08D-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 1.87D-08 for 2412 2400. Iteration 2 A*A^-1 deviation from unit magnitude is 1.15D-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 1.67D-15 for 2148. Iteration 2 A^-1*A deviation from orthogonality is 1.03D-15 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= -1556.00142144373 Delta-E= -0.357740941608 Rises=F Damp=T DIIS: error= 4.80D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.00142144373 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= -1556.34809994615 Delta-E= -0.346678502423 Rises=F Damp=F DIIS: error= 3.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.34809994615 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= -1556.36161312050 Delta-E= -0.013513174345 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36161312050 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= -1556.36575413594 Delta-E= -0.004141015436 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36575413594 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= -1556.36588576605 Delta-E= -0.000131630117 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36588576605 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= -1556.36589699779 Delta-E= -0.000011231737 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36589699779 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= -1556.36589772679 Delta-E= -0.000000729001 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36589772679 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= -1556.36589778995 Delta-E= -0.000000063161 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36589778995 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= -1556.36589779648 Delta-E= -0.000000006530 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1556.36589779648 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=-6.53D-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= -1556.36589779675 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1556.36589779675 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=-2.66D-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= -1556.36589779691 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 9.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1556.36589779691 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=-1.58D-10 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 22:22:39 2018, MaxMem= 3087007744 cpu: 21432.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 11 22:22:39 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 0.53402434D+02 Leave Link 801 at Sun Mar 11 22:22:39 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= 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 22:22:47 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 11 22:22:48 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 23:40:59 2018, MaxMem= 3087007744 cpu: 56122.4 (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= 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= 2.03D-15 2.89D-09. 3 vectors produced by pass 13 Test12= 7.09D-14 1.00D-09 XBig12= 5.61D-15 4.50D-09. 3 vectors produced by pass 14 Test12= 7.09D-14 1.00D-09 XBig12= 6.17D-15 4.33D-09. 3 vectors produced by pass 15 Test12= 7.09D-14 1.00D-09 XBig12= 5.41D-15 5.38D-09. 2 vectors produced by pass 16 Test12= 7.09D-14 1.00D-09 XBig12= 4.11D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1003 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 06:41:13 2018, MaxMem= 3087007744 cpu: 302227.3 (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 06:41:16 2018, MaxMem= 3087007744 cpu: 27.7 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 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 06:44:03 2018, MaxMem= 3087007744 cpu: 1996.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 06:44:03 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 Mon Mar 12 07:49:40 2018, MaxMem= 3087007744 cpu: 47200.4 (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 07:49:40 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 ******** 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 FORWARD 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 07:49:40 2018, MaxMem= 3087007744 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.994769 -0.127655 0.420517 2 6 0 1.922674 1.666647 0.552051 3 6 0 2.936035 2.462986 0.020349 4 6 0 0.833020 2.257983 1.182748 5 6 0 2.857688 3.842685 0.120961 6 6 0 0.757575 3.640879 1.282377 7 6 0 1.767759 4.430923 0.752573 8 8 0 0.763476 -0.773853 1.002128 9 14 0 -1.119047 -0.933530 -0.173604 10 1 0 -0.391249 0.215818 -0.783108 11 6 0 3.537769 -0.745044 1.151386 12 6 0 2.380924 -0.610527 -1.293945 13 6 0 -2.844281 -0.237894 -0.541156 14 6 0 -4.025767 -0.834102 -0.085677 15 6 0 -2.962945 0.910018 -1.326543 16 6 0 -5.269869 -0.312971 -0.412154 17 6 0 -4.203420 1.442216 -1.659406 18 6 0 -5.360478 0.827976 -1.201758 19 1 0 -3.960659 -1.715840 0.540313 20 1 0 -2.063486 1.402389 -1.684423 21 1 0 -6.171818 -0.791277 -0.049525 22 1 0 -4.268323 2.334931 -2.269586 23 1 0 -6.330570 1.237966 -1.454899 24 1 0 1.668559 -1.401886 -1.541708 25 1 0 2.230420 0.208971 -1.994986 26 6 0 4.035503 -1.772530 0.126949 27 6 0 3.822647 -1.142692 -1.253223 28 1 0 1.707300 5.509027 0.829344 29 1 0 3.787357 2.010068 -0.477245 30 1 0 0.049582 1.631781 1.591959 31 1 0 5.078652 -2.033693 0.301145 32 1 0 3.445063 -2.689088 0.208332 33 1 0 4.527992 -0.317975 -1.383075 34 1 0 4.246630 0.080870 1.244636 35 1 0 3.347324 -1.150634 2.143848 36 1 0 3.643884 4.460071 -0.293732 37 1 0 -0.091637 4.099886 1.771741 38 1 0 4.001109 -1.854417 -2.058474 39 8 0 -0.628084 -2.241532 -1.084519 40 8 0 -1.539516 -1.827235 1.181923 41 6 0 -0.861552 -3.454935 -0.380558 42 6 0 -0.926796 -3.100474 1.109553 43 1 0 -1.809443 -3.890165 -0.713723 44 1 0 -0.058385 -4.161520 -0.598297 45 1 0 -1.528014 -3.822589 1.665232 46 1 0 0.075566 -3.058960 1.543998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.800561 0.000000 3 C 2.785235 1.394188 0.000000 4 C 2.760784 1.390972 2.411611 0.000000 5 C 4.074060 2.407328 1.385579 2.781718 0.000000 6 C 4.058978 2.405914 2.779538 1.388531 2.408337 7 C 4.576290 2.775865 2.402872 2.404258 1.390289 8 O 1.507290 2.739042 4.020078 3.038008 5.145347 9 Si 3.270820 4.066887 5.293168 3.979449 6.222011 10 H 2.694396 3.040033 4.094646 3.087696 4.952484 11 C 1.815540 2.963779 3.454387 4.041636 4.750952 12 C 1.822542 2.967021 3.388509 4.093698 4.696845 13 C 4.934914 5.248451 6.404848 4.766947 7.042867 14 C 6.082939 6.484165 7.703811 5.897262 8.324481 15 C 5.357976 5.288750 6.246902 4.745830 6.676494 16 C 7.314551 7.522052 8.673514 6.811664 9.143898 17 C 6.723699 6.516897 7.405090 5.840295 7.667542 18 C 7.592408 7.538138 8.543941 6.788977 8.853040 19 H 6.164722 6.786381 8.080676 6.259660 8.806981 20 H 4.820917 4.578332 5.387608 4.164428 5.782077 21 H 8.206978 8.480807 9.672026 7.738491 10.150599 22 H 7.247573 6.836424 7.560620 6.160213 7.666034 23 H 8.642533 8.504567 9.462927 7.701600 9.679462 24 H 2.362287 3.723479 4.357034 4.638472 5.628856 25 H 2.450205 2.950751 3.104843 4.031026 4.251421 26 C 2.637496 4.058657 4.377190 5.255059 5.737414 27 C 2.678216 3.842044 3.925428 5.141636 5.260562 28 H 5.658795 3.858388 3.382695 3.385047 2.145203 29 H 2.930735 2.157413 1.085120 3.397815 2.140238 30 H 2.872567 2.142685 3.390054 1.083216 3.864892 31 H 3.627336 4.869874 4.988966 6.100910 6.284661 32 H 2.951155 4.626904 5.180571 5.678536 6.558712 33 H 3.115507 3.804093 3.498239 5.183805 4.728968 34 H 2.406976 2.897435 2.981780 4.049245 4.164499 35 H 2.417801 3.535607 4.211491 4.343283 5.409718 36 H 4.927166 3.388381 2.141972 3.863954 1.082238 37 H 4.904182 3.386111 3.861815 2.143481 3.389653 38 H 3.626638 4.851044 4.908753 6.119979 6.205991 39 O 3.689575 4.945563 6.004678 5.246042 7.114878 40 O 3.994933 4.958903 6.307599 4.724186 7.253209 41 C 4.457699 5.903582 7.043023 6.160595 8.206067 42 C 4.224685 5.581732 6.860023 5.640512 7.969134 43 H 5.469461 6.812418 7.963726 6.955496 9.070599 44 H 4.639557 6.262223 7.296119 6.721365 8.549159 45 H 5.254698 6.578612 7.883009 6.540690 8.965243 46 H 3.679416 5.169829 6.402786 5.382762 7.576143 6 7 8 9 10 6 C 0.000000 7 C 1.387565 0.000000 8 O 4.423622 5.306652 0.000000 9 Si 5.154299 6.161884 2.225250 0.000000 10 H 4.161378 4.978629 2.345188 1.490700 0.000000 11 C 5.194512 5.484763 2.778454 4.845313 4.483604 12 C 5.229450 5.475438 2.813319 3.689078 2.937472 13 C 5.598527 6.688983 3.960415 1.896163 2.506344 14 C 6.691590 7.873251 4.911598 2.909748 3.846877 15 C 5.301540 6.252924 4.705778 2.850947 2.718613 16 C 7.405028 8.566757 6.214005 4.203727 4.921195 17 C 6.172493 7.099647 6.055145 4.167150 4.099341 18 C 7.177320 8.222676 6.702670 4.706351 5.024265 19 H 7.176825 8.404910 4.839221 3.032563 4.268891 20 H 4.665953 5.457967 4.466016 2.937866 2.239798 21 H 8.332733 9.536856 7.014598 5.056296 5.913321 22 H 6.291390 7.068303 6.759264 4.999392 4.661755 23 H 7.969220 8.980582 7.772380 5.789394 6.063962 24 H 5.851053 6.268590 2.772129 3.140352 2.726765 25 H 4.968740 5.058460 3.478586 3.980160 2.888225 26 C 6.433103 6.634523 3.531211 5.231026 4.937394 27 C 6.221454 6.269846 3.818530 5.062575 4.452356 28 H 2.144107 1.082523 6.355724 7.106383 5.917936 29 H 3.864634 3.384046 4.368365 5.729727 4.557810 30 H 2.152573 3.389970 2.577716 3.326218 2.800041 31 H 7.199673 7.277160 4.549650 6.312465 6.012963 32 H 6.960219 7.335128 3.389564 4.904994 4.913118 33 H 6.082204 5.893379 4.479799 5.807821 4.984358 34 H 4.984836 5.030893 3.594679 5.641888 5.063583 35 H 5.514302 5.965270 2.849869 5.036485 4.940768 36 H 3.389096 2.148359 6.113097 7.196588 5.876689 37 H 1.082278 2.146077 5.007680 5.493197 4.658649 38 H 7.202782 7.238462 4.584448 5.533242 5.020482 39 O 6.490378 7.323703 2.905962 1.667837 2.487068 40 O 5.931862 7.091330 2.538842 1.677187 3.058420 41 C 7.465755 8.389518 3.426476 2.542954 3.722587 42 C 6.950742 8.006872 2.877799 2.525688 3.855745 43 H 8.203085 9.175342 4.390382 3.083839 4.344557 44 H 8.067227 8.887617 3.835766 3.424221 4.393864 45 H 7.814976 8.933954 3.871102 3.448947 4.857503 46 H 6.739541 7.719341 2.447153 2.982400 4.044442 11 12 13 14 15 11 C 0.000000 12 C 2.708510 0.000000 13 C 6.622119 5.292288 0.000000 14 C 7.664550 6.523464 1.399583 0.000000 15 C 7.151129 5.556083 1.395928 2.389831 0.000000 16 C 8.955771 7.707187 2.430176 1.387788 2.766534 17 C 8.521189 6.906584 2.433210 2.773050 1.390256 18 C 9.337584 7.874458 2.811356 2.406157 2.402180 19 H 7.585662 6.693422 2.144808 1.083312 3.372790 20 H 6.635310 4.894598 2.146445 3.377636 1.086063 21 H 9.783680 8.644689 3.408877 2.146783 3.849941 22 H 9.062250 7.337581 3.410981 3.856301 2.150284 23 H 10.397556 8.906906 3.894522 3.388267 3.385990 24 H 3.343372 1.093206 4.766729 5.904892 5.180929 25 H 3.538215 1.088892 5.297726 6.623695 5.282927 26 C 1.533928 2.471198 7.080458 8.118492 7.634590 27 C 2.453859 1.537342 6.765620 7.940780 7.089658 28 H 6.524395 6.512377 7.458032 8.598871 6.899994 29 H 3.210198 3.084245 7.002573 8.323913 6.891879 30 H 4.243919 4.334921 4.052198 5.050100 4.256045 31 H 2.181249 3.442012 8.167449 9.191251 8.716770 32 H 2.162696 2.776625 6.791608 7.703292 7.508127 33 H 2.754347 2.168739 7.420623 8.666973 7.591133 34 H 1.092389 3.225411 7.319267 8.428490 7.699118 35 H 1.088923 3.611657 6.810162 7.709308 7.490620 36 H 5.403041 5.320381 8.014260 9.321753 7.570981 37 H 6.085292 6.140031 5.634081 6.578116 5.293301 38 H 3.427622 2.181001 7.195468 8.328488 7.528338 39 O 4.959141 3.429019 3.036666 3.810878 3.929684 40 O 5.191425 4.793762 2.682800 2.962189 3.976318 41 C 5.389284 4.408922 3.782375 4.119220 4.935945 42 C 5.047984 4.787239 3.820465 4.021025 5.115126 43 H 6.477892 5.352743 3.799967 3.827016 4.974723 44 H 5.259850 4.363910 4.812413 5.203326 5.889593 45 H 5.949578 5.861218 4.410301 4.270306 5.779906 46 H 4.182726 4.400389 4.564186 4.942344 5.764143 16 17 18 19 20 16 C 0.000000 17 C 2.402839 0.000000 18 C 1.390483 1.387630 0.000000 19 H 2.142257 3.856296 3.386045 0.000000 20 H 3.852534 2.140451 3.381282 4.274583 0.000000 21 H 1.083415 3.384494 2.146600 2.468188 4.935935 22 H 3.385932 1.083269 2.145687 4.939528 2.464418 23 H 2.148909 2.146698 1.083168 4.280458 4.276415 24 H 7.113608 6.525558 7.382087 6.010114 4.670384 25 H 7.683236 6.559558 7.657291 6.961472 4.467474 26 C 9.434558 9.022500 9.839336 8.007039 7.110474 27 C 9.168952 8.441829 9.392335 8.007816 6.427280 28 H 9.171579 7.594039 8.717287 9.187382 6.115744 29 H 9.350620 8.097684 9.252305 8.657341 6.004908 30 H 6.007919 5.356803 6.141637 5.328654 3.905427 31 H 10.514826 10.103592 10.928097 9.048059 8.170635 32 H 9.054335 8.891312 9.586222 7.476773 7.118063 33 H 9.845852 8.911352 9.956300 8.815364 6.818948 34 H 9.667669 9.038256 9.941807 8.431122 7.081198 35 H 9.027227 8.843152 9.535921 7.503158 7.102848 36 H 10.111921 8.517786 9.751674 9.831916 6.622500 37 H 7.145403 5.978523 6.878065 7.092842 4.807260 38 H 9.541356 8.851065 9.775915 8.376315 6.893912 39 O 5.071252 5.165610 5.641912 3.744661 3.962124 40 O 4.330082 5.085159 5.227985 2.507190 4.349822 41 C 5.413520 6.065115 6.265622 3.671092 5.170910 42 C 5.380339 6.248155 6.358649 3.383130 5.419792 43 H 4.986162 5.921126 5.925274 3.305756 5.386828 44 H 6.481168 7.050470 7.305574 4.743998 6.013084 45 H 5.534838 6.777108 6.673467 3.409046 6.229552 46 H 6.319863 6.987998 7.224820 4.370637 5.907782 21 22 23 24 25 21 H 0.000000 22 H 4.280787 0.000000 23 H 2.473480 2.473845 0.000000 24 H 8.004434 7.052672 8.423920 0.000000 25 H 8.682334 6.843155 8.639507 1.765222 0.000000 26 C 10.255896 9.569124 10.909665 2.919626 3.418666 27 C 10.072820 8.865137 10.430533 2.188721 2.216392 28 H 10.126536 7.442198 9.384406 7.306442 6.028357 29 H 10.354499 8.259056 10.194332 4.154974 2.823392 30 H 6.875427 5.835260 7.081298 4.652321 4.432451 31 H 11.324294 10.632943 11.998241 3.927343 4.291175 32 H 9.805742 9.532952 10.665416 2.806332 3.837801 33 H 10.792975 9.230329 10.969708 3.062088 2.435353 34 H 10.534683 9.483405 10.977410 4.075380 3.817940 35 H 9.775177 9.467082 10.598020 4.057672 4.497327 36 H 11.134823 8.427528 10.546089 6.310459 4.792077 37 H 8.013057 6.073886 7.584595 6.659334 5.892318 38 H 10.423752 9.272471 10.801423 2.431589 2.719732 39 O 5.823010 5.966552 6.690474 2.487689 3.873624 40 O 4.903865 6.056643 6.269169 4.229756 5.333977 41 C 5.950091 6.978328 7.286130 3.459009 5.058743 42 C 5.846889 7.219973 7.389131 4.080472 5.527984 43 H 5.392085 6.871581 6.876602 4.355868 5.896188 44 H 7.002410 7.919638 8.320368 3.389387 5.127432 45 H 5.804667 7.804303 7.642577 5.134428 6.616382 46 H 6.834582 7.906128 8.276203 3.847740 5.277043 26 27 28 29 30 26 C 0.000000 27 C 1.531953 0.000000 28 H 7.676910 7.284034 0.000000 29 H 3.838577 3.247042 4.275106 0.000000 30 H 5.442715 5.479852 4.285166 4.289017 0.000000 31 H 1.089363 2.188034 8.278746 4.315708 6.355584 32 H 1.093308 2.161031 8.403247 4.761223 5.666888 33 H 2.153706 1.092946 6.841422 2.605543 5.719138 34 H 2.174601 2.813569 6.007125 2.626330 4.487891 35 H 2.219961 3.430174 6.983457 4.129624 4.349886 36 H 6.259046 5.687138 2.472239 2.461052 4.947126 37 H 7.363687 7.208097 2.471834 4.946906 2.478671 38 H 2.187227 1.089417 8.235372 4.180935 6.410445 39 O 4.841142 4.587473 8.317935 6.159627 4.756608 40 O 5.674222 5.928856 8.030371 6.771507 3.828597 41 C 5.202807 5.296200 9.402950 7.175511 5.531335 42 C 5.230044 5.654452 9.007801 7.131536 4.855952 43 H 6.273316 6.289682 10.153488 8.135898 6.266101 44 H 4.795120 4.960308 9.933543 7.272749 6.194450 45 H 6.125502 6.657988 9.911862 8.176996 5.678409 46 H 4.398184 5.053429 8.751210 6.599838 4.691058 31 32 33 34 35 31 H 0.000000 32 H 1.762603 0.000000 33 H 2.466478 3.054094 0.000000 34 H 2.460450 3.064165 2.672660 0.000000 35 H 2.678217 2.474392 3.811363 1.770293 0.000000 36 H 6.676931 7.169524 4.979764 4.680521 6.124521 37 H 8.155694 7.812981 7.128208 5.937246 6.287518 38 H 2.600200 2.478765 1.759097 3.836164 4.310714 39 O 5.876232 4.296778 5.511291 5.880591 5.236056 40 O 6.679712 5.151379 6.758087 6.092970 5.026360 41 C 6.145785 4.413643 6.316070 6.421581 5.421906 42 C 6.152800 4.482699 6.611370 6.074828 4.810378 43 H 7.205712 5.468327 7.305590 7.502020 6.500998 44 H 5.632565 3.884952 6.035194 6.318816 5.308827 45 H 6.979178 5.304609 7.632150 6.982865 5.580084 46 H 5.256113 3.643394 5.992066 5.229333 3.834830 36 37 38 39 40 36 H 0.000000 37 H 4.283693 0.000000 38 H 6.566177 8.177704 0.000000 39 O 7.986647 6.975642 4.746354 0.000000 40 O 8.281027 6.129846 6.418679 2.477723 0.000000 41 C 9.107898 7.893065 5.387257 1.422117 2.355926 42 C 8.945511 7.278817 5.989433 2.375072 1.414850 43 H 9.982064 8.542207 6.301995 2.061817 2.814607 44 H 9.387832 8.594709 4.892273 2.060903 3.288133 45 H 9.959344 8.052337 6.950604 3.297082 2.053085 46 H 8.523260 7.164419 5.462474 2.841200 2.063186 41 42 43 44 45 41 C 0.000000 42 C 1.533079 0.000000 43 H 1.094952 2.174169 0.000000 44 H 1.091673 2.190139 1.775714 0.000000 45 H 2.182796 1.091647 2.396497 2.719972 0.000000 46 H 2.176902 1.093250 3.056381 2.413091 1.780252 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): 0.3068132 0.1665030 0.1215725 Leave Link 202 at Mon Mar 12 07:49:41 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 2309.5847473201 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035222715 Hartrees. Nuclear repulsion after empirical dispersion term = 2309.5812250487 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3705 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20521 GePol: Number of points with low weight = 263 GePol: Fraction of low-weight points (<1% of avg) = 7.10% GePol: Cavity surface area = 404.576 Ang**2 GePol: Cavity volume = 511.197 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085738464 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2309.5726512023 Hartrees. Leave Link 301 at Mon Mar 12 07:49:41 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= 51652 LenP2D= 110045. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.00D-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 07:49:45 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 07:49:45 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.258085 0.000483 0.062872 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= -1555.74671193440 Leave Link 401 at Mon Mar 12 07:49:55 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 2151 653. Iteration 1 A^-1*A deviation from unit magnitude is 1.57D-14 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-06 for 2284 2244. Iteration 2 A*A^-1 deviation from unit magnitude is 1.84D-14 for 2244. Iteration 2 A*A^-1 deviation from orthogonality is 1.96D-14 for 2244 600. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 2652. Iteration 2 A^-1*A deviation from orthogonality is 7.24D-16 for 1824 1744. E= -1556.36568606445 DIIS: error= 2.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36568606445 IErMin= 1 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=2.63D-03 OVMax= 4.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 E= -1556.36590520288 Delta-E= -0.000219138424 Rises=F Damp=F DIIS: error= 8.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36590520288 IErMin= 2 ErrMin= 8.76D-05 ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-02 0.996D+00 Coeff: 0.351D-02 0.996D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=8.74D-06 MaxDP=6.61D-04 DE=-2.19D-04 OVMax= 1.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.93D-06 CP: 1.00D+00 1.10D+00 E= -1556.36591312807 Delta-E= -0.000007925190 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36591312807 IErMin= 3 ErrMin= 6.46D-05 ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-01 0.570D+00 0.502D+00 Coeff: -0.722D-01 0.570D+00 0.502D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=5.61D-04 DE=-7.93D-06 OVMax= 6.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.36D-06 CP: 1.00D+00 1.17D+00 7.68D-01 E= -1556.36592434954 Delta-E= -0.000011221471 Rises=F Damp=F DIIS: error= 9.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36592434954 IErMin= 4 ErrMin= 9.64D-06 ErrMax= 9.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01-0.554D-03 0.105D+00 0.909D+00 Coeff: -0.131D-01-0.554D-03 0.105D+00 0.909D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.07D-04 DE=-1.12D-05 OVMax= 3.42D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.74D-07 CP: 1.00D+00 1.19D+00 8.90D-01 1.14D+00 E= -1556.36592479371 Delta-E= -0.000000444168 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36592479371 IErMin= 5 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-03-0.488D-01-0.404D-02 0.348D+00 0.704D+00 Coeff: 0.696D-03-0.488D-01-0.404D-02 0.348D+00 0.704D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=5.59D-07 MaxDP=3.42D-05 DE=-4.44D-07 OVMax= 9.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.19D+00 9.09D-01 1.22D+00 9.71D-01 E= -1556.36592485699 Delta-E= -0.000000063280 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36592485699 IErMin= 6 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 5.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.211D-01-0.180D-01 0.127D-01 0.333D+00 0.692D+00 Coeff: 0.210D-02-0.211D-01-0.180D-01 0.127D-01 0.333D+00 0.692D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.39D-05 DE=-6.33D-08 OVMax= 4.66D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.19D+00 9.19D-01 1.24D+00 1.08D+00 CP: 9.37D-01 E= -1556.36592487017 Delta-E= -0.000000013185 Rises=F Damp=F DIIS: error= 9.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36592487017 IErMin= 7 ErrMin= 9.27D-07 ErrMax= 9.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-10 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-03-0.149D-02-0.521D-02-0.310D-01 0.420D-01 0.230D+00 Coeff-Com: 0.765D+00 Coeff: 0.542D-03-0.149D-02-0.521D-02-0.310D-01 0.420D-01 0.230D+00 Coeff: 0.765D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=5.76D-06 DE=-1.32D-08 OVMax= 1.32D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 1.19D+00 9.20D-01 1.25D+00 1.11D+00 CP: 1.00D+00 1.03D+00 E= -1556.36592487113 Delta-E= -0.000000000963 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36592487113 IErMin= 8 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 6.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-04 0.232D-02 0.135D-03-0.164D-01-0.260D-01 0.109D-01 Coeff-Com: 0.322D+00 0.707D+00 Coeff: -0.351D-04 0.232D-02 0.135D-03-0.164D-01-0.260D-01 0.109D-01 Coeff: 0.322D+00 0.707D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=1.40D-06 DE=-9.63D-10 OVMax= 4.39D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.19D+00 9.20D-01 1.25D+00 1.12D+00 CP: 1.02D+00 1.11D+00 1.03D+00 E= -1556.36592487105 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36592487113 IErMin= 9 ErrMin= 7.76D-08 ErrMax= 7.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-04 0.103D-02 0.482D-03-0.403D-02-0.138D-01-0.144D-01 Coeff-Com: 0.604D-01 0.260D+00 0.710D+00 Coeff: -0.546D-04 0.103D-02 0.482D-03-0.403D-02-0.138D-01-0.144D-01 Coeff: 0.604D-01 0.260D+00 0.710D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=4.25D-07 DE= 8.46D-11 OVMax= 1.12D-06 Error on total polarization charges = 0.01668 SCF Done: E(RM062X) = -1556.36592487 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0036 KE= 1.550718806173D+03 PE=-8.277851206326D+03 EE= 2.861193824080D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.38 (included in total energy above) Leave Link 502 at Mon Mar 12 08:11:42 2018, MaxMem= 3087007744 cpu: 15614.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 08:11:42 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 0.55269027D+02 Leave Link 801 at Mon Mar 12 08:11:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 08:11:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 08:11:43 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 08:11:43 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 08:11:43 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= 51652 LenP2D= 110045. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 288 Leave Link 701 at Mon Mar 12 08:12:09 2018, MaxMem= 3087007744 cpu: 309.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 08:12:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 08:17:45 2018, MaxMem= 3087007744 cpu: 4023.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.15467204D+00 8.07302163D-01-7.16064046D-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 0.000295612 -0.000052055 0.000196417 2 6 0.000045215 -0.000012057 0.000030967 3 6 0.000020422 0.000009585 0.000008264 4 6 0.000038749 -0.000024454 0.000028877 5 6 -0.000007801 0.000010408 -0.000005058 6 6 0.000004512 -0.000026418 0.000008021 7 6 -0.000016914 -0.000006885 -0.000003760 8 8 0.000341816 -0.000105070 0.000265727 9 14 -0.000424651 -0.000011145 -0.000153261 10 1 -0.000026422 -0.000046635 0.000063790 11 6 0.000197391 0.000074804 -0.000041164 12 6 0.000017166 -0.000009730 0.000045105 13 6 -0.000132512 -0.000035717 -0.000117845 14 6 -0.000114514 -0.000032994 -0.000087962 15 6 -0.000085082 -0.000017717 -0.000064752 16 6 -0.000101414 0.000024078 -0.000042973 17 6 -0.000066629 0.000021540 -0.000022955 18 6 -0.000077103 0.000040324 -0.000012878 19 1 -0.000012126 -0.000003145 -0.000015935 20 1 -0.000006072 -0.000001643 -0.000004645 21 1 -0.000007528 0.000005280 -0.000010515 22 1 -0.000001449 0.000005822 -0.000001084 23 1 -0.000002256 0.000008299 -0.000003780 24 1 0.000002174 0.000003981 0.000005002 25 1 0.000000673 0.000003104 0.000009538 26 6 0.000094430 0.000010419 -0.000030046 27 6 0.000012849 -0.000017991 -0.000030566 28 1 -0.000003723 -0.000003077 0.000006949 29 1 0.000002360 0.000001937 0.000007230 30 1 0.000004707 -0.000003689 0.000004882 31 1 0.000001365 -0.000002407 -0.000006164 32 1 0.000010191 0.000008560 0.000004116 33 1 -0.000000885 -0.000004311 -0.000003540 34 1 0.000011398 -0.000005056 -0.000009131 35 1 0.000020830 0.000008973 -0.000007315 36 1 -0.000001383 0.000001390 0.000007864 37 1 -0.000001388 -0.000005887 0.000004879 38 1 -0.000001950 -0.000000052 0.000002737 39 8 -0.000061837 0.000042394 -0.000023280 40 8 -0.000004687 0.000057419 0.000001417 41 6 0.000020417 0.000029205 0.000007106 42 6 0.000005431 0.000049131 0.000004458 43 1 0.000006572 0.000000117 -0.000004220 44 1 0.000003588 0.000008596 -0.000004211 45 1 -0.000000098 0.000000144 -0.000005399 46 1 0.000000557 0.000002624 -0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424651 RMS 0.000071938 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 08:17:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 1.994769 -0.127655 0.420517 2 6 1.922674 1.666647 0.552051 3 6 2.936035 2.462986 0.020349 4 6 0.833020 2.257983 1.182748 5 6 2.857688 3.842685 0.120961 6 6 0.757575 3.640879 1.282377 7 6 1.767759 4.430923 0.752573 8 8 0.763476 -0.773853 1.002128 9 14 -1.119047 -0.933530 -0.173604 10 1 -0.391249 0.215818 -0.783108 11 6 3.537769 -0.745044 1.151386 12 6 2.380924 -0.610527 -1.293945 13 6 -2.844281 -0.237894 -0.541156 14 6 -4.025767 -0.834102 -0.085677 15 6 -2.962945 0.910018 -1.326543 16 6 -5.269869 -0.312971 -0.412154 17 6 -4.203420 1.442216 -1.659406 18 6 -5.360478 0.827976 -1.201758 19 1 -3.960659 -1.715840 0.540313 20 1 -2.063486 1.402389 -1.684423 21 1 -6.171818 -0.791277 -0.049525 22 1 -4.268323 2.334931 -2.269586 23 1 -6.330570 1.237966 -1.454899 24 1 1.668559 -1.401886 -1.541708 25 1 2.230420 0.208971 -1.994986 26 6 4.035503 -1.772530 0.126949 27 6 3.822647 -1.142692 -1.253223 28 1 1.707300 5.509027 0.829344 29 1 3.787357 2.010068 -0.477245 30 1 0.049582 1.631781 1.591959 31 1 5.078652 -2.033693 0.301145 32 1 3.445063 -2.689088 0.208332 33 1 4.527992 -0.317975 -1.383075 34 1 4.246630 0.080870 1.244636 35 1 3.347324 -1.150634 2.143848 36 1 3.643884 4.460071 -0.293732 37 1 -0.091637 4.099886 1.771741 38 1 4.001109 -1.854417 -2.058474 39 8 -0.628084 -2.241532 -1.084519 40 8 -1.539516 -1.827235 1.181923 41 6 -0.861552 -3.454935 -0.380558 42 6 -0.926796 -3.100474 1.109553 43 1 -1.809443 -3.890165 -0.713723 44 1 -0.058385 -4.161520 -0.598297 45 1 -1.528014 -3.822589 1.665232 46 1 0.075566 -3.058960 1.543998 --------------------------------------------------------------------- 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 FORWARD 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 08:17:45 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.001392 -0.128840 0.425177 2 6 0 1.925572 1.666123 0.553614 3 6 0 2.937331 2.463752 0.020891 4 6 0 0.835248 2.256447 1.184156 5 6 0 2.857299 3.843425 0.120888 6 6 0 0.757748 3.639350 1.282867 7 6 0 1.766813 4.430547 0.752573 8 8 0 0.777779 -0.779060 1.013668 9 14 0 -1.130232 -0.934817 -0.176527 10 1 0 -0.393377 0.219609 -0.760424 11 6 0 3.549492 -0.741088 1.149301 12 6 0 2.381937 -0.610672 -1.291449 13 6 0 -2.851465 -0.240931 -0.547610 14 6 0 -4.032705 -0.835966 -0.090998 15 6 0 -2.967673 0.909053 -1.330153 16 6 0 -5.275986 -0.311656 -0.414809 17 6 0 -4.207432 1.443778 -1.660828 18 6 0 -5.364900 0.830546 -1.202770 19 1 0 -3.968229 -1.718738 0.533649 20 1 0 -2.067504 1.400909 -1.686947 21 1 0 -6.178579 -0.788335 -0.051758 22 1 0 -4.271630 2.337718 -2.269259 23 1 0 -6.334466 1.242783 -1.454251 24 1 0 1.668388 -1.401263 -1.538076 25 1 0 2.230489 0.209583 -1.991452 26 6 0 4.040953 -1.771781 0.125182 27 6 0 3.823495 -1.143811 -1.255158 28 1 0 1.705133 5.508587 0.829336 29 1 0 3.789266 2.011662 -0.476451 30 1 0 0.053310 1.628926 1.594312 31 1 0 5.084262 -2.035120 0.295270 32 1 0 3.448760 -2.686886 0.210695 33 1 0 4.528784 -0.319503 -1.388118 34 1 0 4.259687 0.084244 1.237011 35 1 0 3.363105 -1.144240 2.143550 36 1 0 3.642796 4.461663 -0.293869 37 1 0 -0.091880 4.097468 1.772392 38 1 0 3.999222 -1.856515 -2.060170 39 8 0 -0.630746 -2.239550 -1.085725 40 8 0 -1.540049 -1.824535 1.182018 41 6 0 -0.860468 -3.453347 -0.380385 42 6 0 -0.926104 -3.097986 1.109602 43 1 0 -1.806966 -3.891648 -0.713334 44 1 0 -0.055039 -4.157317 -0.597880 45 1 0 -1.527507 -3.819882 1.665211 46 1 0 0.075766 -3.054725 1.544261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801148 0.000000 3 C 2.785850 1.394153 0.000000 4 C 2.761436 1.390997 2.411413 0.000000 5 C 4.074807 2.407490 1.385605 2.781678 0.000000 6 C 4.059745 2.406085 2.779424 1.388586 2.408310 7 C 4.577142 2.776118 2.402865 2.404327 1.390288 8 O 1.505435 2.740073 4.020584 3.040833 5.146729 9 Si 3.289182 4.078717 5.304179 3.987321 6.230606 10 H 2.694807 3.032594 4.091485 3.072396 4.947287 11 C 1.815439 2.964225 3.452398 4.043953 4.749160 12 C 1.823125 2.965860 3.388625 4.091606 4.696770 13 C 4.950667 5.260193 6.414723 4.777841 7.051159 14 C 6.097278 6.494386 7.712462 5.906437 8.331492 15 C 5.371221 5.297696 6.253918 4.753886 6.681793 16 C 7.327976 7.530730 8.680513 6.819019 9.148880 17 C 6.736026 6.524334 7.410545 5.846622 7.670935 18 C 7.604794 7.545466 8.549372 6.795031 8.856302 19 H 6.178667 6.796660 8.089680 6.268864 8.814526 20 H 4.832920 4.586404 5.393952 4.171468 5.786868 21 H 8.220361 8.489294 9.678904 7.745447 10.155300 22 H 7.259111 6.842877 7.565038 6.165459 7.668219 23 H 8.654486 8.511109 9.467473 7.706718 9.681578 24 H 2.363116 3.721581 4.356481 4.635030 5.627825 25 H 2.450941 2.948193 3.103293 4.027509 4.249668 26 C 2.636108 4.059258 4.378195 5.255910 5.738605 27 C 2.678387 3.843110 3.927862 5.142142 5.263037 28 H 5.659655 3.858645 3.382738 3.385116 2.145263 29 H 2.931070 2.157263 1.085139 3.397611 2.140264 30 H 2.872566 2.142382 3.389715 1.083253 3.864885 31 H 3.626965 4.872707 4.992439 6.104243 6.288646 32 H 2.946944 4.624541 5.179445 5.675791 6.557655 33 H 3.116425 3.806540 3.502076 5.185973 4.732962 34 H 2.409227 2.901287 2.981548 4.055619 4.164596 35 H 2.416217 3.534479 4.207680 4.344556 5.405904 36 H 4.927875 3.388529 2.142056 3.863918 1.082242 37 H 4.904942 3.386292 3.861723 2.143583 3.389641 38 H 3.626725 4.851893 4.911530 6.119872 6.208889 39 O 3.696766 4.947371 6.006399 5.245520 7.115122 40 O 3.998749 4.958842 6.307500 4.721912 7.251788 41 C 4.459992 5.902826 7.042469 6.158327 8.204630 42 C 4.225458 5.580135 6.858888 5.637186 7.967112 43 H 5.473439 6.813650 7.964832 6.955633 9.070979 44 H 4.637260 6.257892 7.292167 6.715998 8.544601 45 H 5.254960 6.576904 7.881791 6.537262 8.963132 46 H 3.677117 5.166195 6.400218 5.377270 7.572805 6 7 8 9 10 6 C 0.000000 7 C 1.387594 0.000000 8 O 4.426648 5.309083 0.000000 9 Si 5.159196 6.167919 2.254181 0.000000 10 H 4.146656 4.968660 2.348691 1.488821 0.000000 11 C 5.196144 5.484629 2.775289 4.867768 4.485110 12 C 5.227598 5.474514 2.813404 3.699115 2.945119 13 C 5.606572 6.696393 3.987303 1.892570 2.509897 14 C 6.698089 7.879225 4.936019 2.905415 3.847996 15 C 5.306709 6.257318 4.729867 2.847262 2.725238 16 C 7.409352 8.570431 6.237555 4.199094 4.923572 17 C 6.175670 7.101894 6.078345 4.162935 4.105647 18 C 7.180153 8.224640 6.725767 4.701287 5.028415 19 H 7.183683 8.411442 4.861894 3.028715 4.267480 20 H 4.670382 5.461864 4.487897 2.935211 2.248692 21 H 8.336561 9.540070 7.037481 5.052013 5.914958 22 H 6.293369 7.069243 6.781478 4.995738 4.669455 23 H 7.970875 8.981238 7.795031 5.784339 6.068346 24 H 5.847628 6.266320 2.773395 3.147008 2.735478 25 H 4.965222 5.055810 3.481167 3.987235 2.898310 26 C 6.434284 6.635828 3.524657 5.247161 4.940974 27 C 6.222460 6.271714 3.815364 5.074104 4.459338 28 H 2.144126 1.082528 6.358338 7.111154 5.907992 29 H 3.864540 3.384055 4.367795 5.742225 4.559232 30 H 2.152913 3.390236 2.580774 3.333080 2.780375 31 H 7.203727 7.281446 4.543081 6.328760 6.016879 32 H 6.957899 7.333515 3.379158 4.918013 4.914550 33 H 6.085014 5.896951 4.477701 5.819882 4.991224 34 H 4.990437 5.033831 3.594281 5.664610 5.065479 35 H 5.514652 5.963323 2.844978 5.061294 4.940072 36 H 3.389070 2.148331 6.114176 7.205384 5.873959 37 H 1.082301 2.146092 5.011237 5.495485 4.641535 38 H 7.203303 7.240326 4.581166 5.541564 5.029370 39 O 6.488421 7.322420 2.919663 1.666870 2.491913 40 O 5.928244 7.088428 2.548272 1.674871 3.044086 41 C 7.462666 8.387013 3.432063 2.541127 3.721990 42 C 6.946730 8.003629 2.879208 2.524895 3.845417 43 H 8.202348 9.174951 4.399052 3.080419 4.347745 44 H 8.061380 8.882245 3.834488 3.423169 4.392991 45 H 7.810808 8.930568 3.871105 3.445784 4.846385 46 H 6.733800 7.714642 2.439878 2.984887 4.031492 11 12 13 14 15 11 C 0.000000 12 C 2.708774 0.000000 13 C 6.640927 5.298915 0.000000 14 C 7.683558 6.529891 1.399246 0.000000 15 C 7.165480 5.561420 1.395831 2.390584 0.000000 16 C 8.973289 7.713734 2.429185 1.387625 2.767001 17 C 8.534656 6.912091 2.432314 2.773469 1.390065 18 C 9.352469 7.880258 2.809743 2.405835 2.401893 19 H 7.605982 6.699508 2.144807 1.083341 3.373450 20 H 6.647037 4.899020 2.146701 3.378266 1.086061 21 H 9.802048 8.651638 3.408110 2.146762 3.850369 22 H 9.073894 7.342961 3.410334 3.856705 2.150187 23 H 10.411862 8.912771 3.892905 3.387885 3.385568 24 H 3.346099 1.093165 4.770373 5.908981 5.184000 25 H 3.536647 1.088925 5.302254 6.628159 5.286536 26 C 1.533845 2.471306 7.092361 8.130587 7.643672 27 C 2.453301 1.537415 6.772807 7.947951 7.095058 28 H 6.523993 6.511615 7.464283 8.603671 6.903204 29 H 3.205962 3.085682 7.012742 8.333114 6.899332 30 H 4.247150 4.331965 4.064716 5.060779 4.265801 31 H 2.181607 3.442280 8.179568 9.203601 8.726043 32 H 2.162696 2.775827 6.800776 7.712927 7.515026 33 H 2.752316 2.168658 7.428372 8.674581 7.596683 34 H 1.092357 3.225208 7.338876 8.448323 7.713973 35 H 1.088946 3.612009 6.832217 7.732157 7.507422 36 H 5.400006 5.321045 8.022107 9.328417 7.575832 37 H 6.087648 6.137873 5.640872 6.583396 5.297355 38 H 3.427410 2.181436 7.199295 8.332527 7.531196 39 O 4.971431 3.431009 3.035726 3.812198 3.928699 40 O 5.203687 4.793066 2.686861 2.968362 3.977640 41 C 5.398522 4.407270 3.783074 4.122804 4.936893 42 C 5.058409 4.784863 3.823104 4.026058 5.116325 43 H 6.487456 5.352189 3.800812 3.831241 4.977393 44 H 5.264589 4.358736 4.812546 5.206739 5.889633 45 H 5.959954 5.858722 4.411160 4.273645 5.780062 46 H 4.192336 4.396938 4.567498 4.947373 5.765095 16 17 18 19 20 16 C 0.000000 17 C 2.403315 0.000000 18 C 1.390472 1.387662 0.000000 19 H 2.142354 3.856743 3.385955 0.000000 20 H 3.852996 2.140517 3.381208 4.275045 0.000000 21 H 1.083376 3.384798 2.146550 2.468603 4.936353 22 H 3.386281 1.083253 2.145742 4.939958 2.464726 23 H 2.148744 2.146473 1.083162 4.280355 4.276227 24 H 7.118518 6.529517 7.386511 6.013675 4.672388 25 H 7.687955 6.563488 7.661433 6.965534 4.470427 26 C 9.446106 9.031363 9.849145 8.019767 7.117796 27 C 9.176014 8.447247 9.398268 8.015070 6.431633 28 H 9.173829 7.594868 8.717734 9.192861 6.118618 29 H 9.358440 8.103853 9.258582 8.666887 6.011661 30 H 6.016961 5.365086 6.149641 5.338974 3.913631 31 H 10.526599 10.112599 10.938061 9.061155 8.178217 32 H 9.063894 8.898442 9.594312 7.486878 7.123221 33 H 9.852965 8.916559 9.962026 8.823281 6.823499 34 H 9.685779 9.051957 9.957017 8.452460 7.093411 35 H 9.048331 8.859130 9.553833 7.527968 7.116320 36 H 10.116515 8.520698 9.754471 9.839200 6.626946 37 H 7.148369 5.980539 6.879616 7.098509 4.810567 38 H 9.545852 8.854410 9.779684 8.380165 6.896032 39 O 5.073969 5.166269 5.643705 3.745986 3.959631 40 O 4.335422 5.087099 5.231267 2.515479 4.348868 41 C 5.419244 6.068240 6.270404 3.674576 5.169897 42 C 5.385995 6.250602 6.362652 3.389480 5.418813 43 H 4.993953 5.926784 5.932753 3.308710 5.387668 44 H 6.486981 7.052978 7.310219 4.747640 6.010820 45 H 5.539425 6.778692 6.676630 3.413556 6.227778 46 H 6.324843 6.989629 7.227888 4.377225 5.906520 21 22 23 24 25 21 H 0.000000 22 H 4.280885 0.000000 23 H 2.473203 2.473542 0.000000 24 H 8.009976 7.056799 8.428741 0.000000 25 H 8.687386 6.847166 8.643757 1.765313 0.000000 26 C 10.268268 9.577075 10.919319 2.921092 3.418146 27 C 10.080478 8.870203 10.436458 2.188792 2.216184 28 H 10.128202 7.441599 9.383336 7.304246 6.025968 29 H 10.362350 8.264292 10.199864 4.156107 2.823562 30 H 6.883977 5.842489 7.088479 4.647835 4.428582 31 H 11.336953 10.641017 12.008032 3.928248 4.290899 32 H 9.816265 9.539457 10.673606 2.807268 3.837078 33 H 10.800616 9.234962 10.975214 3.061790 2.434360 34 H 10.553659 9.495022 10.991869 4.077090 3.815275 35 H 9.797438 9.480828 10.615317 4.061096 4.495987 36 H 11.139143 8.429203 10.547675 6.310328 4.791303 37 H 8.015392 6.074700 7.584876 6.655357 5.888597 38 H 10.428920 9.275899 10.805457 2.431589 2.720643 39 O 5.826969 5.967258 6.692898 2.488647 3.873662 40 O 4.910385 6.057821 6.272543 4.227545 5.331557 41 C 5.957566 6.981426 7.291878 3.456358 5.056343 42 C 5.854208 7.221920 7.393646 4.076819 5.524547 43 H 5.401781 6.877534 6.885463 4.354343 5.895314 44 H 7.010424 7.922034 8.326204 3.383785 5.122059 45 H 5.811260 7.805531 7.646469 5.130742 6.612889 46 H 6.841099 7.907036 8.279537 3.843329 5.272551 26 27 28 29 30 26 C 0.000000 27 C 1.531983 0.000000 28 H 7.678258 7.286081 0.000000 29 H 3.839238 3.250318 4.275181 0.000000 30 H 5.442834 5.479219 4.285496 4.288579 0.000000 31 H 1.089390 2.188103 8.283191 4.318451 6.357926 32 H 1.093353 2.161072 8.401710 4.760721 5.663012 33 H 2.153408 1.092975 6.845199 2.610049 5.720239 34 H 2.174589 2.812345 6.009613 2.621486 4.495254 35 H 2.219707 3.429749 6.981127 4.123801 4.352798 36 H 6.260188 5.690173 2.472282 2.461157 4.947124 37 H 7.364896 7.208830 2.471814 4.946835 2.479213 38 H 2.187392 1.089436 8.237525 4.185097 6.408881 39 O 4.848699 4.590165 8.316094 6.162834 4.755590 40 O 5.680429 5.930499 8.026847 6.772631 3.825594 41 C 5.206457 5.295158 9.400106 7.176042 5.528464 42 C 5.234459 5.654165 9.004168 7.131534 4.851586 43 H 6.276552 6.288583 10.152787 8.137752 6.265987 44 H 4.794867 4.955427 9.927983 7.269781 6.188542 45 H 6.129776 6.657562 9.908026 8.176900 5.673933 46 H 4.402549 5.053099 8.746214 6.598608 4.683972 31 32 33 34 35 31 H 0.000000 32 H 1.762617 0.000000 33 H 2.466920 3.054039 0.000000 34 H 2.461403 3.064324 2.669592 0.000000 35 H 2.678094 2.474474 3.809420 1.770549 0.000000 36 H 6.680801 7.168960 4.984165 4.678242 6.119263 37 H 8.159839 7.810409 7.130848 5.943798 6.288894 38 H 2.599483 2.479789 1.759118 3.834812 4.310829 39 O 5.883049 4.303857 5.513509 5.891643 5.251550 40 O 6.686716 5.155127 6.760285 6.106014 5.042645 41 C 6.148797 4.416593 6.315105 6.430125 5.435145 42 C 6.157704 4.485139 6.611685 6.085659 4.825296 43 H 7.207844 5.470644 7.304607 7.511048 6.514575 44 H 5.631505 3.884916 6.030317 6.322541 5.317686 45 H 6.984096 5.306838 7.632440 6.994081 5.595173 46 H 5.261616 3.645654 5.992466 5.239534 3.849117 36 37 38 39 40 36 H 0.000000 37 H 4.283676 0.000000 38 H 6.570101 8.177748 0.000000 39 O 7.987268 6.972590 4.746879 0.000000 40 O 8.279880 6.125019 6.418436 2.478251 0.000000 41 C 9.106825 7.889233 5.384063 1.422526 2.357109 42 C 8.943873 7.273911 5.987281 2.375628 1.415574 43 H 9.982669 8.540863 6.298218 2.061940 2.817190 44 H 9.383668 8.588424 4.885592 2.060888 3.288642 45 H 9.957611 8.047170 6.948238 3.296859 2.053057 46 H 8.520476 7.157794 5.460873 2.842621 2.062873 41 42 43 44 45 41 C 0.000000 42 C 1.533184 0.000000 43 H 1.094907 2.174607 0.000000 44 H 1.091602 2.190076 1.775714 0.000000 45 H 2.182602 1.091568 2.395981 2.720957 0.000000 46 H 2.177085 1.092951 3.056445 2.412796 1.780612 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): 0.3067578 0.1660719 0.1213557 Leave Link 202 at Mon Mar 12 08:17:46 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 2308.1987102383 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035228280 Hartrees. Nuclear repulsion after empirical dispersion term = 2308.1951874103 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 0.79D-10 GePol: Maximum weight of points = 0.20606 GePol: Number of points with low weight = 265 GePol: Fraction of low-weight points (<1% of avg) = 7.14% GePol: Cavity surface area = 404.791 Ang**2 GePol: Cavity volume = 511.574 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085787908 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2308.1866086195 Hartrees. Leave Link 301 at Mon Mar 12 08:17:46 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= 51628 LenP2D= 109994. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.01D-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 08:17:50 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 08:17:50 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000056 0.000132 0.000007 Rot= 1.000000 -0.000055 0.000024 -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= -1555.74715208125 Leave Link 401 at Mon Mar 12 08:18:00 2018, MaxMem= 3087007744 cpu: 115.1 (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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 1.17D-14 for 2429 1953. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-10 for 2291 2246. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 1831. Iteration 2 A*A^-1 deviation from orthogonality is 1.27D-14 for 2410 378. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 2298. Iteration 2 A^-1*A deviation from orthogonality is 9.60D-16 for 2042 111. E= -1556.36577093604 DIIS: error= 2.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36577093604 IErMin= 1 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.715 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=2.64D-03 OVMax= 4.69D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.84D-05 CP: 1.00D+00 E= -1556.36598854767 Delta-E= -0.000217611627 Rises=F Damp=F DIIS: error= 7.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36598854767 IErMin= 2 ErrMin= 7.60D-05 ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.54D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-03 0.100D+01 Coeff: 0.492D-03 0.100D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=8.85D-06 MaxDP=6.57D-04 DE=-2.18D-04 OVMax= 1.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.97D-06 CP: 1.00D+00 1.10D+00 E= -1556.36599671483 Delta-E= -0.000008167167 Rises=F Damp=F DIIS: error= 6.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36599671483 IErMin= 3 ErrMin= 6.69D-05 ErrMax= 6.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-01 0.571D+00 0.502D+00 Coeff: -0.724D-01 0.571D+00 0.502D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=5.74D-04 DE=-8.17D-06 OVMax= 6.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.37D-06 CP: 1.00D+00 1.18D+00 7.80D-01 E= -1556.36600784006 Delta-E= -0.000011125232 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36600784006 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01-0.793D-02 0.101D+00 0.919D+00 Coeff: -0.125D-01-0.793D-02 0.101D+00 0.919D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.12D-04 DE=-1.11D-05 OVMax= 3.43D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.19D+00 9.09D-01 1.15D+00 E= -1556.36600830574 Delta-E= -0.000000465679 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36600830574 IErMin= 5 ErrMin= 5.05D-06 ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.523D-01-0.613D-02 0.355D+00 0.703D+00 Coeff: 0.101D-02-0.523D-01-0.613D-02 0.355D+00 0.703D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=3.66D-05 DE=-4.66D-07 OVMax= 9.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 1.00D+00 1.20D+00 9.30D-01 1.23D+00 9.63D-01 E= -1556.36600837314 Delta-E= -0.000000067395 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36600837314 IErMin= 6 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-02-0.215D-01-0.189D-01 0.106D-01 0.332D+00 0.696D+00 Coeff: 0.218D-02-0.215D-01-0.189D-01 0.106D-01 0.332D+00 0.696D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.46D-05 DE=-6.74D-08 OVMax= 4.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.20D+00 9.40D-01 1.26D+00 1.07D+00 CP: 9.32D-01 E= -1556.36600838696 Delta-E= -0.000000013822 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36600838696 IErMin= 7 ErrMin= 9.45D-07 ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-10 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-03-0.114D-02-0.528D-02-0.329D-01 0.407D-01 0.230D+00 Coeff-Com: 0.768D+00 Coeff: 0.535D-03-0.114D-02-0.528D-02-0.329D-01 0.407D-01 0.230D+00 Coeff: 0.768D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=6.09D-08 MaxDP=5.68D-06 DE=-1.38D-08 OVMax= 1.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 1.00D+00 1.20D+00 9.42D-01 1.26D+00 1.10D+00 CP: 9.96D-01 1.03D+00 E= -1556.36600838784 Delta-E= -0.000000000876 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36600838784 IErMin= 8 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 7.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-04 0.244D-02 0.116D-03-0.170D-01-0.249D-01 0.141D-01 Coeff-Com: 0.326D+00 0.700D+00 Coeff: -0.378D-04 0.244D-02 0.116D-03-0.170D-01-0.249D-01 0.141D-01 Coeff: 0.326D+00 0.700D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=1.26D-06 DE=-8.76D-10 OVMax= 3.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.20D+00 9.42D-01 1.26D+00 1.11D+00 CP: 1.01D+00 1.11D+00 1.02D+00 E= -1556.36600838780 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 8.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36600838784 IErMin= 9 ErrMin= 8.05D-08 ErrMax= 8.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-04 0.107D-02 0.482D-03-0.420D-02-0.135D-01-0.132D-01 Coeff-Com: 0.623D-01 0.260D+00 0.707D+00 Coeff: -0.560D-04 0.107D-02 0.482D-03-0.420D-02-0.135D-01-0.132D-01 Coeff: 0.623D-01 0.260D+00 0.707D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=4.17D-07 DE= 3.27D-11 OVMax= 9.48D-07 Error on total polarization charges = 0.01668 SCF Done: E(RM062X) = -1556.36600839 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0036 KE= 1.550729825745D+03 PE=-8.275115652609D+03 EE= 2.859833209857D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.38 (included in total energy above) Leave Link 502 at Mon Mar 12 08:39:35 2018, MaxMem= 3087007744 cpu: 15462.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 08:39:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.53693975D+02 Leave Link 801 at Mon Mar 12 08:39:35 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 08:39:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 08:39:36 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 08:39:36 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 08:39:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51628 LenP2D= 109994. LDataN: DoStor=T MaxTD1= 7 Len= 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 08:40:02 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 08:40:02 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 Mon Mar 12 08:45:37 2018, MaxMem= 3087007744 cpu: 4016.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.05805470D+00 7.87743474D-01-1.05315913D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000607379 -0.000101009 0.000410483 2 6 0.000091219 -0.000022827 0.000063587 3 6 0.000046171 0.000020604 0.000020857 4 6 0.000075332 -0.000052505 0.000053456 5 6 -0.000015838 0.000022143 0.000000120 6 6 0.000007073 -0.000055018 0.000018444 7 6 -0.000033501 -0.000013801 0.000001665 8 8 0.000688246 -0.000210408 0.000540550 9 14 -0.000852872 -0.000025810 -0.000309333 10 1 -0.000062201 -0.000110196 0.000126557 11 6 0.000398380 0.000140863 -0.000076294 12 6 0.000036909 -0.000010893 0.000096284 13 6 -0.000256058 -0.000068045 -0.000236691 14 6 -0.000241415 -0.000069943 -0.000182881 15 6 -0.000170044 -0.000031276 -0.000126843 16 6 -0.000205699 0.000048553 -0.000094925 17 6 -0.000131477 0.000053185 -0.000046600 18 6 -0.000155675 0.000085725 -0.000032487 19 1 -0.000022740 -0.000004901 -0.000013402 20 1 -0.000017417 -0.000007727 -0.000007211 21 1 -0.000016233 0.000008008 0.000001804 22 1 -0.000010659 0.000002707 0.000005287 23 1 -0.000008439 0.000009203 0.000009366 24 1 -0.000001367 0.000001262 0.000010438 25 1 -0.000004738 -0.000000775 0.000012103 26 6 0.000189521 0.000021209 -0.000057407 27 6 0.000026106 -0.000034458 -0.000058010 28 1 -0.000006056 -0.000000983 -0.000008389 29 1 0.000003273 0.000004224 -0.000003546 30 1 0.000014028 -0.000002033 0.000004918 31 1 0.000003202 -0.000001700 -0.000021333 32 1 0.000020093 0.000018922 0.000007686 33 1 -0.000004051 -0.000010407 -0.000019398 34 1 0.000024092 0.000000258 -0.000032481 35 1 0.000052090 0.000025294 -0.000018720 36 1 -0.000004548 0.000003543 -0.000009509 37 1 0.000001303 -0.000005333 -0.000003042 38 1 -0.000009660 -0.000005677 -0.000001146 39 8 -0.000126048 0.000091391 -0.000053617 40 8 -0.000010506 0.000107082 -0.000005420 41 6 0.000042377 0.000058379 0.000005072 42 6 0.000009535 0.000095536 0.000000439 43 1 0.000011471 -0.000002593 0.000009854 44 1 0.000004930 0.000015224 0.000005717 45 1 0.000006288 0.000004538 0.000007600 46 1 0.000008223 0.000010466 0.000006398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852872 RMS 0.000145651 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 08:45:37 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 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 2.001392 -0.128840 0.425177 2 6 1.925572 1.666123 0.553614 3 6 2.937331 2.463752 0.020891 4 6 0.835248 2.256447 1.184156 5 6 2.857299 3.843425 0.120888 6 6 0.757748 3.639350 1.282867 7 6 1.766813 4.430547 0.752573 8 8 0.777779 -0.779060 1.013668 9 14 -1.130232 -0.934817 -0.176527 10 1 -0.393377 0.219609 -0.760424 11 6 3.549492 -0.741088 1.149301 12 6 2.381937 -0.610672 -1.291449 13 6 -2.851465 -0.240931 -0.547610 14 6 -4.032705 -0.835966 -0.090998 15 6 -2.967673 0.909053 -1.330153 16 6 -5.275986 -0.311656 -0.414809 17 6 -4.207432 1.443778 -1.660828 18 6 -5.364900 0.830546 -1.202770 19 1 -3.968229 -1.718738 0.533649 20 1 -2.067504 1.400909 -1.686947 21 1 -6.178579 -0.788335 -0.051758 22 1 -4.271630 2.337718 -2.269259 23 1 -6.334466 1.242783 -1.454251 24 1 1.668388 -1.401263 -1.538076 25 1 2.230489 0.209583 -1.991452 26 6 4.040953 -1.771781 0.125182 27 6 3.823495 -1.143811 -1.255158 28 1 1.705133 5.508587 0.829336 29 1 3.789266 2.011662 -0.476451 30 1 0.053310 1.628926 1.594312 31 1 5.084262 -2.035120 0.295270 32 1 3.448760 -2.686886 0.210695 33 1 4.528784 -0.319503 -1.388118 34 1 4.259687 0.084244 1.237011 35 1 3.363105 -1.144240 2.143550 36 1 3.642796 4.461663 -0.293869 37 1 -0.091880 4.097468 1.772392 38 1 3.999222 -1.856515 -2.060170 39 8 -0.630746 -2.239550 -1.085725 40 8 -1.540049 -1.824535 1.182018 41 6 -0.860468 -3.453347 -0.380385 42 6 -0.926104 -3.097986 1.109602 43 1 -1.806966 -3.891648 -0.713334 44 1 -0.055039 -4.157317 -0.597880 45 1 -1.527507 -3.819882 1.665211 46 1 0.075766 -3.054725 1.544261 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 0.53821 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. Point Number 3 in FORWARD 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 08:45:38 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 2.007996 -0.129929 0.429841 2 6 0 1.928447 1.665636 0.555237 3 6 0 2.938558 2.464458 0.021285 4 6 0 0.837509 2.255023 1.185650 5 6 0 2.856871 3.844108 0.120510 6 6 0 0.757990 3.637947 1.283275 7 6 0 1.765903 4.430211 0.752305 8 8 0 0.792123 -0.783954 1.025451 9 14 0 -1.141425 -0.936275 -0.179638 10 1 0 -0.395336 0.222171 -0.737959 11 6 0 3.561282 -0.736889 1.146954 12 6 0 2.382678 -0.610966 -1.288905 13 6 0 -2.858549 -0.243787 -0.554020 14 6 0 -4.039441 -0.837686 -0.096037 15 6 0 -2.972422 0.908156 -1.333830 16 6 0 -5.281949 -0.310330 -0.417109 17 6 0 -4.211534 1.445299 -1.662182 18 6 0 -5.369322 0.833023 -1.203535 19 1 0 -3.975459 -1.721223 0.527636 20 1 0 -2.071619 1.399448 -1.689747 21 1 0 -6.185054 -0.785262 -0.053123 22 1 0 -4.275215 2.340420 -2.268867 23 1 0 -6.338453 1.247447 -1.453040 24 1 0 1.667929 -1.400895 -1.534062 25 1 0 2.230022 0.209817 -1.988072 26 6 0 4.046337 -1.770959 0.123332 27 6 0 3.824050 -1.145094 -1.257227 28 1 0 1.702890 5.508223 0.828478 29 1 0 3.790839 2.013144 -0.476227 30 1 0 0.057049 1.626271 1.596790 31 1 0 5.089825 -2.036388 0.289134 32 1 0 3.452475 -2.684601 0.213219 33 1 0 4.529295 -0.321303 -1.393760 34 1 0 4.272706 0.088001 1.228424 35 1 0 3.379460 -1.137219 2.143190 36 1 0 3.641403 4.463120 -0.294960 37 1 0 -0.092101 4.095326 1.772714 38 1 0 3.996726 -1.859003 -2.061871 39 8 0 -0.633481 -2.237899 -1.086913 40 8 0 -1.540485 -1.821896 1.182030 41 6 0 -0.859360 -3.451963 -0.379964 42 6 0 -0.925174 -3.095447 1.109830 43 1 0 -1.804552 -3.893388 -0.712326 44 1 0 -0.051739 -4.153388 -0.597147 45 1 0 -1.526457 -3.817087 1.665772 46 1 0 0.076299 -3.050177 1.544544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801695 0.000000 3 C 2.786343 1.394111 0.000000 4 C 2.762116 1.391023 2.411227 0.000000 5 C 4.075444 2.407633 1.385623 2.781643 0.000000 6 C 4.060511 2.406246 2.779311 1.388644 2.408282 7 C 4.577933 2.776352 2.402851 2.404402 1.390285 8 O 1.503612 2.740953 4.020910 3.043535 5.147918 9 Si 3.307645 4.090733 5.315225 3.995569 6.239272 10 H 2.695131 3.025874 4.088906 3.058213 4.942899 11 C 1.815310 2.964525 3.450151 4.046230 4.747138 12 C 1.823697 2.964811 3.388781 4.089605 4.696701 13 C 4.966308 5.271782 6.424331 4.788669 7.059172 14 C 6.111380 6.504342 7.720776 5.915421 8.338177 15 C 5.384489 5.306682 6.260839 4.762080 6.686971 16 C 7.341197 7.539212 8.687254 6.826246 9.153621 17 C 6.748367 6.531835 7.415967 5.853088 7.674284 18 C 7.617088 7.552746 8.554685 6.801106 8.859457 19 H 6.192215 6.806445 8.098145 6.277593 8.821530 20 H 4.845091 4.594708 5.400347 4.178869 5.791667 21 H 8.233395 8.497406 9.685377 7.752050 10.159608 22 H 7.270790 6.849549 7.569591 6.170975 7.670518 23 H 8.666350 8.517612 9.471943 7.711831 9.683630 24 H 2.363876 3.719765 4.355979 4.631648 5.626833 25 H 2.451739 2.945977 3.102088 4.024236 4.248191 26 C 2.634723 4.059826 4.379081 5.256770 5.739671 27 C 2.678583 3.844286 3.930338 5.142749 5.265523 28 H 5.660456 3.858888 3.382742 3.385228 2.145267 29 H 2.931254 2.157124 1.085166 3.397425 2.140285 30 H 2.872665 2.142082 3.389376 1.083275 3.864868 31 H 3.626576 4.875460 4.995730 6.107548 6.292437 32 H 2.942752 4.622142 5.178200 5.673055 6.556476 33 H 3.117546 3.809321 3.506175 5.188458 4.737158 34 H 2.411252 2.904765 2.980718 4.061821 4.164181 35 H 2.414770 3.533133 4.203445 4.345769 5.401662 36 H 4.928433 3.388653 2.142114 3.863900 1.082258 37 H 4.905762 3.386482 3.861623 2.143720 3.389591 38 H 3.626758 4.852846 4.914426 6.119825 6.211887 39 O 3.704252 4.949517 6.008305 5.245446 7.115563 40 O 4.002531 4.958754 6.307296 4.719760 7.250321 41 C 4.462446 5.902228 7.041962 6.156314 8.203262 42 C 4.226130 5.578409 6.857544 5.633856 7.964926 43 H 5.477563 6.815038 7.966021 6.955987 9.071457 44 H 4.635238 6.253812 7.288362 6.710951 8.540198 45 H 5.255000 6.574946 7.880261 6.533711 8.960766 46 H 3.674488 5.162177 6.397190 5.371535 7.569056 6 7 8 9 10 6 C 0.000000 7 C 1.387624 0.000000 8 O 4.429542 5.311344 0.000000 9 Si 5.164436 6.174159 2.283430 0.000000 10 H 4.133168 4.959782 2.352012 1.486730 0.000000 11 C 5.197713 5.484347 2.772223 4.890302 4.486370 12 C 5.225800 5.473611 2.813545 3.708855 2.952121 13 C 5.614523 6.703603 4.014215 1.888972 2.513637 14 C 6.704411 7.884950 4.960306 2.900897 3.849008 15 C 5.311965 6.261673 4.754076 2.843700 2.732583 16 C 7.413573 8.573941 6.260962 4.194298 4.926002 17 C 6.178964 7.104168 6.101601 4.158774 4.112615 18 C 7.183020 8.226573 6.748808 4.696158 5.032936 19 H 7.190079 8.417473 4.884274 3.024588 4.265653 20 H 4.675086 5.465868 4.510052 2.932796 2.258719 21 H 8.340060 9.542934 7.060051 5.047475 5.916482 22 H 6.295589 7.070347 6.803834 4.992218 4.678047 23 H 7.972542 8.981877 7.817584 5.779212 6.073153 24 H 5.844254 6.264093 2.774664 3.153222 2.743207 25 H 4.961921 5.053394 3.483742 3.993822 2.907823 26 C 6.435446 6.637055 3.518225 5.263209 4.943971 27 C 6.223532 6.273612 3.812299 5.085346 4.465676 28 H 2.144204 1.082536 6.360801 7.116037 5.899036 29 H 3.864454 3.384061 4.367046 5.754499 4.560717 30 H 2.153242 3.390489 2.583785 3.340461 2.761739 31 H 7.207717 7.285595 4.536629 6.344957 6.020216 32 H 6.955564 7.331827 3.368924 4.931014 4.915252 33 H 6.088096 5.900747 4.475833 5.831753 4.997742 34 H 4.995833 5.036421 3.593878 5.687231 5.067077 35 H 5.514868 5.961074 2.840502 5.086680 4.939437 36 H 3.389071 2.148336 6.115036 7.214028 5.871725 37 H 1.082313 2.146058 5.014741 5.498160 4.625664 38 H 7.203879 7.242263 4.577857 5.549309 5.037284 39 O 6.486875 7.321438 2.934005 1.665947 2.496081 40 O 5.924788 7.085598 2.557909 1.672636 3.029180 41 C 7.459826 8.384671 3.438148 2.539366 3.720583 42 C 6.942746 8.000328 2.880839 2.524187 3.834272 43 H 8.201832 9.174726 4.408080 3.077014 4.350215 44 H 8.055839 8.877106 3.833799 3.422214 4.391287 45 H 7.806570 8.927037 3.871140 3.442800 4.834559 46 H 6.727850 7.709644 2.432617 2.987347 4.017526 11 12 13 14 15 11 C 0.000000 12 C 2.708944 0.000000 13 C 6.659632 5.305219 0.000000 14 C 7.702348 6.535897 1.398917 0.000000 15 C 7.179815 5.566583 1.395723 2.391364 0.000000 16 C 8.990605 7.719904 2.428176 1.387450 2.767490 17 C 8.548091 6.917456 2.431379 2.773887 1.389870 18 C 9.367236 7.885804 2.808090 2.405495 2.401615 19 H 7.625938 6.705103 2.144828 1.083374 3.374133 20 H 6.658858 4.903387 2.146941 3.378906 1.086044 21 H 9.820060 8.658151 3.407305 2.146683 3.850829 22 H 9.085612 7.348370 3.409658 3.857089 2.150104 23 H 10.426040 8.918452 3.891240 3.387432 3.385188 24 H 3.348661 1.093140 4.773719 5.912630 5.186971 25 H 3.535095 1.088955 5.306206 6.631985 5.289719 26 C 1.533748 2.471388 7.104120 8.142415 7.652709 27 C 2.452706 1.537481 6.779674 7.954706 7.100262 28 H 6.523533 6.510753 7.470184 8.608115 6.906138 29 H 3.201578 3.086959 7.022403 8.341765 6.906386 30 H 4.250474 4.329090 4.077231 5.071289 4.275736 31 H 2.181971 3.442482 8.191519 9.215679 8.735226 32 H 2.162702 2.775032 6.809938 7.722405 7.522005 33 H 2.750453 2.168608 7.435820 8.681818 7.602033 34 H 1.092340 3.224547 7.358124 8.467755 7.728497 35 H 1.088948 3.612450 6.854628 7.755253 7.524602 36 H 5.396817 5.321529 8.029412 9.334531 7.580217 37 H 6.090081 6.135734 5.647551 6.588499 5.301407 38 H 3.427144 2.181793 7.202593 8.335921 7.533673 39 O 4.983897 3.432918 3.035027 3.813528 3.928011 40 O 5.215984 4.791981 2.691020 2.974375 3.979092 41 C 5.407881 4.405480 3.784104 4.126496 4.938170 42 C 5.068773 4.782098 3.826004 4.031162 5.117767 43 H 6.497121 5.351601 3.802047 3.835604 4.980463 44 H 5.269561 4.353581 4.813006 5.210255 5.890018 45 H 5.970082 5.855824 4.412530 4.277370 5.780687 46 H 4.201723 4.392900 4.570901 4.952367 5.766119 16 17 18 19 20 16 C 0.000000 17 C 2.403795 0.000000 18 C 1.390452 1.387701 0.000000 19 H 2.142447 3.857188 3.385850 0.000000 20 H 3.853462 2.140584 3.381137 4.275510 0.000000 21 H 1.083349 3.385153 2.146559 2.468929 4.936785 22 H 3.386590 1.083218 2.145751 4.940367 2.465085 23 H 2.148493 2.146316 1.083150 4.280166 4.276098 24 H 7.123042 6.533401 7.390707 6.016730 4.674439 25 H 7.692086 6.567059 7.665110 6.968910 4.473067 26 C 9.457401 9.040178 9.858801 8.032133 7.125176 27 C 9.182692 8.452499 9.403931 8.021845 6.435889 28 H 9.175784 7.595469 8.717956 9.197774 6.121308 29 H 9.365762 8.109680 9.264460 8.675749 6.018111 30 H 6.025870 5.373495 6.157643 5.348825 3.922245 31 H 10.538110 10.121515 10.947847 9.073896 8.185794 32 H 9.073292 8.905630 9.602342 7.496743 7.128558 33 H 9.859740 8.921605 9.967511 8.830763 6.827932 34 H 9.703498 9.065329 9.971870 8.473289 7.105355 35 H 9.069669 8.875441 9.572023 7.552875 7.130242 36 H 10.120620 8.523213 9.756858 9.845778 6.630998 37 H 7.151199 5.982548 6.881115 7.103727 4.814030 38 H 9.549735 8.857410 9.782976 8.383333 6.897883 39 O 5.076654 5.167141 5.645561 3.747338 3.957517 40 O 4.340579 5.089068 5.234454 2.523384 4.348133 41 C 5.424991 6.071600 6.275280 3.678215 5.169264 42 C 5.391652 6.253207 6.366710 3.395833 5.418123 43 H 5.001775 5.932738 5.940357 3.311894 5.388951 44 H 6.492812 7.055742 7.314964 4.751436 6.008967 45 H 5.544318 6.780681 6.680124 3.418422 6.226472 46 H 6.329745 6.991274 7.230904 4.383716 5.905367 21 22 23 24 25 21 H 0.000000 22 H 4.280992 0.000000 23 H 2.472894 2.473280 0.000000 24 H 8.015082 7.061044 8.433412 0.000000 25 H 8.691819 6.851016 8.647641 1.765352 0.000000 26 C 10.280277 9.585108 10.928843 2.922452 3.417676 27 C 10.087691 8.875264 10.442177 2.188818 2.216042 28 H 10.129405 7.440851 9.382043 7.301967 6.023614 29 H 10.369596 8.269334 10.205048 4.157093 2.823794 30 H 6.892137 5.849942 7.095591 4.643372 4.424861 31 H 11.349245 10.649122 12.017666 3.929029 4.290639 32 H 9.826514 9.546139 10.681746 2.808112 3.836369 33 H 10.807860 9.239587 10.980548 3.061473 2.433506 34 H 10.572119 9.506387 11.005965 4.078357 3.812249 35 H 9.819755 9.494960 10.632843 4.064609 4.494780 36 H 11.142857 8.430599 10.548897 6.310043 4.790533 37 H 8.017350 6.075567 7.585039 6.651385 5.884977 38 H 10.433438 9.279171 10.809100 2.431407 2.721527 39 O 5.830852 5.968269 6.695401 2.489379 3.873377 40 O 4.916526 6.059068 6.275743 4.224727 5.328614 41 C 5.964992 6.984820 7.297699 3.453407 5.053606 42 C 5.861378 7.224059 7.398151 4.072574 5.520601 43 H 5.411450 6.883848 6.894426 4.352689 5.894201 44 H 7.018390 7.924768 8.332128 3.378060 5.116509 45 H 5.817996 7.807173 7.650608 5.126503 6.608909 46 H 6.847402 7.907990 8.282761 3.838129 5.267396 26 27 28 29 30 26 C 0.000000 27 C 1.532013 0.000000 28 H 7.679549 7.288080 0.000000 29 H 3.839816 3.253541 4.275203 0.000000 30 H 5.443039 5.478702 4.285866 4.288154 0.000000 31 H 1.089408 2.188111 8.287544 4.321095 6.360336 32 H 1.093386 2.161102 8.400116 4.760108 5.659223 33 H 2.153212 1.092998 6.849108 2.614733 5.721662 34 H 2.174444 2.810743 6.011882 2.616143 4.502637 35 H 2.219500 3.429367 6.978629 4.117689 4.355898 36 H 6.261205 5.693100 2.472283 2.461214 4.947123 37 H 7.366169 7.209631 2.471812 4.946761 2.479804 38 H 2.187539 1.089466 8.239650 4.189293 6.407339 39 O 4.856277 4.592691 8.314431 6.165947 4.755092 40 O 5.686477 5.931801 8.023411 6.773504 3.822825 41 C 5.210082 5.293918 9.397361 7.176421 5.525923 42 C 5.238642 5.653491 9.000502 7.131203 4.847320 43 H 6.279804 6.287384 10.152168 8.139488 6.266116 44 H 4.794714 4.950482 9.922594 7.266783 6.183013 45 H 6.133661 6.656681 9.904099 8.176393 5.669427 46 H 4.406523 5.052217 8.740982 6.596858 4.676779 31 32 33 34 35 31 H 0.000000 32 H 1.762628 0.000000 33 H 2.467356 3.054030 0.000000 34 H 2.462312 3.064432 2.666311 0.000000 35 H 2.677943 2.474775 3.807605 1.770833 0.000000 36 H 6.684512 7.168253 4.988629 4.675565 6.113672 37 H 8.164024 7.807910 7.133756 5.950332 6.290351 38 H 2.598761 2.480697 1.759126 3.833149 4.310978 39 O 5.889851 4.311023 5.515591 5.902649 5.267709 40 O 6.693600 5.158731 6.762300 6.119072 5.059493 41 C 6.151776 4.419574 6.313986 6.438661 5.449032 42 C 6.162415 4.487373 6.611737 6.096422 4.840699 43 H 7.209980 5.473037 7.303545 7.520042 6.528738 44 H 5.630529 3.885041 6.025391 6.326367 5.327274 45 H 6.988649 5.308691 7.632390 7.005090 5.610495 46 H 5.266808 3.647552 5.992458 5.249564 3.863762 36 37 38 39 40 36 H 0.000000 37 H 4.283644 0.000000 38 H 6.574000 8.177811 0.000000 39 O 7.987833 6.969957 4.746886 0.000000 40 O 8.278580 6.120477 6.417552 2.478672 0.000000 41 C 9.105637 7.885701 5.380326 1.422938 2.358150 42 C 8.941980 7.269157 5.984445 2.376165 1.416247 43 H 9.983178 8.539758 6.294031 2.062127 2.819467 44 H 9.379490 8.582491 4.878492 2.060921 3.289026 45 H 9.955556 8.042083 6.945140 3.296744 2.053045 46 H 8.517240 7.151128 5.458468 2.843968 2.062543 41 42 43 44 45 41 C 0.000000 42 C 1.533271 0.000000 43 H 1.094855 2.174918 0.000000 44 H 1.091522 2.189954 1.775731 0.000000 45 H 2.182514 1.091502 2.395518 2.721892 0.000000 46 H 2.177297 1.092691 3.056480 2.412532 1.780920 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): 0.3066929 0.1656472 0.1211412 Leave Link 202 at Mon Mar 12 08:45:38 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 2306.8255584081 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035232196 Hartrees. Nuclear repulsion after empirical dispersion term = 2306.8220351885 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3707 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-08 GePol: Maximum weight of points = 0.20661 GePol: Number of points with low weight = 265 GePol: Fraction of low-weight points (<1% of avg) = 7.15% GePol: Cavity surface area = 405.001 Ang**2 GePol: Cavity volume = 511.947 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085836870 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2306.8134515015 Hartrees. Leave Link 301 at Mon Mar 12 08:45:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51600 LenP2D= 109926. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.02D-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 08:45:42 2018, MaxMem= 3087007744 cpu: 39.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 08:45:43 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000053 0.000128 0.000003 Rot= 1.000000 -0.000028 -0.000001 -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= -1555.74766268822 Leave Link 401 at Mon Mar 12 08:45:52 2018, MaxMem= 3087007744 cpu: 115.5 (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= 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 1.10D-14 for 3072 2478. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-11 for 2456 2399. E= -1556.36591297309 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36591297309 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.53D-04 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= 0.716 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=2.57D-03 OVMax= 4.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.83D-05 CP: 1.00D+00 E= -1556.36612962010 Delta-E= -0.000216647007 Rises=F Damp=F DIIS: error= 7.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36612962010 IErMin= 2 ErrMin= 7.48D-05 ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.53D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.100D+01 Coeff: -0.499D-02 0.100D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=8.92D-06 MaxDP=6.44D-04 DE=-2.17D-04 OVMax= 1.63D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.97D-06 CP: 1.00D+00 1.10D+00 E= -1556.36613811264 Delta-E= -0.000008492539 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36613811264 IErMin= 3 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-01 0.572D+00 0.501D+00 Coeff: -0.729D-01 0.572D+00 0.501D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=5.79D-04 DE=-8.49D-06 OVMax= 6.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.35D-06 CP: 1.00D+00 1.18D+00 7.95D-01 E= -1556.36614893811 Delta-E= -0.000010825468 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36614893811 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01-0.166D-01 0.981D-01 0.930D+00 Coeff: -0.117D-01-0.166D-01 0.981D-01 0.930D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=1.18D-04 DE=-1.08D-05 OVMax= 3.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.20D+00 9.32D-01 1.16D+00 E= -1556.36614942658 Delta-E= -0.000000488476 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36614942658 IErMin= 5 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.567D-01-0.821D-02 0.362D+00 0.701D+00 Coeff: 0.146D-02-0.567D-01-0.821D-02 0.362D+00 0.701D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=4.04D-05 DE=-4.88D-07 OVMax= 8.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.21D+00 9.56D-01 1.24D+00 9.53D-01 E= -1556.36614949848 Delta-E= -0.000000071902 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36614949848 IErMin= 6 ErrMin= 3.75D-06 ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.218D-01-0.198D-01 0.794D-02 0.329D+00 0.702D+00 Coeff: 0.230D-02-0.218D-01-0.198D-01 0.794D-02 0.329D+00 0.702D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=2.50D-05 DE=-7.19D-08 OVMax= 4.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.21D+00 9.67D-01 1.27D+00 1.06D+00 CP: 9.29D-01 E= -1556.36614951316 Delta-E= -0.000000014678 Rises=F Damp=F DIIS: error= 9.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36614951316 IErMin= 7 ErrMin= 9.82D-07 ErrMax= 9.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-10 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-03-0.788D-03-0.547D-02-0.352D-01 0.400D-01 0.234D+00 Coeff-Com: 0.767D+00 Coeff: 0.541D-03-0.788D-03-0.547D-02-0.352D-01 0.400D-01 0.234D+00 Coeff: 0.767D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=5.62D-06 DE=-1.47D-08 OVMax= 1.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.88D-08 CP: 1.00D+00 1.21D+00 9.68D-01 1.27D+00 1.10D+00 CP: 9.91D-01 1.02D+00 E= -1556.36614951386 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36614951386 IErMin= 8 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 8.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-04 0.259D-02 0.826D-04-0.177D-01-0.240D-01 0.168D-01 Coeff-Com: 0.324D+00 0.698D+00 Coeff: -0.434D-04 0.259D-02 0.826D-04-0.177D-01-0.240D-01 0.168D-01 Coeff: 0.324D+00 0.698D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.19D-06 DE=-6.93D-10 OVMax= 3.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.21D+00 9.69D-01 1.27D+00 1.10D+00 CP: 1.01D+00 1.10D+00 1.01D+00 E= -1556.36614951417 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36614951417 IErMin= 9 ErrMin= 8.65D-08 ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-12 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-04 0.112D-02 0.483D-03-0.437D-02-0.133D-01-0.125D-01 Coeff-Com: 0.632D-01 0.263D+00 0.702D+00 Coeff: -0.596D-04 0.112D-02 0.483D-03-0.437D-02-0.133D-01-0.125D-01 Coeff: 0.632D-01 0.263D+00 0.702D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=3.93D-07 DE=-3.17D-10 OVMax= 9.02D-07 Error on total polarization charges = 0.01667 SCF Done: E(RM062X) = -1556.36614951 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0036 KE= 1.550741839809D+03 PE=-8.272405963717D+03 EE= 2.858484522893D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.39 (included in total energy above) Leave Link 502 at Mon Mar 12 09:07:22 2018, MaxMem= 3087007744 cpu: 15406.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 09:07:22 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 0.48666452D+02 Leave Link 801 at Mon Mar 12 09:07:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 09:07:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 09:07:23 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 09:07:23 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 09:07:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51600 LenP2D= 109926. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 290 Leave Link 701 at Mon Mar 12 09:07:49 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 09:07:49 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 09:13:24 2018, MaxMem= 3087007744 cpu: 4015.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.96111733D+00 7.69622432D-01-1.39638793D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000923112 -0.000137899 0.000624700 2 6 0.000143485 -0.000028697 0.000088625 3 6 0.000064786 0.000034171 0.000015542 4 6 0.000120165 -0.000072240 0.000079429 5 6 -0.000024908 0.000036357 -0.000025211 6 6 0.000014807 -0.000074534 0.000018628 7 6 -0.000049711 -0.000016652 -0.000018505 8 8 0.001033747 -0.000319180 0.000845521 9 14 -0.001316542 -0.000107450 -0.000439181 10 1 -0.000062311 -0.000100620 0.000152802 11 6 0.000623002 0.000228900 -0.000125837 12 6 0.000039978 -0.000023284 0.000142908 13 6 -0.000387254 -0.000118200 -0.000350857 14 6 -0.000358436 -0.000094866 -0.000261394 15 6 -0.000259327 -0.000047998 -0.000195343 16 6 -0.000312012 0.000073831 -0.000118206 17 6 -0.000211965 0.000076959 -0.000067316 18 6 -0.000238403 0.000129496 -0.000035017 19 1 -0.000032947 -0.000009475 -0.000026524 20 1 -0.000021894 -0.000008221 -0.000013732 21 1 -0.000024531 0.000013744 -0.000006020 22 1 -0.000014122 0.000009521 0.000003502 23 1 -0.000012405 0.000017913 0.000006831 24 1 -0.000000738 0.000002854 0.000016955 25 1 -0.000004241 0.000001016 0.000019171 26 6 0.000286703 0.000038266 -0.000096336 27 6 0.000025928 -0.000064652 -0.000103935 28 1 -0.000009902 -0.000003205 -0.000003739 29 1 0.000005279 0.000006198 0.000001592 30 1 0.000018203 -0.000006987 0.000011358 31 1 0.000009643 -0.000004263 -0.000028524 32 1 0.000025941 0.000022904 0.000012489 33 1 -0.000005237 -0.000014833 -0.000024712 34 1 0.000038201 0.000000304 -0.000043314 35 1 0.000076915 0.000036164 -0.000022733 36 1 -0.000006876 0.000004855 -0.000004360 37 1 -0.000000331 -0.000009912 0.000001393 38 1 -0.000013267 -0.000007713 -0.000000014 39 8 -0.000200581 0.000109842 -0.000081693 40 8 -0.000020421 0.000167963 -0.000002812 41 6 0.000063362 0.000075492 0.000024973 42 6 0.000034784 0.000144277 0.000014123 43 1 0.000015980 -0.000005383 0.000006444 44 1 0.000010487 0.000020678 0.000002525 45 1 0.000006946 0.000007366 0.000003633 46 1 0.000006907 0.000017193 0.000002171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316542 RMS 0.000221513 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 09:13:24 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 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 2.007996 -0.129929 0.429841 2 6 1.928447 1.665636 0.555237 3 6 2.938558 2.464458 0.021285 4 6 0.837509 2.255023 1.185650 5 6 2.856871 3.844108 0.120510 6 6 0.757990 3.637947 1.283275 7 6 1.765903 4.430211 0.752305 8 8 0.792123 -0.783954 1.025451 9 14 -1.141425 -0.936275 -0.179638 10 1 -0.395336 0.222171 -0.737959 11 6 3.561282 -0.736889 1.146954 12 6 2.382678 -0.610966 -1.288905 13 6 -2.858549 -0.243787 -0.554020 14 6 -4.039441 -0.837686 -0.096037 15 6 -2.972422 0.908156 -1.333830 16 6 -5.281949 -0.310330 -0.417109 17 6 -4.211534 1.445299 -1.662182 18 6 -5.369322 0.833023 -1.203535 19 1 -3.975459 -1.721223 0.527636 20 1 -2.071619 1.399448 -1.689747 21 1 -6.185054 -0.785262 -0.053123 22 1 -4.275215 2.340420 -2.268867 23 1 -6.338453 1.247447 -1.453040 24 1 1.667929 -1.400895 -1.534062 25 1 2.230022 0.209817 -1.988072 26 6 4.046337 -1.770959 0.123332 27 6 3.824050 -1.145094 -1.257227 28 1 1.702890 5.508223 0.828478 29 1 3.790839 2.013144 -0.476227 30 1 0.057049 1.626271 1.596790 31 1 5.089825 -2.036388 0.289134 32 1 3.452475 -2.684601 0.213219 33 1 4.529295 -0.321303 -1.393760 34 1 4.272706 0.088001 1.228424 35 1 3.379460 -1.137219 2.143190 36 1 3.641403 4.463120 -0.294960 37 1 -0.092101 4.095326 1.772714 38 1 3.996726 -1.859003 -2.061871 39 8 -0.633481 -2.237899 -1.086913 40 8 -1.540485 -1.821896 1.182030 41 6 -0.859360 -3.451963 -0.379964 42 6 -0.925174 -3.095447 1.109830 43 1 -1.804552 -3.893388 -0.712326 44 1 -0.051739 -4.153388 -0.597147 45 1 -1.526457 -3.817087 1.665772 46 1 0.076299 -3.050177 1.544544 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 0.80723 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. Point Number 4 in FORWARD 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 09:13:25 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 2.014620 -0.130938 0.434493 2 6 0 1.931291 1.665199 0.556783 3 6 0 2.939737 2.465185 0.021547 4 6 0 0.839781 2.253661 1.187127 5 6 0 2.856417 3.844811 0.119981 6 6 0 0.758258 3.636602 1.283629 7 6 0 1.764995 4.429912 0.751914 8 8 0 0.806542 -0.788622 1.037481 9 14 0 -1.152591 -0.937856 -0.182816 10 1 0 -0.397183 0.223996 -0.715632 11 6 0 3.573078 -0.732609 1.144504 12 6 0 2.383293 -0.611328 -1.286340 13 6 0 -2.865598 -0.246533 -0.560369 14 6 0 -4.046105 -0.839313 -0.100938 15 6 0 -2.977176 0.907293 -1.337525 16 6 0 -5.287859 -0.308961 -0.419254 17 6 0 -4.215661 1.446818 -1.663499 18 6 0 -5.373741 0.835505 -1.204185 19 1 0 -3.982580 -1.723641 0.521711 20 1 0 -2.075774 1.397975 -1.692723 21 1 0 -6.191456 -0.782215 -0.054402 22 1 0 -4.278837 2.343072 -2.268508 23 1 0 -6.342429 1.252065 -1.451786 24 1 0 1.667327 -1.400579 -1.529990 25 1 0 2.229418 0.209994 -1.984655 26 6 0 4.051661 -1.770119 0.121456 27 6 0 3.824464 -1.146440 -1.259321 28 1 0 1.700699 5.507886 0.827620 29 1 0 3.792384 2.014604 -0.476051 30 1 0 0.060845 1.623704 1.599379 31 1 0 5.095301 -2.037657 0.282959 32 1 0 3.456137 -2.682264 0.215835 33 1 0 4.529641 -0.323175 -1.399476 34 1 0 4.285714 0.091793 1.219706 35 1 0 3.395834 -1.130093 2.142700 36 1 0 3.640047 4.464581 -0.296088 37 1 0 -0.092236 4.093233 1.773101 38 1 0 3.994068 -1.861586 -2.063551 39 8 0 -0.636294 -2.236445 -1.088105 40 8 0 -1.540851 -1.819346 1.182020 41 6 0 -0.858241 -3.450730 -0.379485 42 6 0 -0.924202 -3.092983 1.110094 43 1 0 -1.802099 -3.895333 -0.711246 44 1 0 -0.048413 -4.149576 -0.596394 45 1 0 -1.525332 -3.814389 1.666381 46 1 0 0.076905 -3.045708 1.544803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802222 0.000000 3 C 2.786793 1.394065 0.000000 4 C 2.762791 1.391048 2.411044 0.000000 5 C 4.076042 2.407772 1.385641 2.781615 0.000000 6 C 4.061260 2.406396 2.779194 1.388699 2.408256 7 C 4.578692 2.776575 2.402833 2.404475 1.390282 8 O 1.501864 2.741782 4.021182 3.046142 5.149029 9 Si 3.326171 4.102832 5.326312 4.004007 6.248019 10 H 2.695471 3.019586 4.086734 3.044686 4.939075 11 C 1.815190 2.964854 3.447903 4.048523 4.745105 12 C 1.824270 2.963778 3.388971 4.087618 4.696675 13 C 4.981931 5.283266 6.433813 4.799432 7.067067 14 C 6.125429 6.514173 7.728952 5.924313 8.344738 15 C 5.397777 5.315626 6.267692 4.770297 6.692096 16 C 7.354371 7.547588 8.693878 6.833408 9.158266 17 C 6.760717 6.539294 7.421332 5.859570 7.677595 18 C 7.629361 7.559953 8.559917 6.807158 8.862553 19 H 6.205701 6.816109 8.106473 6.286245 8.828417 20 H 4.857360 4.603071 5.406756 4.186430 5.796501 21 H 8.246385 8.505433 9.691751 7.758622 10.163847 22 H 7.282482 6.856200 7.574105 6.176541 7.672806 23 H 8.678192 8.524053 9.476338 7.716942 9.685637 24 H 2.364697 3.717969 4.355504 4.628285 5.625874 25 H 2.452479 2.943707 3.100852 4.020929 4.246707 26 C 2.633333 4.060405 4.379972 5.257626 5.740736 27 C 2.678766 3.845472 3.932836 5.143358 5.268034 28 H 5.661222 3.859116 3.382750 3.385323 2.145287 29 H 2.931362 2.156965 1.085188 3.397230 2.140314 30 H 2.872797 2.141797 3.389050 1.083300 3.864862 31 H 3.626174 4.878225 4.999038 6.110841 6.296237 32 H 2.938545 4.619722 5.176934 5.670280 6.555270 33 H 3.118610 3.812086 3.510278 5.190921 4.741364 34 H 2.413303 2.908329 2.979971 4.068069 4.163824 35 H 2.413303 3.531808 4.199206 4.346989 5.397410 36 H 4.928951 3.388772 2.142175 3.863882 1.082268 37 H 4.906561 3.386657 3.861521 2.143840 3.389554 38 H 3.626786 4.853803 4.917336 6.119778 6.214904 39 O 3.711982 4.951866 6.010378 5.245620 7.116192 40 O 4.006356 4.958704 6.307104 4.717713 7.248901 41 C 4.465077 5.901764 7.041556 6.154480 8.202016 42 C 4.226917 5.576763 6.856252 5.630645 7.962813 43 H 5.481855 6.816569 7.967319 6.956542 9.072075 44 H 4.633388 6.249852 7.284638 6.706063 8.535892 45 H 5.255152 6.573076 7.878792 6.530289 8.958483 46 H 3.671977 5.158253 6.394221 5.365932 7.565386 6 7 8 9 10 6 C 0.000000 7 C 1.387653 0.000000 8 O 4.432328 5.313499 0.000000 9 Si 5.169862 6.180531 2.312919 0.000000 10 H 4.120433 4.951609 2.355367 1.484734 0.000000 11 C 5.199286 5.484059 2.769173 4.912825 4.487558 12 C 5.224020 5.472738 2.813844 3.718449 2.958804 13 C 5.622402 6.710709 4.041236 1.885435 2.517653 14 C 6.710645 7.890563 4.984651 2.896350 3.850079 15 C 5.317240 6.266003 4.778420 2.840253 2.740439 16 C 7.417736 8.577371 6.284415 4.189493 4.928548 17 C 6.182280 7.106428 6.124949 4.154695 4.120014 18 C 7.185873 8.228465 6.771909 4.691067 5.037733 19 H 7.196407 8.423410 4.906727 3.020374 4.263729 20 H 4.679943 5.469955 4.532434 2.930562 2.269493 21 H 8.343548 9.545759 7.082670 5.042903 5.918047 22 H 6.297875 7.071475 6.826283 4.988789 4.687125 23 H 7.974225 8.982502 7.840194 5.774120 6.078223 24 H 5.840894 6.261888 2.776211 3.159261 2.750387 25 H 4.958592 5.050961 3.486419 4.000271 2.917131 26 C 6.436597 6.638275 3.511871 5.279155 4.946658 27 C 6.224605 6.275522 3.809356 5.096415 4.471689 28 H 2.144259 1.082541 6.363142 7.121084 5.890860 29 H 3.864359 3.384067 4.366246 5.766782 4.562471 30 H 2.153565 3.390741 2.586718 3.348169 2.743766 31 H 7.211692 7.289740 4.530215 6.361027 6.023259 32 H 6.953186 7.330101 3.358770 4.943910 4.915491 33 H 6.091158 5.904538 4.474021 5.843445 5.004062 34 H 5.001270 5.039060 3.593463 5.709851 5.068780 35 H 5.515087 5.958823 2.835938 5.112059 4.938684 36 H 3.389065 2.148331 6.115824 7.222779 5.870077 37 H 1.082329 2.146039 5.018112 5.501075 4.610616 38 H 7.204453 7.244208 4.574710 5.556846 5.044762 39 O 6.485567 7.320668 2.948912 1.665066 2.499937 40 O 5.921452 7.082855 2.567788 1.670493 3.014019 41 C 7.457164 8.382478 3.444722 2.537687 3.718761 42 C 6.938883 7.997126 2.882850 2.523559 3.822745 43 H 8.201524 9.174677 4.417545 3.073722 4.352319 44 H 8.050452 8.872091 3.833602 3.421315 4.389077 45 H 7.802471 8.923620 3.871487 3.439899 4.822371 46 H 6.722033 7.704753 2.425734 2.989877 4.003161 11 12 13 14 15 11 C 0.000000 12 C 2.709114 0.000000 13 C 6.678279 5.311399 0.000000 14 C 7.721041 6.541737 1.398593 0.000000 15 C 7.194135 5.571665 1.395614 2.392152 0.000000 16 C 9.007831 7.725919 2.427171 1.387282 2.767987 17 C 8.561498 6.922746 2.430433 2.774301 1.389673 18 C 9.381945 7.891239 2.806437 2.405159 2.401345 19 H 7.645783 6.710487 2.144853 1.083404 3.374821 20 H 6.670740 4.907721 2.147197 3.379562 1.086029 21 H 9.837985 8.664479 3.406507 2.146614 3.851290 22 H 9.097309 7.353714 3.408964 3.857473 2.150003 23 H 10.440160 8.924003 3.889573 3.386998 3.384798 24 H 3.351267 1.093110 4.776965 5.916124 5.189867 25 H 3.533491 1.088986 5.310009 6.635634 5.292790 26 C 1.533655 2.471465 7.115804 8.154120 7.661704 27 C 2.452107 1.537547 6.786405 7.961284 7.105367 28 H 6.523036 6.509957 7.476024 8.612487 6.909112 29 H 3.197104 3.088304 7.031968 8.350297 6.913408 30 H 4.253811 4.326258 4.089788 5.081788 4.285816 31 H 2.182332 3.442688 8.203368 9.227606 8.744346 32 H 2.162696 2.774221 6.819062 7.731782 7.528968 33 H 2.748542 2.168557 7.443086 8.688844 7.607245 34 H 1.092311 3.223949 7.377289 8.487065 7.742999 35 H 1.088946 3.612848 6.876975 7.778234 7.541761 36 H 5.393568 5.322112 8.036657 9.340574 7.584624 37 H 6.092488 6.133622 5.654219 6.593567 5.305572 38 H 3.426870 2.182154 7.205759 8.339141 7.536049 39 O 4.996487 3.434852 3.034477 3.814877 3.927471 40 O 5.228257 4.790722 2.695295 2.980394 3.980666 41 C 5.417317 4.403650 3.785376 4.130322 4.939644 42 C 5.079181 4.779229 3.829065 4.036323 5.119350 43 H 6.506855 5.350975 3.803620 3.840220 4.983798 44 H 5.274618 4.348382 4.813686 5.213910 5.890573 45 H 5.980260 5.852821 4.414105 4.281213 5.781486 46 H 4.211164 4.388736 4.574434 4.957404 5.767273 16 17 18 19 20 16 C 0.000000 17 C 2.404269 0.000000 18 C 1.390430 1.387740 0.000000 19 H 2.142542 3.857627 3.385746 0.000000 20 H 3.853938 2.140644 3.381069 4.275993 0.000000 21 H 1.083316 3.385490 2.146550 2.469275 4.937221 22 H 3.386907 1.083188 2.145776 4.940774 2.465405 23 H 2.148265 2.146135 1.083137 4.280001 4.275943 24 H 7.127410 6.537205 7.394786 6.019577 4.676451 25 H 7.696054 6.570535 7.668665 6.972069 4.475624 26 C 9.468579 9.048943 9.868374 8.044340 7.132568 27 C 9.189206 8.457657 9.409470 8.028399 6.440085 28 H 9.177710 7.596135 8.718204 9.202622 6.124153 29 H 9.372992 8.115491 9.270291 8.684473 6.024599 30 H 6.034791 5.382022 6.165708 5.358673 3.931161 31 H 10.549479 10.130365 10.957532 9.086449 8.193364 32 H 9.082586 8.912783 9.610301 7.506466 7.133932 33 H 9.866323 8.926527 9.972845 8.837996 6.832266 34 H 9.721115 9.078675 9.986662 8.493979 7.117365 35 H 9.090896 8.891708 9.590133 7.577658 7.144235 36 H 10.124691 8.525776 9.759262 9.852276 6.635155 37 H 7.154036 5.984678 6.882683 7.108923 4.817757 38 H 9.553456 8.860318 9.786146 8.386270 6.899654 39 O 5.079332 5.168112 5.647456 3.748614 3.955588 40 O 4.345735 5.091112 5.237677 2.531247 4.347579 41 C 5.430820 6.075108 6.280261 3.681913 5.168841 42 C 5.397331 6.255902 6.370816 3.402200 5.417619 43 H 5.009774 5.938909 5.948146 3.315257 5.390482 44 H 6.498730 7.058633 7.319806 4.755312 6.007283 45 H 5.549280 6.782792 6.683705 3.423385 6.225375 46 H 6.334666 6.993005 7.233968 4.390216 5.904398 21 22 23 24 25 21 H 0.000000 22 H 4.281097 0.000000 23 H 2.472604 2.473003 0.000000 24 H 8.019988 7.065211 8.437940 0.000000 25 H 8.696061 6.854778 8.651383 1.765392 0.000000 26 C 10.292149 9.593095 10.938272 2.923847 3.417180 27 C 10.094709 8.880239 10.447756 2.188855 2.215896 28 H 10.130619 7.440223 9.380811 7.299748 6.021304 29 H 10.376754 8.274382 10.210189 4.158140 2.824069 30 H 6.900340 5.857549 7.102791 4.638968 4.421152 31 H 11.361374 10.657169 12.027190 3.929842 4.290372 32 H 9.836628 9.552789 10.689799 2.808997 3.835642 33 H 10.814890 9.244099 10.985719 3.061155 2.432638 34 H 10.590482 9.517742 11.020005 4.079699 3.809233 35 H 9.841971 9.509059 10.650295 4.068114 4.493486 36 H 11.146556 8.432080 10.550153 6.309852 4.789848 37 H 8.019366 6.076619 7.585318 6.647439 5.881357 38 H 10.437749 9.282355 10.812597 2.431242 2.722435 39 O 5.834651 5.969376 6.697907 2.490102 3.873135 40 O 4.922653 6.060399 6.278986 4.221702 5.325503 41 C 5.972422 6.988349 7.303590 3.450402 5.050852 42 C 5.868531 7.226286 7.402692 4.068206 5.516561 43 H 5.421199 6.890354 6.903528 4.350984 5.893081 44 H 7.026368 7.927605 8.338109 3.372292 5.110933 45 H 5.824765 7.808935 7.654825 5.122142 6.604837 46 H 6.853699 7.909031 8.286027 3.832786 5.262127 26 27 28 29 30 26 C 0.000000 27 C 1.532037 0.000000 28 H 7.680824 7.290114 0.000000 29 H 3.840361 3.256800 4.275245 0.000000 30 H 5.443244 5.478202 4.286211 4.287726 0.000000 31 H 1.089424 2.188132 8.291876 4.323715 6.362726 32 H 1.093419 2.161135 8.398476 4.759447 5.655401 33 H 2.152985 1.093016 6.853039 2.619441 5.723076 34 H 2.174316 2.809190 6.014158 2.610780 4.510035 35 H 2.219273 3.428956 6.976080 4.111475 4.358985 36 H 6.262209 5.696086 2.472301 2.461297 4.947127 37 H 7.367409 7.210431 2.471800 4.946681 2.480360 38 H 2.187678 1.089488 8.241816 4.193529 6.405821 39 O 4.863889 4.595192 8.313015 6.169215 4.754926 40 O 5.692399 5.932921 8.020074 6.774346 3.820237 41 C 5.213687 5.292598 9.394790 7.176873 5.523631 42 C 5.242766 5.652698 8.996936 7.130882 4.843228 43 H 6.283028 6.286097 10.151760 8.141309 6.266524 44 H 4.794552 4.945450 9.917348 7.263836 6.177712 45 H 6.137482 6.655675 9.900284 8.175896 5.665095 46 H 4.410412 5.051191 8.735848 6.595104 4.669759 31 32 33 34 35 31 H 0.000000 32 H 1.762636 0.000000 33 H 2.467794 3.054004 0.000000 34 H 2.463227 3.064530 2.663046 0.000000 35 H 2.677779 2.475011 3.805738 1.771104 0.000000 36 H 6.688211 7.167516 4.993140 4.672879 6.108003 37 H 8.168163 7.805344 7.136641 5.956863 6.291770 38 H 2.598043 2.481629 1.759131 3.831517 4.311092 39 O 5.896653 4.318217 5.517648 5.913784 5.283954 40 O 6.700335 5.162172 6.764134 6.132106 5.076301 41 C 6.154695 4.422533 6.312785 6.447259 5.462960 42 C 6.167033 4.489517 6.611670 6.107212 4.856122 43 H 7.212041 5.475405 7.302390 7.529091 6.542941 44 H 5.629499 3.885176 6.020371 6.330252 5.336924 45 H 6.993098 5.310445 7.632218 7.016126 5.625851 46 H 5.271880 3.649309 5.992314 5.259627 3.878448 36 37 38 39 40 36 H 0.000000 37 H 4.283618 0.000000 38 H 6.577967 8.177876 0.000000 39 O 7.988626 6.967591 4.746816 0.000000 40 O 8.277333 6.116082 6.416450 2.479045 0.000000 41 C 9.104598 7.882371 5.376463 1.423337 2.359167 42 C 8.940162 7.264533 5.981450 2.376684 1.416890 43 H 9.983860 8.538899 6.289706 2.062288 2.821778 44 H 9.375427 8.576732 4.871252 2.060935 3.289392 45 H 9.953581 8.037141 6.941873 3.296587 2.053057 46 H 8.514065 7.144593 5.455871 2.845305 2.062209 41 42 43 44 45 41 C 0.000000 42 C 1.533356 0.000000 43 H 1.094808 2.175259 0.000000 44 H 1.091447 2.189863 1.775738 0.000000 45 H 2.182391 1.091439 2.395050 2.722828 0.000000 46 H 2.177481 1.092438 3.056513 2.412250 1.781239 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): 0.3066176 0.1652251 0.1209265 Leave Link 202 at Mon Mar 12 09:13:25 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 2305.4474197991 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035231333 Hartrees. Nuclear repulsion after empirical dispersion term = 2305.4438966658 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 0.31D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 265 GePol: Fraction of low-weight points (<1% of avg) = 7.14% GePol: Cavity surface area = 405.207 Ang**2 GePol: Cavity volume = 512.322 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085889197 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2305.4353077461 Hartrees. Leave Link 301 at Mon Mar 12 09:13:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51587 LenP2D= 109895. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.03D-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 09:13:29 2018, MaxMem= 3087007744 cpu: 39.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 09:13:30 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000053 0.000122 0.000003 Rot= 1.000000 -0.000019 -0.000009 -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= -1555.74823111349 Leave Link 401 at Mon Mar 12 09:13:39 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3113. Iteration 1 A*A^-1 deviation from orthogonality is 8.70D-15 for 2535 473. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 6.03D-12 for 2412 2400. E= -1556.36611531374 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36611531374 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.52D-04 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= 0.718 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=2.54D-03 OVMax= 4.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.80D-05 CP: 1.00D+00 E= -1556.36632839176 Delta-E= -0.000213078027 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36632839176 IErMin= 2 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-02 0.101D+01 Coeff: -0.975D-02 0.101D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=6.29D-04 DE=-2.13D-04 OVMax= 1.58D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.95D-06 CP: 1.00D+00 1.11D+00 E= -1556.36633705861 Delta-E= -0.000008666844 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36633705861 IErMin= 3 ErrMin= 6.78D-05 ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-01 0.573D+00 0.500D+00 Coeff: -0.730D-01 0.573D+00 0.500D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=5.81D-04 DE=-8.67D-06 OVMax= 6.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.32D-06 CP: 1.00D+00 1.19D+00 8.09D-01 E= -1556.36634748642 Delta-E= -0.000010427818 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36634748642 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01-0.254D-01 0.956D-01 0.941D+00 Coeff: -0.109D-01-0.254D-01 0.956D-01 0.941D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.32D-04 DE=-1.04D-05 OVMax= 3.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.21D+00 9.55D-01 1.16D+00 E= -1556.36634799517 Delta-E= -0.000000508742 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36634799517 IErMin= 5 ErrMin= 4.95D-06 ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-08 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.611D-01-0.103D-01 0.368D+00 0.702D+00 Coeff: 0.195D-02-0.611D-01-0.103D-01 0.368D+00 0.702D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=4.33D-05 DE=-5.09D-07 OVMax= 8.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.21D+00 9.81D-01 1.25D+00 9.47D-01 E= -1556.36634807011 Delta-E= -0.000000074946 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36634807011 IErMin= 6 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 7.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.221D-01-0.207D-01 0.492D-02 0.329D+00 0.707D+00 Coeff: 0.241D-02-0.221D-01-0.207D-01 0.492D-02 0.329D+00 0.707D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=2.54D-05 DE=-7.49D-08 OVMax= 4.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.22D+00 9.93D-01 1.28D+00 1.06D+00 CP: 9.29D-01 E= -1556.36634808551 Delta-E= -0.000000015395 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36634808551 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-10 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-03-0.346D-03-0.564D-02-0.378D-01 0.388D-01 0.236D+00 Coeff-Com: 0.768D+00 Coeff: 0.539D-03-0.346D-03-0.564D-02-0.378D-01 0.388D-01 0.236D+00 Coeff: 0.768D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=5.47D-06 DE=-1.54D-08 OVMax= 1.05D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.01D-08 CP: 1.00D+00 1.22D+00 9.95D-01 1.28D+00 1.09D+00 CP: 9.91D-01 1.01D+00 E= -1556.36634808644 Delta-E= -0.000000000931 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36634808644 IErMin= 8 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 8.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-04 0.278D-02 0.551D-04-0.184D-01-0.235D-01 0.191D-01 Coeff-Com: 0.324D+00 0.696D+00 Coeff: -0.507D-04 0.278D-02 0.551D-04-0.184D-01-0.235D-01 0.191D-01 Coeff: 0.324D+00 0.696D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=1.13D-06 DE=-9.31D-10 OVMax= 3.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.22D+00 9.95D-01 1.29D+00 1.10D+00 CP: 1.01D+00 1.09D+00 1.00D+00 E= -1556.36634808670 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36634808670 IErMin= 9 ErrMin= 9.23D-08 ErrMax= 9.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-12 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-04 0.118D-02 0.488D-03-0.447D-02-0.131D-01-0.119D-01 Coeff-Com: 0.632D-01 0.266D+00 0.699D+00 Coeff: -0.635D-04 0.118D-02 0.488D-03-0.447D-02-0.131D-01-0.119D-01 Coeff: 0.632D-01 0.266D+00 0.699D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=3.74D-07 DE=-2.62D-10 OVMax= 9.32D-07 Error on total polarization charges = 0.01666 SCF Done: E(RM062X) = -1556.36634809 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0036 KE= 1.550753989518D+03 PE=-8.269685287211D+03 EE= 2.857129641860D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.39 (included in total energy above) Leave Link 502 at Mon Mar 12 09:35:12 2018, MaxMem= 3087007744 cpu: 15435.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 09:35:12 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 0.46927283D+02 Leave Link 801 at Mon Mar 12 09:35:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 09:35:13 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 09:35:13 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 09:35:13 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 09:35:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51587 LenP2D= 109895. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 291 Leave Link 701 at Mon Mar 12 09:35:39 2018, MaxMem= 3087007744 cpu: 307.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 09:35:39 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 09:41:13 2018, MaxMem= 3087007744 cpu: 4006.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.86503233D+00 7.52478719D-01-1.73990979D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001233385 -0.000170141 0.000840405 2 6 0.000193660 -0.000034393 0.000114397 3 6 0.000084807 0.000048568 0.000013660 4 6 0.000161585 -0.000094618 0.000105479 5 6 -0.000034488 0.000050162 -0.000041197 6 6 0.000020771 -0.000096073 0.000023272 7 6 -0.000065813 -0.000020793 -0.000030348 8 8 0.001381739 -0.000415165 0.001149487 9 14 -0.001768782 -0.000194200 -0.000562207 10 1 -0.000071650 -0.000093285 0.000175586 11 6 0.000835738 0.000307795 -0.000176414 12 6 0.000045525 -0.000034744 0.000189534 13 6 -0.000513696 -0.000162721 -0.000462192 14 6 -0.000475698 -0.000118591 -0.000343051 15 6 -0.000345388 -0.000060732 -0.000263358 16 6 -0.000415386 0.000100605 -0.000150313 17 6 -0.000287945 0.000104847 -0.000089628 18 6 -0.000317313 0.000174525 -0.000042085 19 1 -0.000043013 -0.000012333 -0.000035046 20 1 -0.000027537 -0.000011466 -0.000016553 21 1 -0.000034686 0.000018239 -0.000007143 22 1 -0.000019959 0.000013765 0.000003747 23 1 -0.000019139 0.000025056 0.000008968 24 1 -0.000002251 0.000003120 0.000023537 25 1 -0.000005434 0.000000721 0.000024497 26 6 0.000379267 0.000053872 -0.000131660 27 6 0.000026863 -0.000092116 -0.000143032 28 1 -0.000013140 -0.000003101 -0.000005368 29 1 0.000006959 0.000008895 0.000001338 30 1 0.000024376 -0.000010148 0.000015362 31 1 0.000017492 -0.000006129 -0.000037793 32 1 0.000031707 0.000027437 0.000016734 33 1 -0.000005220 -0.000017568 -0.000033517 34 1 0.000058406 0.000006931 -0.000057069 35 1 0.000101999 0.000046970 -0.000022075 36 1 -0.000008807 0.000007408 -0.000006867 37 1 -0.000000286 -0.000012749 0.000001927 38 1 -0.000018191 -0.000012322 -0.000002700 39 8 -0.000275496 0.000127316 -0.000114074 40 8 -0.000025186 0.000219889 -0.000007470 41 6 0.000083425 0.000089228 0.000034693 42 6 0.000053898 0.000184547 0.000019689 43 1 0.000020462 -0.000009268 0.000008670 44 1 0.000015180 0.000026114 0.000003805 45 1 0.000009168 0.000010877 0.000004967 46 1 0.000008091 0.000025771 0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768782 RMS 0.000296273 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 09:41:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.014620 -0.130938 0.434493 2 6 1.931291 1.665199 0.556783 3 6 2.939737 2.465185 0.021547 4 6 0.839781 2.253661 1.187127 5 6 2.856417 3.844811 0.119981 6 6 0.758258 3.636602 1.283629 7 6 1.764995 4.429912 0.751914 8 8 0.806542 -0.788622 1.037481 9 14 -1.152591 -0.937856 -0.182816 10 1 -0.397183 0.223996 -0.715632 11 6 3.573078 -0.732609 1.144504 12 6 2.383293 -0.611328 -1.286340 13 6 -2.865598 -0.246533 -0.560369 14 6 -4.046105 -0.839313 -0.100938 15 6 -2.977176 0.907293 -1.337525 16 6 -5.287859 -0.308961 -0.419254 17 6 -4.215661 1.446818 -1.663499 18 6 -5.373741 0.835505 -1.204185 19 1 -3.982580 -1.723641 0.521711 20 1 -2.075774 1.397975 -1.692723 21 1 -6.191456 -0.782215 -0.054402 22 1 -4.278837 2.343072 -2.268508 23 1 -6.342429 1.252065 -1.451786 24 1 1.667327 -1.400579 -1.529990 25 1 2.229418 0.209994 -1.984655 26 6 4.051661 -1.770119 0.121456 27 6 3.824464 -1.146440 -1.259321 28 1 1.700699 5.507886 0.827620 29 1 3.792384 2.014604 -0.476051 30 1 0.060845 1.623704 1.599379 31 1 5.095301 -2.037657 0.282959 32 1 3.456137 -2.682264 0.215835 33 1 4.529641 -0.323175 -1.399476 34 1 4.285714 0.091793 1.219706 35 1 3.395834 -1.130093 2.142700 36 1 3.640047 4.464581 -0.296088 37 1 -0.092236 4.093233 1.773101 38 1 3.994068 -1.861586 -2.063551 39 8 -0.636294 -2.236445 -1.088105 40 8 -1.540851 -1.819346 1.182020 41 6 -0.858241 -3.450730 -0.379485 42 6 -0.924202 -3.092983 1.110094 43 1 -1.802099 -3.895333 -0.711246 44 1 -0.048413 -4.149576 -0.596394 45 1 -1.525332 -3.814389 1.666381 46 1 0.076905 -3.045708 1.544803 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 1.07631 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. Point Number 5 in FORWARD 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 09:41:14 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 2.021277 -0.131873 0.439142 2 6 0 1.934131 1.664796 0.558311 3 6 0 2.940890 2.465928 0.021736 4 6 0 0.842068 2.252332 1.188615 5 6 0 2.855944 3.845528 0.119367 6 6 0 0.758543 3.635288 1.283965 7 6 0 1.764087 4.429633 0.751464 8 8 0 0.820995 -0.793070 1.049666 9 14 0 -1.163705 -0.939535 -0.186014 10 1 0 -0.399137 0.225194 -0.693577 11 6 0 3.584887 -0.728277 1.141968 12 6 0 2.383830 -0.611751 -1.283741 13 6 0 -2.872640 -0.249192 -0.566663 14 6 0 -4.052751 -0.840870 -0.105763 15 6 0 -2.981947 0.906463 -1.341225 16 6 0 -5.293754 -0.307555 -0.421332 17 6 0 -4.219811 1.448351 -1.664800 18 6 0 -5.378170 0.838003 -1.204785 19 1 0 -3.989670 -1.725968 0.515883 20 1 0 -2.079950 1.396496 -1.695749 21 1 0 -6.197827 -0.779144 -0.055597 22 1 0 -4.282494 2.345717 -2.268157 23 1 0 -6.346419 1.256680 -1.450475 24 1 0 1.666632 -1.400328 -1.525820 25 1 0 2.228693 0.210082 -1.981221 26 6 0 4.056955 -1.769269 0.119563 27 6 0 3.824789 -1.147839 -1.261426 28 1 0 1.698510 5.507570 0.826691 29 1 0 3.793874 2.016068 -0.475978 30 1 0 0.064679 1.621197 1.602042 31 1 0 5.100729 -2.038912 0.276750 32 1 0 3.459794 -2.679894 0.218519 33 1 0 4.529877 -0.325113 -1.405282 34 1 0 4.298708 0.095630 1.210786 35 1 0 3.412311 -1.122847 2.142140 36 1 0 3.638657 4.466049 -0.297333 37 1 0 -0.092338 4.091178 1.773491 38 1 0 3.991264 -1.864261 -2.065204 39 8 0 -0.639193 -2.235149 -1.089319 40 8 0 -1.541172 -1.816904 1.181977 41 6 0 -0.857119 -3.449618 -0.378988 42 6 0 -0.923184 -3.090587 1.110363 43 1 0 -1.799628 -3.897454 -0.710087 44 1 0 -0.045076 -4.145858 -0.595634 45 1 0 -1.524064 -3.811790 1.667068 46 1 0 0.077600 -3.041247 1.544987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802724 0.000000 3 C 2.787200 1.394019 0.000000 4 C 2.763454 1.391073 2.410868 0.000000 5 C 4.076597 2.407905 1.385657 2.781593 0.000000 6 C 4.061986 2.406537 2.779076 1.388753 2.408231 7 C 4.579413 2.776787 2.402812 2.404549 1.390278 8 O 1.500199 2.742554 4.021400 3.048643 5.150055 9 Si 3.344734 4.114991 5.337419 4.012574 6.256810 10 H 2.696099 3.013937 4.085136 3.031918 4.935914 11 C 1.815086 2.965206 3.445663 4.050835 4.743075 12 C 1.824843 2.962778 3.389202 4.085652 4.696695 13 C 4.997583 5.294711 6.443231 4.810165 7.074889 14 C 6.139496 6.523964 7.737065 5.933175 8.351232 15 C 5.411109 5.324578 6.274519 4.778551 6.697194 16 C 7.367561 7.555938 8.700453 6.840560 9.162862 17 C 6.773098 6.546760 7.426675 5.866087 7.680887 18 C 7.641660 7.567155 8.565118 6.813226 8.865620 19 H 6.219205 6.825723 8.114729 6.294850 8.835226 20 H 4.869675 4.611466 5.413157 4.194068 5.801332 21 H 8.259383 8.513429 9.698073 7.765181 10.168037 22 H 7.294206 6.862871 7.578610 6.182162 7.675089 23 H 8.690056 8.530492 9.480706 7.722077 9.687622 24 H 2.365549 3.716200 4.355065 4.624931 5.624954 25 H 2.453184 2.941460 3.099661 4.017633 4.245278 26 C 2.631954 4.060996 4.380875 5.258484 5.741810 27 C 2.678950 3.846680 3.935364 5.143976 5.270576 28 H 5.661951 3.859334 3.382757 3.385418 2.145307 29 H 2.931415 2.156801 1.085207 3.397035 2.140344 30 H 2.872955 2.141524 3.388736 1.083322 3.864859 31 H 3.625768 4.880991 5.002351 6.114121 6.300037 32 H 2.934351 4.617298 5.175661 5.667489 6.554053 33 H 3.119666 3.814883 3.514422 5.193406 4.745614 34 H 2.415343 2.911912 2.979232 4.074336 4.163472 35 H 2.411889 3.530507 4.194956 4.348240 5.393135 36 H 4.929422 3.388887 2.142235 3.863871 1.082278 37 H 4.907343 3.386822 3.861419 2.143956 3.389518 38 H 3.626812 4.854778 4.920278 6.119732 6.217958 39 O 3.719955 4.954417 6.012617 5.246009 7.116990 40 O 4.010259 4.958722 6.306955 4.715778 7.247545 41 C 4.467878 5.901427 7.041245 6.152792 8.200875 42 C 4.227811 5.575184 6.855001 5.627524 7.960753 43 H 5.486314 6.818242 7.968733 6.957263 9.072824 44 H 4.631700 6.246002 7.280992 6.701299 8.531670 45 H 5.255382 6.571259 7.877352 6.526950 8.956248 46 H 3.669501 5.154326 6.391221 5.360354 7.561697 6 7 8 9 10 6 C 0.000000 7 C 1.387681 0.000000 8 O 4.434992 5.315540 0.000000 9 Si 5.175412 6.186986 2.342519 0.000000 10 H 4.108484 4.944187 2.358915 1.482828 0.000000 11 C 5.200873 5.483779 2.766191 4.935311 4.488961 12 C 5.222262 5.471900 2.814270 3.727928 2.965413 13 C 5.630232 6.717745 4.068325 1.882001 2.521779 14 C 6.716836 7.896116 5.009063 2.891844 3.851093 15 C 5.322535 6.270320 4.802827 2.836940 2.748543 16 C 7.421884 8.580765 6.307910 4.184744 4.931047 17 C 6.185622 7.108686 6.148335 4.150734 4.127583 18 C 7.188736 8.230343 6.795043 4.686070 5.042583 19 H 7.202677 8.429273 4.929272 3.016159 4.261661 20 H 4.684862 5.474066 4.554886 2.928455 2.280665 21 H 8.347019 9.548549 7.105327 5.038365 5.919504 22 H 6.300208 7.072620 6.848762 4.985484 4.696423 23 H 7.975928 8.983122 7.862825 5.769121 6.083340 24 H 5.837546 6.259709 2.777947 3.165156 2.757236 25 H 4.955282 5.048568 3.489155 4.006588 2.926388 26 C 6.437748 6.639497 3.505637 5.295010 4.949327 27 C 6.225687 6.277452 3.806545 5.107345 4.477635 28 H 2.144312 1.082547 6.365360 7.126220 5.883437 29 H 3.864260 3.384071 4.365416 5.779036 4.564638 30 H 2.153877 3.390985 2.589559 3.356102 2.726502 31 H 7.215651 7.293874 4.523897 6.376983 6.026295 32 H 6.950789 7.328358 3.348756 4.956736 4.915567 33 H 6.094242 5.908362 4.472310 5.854998 5.010443 34 H 5.006726 5.041712 3.593081 5.732414 5.070811 35 H 5.515324 5.956563 2.831460 5.137492 4.938181 36 H 3.389060 2.148328 6.116531 7.231557 5.869041 37 H 1.082344 2.146021 5.021352 5.504141 4.596344 38 H 7.205030 7.246173 4.571703 5.564187 5.052010 39 O 6.484457 7.320079 2.964288 1.664238 2.503503 40 O 5.918234 7.080205 2.577902 1.668430 2.998684 41 C 7.454641 8.380408 3.451720 2.536089 3.716578 42 C 6.935110 7.993994 2.885210 2.522988 3.810935 43 H 8.201384 9.174779 4.427370 3.070559 4.354064 44 H 8.045180 8.867174 3.833833 3.420471 4.386461 45 H 7.798464 8.920276 3.872101 3.437095 4.809921 46 H 6.716245 7.699868 2.419149 2.992390 3.988494 11 12 13 14 15 11 C 0.000000 12 C 2.709277 0.000000 13 C 6.696910 5.317530 0.000000 14 C 7.739704 6.547496 1.398275 0.000000 15 C 7.208462 5.576723 1.395505 2.392940 0.000000 16 C 9.025031 7.731855 2.426174 1.387118 2.768483 17 C 8.574903 6.928008 2.429491 2.774714 1.389478 18 C 9.396642 7.896624 2.804795 2.404829 2.401081 19 H 7.665590 6.715774 2.144885 1.083431 3.375508 20 H 6.682640 4.912040 2.147436 3.380208 1.086010 21 H 9.855874 8.670709 3.405717 2.146550 3.851753 22 H 9.109010 7.359046 3.408272 3.857858 2.149901 23 H 10.454265 8.929506 3.887919 3.386574 3.384414 24 H 3.353870 1.093082 4.780176 5.919535 5.192749 25 H 3.531868 1.089016 5.313709 6.639155 5.295782 26 C 1.533566 2.471530 7.127471 8.165784 7.670697 27 C 2.451507 1.537612 6.793071 7.967774 7.110428 28 H 6.522545 6.509199 7.481788 8.616795 6.912071 29 H 3.192625 3.089683 7.041452 8.358749 6.920378 30 H 4.257177 4.323455 4.102375 5.092308 4.295998 31 H 2.182693 3.442886 8.215173 9.239471 8.753441 32 H 2.162688 2.773392 6.828217 7.741156 7.535966 33 H 2.746640 2.168514 7.450256 8.695761 7.612384 34 H 1.092290 3.223323 7.396382 8.506303 7.757457 35 H 1.088950 3.613261 6.899384 7.801264 7.558999 36 H 5.390316 5.322749 8.043820 9.346542 7.588990 37 H 6.094911 6.131526 5.660849 6.598603 5.309774 38 H 3.426595 2.182501 7.208832 8.342237 7.538351 39 O 5.009207 3.436842 3.034054 3.816252 3.927045 40 O 5.240533 4.789342 2.699680 2.986461 3.982350 41 C 5.426824 4.401797 3.786855 4.134281 4.941279 42 C 5.089618 4.776265 3.832274 4.041581 5.121055 43 H 6.516655 5.350350 3.805489 3.845059 4.987368 44 H 5.279749 4.343153 4.814558 5.217699 5.891270 45 H 5.990423 5.849714 4.415917 4.285272 5.782488 46 H 4.220582 4.384387 4.578052 4.962503 5.768490 16 17 18 19 20 16 C 0.000000 17 C 2.404740 0.000000 18 C 1.390406 1.387780 0.000000 19 H 2.142640 3.858063 3.385644 0.000000 20 H 3.854409 2.140713 3.381008 4.276462 0.000000 21 H 1.083285 3.385826 2.146541 2.469621 4.937653 22 H 3.387220 1.083159 2.145802 4.941179 2.465739 23 H 2.148039 2.145958 1.083125 4.279840 4.275800 24 H 7.131691 6.540986 7.398812 6.022320 4.678459 25 H 7.699897 6.573936 7.672125 6.975088 4.478111 26 C 9.479712 9.057698 9.877923 8.056496 7.139961 27 C 9.195633 8.462771 9.414947 8.034851 6.444239 28 H 9.179597 7.596796 8.718437 9.207392 6.127022 29 H 9.380149 8.121253 9.276066 8.693111 6.031047 30 H 6.043751 5.390639 6.173838 5.368519 3.940222 31 H 10.560786 10.139186 10.967175 9.098927 8.200911 32 H 9.091865 8.919957 9.618264 7.516176 7.139338 33 H 9.872801 8.931381 9.978098 8.845109 6.836529 34 H 9.738670 9.091975 10.001403 8.514594 7.129339 35 H 9.112171 8.908038 9.608298 7.602485 7.158311 36 H 10.128704 8.528305 9.761627 9.858690 6.639292 37 H 7.156873 5.986853 6.884279 7.114068 4.821570 38 H 9.557051 8.863153 9.789221 8.389067 6.901353 39 O 5.082005 5.169157 5.649381 3.749885 3.953782 40 O 4.350932 5.093244 5.240966 2.539113 4.347129 41 C 5.436735 6.078742 6.285343 3.685734 5.168558 42 C 5.403077 6.258693 6.375001 3.408654 5.417222 43 H 5.017935 5.945284 5.956110 3.318831 5.392219 44 H 6.504735 7.061636 7.324741 4.759323 6.005718 45 H 5.554426 6.785093 6.687470 3.428570 6.224451 46 H 6.339632 6.994782 7.237076 4.396783 5.903470 21 22 23 24 25 21 H 0.000000 22 H 4.281201 0.000000 23 H 2.472316 2.472729 0.000000 24 H 8.024783 7.069372 8.442414 0.000000 25 H 8.700163 6.858485 8.655033 1.765424 0.000000 26 C 10.303960 9.601080 10.947675 2.925243 3.416675 27 C 10.101623 8.885183 10.453273 2.188903 2.215756 28 H 10.131799 7.439610 9.379575 7.297559 6.019040 29 H 10.383835 8.279390 10.215276 4.159218 2.824383 30 H 6.908573 5.865260 7.110057 4.634586 4.417463 31 H 11.373427 10.665196 12.036671 3.930658 4.290105 32 H 9.846707 9.559464 10.697849 2.809882 3.834896 33 H 10.821804 9.248555 10.990811 3.060848 2.431787 34 H 10.608780 9.529059 11.033996 4.081020 3.806175 35 H 9.864225 9.523218 10.667795 4.071648 4.492189 36 H 11.150198 8.433540 10.551376 6.309710 4.789232 37 H 8.021384 6.077743 7.585636 6.643497 5.877750 38 H 10.441915 9.285482 10.816000 2.431067 2.723345 39 O 5.838403 5.970565 6.700429 2.490840 3.872907 40 O 4.928791 6.061822 6.282287 4.218495 5.322252 41 C 5.979898 6.992000 7.309565 3.447337 5.048048 42 C 5.875721 7.228607 7.407301 4.063691 5.512408 43 H 5.431056 6.897057 6.912784 4.349255 5.891944 44 H 7.034398 7.930548 8.344166 3.366470 5.105299 45 H 5.831688 7.810879 7.659215 5.117638 6.600655 46 H 6.860027 7.910112 8.289331 3.827204 5.256661 26 27 28 29 30 26 C 0.000000 27 C 1.532060 0.000000 28 H 7.682101 7.292171 0.000000 29 H 3.840919 3.260091 4.275287 0.000000 30 H 5.443462 5.477722 4.286545 4.287305 0.000000 31 H 1.089440 2.188154 8.296199 4.326354 6.365108 32 H 1.093450 2.161169 8.396819 4.758782 5.651577 33 H 2.152764 1.093034 6.857005 2.624202 5.724519 34 H 2.174180 2.807605 6.016448 2.605401 4.517459 35 H 2.219064 3.428560 6.973517 4.105231 4.362124 36 H 6.263223 5.699110 2.472320 2.461384 4.947134 37 H 7.368646 7.211234 2.471787 4.946598 2.480898 38 H 2.187817 1.089511 8.244008 4.197804 6.404309 39 O 4.871575 4.597716 8.311778 6.172611 4.755025 40 O 5.698247 5.933919 8.016837 6.775190 3.817820 41 C 5.217303 5.291233 9.392343 7.177386 5.521536 42 C 5.246843 5.651806 8.993445 7.130572 4.839270 43 H 6.286260 6.284778 10.151509 8.143207 6.267144 44 H 4.794407 4.940369 9.912203 7.260936 6.172580 45 H 6.141208 6.654543 9.896550 8.175393 5.660891 46 H 4.414185 5.049988 8.730726 6.593287 4.662811 31 32 33 34 35 31 H 0.000000 32 H 1.762645 0.000000 33 H 2.468240 3.053982 0.000000 34 H 2.464129 3.064621 2.659750 0.000000 35 H 2.677614 2.475272 3.803885 1.771386 0.000000 36 H 6.691916 7.166771 4.997705 4.670188 6.102297 37 H 8.172281 7.802756 7.139544 5.963415 6.293212 38 H 2.597337 2.482561 1.759141 3.829856 4.311221 39 O 5.903504 4.325497 5.519724 5.925021 5.300398 40 O 6.706979 5.165526 6.765869 6.145145 5.093193 41 C 6.157600 4.425520 6.311540 6.455905 5.477041 42 C 6.171586 4.491609 6.611520 6.118024 4.871661 43 H 7.214081 5.477799 7.301203 7.538181 6.557282 44 H 5.628462 3.885357 6.015298 6.334179 5.346730 45 H 6.997426 5.312092 7.631937 7.027147 5.641268 46 H 5.276830 3.650935 5.992015 5.269672 3.893218 36 37 38 39 40 36 H 0.000000 37 H 4.283593 0.000000 38 H 6.581985 8.177936 0.000000 39 O 7.989575 6.965425 4.746687 0.000000 40 O 8.276140 6.111828 6.415159 2.479371 0.000000 41 C 9.103651 7.879191 5.372476 1.423726 2.360147 42 C 8.938387 7.260013 5.978286 2.377189 1.417500 43 H 9.984664 8.538223 6.285273 2.062446 2.824074 44 H 9.371436 8.571099 4.863883 2.060948 3.289715 45 H 9.951643 8.032314 6.938412 3.296431 2.053090 46 H 8.510862 7.138108 5.453031 2.846604 2.061848 41 42 43 44 45 41 C 0.000000 42 C 1.533439 0.000000 43 H 1.094764 2.175598 0.000000 44 H 1.091375 2.189771 1.775742 0.000000 45 H 2.182276 1.091380 2.394606 2.723752 0.000000 46 H 2.177647 1.092201 3.056540 2.411944 1.781563 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): 0.3065338 0.1648039 0.1207110 Leave Link 202 at Mon Mar 12 09:41:15 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 2304.0623290763 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035224475 Hartrees. Nuclear repulsion after empirical dispersion term = 2304.0588066288 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 0.16D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 269 GePol: Fraction of low-weight points (<1% of avg) = 7.24% GePol: Cavity surface area = 405.412 Ang**2 GePol: Cavity volume = 512.701 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085943603 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2304.0502122685 Hartrees. Leave Link 301 at Mon Mar 12 09:41:15 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= 51568 LenP2D= 109834. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.04D-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 09:41:18 2018, MaxMem= 3087007744 cpu: 40.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 09:41:19 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000051 0.000117 0.000002 Rot= 1.000000 -0.000013 -0.000014 -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= -1555.74884406872 Leave Link 401 at Mon Mar 12 09:41:29 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 9.12D-15 for 2032 1479. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 6.70D-10 for 2099 2062. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 447. Iteration 2 A*A^-1 deviation from orthogonality is 1.14D-14 for 2108 665. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 480. Iteration 2 A^-1*A deviation from orthogonality is 8.59D-16 for 1952 171. E= -1556.36637548852 DIIS: error= 2.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36637548852 IErMin= 1 ErrMin= 2.39D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=2.51D-03 OVMax= 4.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 E= -1556.36658339174 Delta-E= -0.000207903213 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36658339174 IErMin= 2 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.101D+01 Coeff: -0.150D-01 0.101D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=8.88D-06 MaxDP=6.10D-04 DE=-2.08D-04 OVMax= 1.51D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.87D-06 CP: 1.00D+00 1.11D+00 E= -1556.36659209883 Delta-E= -0.000008707093 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36659209883 IErMin= 3 ErrMin= 6.64D-05 ErrMax= 6.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-01 0.573D+00 0.500D+00 Coeff: -0.727D-01 0.573D+00 0.500D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=5.76D-04 DE=-8.71D-06 OVMax= 6.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.24D-06 CP: 1.00D+00 1.19D+00 8.22D-01 E= -1556.36660195310 Delta-E= -0.000009854274 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36660195310 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01-0.326D-01 0.952D-01 0.947D+00 Coeff: -0.101D-01-0.326D-01 0.952D-01 0.947D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.42D-04 DE=-9.85D-06 OVMax= 3.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.21D+00 9.74D-01 1.16D+00 E= -1556.36660247019 Delta-E= -0.000000517085 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36660247019 IErMin= 5 ErrMin= 4.84D-06 ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.646D-01-0.111D-01 0.372D+00 0.702D+00 Coeff: 0.235D-02-0.646D-01-0.111D-01 0.372D+00 0.702D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=4.64D-05 DE=-5.17D-07 OVMax= 8.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.01D-07 CP: 1.00D+00 1.22D+00 1.00D+00 1.26D+00 9.40D-01 E= -1556.36660254662 Delta-E= -0.000000076432 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36660254662 IErMin= 6 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.223D-01-0.212D-01 0.284D-02 0.329D+00 0.710D+00 Coeff: 0.249D-02-0.223D-01-0.212D-01 0.284D-02 0.329D+00 0.710D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=2.51D-05 DE=-7.64D-08 OVMax= 4.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.22D+00 1.01D+00 1.28D+00 1.05D+00 CP: 9.32D-01 E= -1556.36660256221 Delta-E= -0.000000015591 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36660256221 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-10 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-03 0.325D-04-0.583D-02-0.400D-01 0.378D-01 0.238D+00 Coeff-Com: 0.769D+00 Coeff: 0.535D-03 0.325D-04-0.583D-02-0.400D-01 0.378D-01 0.238D+00 Coeff: 0.769D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=7.02D-08 MaxDP=5.57D-06 DE=-1.56D-08 OVMax= 9.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.09D-08 CP: 1.00D+00 1.22D+00 1.02D+00 1.29D+00 1.09D+00 CP: 9.94D-01 1.01D+00 E= -1556.36660256329 Delta-E= -0.000000001082 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36660256329 IErMin= 8 ErrMin= 4.07D-07 ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 9.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-04 0.292D-02-0.536D-05-0.190D-01-0.231D-01 0.209D-01 Coeff-Com: 0.322D+00 0.697D+00 Coeff: -0.563D-04 0.292D-02-0.536D-05-0.190D-01-0.231D-01 0.209D-01 Coeff: 0.322D+00 0.697D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=1.07D-06 DE=-1.08D-09 OVMax= 3.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.22D+00 1.02D+00 1.29D+00 1.09D+00 CP: 1.01D+00 1.08D+00 9.95D-01 E= -1556.36660256340 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 9.79D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36660256340 IErMin= 9 ErrMin= 9.79D-08 ErrMax= 9.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-12 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-04 0.123D-02 0.483D-03-0.456D-02-0.131D-01-0.117D-01 Coeff-Com: 0.625D-01 0.269D+00 0.696D+00 Coeff: -0.667D-04 0.123D-02 0.483D-03-0.456D-02-0.131D-01-0.117D-01 Coeff: 0.625D-01 0.269D+00 0.696D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=3.64D-07 DE=-1.09D-10 OVMax= 9.59D-07 Error on total polarization charges = 0.01665 SCF Done: E(RM062X) = -1556.36660256 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0036 KE= 1.550766014301D+03 PE=-8.266949215571D+03 EE= 2.855766386439D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.39 (included in total energy above) Leave Link 502 at Mon Mar 12 10:03:08 2018, MaxMem= 3087007744 cpu: 15515.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 10:03:08 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 0.47148007D+02 Leave Link 801 at Mon Mar 12 10:03:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 10:03:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 10:03:09 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 10:03:09 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 10:03:09 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= 51568 LenP2D= 109834. LDataN: DoStor=T MaxTD1= 7 Len= 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 10:03:35 2018, MaxMem= 3087007744 cpu: 309.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 10:03:35 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 10:09:08 2018, MaxMem= 3087007744 cpu: 3995.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.77080612D+00 7.36471031D-01-2.07997139D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001538714 -0.000193567 0.001044967 2 6 0.000243309 -0.000038672 0.000140040 3 6 0.000104019 0.000063641 0.000011363 4 6 0.000202662 -0.000115553 0.000132979 5 6 -0.000044247 0.000064023 -0.000057828 6 6 0.000026852 -0.000116873 0.000028544 7 6 -0.000081936 -0.000024232 -0.000042166 8 8 0.001710492 -0.000502758 0.001450091 9 14 -0.002193503 -0.000276611 -0.000686060 10 1 -0.000072477 -0.000082320 0.000195386 11 6 0.001042717 0.000385713 -0.000225007 12 6 0.000048151 -0.000046819 0.000238134 13 6 -0.000633969 -0.000204142 -0.000566722 14 6 -0.000590697 -0.000139331 -0.000421722 15 6 -0.000429688 -0.000072131 -0.000327816 16 6 -0.000517429 0.000127384 -0.000181937 17 6 -0.000362460 0.000132879 -0.000111228 18 6 -0.000395776 0.000219571 -0.000049363 19 1 -0.000052568 -0.000015480 -0.000042878 20 1 -0.000033440 -0.000014091 -0.000020660 21 1 -0.000043670 0.000022790 -0.000008533 22 1 -0.000025558 0.000017581 0.000004157 23 1 -0.000024874 0.000031640 0.000011170 24 1 -0.000003606 0.000003231 0.000030163 25 1 -0.000006746 0.000000281 0.000029461 26 6 0.000469776 0.000069130 -0.000166239 27 6 0.000026933 -0.000120337 -0.000181615 28 1 -0.000016358 -0.000003594 -0.000007138 29 1 0.000008647 0.000011346 0.000000918 30 1 0.000029623 -0.000013174 0.000019195 31 1 0.000025113 -0.000007738 -0.000046796 32 1 0.000037584 0.000031392 0.000020607 33 1 -0.000006016 -0.000020962 -0.000042017 34 1 0.000074777 0.000010820 -0.000070467 35 1 0.000126923 0.000058810 -0.000025011 36 1 -0.000011185 0.000009456 -0.000009304 37 1 -0.000000241 -0.000015550 0.000002544 38 1 -0.000023195 -0.000016475 -0.000004503 39 8 -0.000353042 0.000138780 -0.000147174 40 8 -0.000038085 0.000258295 -0.000009618 41 6 0.000102314 0.000099350 0.000043532 42 6 0.000075734 0.000221674 0.000024622 43 1 0.000024602 -0.000013434 0.000010961 44 1 0.000019968 0.000030915 0.000004742 45 1 0.000012027 0.000013954 0.000006417 46 1 0.000009828 0.000031188 0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193503 RMS 0.000368138 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 10:09:09 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 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 2.021277 -0.131873 0.439142 2 6 1.934131 1.664796 0.558311 3 6 2.940890 2.465928 0.021736 4 6 0.842068 2.252332 1.188615 5 6 2.855944 3.845528 0.119367 6 6 0.758543 3.635288 1.283965 7 6 1.764087 4.429633 0.751464 8 8 0.820995 -0.793070 1.049666 9 14 -1.163705 -0.939535 -0.186014 10 1 -0.399137 0.225194 -0.693577 11 6 3.584887 -0.728277 1.141968 12 6 2.383830 -0.611751 -1.283741 13 6 -2.872640 -0.249192 -0.566663 14 6 -4.052751 -0.840870 -0.105763 15 6 -2.981947 0.906463 -1.341225 16 6 -5.293754 -0.307555 -0.421332 17 6 -4.219811 1.448351 -1.664800 18 6 -5.378170 0.838003 -1.204785 19 1 -3.989670 -1.725968 0.515883 20 1 -2.079950 1.396496 -1.695749 21 1 -6.197827 -0.779144 -0.055597 22 1 -4.282494 2.345717 -2.268157 23 1 -6.346419 1.256680 -1.450475 24 1 1.666632 -1.400328 -1.525820 25 1 2.228693 0.210082 -1.981221 26 6 4.056955 -1.769269 0.119563 27 6 3.824789 -1.147839 -1.261426 28 1 1.698510 5.507570 0.826691 29 1 3.793874 2.016068 -0.475978 30 1 0.064679 1.621197 1.602042 31 1 5.100729 -2.038912 0.276750 32 1 3.459794 -2.679894 0.218519 33 1 4.529877 -0.325113 -1.405282 34 1 4.298708 0.095630 1.210786 35 1 3.412311 -1.122847 2.142140 36 1 3.638657 4.466049 -0.297333 37 1 -0.092338 4.091178 1.773491 38 1 3.991264 -1.864261 -2.065204 39 8 -0.639193 -2.235149 -1.089319 40 8 -1.541172 -1.816904 1.181977 41 6 -0.857119 -3.449618 -0.378988 42 6 -0.923184 -3.090587 1.110363 43 1 -1.799628 -3.897454 -0.710087 44 1 -0.045076 -4.145858 -0.595634 45 1 -1.524064 -3.811790 1.667068 46 1 0.077600 -3.041247 1.544987 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 1.34540 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. Point Number 6 in FORWARD 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 10:09:09 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 2.027971 -0.132744 0.443795 2 6 0 1.936978 1.664420 0.559843 3 6 0 2.942028 2.466687 0.021874 4 6 0 0.844375 2.251026 1.190131 5 6 0 2.855447 3.846259 0.118687 6 6 0 0.758843 3.633993 1.284299 7 6 0 1.763171 4.429367 0.750970 8 8 0 0.835465 -0.797334 1.062003 9 14 0 -1.174717 -0.941272 -0.189219 10 1 0 -0.401153 0.225863 -0.671853 11 6 0 3.596714 -0.723914 1.139352 12 6 0 2.384298 -0.612235 -1.281096 13 6 0 -2.879678 -0.251767 -0.572914 14 6 0 -4.059396 -0.842364 -0.110548 15 6 0 -2.986752 0.905666 -1.344935 16 6 0 -5.299656 -0.306116 -0.423378 17 6 0 -4.223999 1.449902 -1.666095 18 6 0 -5.382631 0.840526 -1.205355 19 1 0 -3.996750 -1.728222 0.510106 20 1 0 -2.084168 1.395019 -1.698834 21 1 0 -6.204187 -0.776063 -0.056755 22 1 0 -4.286191 2.348366 -2.267816 23 1 0 -6.350440 1.261306 -1.449128 24 1 0 1.665857 -1.400140 -1.521548 25 1 0 2.227858 0.210088 -1.977752 26 6 0 4.062255 -1.768404 0.117648 27 6 0 3.825039 -1.149281 -1.263542 28 1 0 1.696304 5.507265 0.825701 29 1 0 3.795325 2.017543 -0.475982 30 1 0 0.068541 1.618741 1.604774 31 1 0 5.106152 -2.040117 0.270500 32 1 0 3.463511 -2.677506 0.221254 33 1 0 4.530010 -0.327102 -1.411179 34 1 0 4.311664 0.099501 1.201701 35 1 0 3.428899 -1.115523 2.141499 36 1 0 3.637226 4.467527 -0.298681 37 1 0 -0.092416 4.089141 1.773890 38 1 0 3.988328 -1.867015 -2.066833 39 8 0 -0.642189 -2.233985 -1.090565 40 8 0 -1.541508 -1.814592 1.181889 41 6 0 -0.855993 -3.448607 -0.378484 42 6 0 -0.922133 -3.088260 1.110630 43 1 0 -1.797132 -3.899739 -0.708863 44 1 0 -0.041718 -4.142204 -0.594888 45 1 0 -1.522663 -3.809315 1.667799 46 1 0 0.078361 -3.036809 1.545123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803204 0.000000 3 C 2.787573 1.393976 0.000000 4 C 2.764105 1.391097 2.410701 0.000000 5 C 4.077117 2.408034 1.385672 2.781577 0.000000 6 C 4.062689 2.406669 2.778960 1.388805 2.408207 7 C 4.580102 2.776989 2.402789 2.404623 1.390275 8 O 1.498643 2.743306 4.021606 3.051065 5.151032 9 Si 3.363277 4.127151 5.348489 4.021207 6.265579 10 H 2.697019 3.008884 4.084043 3.019869 4.933322 11 C 1.815003 2.965584 3.443444 4.053173 4.741067 12 C 1.825412 2.961809 3.389477 4.083698 4.696759 13 C 5.013270 5.306137 6.452598 4.820879 7.082640 14 C 6.153608 6.533751 7.745146 5.942037 8.357679 15 C 5.424508 5.333573 6.281352 4.786866 6.702281 16 C 7.380797 7.564299 8.707011 6.847737 9.167429 17 C 6.785538 6.554270 7.432027 5.872669 7.684174 18 C 7.654016 7.574392 8.570323 6.819345 8.868678 19 H 6.232752 6.835322 8.122947 6.303439 8.841982 20 H 4.882069 4.619937 5.419590 4.201813 5.806183 21 H 8.272413 8.521427 9.704373 7.771758 10.172198 22 H 7.305982 6.869591 7.583128 6.187858 7.677375 23 H 8.701971 8.536965 9.485080 7.727263 9.689602 24 H 2.366430 3.714461 4.354666 4.621585 5.624073 25 H 2.453850 2.939232 3.098513 4.014342 4.243898 26 C 2.630602 4.061603 4.381789 5.259353 5.742894 27 C 2.679142 3.847911 3.937922 5.144605 5.273148 28 H 5.662646 3.859542 3.382762 3.385510 2.145326 29 H 2.931428 2.156637 1.085222 3.396844 2.140374 30 H 2.873140 2.141267 3.388438 1.083343 3.864860 31 H 3.625370 4.883747 5.005650 6.117383 6.303820 32 H 2.930208 4.614897 5.174401 5.664718 6.552845 33 H 3.120722 3.817709 3.518606 5.195908 4.749905 34 H 2.417357 2.915490 2.978500 4.080599 4.163134 35 H 2.410530 3.529241 4.190714 4.349543 5.388868 36 H 4.929854 3.388999 2.142292 3.863864 1.082288 37 H 4.908106 3.386978 3.861317 2.144065 3.389482 38 H 3.626837 4.855769 4.923252 6.119682 6.221046 39 O 3.728167 4.957168 6.015019 5.246596 7.117943 40 O 4.014296 4.958864 6.306907 4.713996 7.246299 41 C 4.470831 5.901202 7.041019 6.151229 8.199819 42 C 4.228813 5.573675 6.853800 5.624487 7.958745 43 H 5.490927 6.820048 7.970257 6.958135 9.073688 44 H 4.630145 6.242238 7.277402 6.696630 8.527503 45 H 5.255697 6.569510 7.875959 6.523708 8.954072 46 H 3.667082 5.150416 6.388219 5.354811 7.558013 6 7 8 9 10 6 C 0.000000 7 C 1.387708 0.000000 8 O 4.437561 5.317498 0.000000 9 Si 5.181019 6.193456 2.372152 0.000000 10 H 4.097252 4.937425 2.362713 1.481060 0.000000 11 C 5.202487 5.483522 2.763307 4.957711 4.490599 12 C 5.220518 5.471091 2.814828 3.737252 2.971923 13 C 5.638014 6.724710 4.095471 1.878704 2.526065 14 C 6.723005 7.901623 5.033544 2.887446 3.852131 15 C 5.327862 6.274636 4.827308 2.833783 2.756899 16 C 7.426037 8.584137 6.331458 4.180116 4.933566 17 C 6.189005 7.110950 6.171771 4.146926 4.135328 18 C 7.191629 8.232221 6.818227 4.681226 5.047530 19 H 7.208910 8.435081 4.951913 3.012011 4.259552 20 H 4.689861 5.478213 4.577432 2.926481 2.292194 21 H 8.350497 9.551320 7.128027 5.033925 5.920929 22 H 6.302597 7.073784 6.871279 4.982324 4.705915 23 H 7.977667 8.983747 7.885493 5.764271 6.088539 24 H 5.834205 6.257552 2.779867 3.170887 2.763765 25 H 4.951981 5.046204 3.491958 4.012730 2.935528 26 C 6.438905 6.640726 3.499566 5.310762 4.952012 27 C 6.226778 6.279401 3.803890 5.118106 4.483505 28 H 2.144363 1.082553 6.367484 7.131371 5.876666 29 H 3.864159 3.384074 4.364597 5.791212 4.567156 30 H 2.154173 3.391220 2.592333 3.364189 2.709936 31 H 7.219586 7.297986 4.517716 6.392818 6.029354 32 H 6.948404 7.326623 3.338942 4.969524 4.915570 33 H 6.097342 5.912215 4.470728 5.866371 5.016846 34 H 5.012185 5.044374 3.592741 5.754845 5.073147 35 H 5.515605 5.954328 2.827094 5.162935 4.937972 36 H 3.389055 2.148326 6.117196 7.240295 5.868515 37 H 1.082359 2.146002 5.024478 5.507288 4.582782 38 H 7.205605 7.248155 4.568848 5.571308 5.059017 39 O 6.483520 7.319649 2.980097 1.663466 2.506845 40 O 5.915165 7.077684 2.588279 1.666481 2.983324 41 C 7.452232 8.378434 3.459086 2.534588 3.714118 42 C 6.931416 7.990928 2.887881 2.522492 3.798957 43 H 8.201391 9.175013 4.437504 3.067565 4.355538 44 H 8.039993 8.862324 3.834435 3.419682 4.383506 45 H 7.794560 8.917015 3.872955 3.434422 4.797334 46 H 6.710491 7.695001 2.412853 2.994900 3.973656 11 12 13 14 15 11 C 0.000000 12 C 2.709426 0.000000 13 C 6.715536 5.323617 0.000000 14 C 7.758370 6.553193 1.397971 0.000000 15 C 7.222827 5.581781 1.395397 2.393718 0.000000 16 C 9.042238 7.737735 2.425203 1.386964 2.768973 17 C 8.588338 6.933270 2.428564 2.775122 1.389287 18 C 9.411363 7.901990 2.803188 2.404511 2.400826 19 H 7.685393 6.720982 2.144924 1.083457 3.376187 20 H 6.694594 4.916377 2.147658 3.380838 1.085987 21 H 9.873755 8.676861 3.404947 2.146489 3.852208 22 H 9.120739 7.364387 3.407589 3.858238 2.149799 23 H 10.468390 8.934990 3.886300 3.386163 3.384041 24 H 3.356468 1.093055 4.783362 5.922885 5.195643 25 H 3.530222 1.089045 5.317312 6.642565 5.298721 26 C 1.533483 2.471588 7.139152 8.177460 7.679733 27 C 2.450912 1.537681 6.799686 7.974203 7.115471 28 H 6.522080 6.508472 7.487468 8.621046 6.915011 29 H 3.188156 3.091106 7.050874 8.367153 6.927331 30 H 4.260592 4.320674 4.114987 5.102865 4.306283 31 H 2.183049 3.443078 8.226969 9.251329 8.762554 32 H 2.162677 2.772562 6.837468 7.750612 7.543074 33 H 2.744761 2.168479 7.457334 8.702588 7.617467 34 H 1.092270 3.222668 7.415392 8.525477 7.771880 35 H 1.088952 3.613675 6.921868 7.824378 7.576345 36 H 5.387080 5.323434 8.050898 9.352450 7.593324 37 H 6.097361 6.129436 5.667433 6.603618 5.314016 38 H 3.426319 2.182834 7.211818 8.345228 7.540599 39 O 5.022066 3.438895 3.033728 3.817636 3.926714 40 O 5.252876 4.787892 2.704155 2.992554 3.984140 41 C 5.436393 4.399909 3.788521 4.138368 4.943061 42 C 5.100092 4.773211 3.835622 4.046943 5.122880 43 H 6.526510 5.349719 3.807635 3.850112 4.991161 44 H 5.284930 4.337870 4.815600 5.221616 5.892095 45 H 6.000581 5.846507 4.417967 4.289561 5.783698 46 H 4.230004 4.379888 4.581761 4.967683 5.769789 16 17 18 19 20 16 C 0.000000 17 C 2.405199 0.000000 18 C 1.390382 1.387821 0.000000 19 H 2.142742 3.858493 3.385549 0.000000 20 H 3.854869 2.140785 3.380953 4.276917 0.000000 21 H 1.083254 3.386154 2.146532 2.469963 4.938074 22 H 3.387526 1.083131 2.145829 4.941578 2.466073 23 H 2.147818 2.145785 1.083113 4.279688 4.275665 24 H 7.135912 6.544772 7.402820 6.024979 4.680495 25 H 7.703636 6.577289 7.675519 6.977981 4.480561 26 C 9.490858 9.066490 9.887504 8.068655 7.147403 27 C 9.202004 8.467870 9.420399 8.041230 6.448385 28 H 9.181451 7.597448 8.718656 9.212097 6.129911 29 H 9.387270 8.127001 9.281822 8.701698 6.037494 30 H 6.052769 5.399351 6.182049 5.378387 3.949435 31 H 10.572089 10.148022 10.976831 9.111394 8.208480 32 H 9.101217 8.927228 9.626318 7.525960 7.144854 33 H 9.879196 8.936185 9.983294 8.852124 6.840745 34 H 9.756171 9.105239 10.016107 8.535140 7.141298 35 H 9.133532 8.924462 9.626558 7.627392 7.172509 36 H 10.132673 8.530811 9.763965 9.865040 6.643423 37 H 7.159722 5.989078 6.885911 7.119177 4.825472 38 H 9.560544 8.865937 9.792231 8.391742 6.903006 39 O 5.084665 5.170263 5.651335 3.751136 3.952083 40 O 4.356152 5.095458 5.244312 2.546952 4.346797 41 C 5.442739 6.082500 6.290535 3.689671 5.168409 42 C 5.408902 6.261584 6.379279 3.415201 5.416937 43 H 5.026261 5.951860 5.964262 3.322602 5.394153 44 H 6.510830 7.064745 7.329777 4.763465 6.004260 45 H 5.559775 6.787594 6.691442 3.433993 6.223712 46 H 6.344663 6.996628 7.240256 4.403430 5.902617 21 22 23 24 25 21 H 0.000000 22 H 4.281303 0.000000 23 H 2.472037 2.472463 0.000000 24 H 8.029488 7.073548 8.446867 0.000000 25 H 8.704143 6.862157 8.658620 1.765446 0.000000 26 C 10.315764 9.609099 10.957105 2.926654 3.416159 27 C 10.108462 8.890116 10.458764 2.188964 2.215619 28 H 10.132951 7.439001 9.378331 7.295392 6.016809 29 H 10.390872 8.284384 10.220345 4.160336 2.824741 30 H 6.916855 5.873075 7.117401 4.630221 4.413779 31 H 11.385460 10.673235 12.046162 3.931493 4.289830 32 H 9.856833 9.566229 10.705982 2.810798 3.834145 33 H 10.828620 9.252964 10.995848 3.060549 2.430942 34 H 10.627015 9.540338 11.047947 4.082316 3.803078 35 H 9.886551 9.537463 10.685382 4.075198 4.490877 36 H 11.153796 8.434979 10.552575 6.309612 4.788672 37 H 8.023416 6.078934 7.585997 6.639551 5.874142 38 H 10.445953 9.288568 10.819338 2.430880 2.724251 39 O 5.842099 5.971818 6.702966 2.491610 3.872695 40 O 4.934912 6.063329 6.285636 4.215155 5.318908 41 C 5.987419 6.995765 7.315635 3.444204 5.045180 42 C 5.882953 7.231023 7.411990 4.059040 5.508144 43 H 5.441022 6.903952 6.922209 4.347499 5.890781 44 H 7.042480 7.933583 8.350307 3.360570 5.099582 45 H 5.838781 7.813013 7.663802 5.112995 6.596366 46 H 6.866396 7.911253 8.292697 3.821426 5.251031 26 27 28 29 30 26 C 0.000000 27 C 1.532080 0.000000 28 H 7.683386 7.294248 0.000000 29 H 3.841490 3.263420 4.275328 0.000000 30 H 5.443716 5.477267 4.286862 4.286900 0.000000 31 H 1.089455 2.188178 8.300500 4.328986 6.367500 32 H 1.093479 2.161202 8.395169 4.758123 5.647804 33 H 2.152546 1.093050 6.861003 2.629015 5.725992 34 H 2.174039 2.806008 6.018754 2.600022 4.524892 35 H 2.218867 3.428173 6.970978 4.098973 4.365349 36 H 6.264248 5.702171 2.472341 2.461473 4.947144 37 H 7.369889 7.212039 2.471773 4.946511 2.481408 38 H 2.187954 1.089533 8.246219 4.202124 6.402805 39 O 4.879379 4.600286 8.310690 6.176142 4.755364 40 O 5.704113 5.934863 8.013731 6.776104 3.815607 41 C 5.220957 5.289829 9.389990 7.177956 5.519609 42 C 5.250920 5.650839 8.990019 7.130286 4.835439 43 H 6.289525 6.283431 10.151389 8.145185 6.267955 44 H 4.794291 4.935230 9.907121 7.258066 6.167589 45 H 6.144884 6.653304 9.892903 8.174905 5.656827 46 H 4.417912 5.048659 8.725624 6.591446 4.655942 31 32 33 34 35 31 H 0.000000 32 H 1.762657 0.000000 33 H 2.468685 3.053957 0.000000 34 H 2.465018 3.064704 2.656466 0.000000 35 H 2.677441 2.475547 3.802049 1.771659 0.000000 36 H 6.695606 7.166031 5.002318 4.667511 6.096583 37 H 8.176374 7.800180 7.142457 5.969970 6.294706 38 H 2.596655 2.483479 1.759156 3.828191 4.311352 39 O 5.910458 4.332939 5.521833 5.936354 5.317044 40 O 6.713634 5.168913 6.767567 6.158227 5.110234 41 C 6.160535 4.428588 6.310251 6.464575 5.491256 42 C 6.176135 4.493727 6.611307 6.128845 4.887317 43 H 7.216140 5.480268 7.299980 7.547288 6.571744 44 H 5.627453 3.885622 6.010160 6.338117 5.356659 45 H 7.001692 5.313701 7.631563 7.038143 5.656755 46 H 5.281736 3.652529 5.991611 5.279700 3.908083 36 37 38 39 40 36 H 0.000000 37 H 4.283568 0.000000 38 H 6.586049 8.177983 0.000000 39 O 7.990665 6.963424 4.746520 0.000000 40 O 8.275046 6.107732 6.413737 2.479660 0.000000 41 C 9.102777 7.876128 5.368370 1.424106 2.361080 42 C 8.936656 7.255579 5.974976 2.377691 1.418074 43 H 9.985571 8.537699 6.280732 2.062602 2.826327 44 H 9.367488 8.565554 4.856375 2.060962 3.289998 45 H 9.949754 8.027606 6.934769 3.296281 2.053140 46 H 8.507655 7.131666 5.449998 2.847906 2.061488 41 42 43 44 45 41 C 0.000000 42 C 1.533521 0.000000 43 H 1.094721 2.175931 0.000000 44 H 1.091307 2.189686 1.775742 0.000000 45 H 2.182162 1.091326 2.394166 2.724659 0.000000 46 H 2.177810 1.091980 3.056562 2.411631 1.781879 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): 0.3064420 0.1643826 0.1204943 Leave Link 202 at Mon Mar 12 10:09:10 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 2302.6662236653 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035211808 Hartrees. Nuclear repulsion after empirical dispersion term = 2302.6627024845 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3722 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 = 278 GePol: Fraction of low-weight points (<1% of avg) = 7.47% GePol: Cavity surface area = 405.613 Ang**2 GePol: Cavity volume = 513.082 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0085999582 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2302.6541025263 Hartrees. Leave Link 301 at Mon Mar 12 10:09:10 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= 51554 LenP2D= 109785. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.05D-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 10:09:13 2018, MaxMem= 3087007744 cpu: 40.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 10:09:14 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000050 0.000113 -0.000001 Rot= 1.000000 -0.000010 -0.000018 -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= -1555.74949168203 Leave Link 401 at Mon Mar 12 10:09:24 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= 41559852. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 9.95D-15 for 2555 1827. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-11 for 2566 2537. E= -1556.36668938798 DIIS: error= 2.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36668938798 IErMin= 1 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.721 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=2.46D-03 OVMax= 4.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.67D-05 CP: 1.00D+00 E= -1556.36689083940 Delta-E= -0.000201451420 Rises=F Damp=F DIIS: error= 8.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36689083940 IErMin= 2 ErrMin= 8.35D-05 ErrMax= 8.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.102D+01 Coeff: -0.200D-01 0.102D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=6.12D-04 DE=-2.01D-04 OVMax= 1.44D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.73D-06 CP: 1.00D+00 1.11D+00 E= -1556.36689934743 Delta-E= -0.000008508028 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36689934743 IErMin= 3 ErrMin= 6.45D-05 ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-01 0.572D+00 0.500D+00 Coeff: -0.722D-01 0.572D+00 0.500D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=5.68D-04 DE=-8.51D-06 OVMax= 6.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.12D-06 CP: 1.00D+00 1.19D+00 8.28D-01 E= -1556.36690856342 Delta-E= -0.000009215992 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36690856342 IErMin= 4 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02-0.367D-01 0.964D-01 0.950D+00 Coeff: -0.942D-02-0.367D-01 0.964D-01 0.950D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=1.43D-04 DE=-9.22D-06 OVMax= 3.08D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.21D+00 9.82D-01 1.16D+00 E= -1556.36690906678 Delta-E= -0.000000503363 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36690906678 IErMin= 5 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 3.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.662D-01-0.101D-01 0.376D+00 0.698D+00 Coeff: 0.257D-02-0.662D-01-0.101D-01 0.376D+00 0.698D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=4.65D-05 DE=-5.03D-07 OVMax= 8.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 1.00D+00 1.22D+00 1.01D+00 1.25D+00 9.33D-01 E= -1556.36690914119 Delta-E= -0.000000074414 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36690914119 IErMin= 6 ErrMin= 3.73D-06 ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 7.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.223D-01-0.211D-01 0.270D-02 0.326D+00 0.712D+00 Coeff: 0.248D-02-0.223D-01-0.211D-01 0.270D-02 0.326D+00 0.712D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=2.40D-05 DE=-7.44D-08 OVMax= 3.92D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.22D+00 1.02D+00 1.28D+00 1.05D+00 CP: 9.38D-01 E= -1556.36690915645 Delta-E= -0.000000015254 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36690915645 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-03 0.241D-03-0.594D-02-0.412D-01 0.370D-01 0.241D+00 Coeff-Com: 0.769D+00 Coeff: 0.525D-03 0.241D-03-0.594D-02-0.412D-01 0.370D-01 0.241D+00 Coeff: 0.769D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=5.95D-06 DE=-1.53D-08 OVMax= 9.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.22D+00 1.03D+00 1.29D+00 1.08D+00 CP: 9.99D-01 1.01D+00 E= -1556.36690915739 Delta-E= -0.000000000937 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36690915739 IErMin= 8 ErrMin= 4.06D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-04 0.298D-02-0.973D-04-0.194D-01-0.227D-01 0.221D-01 Coeff-Com: 0.319D+00 0.699D+00 Coeff: -0.574D-04 0.298D-02-0.973D-04-0.194D-01-0.227D-01 0.221D-01 Coeff: 0.319D+00 0.699D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.12D-06 DE=-9.37D-10 OVMax= 3.29D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.22D+00 1.03D+00 1.29D+00 1.09D+00 CP: 1.02D+00 1.08D+00 9.94D-01 E= -1556.36690915745 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36690915745 IErMin= 9 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-12 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-04 0.125D-02 0.461D-03-0.465D-02-0.130D-01-0.116D-01 Coeff-Com: 0.614D-01 0.273D+00 0.693D+00 Coeff: -0.678D-04 0.125D-02 0.461D-03-0.465D-02-0.130D-01-0.116D-01 Coeff: 0.614D-01 0.273D+00 0.693D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=3.95D-07 DE=-6.00D-11 OVMax= 9.70D-07 Error on total polarization charges = 0.01664 SCF Done: E(RM062X) = -1556.36690916 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0036 KE= 1.550777483492D+03 PE=-8.264188954428D+03 EE= 2.854390459252D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.40 (included in total energy above) Leave Link 502 at Mon Mar 12 10:30:48 2018, MaxMem= 3087007744 cpu: 15346.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 10:30:49 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 0.46307734D+02 Leave Link 801 at Mon Mar 12 10:30:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 10:30:49 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 Mon Mar 12 10:30:49 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 10:30:49 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 10:30:49 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= 51554 LenP2D= 109785. LDataN: DoStor=T MaxTD1= 7 Len= 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 10:31:15 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 Mon Mar 12 10:31:16 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 10:36:49 2018, MaxMem= 3087007744 cpu: 3992.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.67932436D+00 7.21824475D-01-2.41477509D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001827827 -0.000211758 0.001237617 2 6 0.000290603 -0.000042696 0.000166137 3 6 0.000121801 0.000077265 0.000009348 4 6 0.000242593 -0.000135166 0.000161265 5 6 -0.000054532 0.000076919 -0.000074685 6 6 0.000032970 -0.000136684 0.000034371 7 6 -0.000097896 -0.000027693 -0.000053943 8 8 0.001994004 -0.000577953 0.001722342 9 14 -0.002536395 -0.000347792 -0.000781344 10 1 -0.000076480 -0.000075216 0.000208463 11 6 0.001234913 0.000457241 -0.000273701 12 6 0.000047999 -0.000060504 0.000286700 13 6 -0.000745968 -0.000240195 -0.000662746 14 6 -0.000699143 -0.000156725 -0.000496642 15 6 -0.000511242 -0.000081523 -0.000389085 16 6 -0.000613894 0.000153362 -0.000213049 17 6 -0.000434855 0.000160145 -0.000132083 18 6 -0.000471515 0.000263137 -0.000056389 19 1 -0.000061790 -0.000018067 -0.000050493 20 1 -0.000039222 -0.000016175 -0.000025366 21 1 -0.000052416 0.000026941 -0.000009941 22 1 -0.000031014 0.000021284 0.000004451 23 1 -0.000030648 0.000038028 0.000013275 24 1 -0.000005245 0.000002980 0.000036985 25 1 -0.000008370 -0.000000384 0.000034467 26 6 0.000556844 0.000084309 -0.000200375 27 6 0.000024901 -0.000147987 -0.000217287 28 1 -0.000019525 -0.000004002 -0.000008942 29 1 0.000010477 0.000013673 0.000000389 30 1 0.000034955 -0.000015782 0.000023551 31 1 0.000032612 -0.000008762 -0.000055384 32 1 0.000043505 0.000034972 0.000024500 33 1 -0.000006983 -0.000023998 -0.000050401 34 1 0.000090539 0.000016301 -0.000083908 35 1 0.000151222 0.000070026 -0.000027141 36 1 -0.000013556 0.000011448 -0.000011874 37 1 -0.000000148 -0.000018259 0.000003202 38 1 -0.000028301 -0.000020546 -0.000006107 39 8 -0.000431106 0.000144670 -0.000180698 40 8 -0.000063187 0.000282670 -0.000011860 41 6 0.000120823 0.000106490 0.000050764 42 6 0.000095319 0.000254903 0.000028024 43 1 0.000028733 -0.000017522 0.000013112 44 1 0.000024488 0.000035520 0.000005496 45 1 0.000015109 0.000016319 0.000007801 46 1 0.000011193 0.000036792 0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536395 RMS 0.000431894 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 10:36:49 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 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 2.027971 -0.132744 0.443795 2 6 1.936978 1.664420 0.559843 3 6 2.942028 2.466687 0.021874 4 6 0.844375 2.251026 1.190131 5 6 2.855447 3.846259 0.118687 6 6 0.758843 3.633993 1.284299 7 6 1.763171 4.429367 0.750970 8 8 0.835465 -0.797334 1.062003 9 14 -1.174717 -0.941272 -0.189219 10 1 -0.401153 0.225863 -0.671853 11 6 3.596714 -0.723914 1.139352 12 6 2.384298 -0.612235 -1.281096 13 6 -2.879678 -0.251767 -0.572914 14 6 -4.059396 -0.842364 -0.110548 15 6 -2.986752 0.905666 -1.344935 16 6 -5.299656 -0.306116 -0.423378 17 6 -4.223999 1.449902 -1.666095 18 6 -5.382631 0.840526 -1.205355 19 1 -3.996750 -1.728222 0.510106 20 1 -2.084168 1.395019 -1.698834 21 1 -6.204187 -0.776063 -0.056755 22 1 -4.286191 2.348366 -2.267816 23 1 -6.350440 1.261306 -1.449128 24 1 1.665857 -1.400140 -1.521548 25 1 2.227858 0.210088 -1.977752 26 6 4.062255 -1.768404 0.117648 27 6 3.825039 -1.149281 -1.263542 28 1 1.696304 5.507265 0.825701 29 1 3.795325 2.017543 -0.475982 30 1 0.068541 1.618741 1.604774 31 1 5.106152 -2.040117 0.270500 32 1 3.463511 -2.677506 0.221254 33 1 4.530010 -0.327102 -1.411179 34 1 4.311664 0.099501 1.201701 35 1 3.428899 -1.115523 2.141499 36 1 3.637226 4.467527 -0.298681 37 1 -0.092416 4.089141 1.773890 38 1 3.988328 -1.867015 -2.066833 39 8 -0.642189 -2.233985 -1.090565 40 8 -1.541508 -1.814592 1.181889 41 6 -0.855993 -3.448607 -0.378484 42 6 -0.922133 -3.088260 1.110630 43 1 -1.797132 -3.899739 -0.708863 44 1 -0.041718 -4.142204 -0.594888 45 1 -1.522663 -3.809315 1.667799 46 1 0.078361 -3.036809 1.545123 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.61451 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. Point Number 7 in FORWARD 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 10:36:49 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.034725 -0.133570 0.448486 2 6 0 1.939864 1.664054 0.561421 3 6 0 2.943167 2.467457 0.021983 4 6 0 0.846730 2.249722 1.191710 5 6 0 2.854919 3.846999 0.117942 6 6 0 0.759160 3.632695 1.284646 7 6 0 1.762232 4.429103 0.750432 8 8 0 0.849873 -0.801439 1.074419 9 14 0 -1.185513 -0.943023 -0.192362 10 1 0 -0.403294 0.226048 -0.650684 11 6 0 3.608628 -0.719507 1.136642 12 6 0 2.384702 -0.612791 -1.278366 13 6 0 -2.886727 -0.254277 -0.579148 14 6 0 -4.066090 -0.843807 -0.115357 15 6 0 -2.991637 0.904885 -1.348687 16 6 0 -5.305616 -0.304638 -0.425441 17 6 0 -4.228272 1.451481 -1.667403 18 6 0 -5.387179 0.843102 -1.205912 19 1 0 -4.003889 -1.730426 0.504301 20 1 0 -2.088481 1.393536 -1.702021 21 1 0 -6.210587 -0.772968 -0.057924 22 1 0 -4.289962 2.351037 -2.267492 23 1 0 -6.354544 1.265995 -1.447731 24 1 0 1.664998 -1.400024 -1.517122 25 1 0 2.226896 0.210004 -1.974202 26 6 0 4.067628 -1.767510 0.115690 27 6 0 3.825222 -1.150774 -1.265684 28 1 0 1.694048 5.506961 0.824634 29 1 0 3.796758 2.019039 -0.476049 30 1 0 0.072468 1.616318 1.607634 31 1 0 5.111650 -2.041223 0.264166 32 1 0 3.467387 -2.675102 0.224056 33 1 0 4.530035 -0.329150 -1.417227 34 1 0 4.324594 0.103485 1.192336 35 1 0 3.445803 -1.108068 2.140804 36 1 0 3.635730 4.469015 -0.300145 37 1 0 -0.092475 4.087089 1.774313 38 1 0 3.985229 -1.869866 -2.068449 39 8 0 -0.645304 -2.232929 -1.091847 40 8 0 -1.541950 -1.812430 1.181762 41 6 0 -0.854852 -3.447674 -0.377977 42 6 0 -0.921066 -3.085985 1.110893 43 1 0 -1.794587 -3.902188 -0.707586 44 1 0 -0.038309 -4.138575 -0.594149 45 1 0 -1.521102 -3.806984 1.668570 46 1 0 0.079172 -3.032334 1.545200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803665 0.000000 3 C 2.787924 1.393940 0.000000 4 C 2.764741 1.391119 2.410543 0.000000 5 C 4.077611 2.408163 1.385688 2.781564 0.000000 6 C 4.063371 2.406795 2.778846 1.388855 2.408180 7 C 4.580765 2.777188 2.402769 2.404698 1.390272 8 O 1.497235 2.744066 4.021838 3.053416 5.151993 9 Si 3.381691 4.139205 5.359414 4.029800 6.274209 10 H 2.698414 3.004571 4.083528 3.008693 4.931331 11 C 1.814953 2.965977 3.441228 4.055544 4.739073 12 C 1.825967 2.960865 3.389796 4.081741 4.696861 13 C 5.029045 5.317600 6.461955 4.831630 7.090339 14 C 6.167843 6.543613 7.753258 5.950978 8.364117 15 C 5.438064 5.342710 6.288265 4.795338 6.707403 16 C 7.394161 7.572755 8.713617 6.855019 9.172006 17 C 6.798125 6.561917 7.437458 5.879402 7.687494 18 C 7.666523 7.581753 8.575600 6.825598 8.871762 19 H 6.246433 6.844995 8.131202 6.312101 8.848740 20 H 4.894646 4.628597 5.426138 4.209774 5.811106 21 H 8.285557 8.529508 9.710713 7.778429 10.176366 22 H 7.317888 6.876440 7.587714 6.193703 7.679683 23 H 8.714027 8.543556 9.489521 7.732575 9.691601 24 H 2.367323 3.712744 4.354305 4.618223 5.623220 25 H 2.454463 2.937010 3.097400 4.011023 4.242547 26 C 2.629298 4.062227 4.382709 5.260243 5.743986 27 C 2.679359 3.849174 3.940521 5.145247 5.275760 28 H 5.663315 3.859746 3.382769 3.385602 2.145346 29 H 2.931425 2.156482 1.085234 3.396660 2.140402 30 H 2.873357 2.141029 3.388161 1.083362 3.864861 31 H 3.624994 4.886478 5.008909 6.120628 6.307565 32 H 2.926136 4.612528 5.173157 5.661986 6.551654 33 H 3.121812 3.820588 3.522852 5.198448 4.754258 34 H 2.419299 2.918967 2.977656 4.086792 4.162711 35 H 2.409300 3.528026 4.186458 4.350944 5.384590 36 H 4.930260 3.389110 2.142346 3.863861 1.082297 37 H 4.908845 3.387124 3.861216 2.144167 3.389446 38 H 3.626865 4.856781 4.926274 6.119625 6.224183 39 O 3.736641 4.960128 6.017589 5.247376 7.119036 40 O 4.018565 4.959213 6.307044 4.712427 7.245227 41 C 4.473922 5.901073 7.040859 6.149766 8.198816 42 C 4.229921 5.572226 6.852645 5.621512 7.956776 43 H 5.495690 6.821990 7.971886 6.959158 9.074652 44 H 4.628673 6.238510 7.273821 6.692004 8.523335 45 H 5.256089 6.567824 7.874615 6.520560 8.951953 46 H 3.664669 5.146461 6.385168 5.349226 7.554275 6 7 8 9 10 6 C 0.000000 7 C 1.387733 0.000000 8 O 4.440041 5.319392 0.000000 9 Si 5.186569 6.199822 2.401578 0.000000 10 H 4.086813 4.931359 2.366883 1.479409 0.000000 11 C 5.204137 5.483295 2.760673 4.979960 4.492675 12 C 5.218770 5.470300 2.815472 3.746317 2.978348 13 C 5.645774 6.731615 4.122603 1.875661 2.530468 14 C 6.729198 7.907117 5.058068 2.883313 3.853211 15 C 5.333279 6.278987 4.851823 2.830890 2.765420 16 C 7.430241 8.587517 6.355033 4.175776 4.936104 17 C 6.192476 7.113248 6.195224 4.143402 4.143171 18 C 7.194594 8.234121 6.841436 4.676700 5.052538 19 H 7.215167 8.440884 4.974642 3.008087 4.257471 20 H 4.695004 5.482443 4.600050 2.924710 2.303952 21 H 8.354024 9.554099 7.150742 5.029748 5.922335 22 H 6.305074 7.074975 6.893793 4.979418 4.715489 23 H 7.979470 8.984388 7.908170 5.759739 6.093780 24 H 5.830841 6.255396 2.781873 3.176359 2.769956 25 H 4.948651 5.043841 3.494753 4.018577 2.944462 26 C 6.440080 6.641970 3.493766 5.326365 4.954871 27 C 6.227880 6.281376 3.801423 5.128611 4.489344 28 H 2.144411 1.082558 6.369531 7.136417 5.870558 29 H 3.864056 3.384075 4.363848 5.803216 4.570093 30 H 2.154447 3.391438 2.595038 3.372347 2.694290 31 H 7.223496 7.302067 4.511797 6.408488 6.032584 32 H 6.946052 7.324913 3.329431 4.982267 4.915690 33 H 6.100477 5.916118 4.469334 5.877467 5.023302 34 H 5.017585 5.046974 3.592558 5.777010 5.075890 35 H 5.515967 5.952127 2.823128 5.188448 4.938402 36 H 3.389049 2.148326 6.117852 7.248873 5.868507 37 H 1.082372 2.145983 5.027482 5.510406 4.569995 38 H 7.206174 7.250160 4.566137 5.578110 5.065772 39 O 6.482729 7.319351 2.996236 1.662756 2.509933 40 O 5.912282 7.075337 2.598931 1.664672 2.968128 41 C 7.449897 8.376518 3.466714 2.533193 3.711402 42 C 6.927770 7.987901 2.890797 2.522041 3.786925 43 H 8.201528 9.175357 4.447848 3.064814 4.356749 44 H 8.034828 8.857480 3.835292 3.418927 4.380222 45 H 7.790751 8.913831 3.873995 3.431903 4.784744 46 H 6.704691 7.690084 2.406763 2.997294 3.958754 11 12 13 14 15 11 C 0.000000 12 C 2.709548 0.000000 13 C 6.734242 5.329672 0.000000 14 C 7.777162 6.558862 1.397692 0.000000 15 C 7.237335 5.586887 1.395297 2.394467 0.000000 16 C 9.059579 7.743606 2.424291 1.386824 2.769445 17 C 8.601911 6.938588 2.427685 2.775518 1.389105 18 C 9.426232 7.907402 2.801666 2.404215 2.400587 19 H 7.705338 6.726151 2.144977 1.083484 3.376845 20 H 6.706714 4.920793 2.147866 3.381441 1.085963 21 H 9.891756 8.682979 3.404227 2.146436 3.852648 22 H 9.132585 7.369789 3.406939 3.858605 2.149699 23 H 10.482653 8.940523 3.884767 3.385781 3.383689 24 H 3.359057 1.093030 4.786516 5.926187 5.198580 25 H 3.528530 1.089074 5.320796 6.645863 5.301624 26 C 1.533406 2.471641 7.150925 8.189260 7.688909 27 C 2.450321 1.537753 6.806269 7.980619 7.120547 28 H 6.521646 6.507762 7.493061 8.625255 6.917953 29 H 3.183677 3.092595 7.060281 8.375581 6.934346 30 H 4.264075 4.317910 4.127708 5.113567 4.316794 31 H 2.183397 3.443264 8.238834 9.263301 8.771779 32 H 2.162663 2.771751 6.846919 7.760291 7.550418 33 H 2.742921 2.168453 7.464338 8.709368 7.622538 34 H 1.092256 3.221894 7.434332 8.544647 7.786288 35 H 1.088959 3.614133 6.944641 7.847842 7.594022 36 H 5.383852 5.324166 8.057902 9.358325 7.597662 37 H 6.099849 6.127326 5.673983 6.608646 5.318336 38 H 3.426042 2.183152 7.214702 8.348119 7.542808 39 O 5.035132 3.441013 3.033464 3.819027 3.926465 40 O 5.265451 4.786435 2.708703 2.998671 3.986047 41 C 5.446064 4.397951 3.790353 4.142601 4.944987 42 C 5.110676 4.770047 3.839093 4.052434 5.124826 43 H 6.536464 5.349054 3.810056 3.855406 4.995187 44 H 5.290162 4.332469 4.816792 5.225682 5.893044 45 H 6.010789 5.843167 4.420282 4.294156 5.785155 46 H 4.239475 4.375178 4.585522 4.972956 5.771148 16 17 18 19 20 16 C 0.000000 17 C 2.405637 0.000000 18 C 1.390358 1.387862 0.000000 19 H 2.142845 3.858909 3.385464 0.000000 20 H 3.855309 2.140856 3.380903 4.277357 0.000000 21 H 1.083224 3.386468 2.146523 2.470291 4.938477 22 H 3.387818 1.083104 2.145857 4.941965 2.466391 23 H 2.147607 2.145622 1.083102 4.279550 4.275538 24 H 7.140105 6.548611 7.406866 6.027570 4.682603 25 H 7.707286 6.580622 7.678881 6.980754 4.483002 26 C 9.502133 9.075422 9.897237 8.080952 7.154996 27 C 9.208374 8.473009 9.425892 8.047597 6.452580 28 H 9.183281 7.598095 8.718857 9.216771 6.132843 29 H 9.394426 8.132808 9.287638 8.710320 6.044030 30 H 6.061951 5.408272 6.190448 5.388388 3.958932 31 H 10.583512 10.156972 10.986622 9.123996 8.216164 32 H 9.110792 8.934734 9.634620 7.535975 7.150612 33 H 9.885558 8.940983 9.988491 8.859102 6.844962 34 H 9.773674 9.118482 10.030810 8.555714 7.153255 35 H 9.155242 8.941206 9.645162 7.652672 7.187046 36 H 10.136623 8.533314 9.766296 9.871372 6.647588 37 H 7.162613 5.991382 6.887604 7.124295 4.829510 38 H 9.563954 8.868697 9.795212 8.394313 6.904637 39 O 5.087329 5.171441 5.653349 3.752371 3.950484 40 O 4.361390 5.097763 5.247726 2.554765 4.346622 41 C 5.448875 6.086403 6.295890 3.693750 5.168390 42 C 5.414840 6.264594 6.383688 3.421884 5.416775 43 H 5.034809 5.958678 5.972673 3.326595 5.396293 44 H 6.517059 7.067984 7.334969 4.767767 6.002903 45 H 5.565416 6.790356 6.695707 3.439745 6.223199 46 H 6.349779 6.998535 7.243522 4.410195 5.901821 21 22 23 24 25 21 H 0.000000 22 H 4.281401 0.000000 23 H 2.471772 2.472210 0.000000 24 H 8.034134 7.077787 8.451363 0.000000 25 H 8.708012 6.865820 8.662182 1.765458 0.000000 26 C 10.327680 9.617240 10.966682 2.928097 3.415627 27 C 10.115280 8.895084 10.464299 2.189044 2.215482 28 H 10.134084 7.438378 9.377061 7.293223 6.014578 29 H 10.397937 8.289423 10.225467 4.161517 2.825161 30 H 6.925284 5.881089 7.124919 4.625859 4.410081 31 H 11.397599 10.681365 12.055782 3.932369 4.289536 32 H 9.867158 9.573210 10.714357 2.811783 3.833404 33 H 10.835388 9.257359 11.000885 3.060259 2.430094 34 H 10.645250 9.551569 11.061888 4.083521 3.799821 35 H 9.909217 9.551992 10.703297 4.078839 4.489579 36 H 11.157375 8.436402 10.553761 6.309552 4.788158 37 H 8.025493 6.080211 7.586413 6.635561 5.870488 38 H 10.449883 9.291632 10.822653 2.430675 2.725156 39 O 5.845756 5.973142 6.705561 2.492406 3.872468 40 O 4.941000 6.064931 6.289038 4.211718 5.315501 41 C 5.995031 6.999665 7.321862 3.440954 5.042193 42 C 5.890264 7.233544 7.416803 4.054214 5.503727 43 H 5.451160 6.911081 6.931893 4.345676 5.889547 44 H 7.050664 7.936731 8.356603 3.354518 5.093706 45 H 5.846136 7.815395 7.668677 5.108162 6.591924 46 H 6.872831 7.912436 8.296142 3.815376 5.245156 26 27 28 29 30 26 C 0.000000 27 C 1.532096 0.000000 28 H 7.684686 7.296353 0.000000 29 H 3.842067 3.266810 4.275367 0.000000 30 H 5.444032 5.476852 4.287157 4.286519 0.000000 31 H 1.089470 2.188204 8.304770 4.331580 6.369919 32 H 1.093506 2.161236 8.393543 4.757477 5.644116 33 H 2.152332 1.093066 6.865052 2.633914 5.727523 34 H 2.173895 2.804353 6.021007 2.594507 4.532296 35 H 2.218696 3.427818 6.968469 4.092662 4.368746 36 H 6.265277 5.705279 2.472365 2.461556 4.947155 37 H 7.371147 7.212846 2.471759 4.946422 2.481874 38 H 2.188088 1.089554 8.248455 4.206524 6.401309 39 O 4.887381 4.602921 8.309715 6.179835 4.755954 40 O 5.710157 5.935850 8.010787 6.777189 3.813663 41 C 5.224698 5.288370 9.387686 7.178582 5.517842 42 C 5.255081 5.649815 8.986627 7.130043 4.831719 43 H 6.292869 6.282038 10.151372 8.147249 6.268975 44 H 4.794219 4.929988 9.902038 7.255198 6.162703 45 H 6.148560 6.651952 9.889336 8.174445 5.652909 46 H 4.421659 5.047200 8.720470 6.589557 4.649076 31 32 33 34 35 31 H 0.000000 32 H 1.762672 0.000000 33 H 2.469120 3.053935 0.000000 34 H 2.465913 3.064786 2.653148 0.000000 35 H 2.677236 2.475880 3.800244 1.771927 0.000000 36 H 6.699253 7.165301 5.006999 4.664750 6.090827 37 H 8.180444 7.797637 7.145396 5.976478 6.296300 38 H 2.596012 2.484380 1.759179 3.826487 4.311511 39 O 5.917604 4.340662 5.523982 5.947790 5.334089 40 O 6.720470 5.172510 6.769332 6.171481 5.127726 41 C 6.163570 4.431823 6.308901 6.473273 5.505783 42 C 6.180788 4.495979 6.611053 6.139730 4.903307 43 H 7.218282 5.482888 7.298700 7.556420 6.586510 44 H 5.626514 3.886016 6.004910 6.342043 5.366840 45 H 7.005973 5.315336 7.631102 7.049164 5.672503 46 H 5.286699 3.654181 5.991107 5.289752 3.923232 36 37 38 39 40 36 H 0.000000 37 H 4.283545 0.000000 38 H 6.590180 8.178007 0.000000 39 O 7.991878 6.961546 4.746304 0.000000 40 O 8.274115 6.103804 6.412244 2.479938 0.000000 41 C 9.101942 7.873133 5.364098 1.424474 2.361972 42 C 8.934956 7.251184 5.971506 2.378195 1.418612 43 H 9.986561 8.537304 6.276029 2.062749 2.828524 44 H 9.363526 8.560029 4.848655 2.060978 3.290250 45 H 9.947910 8.023001 6.930903 3.296145 2.053207 46 H 8.504390 7.125177 5.446749 2.849198 2.061138 41 42 43 44 45 41 C 0.000000 42 C 1.533603 0.000000 43 H 1.094681 2.176256 0.000000 44 H 1.091245 2.189606 1.775741 0.000000 45 H 2.182051 1.091277 2.393736 2.725532 0.000000 46 H 2.177961 1.091777 3.056576 2.411303 1.782183 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): 0.3063433 0.1639590 0.1202753 Leave Link 202 at Mon Mar 12 10:36:50 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 2301.2527339027 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035193970 Hartrees. Nuclear repulsion after empirical dispersion term = 2301.2492145056 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3720 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-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) = 7.26% GePol: Cavity surface area = 405.810 Ang**2 GePol: Cavity volume = 513.463 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086056618 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2301.2406088439 Hartrees. Leave Link 301 at Mon Mar 12 10:36:50 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= 51537 LenP2D= 109740. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.06D-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 10:36:54 2018, MaxMem= 3087007744 cpu: 39.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 10:36:54 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000049 0.000110 -0.000006 Rot= 1.000000 -0.000008 -0.000021 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.75015817035 Leave Link 401 at Mon Mar 12 10:37:04 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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1941. Iteration 1 A*A^-1 deviation from orthogonality is 7.47D-15 for 3577 3365. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3557. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-10 for 2563 2534. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 9. Iteration 2 A*A^-1 deviation from orthogonality is 1.29D-14 for 2207 596. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 450. Iteration 2 A^-1*A deviation from orthogonality is 9.04D-16 for 2761 988. E= -1556.36705134205 DIIS: error= 2.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36705134205 IErMin= 1 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.722 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=2.35D-03 OVMax= 3.82D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.55D-05 CP: 1.00D+00 E= -1556.36724370919 Delta-E= -0.000192367139 Rises=F Damp=F DIIS: error= 8.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36724370919 IErMin= 2 ErrMin= 8.40D-05 ErrMax= 8.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-06 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-01 0.103D+01 Coeff: -0.254D-01 0.103D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.38D-06 MaxDP=5.84D-04 DE=-1.92D-04 OVMax= 1.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.46D-06 CP: 1.00D+00 1.11D+00 E= -1556.36725170911 Delta-E= -0.000007999920 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36725170911 IErMin= 3 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 9.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-01 0.573D+00 0.499D+00 Coeff: -0.713D-01 0.573D+00 0.499D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=5.51D-04 DE=-8.00D-06 OVMax= 5.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.93D-06 CP: 1.00D+00 1.18D+00 8.25D-01 E= -1556.36726009027 Delta-E= -0.000008381155 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36726009027 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 9.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-02-0.368D-01 0.997D-01 0.946D+00 Coeff: -0.892D-02-0.368D-01 0.997D-01 0.946D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.32D-04 DE=-8.38D-06 OVMax= 2.83D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.20D+00 9.74D-01 1.14D+00 E= -1556.36726054902 Delta-E= -0.000000458756 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36726054902 IErMin= 5 ErrMin= 4.54D-06 ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.653D-01-0.677D-02 0.379D+00 0.691D+00 Coeff: 0.253D-02-0.653D-01-0.677D-02 0.379D+00 0.691D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=4.53D-05 DE=-4.59D-07 OVMax= 8.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 1.00D+00 1.21D+00 1.00D+00 1.24D+00 9.21D-01 E= -1556.36726061702 Delta-E= -0.000000068001 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36726061702 IErMin= 6 ErrMin= 3.53D-06 ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 6.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.219D-01-0.198D-01 0.542D-02 0.320D+00 0.714D+00 Coeff: 0.238D-02-0.219D-01-0.198D-01 0.542D-02 0.320D+00 0.714D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=2.19D-05 DE=-6.80D-08 OVMax= 3.64D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.21D+00 1.01D+00 1.26D+00 1.03D+00 CP: 9.44D-01 E= -1556.36726063037 Delta-E= -0.000000013349 Rises=F Damp=F DIIS: error= 9.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36726063037 IErMin= 7 ErrMin= 9.77D-07 ErrMax= 9.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-10 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03 0.221D-03-0.595D-02-0.412D-01 0.362D-01 0.243D+00 Coeff-Com: 0.767D+00 Coeff: 0.508D-03 0.221D-03-0.595D-02-0.412D-01 0.362D-01 0.243D+00 Coeff: 0.767D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.77D-08 MaxDP=5.95D-06 DE=-1.33D-08 OVMax= 9.05D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.21D+00 1.02D+00 1.27D+00 1.07D+00 CP: 1.01D+00 1.01D+00 E= -1556.36726063142 Delta-E= -0.000000001048 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36726063142 IErMin= 8 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 8.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-04 0.291D-02-0.233D-03-0.195D-01-0.222D-01 0.226D-01 Coeff-Com: 0.314D+00 0.703D+00 Coeff: -0.528D-04 0.291D-02-0.233D-03-0.195D-01-0.222D-01 0.226D-01 Coeff: 0.314D+00 0.703D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.06D-06 DE=-1.05D-09 OVMax= 3.15D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.21D+00 1.02D+00 1.27D+00 1.07D+00 CP: 1.02D+00 1.09D+00 9.95D-01 E= -1556.36726063130 Delta-E= 0.000000000125 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36726063142 IErMin= 9 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-04 0.125D-02 0.413D-03-0.479D-02-0.129D-01-0.117D-01 Coeff-Com: 0.603D-01 0.280D+00 0.688D+00 Coeff: -0.661D-04 0.125D-02 0.413D-03-0.479D-02-0.129D-01-0.117D-01 Coeff: 0.603D-01 0.280D+00 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.51D-09 MaxDP=4.10D-07 DE= 1.25D-10 OVMax= 9.56D-07 Error on total polarization charges = 0.01663 SCF Done: E(RM062X) = -1556.36726063 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0036 KE= 1.550787784631D+03 PE=-8.261390644464D+03 EE= 2.852994990358D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.40 (included in total energy above) Leave Link 502 at Mon Mar 12 10:58:37 2018, MaxMem= 3087007744 cpu: 15444.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 10:58:37 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 0.44521241D+02 Leave Link 801 at Mon Mar 12 10:58:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 10:58:37 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 Mon Mar 12 10:58:38 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 10:58:38 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 10:58:38 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= 51537 LenP2D= 109740. LDataN: DoStor=T MaxTD1= 7 Len= 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 10:59:04 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 10:59:04 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 Mon Mar 12 11:04:37 2018, MaxMem= 3087007744 cpu: 3995.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.59246423D+00 7.08723466D-01-2.73780379D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002081852 -0.000224756 0.001408038 2 6 0.000335118 -0.000046900 0.000193389 3 6 0.000137570 0.000088265 0.000008792 4 6 0.000280128 -0.000153396 0.000191006 5 6 -0.000065278 0.000087143 -0.000091817 6 6 0.000039349 -0.000155277 0.000041266 7 6 -0.000113644 -0.000031751 -0.000065973 8 8 0.002221052 -0.000625590 0.001934409 9 14 -0.002809506 -0.000423583 -0.000824252 10 1 -0.000075309 -0.000055978 0.000208517 11 6 0.001403838 0.000521046 -0.000317647 12 6 0.000045384 -0.000076148 0.000334274 13 6 -0.000836188 -0.000272311 -0.000741355 14 6 -0.000794923 -0.000169088 -0.000565810 15 6 -0.000586449 -0.000090012 -0.000444622 16 6 -0.000700523 0.000176751 -0.000244003 17 6 -0.000502604 0.000184135 -0.000151757 18 6 -0.000542956 0.000304131 -0.000063067 19 1 -0.000070239 -0.000020073 -0.000057412 20 1 -0.000044186 -0.000017739 -0.000029771 21 1 -0.000060153 0.000030355 -0.000011538 22 1 -0.000035987 0.000024415 0.000004557 23 1 -0.000035759 0.000043719 0.000015354 24 1 -0.000006719 0.000002377 0.000044103 25 1 -0.000010352 -0.000001511 0.000039414 26 6 0.000638521 0.000099550 -0.000232243 27 6 0.000020424 -0.000174271 -0.000249244 28 1 -0.000022586 -0.000004535 -0.000010903 29 1 0.000012417 0.000015924 -0.000000395 30 1 0.000040235 -0.000018108 0.000028055 31 1 0.000039556 -0.000008847 -0.000063147 32 1 0.000050072 0.000038135 0.000027986 33 1 -0.000008725 -0.000027261 -0.000058426 34 1 0.000101263 0.000019918 -0.000096196 35 1 0.000173967 0.000080796 -0.000032268 36 1 -0.000016005 0.000013056 -0.000014564 37 1 -0.000000002 -0.000020746 0.000003935 38 1 -0.000033347 -0.000024221 -0.000006958 39 8 -0.000504322 0.000144997 -0.000209886 40 8 -0.000085495 0.000298646 -0.000018117 41 6 0.000137165 0.000110601 0.000056297 42 6 0.000112613 0.000279686 0.000030794 43 1 0.000032891 -0.000021237 0.000015140 44 1 0.000028243 0.000039764 0.000006357 45 1 0.000018065 0.000018242 0.000008994 46 1 0.000011531 0.000041686 0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809506 RMS 0.000484824 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 11:04:38 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 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 2.034725 -0.133570 0.448486 2 6 1.939864 1.664054 0.561421 3 6 2.943167 2.467457 0.021983 4 6 0.846730 2.249722 1.191710 5 6 2.854919 3.846999 0.117942 6 6 0.759160 3.632695 1.284646 7 6 1.762232 4.429103 0.750432 8 8 0.849873 -0.801439 1.074419 9 14 -1.185513 -0.943023 -0.192362 10 1 -0.403294 0.226048 -0.650684 11 6 3.608628 -0.719507 1.136642 12 6 2.384702 -0.612791 -1.278366 13 6 -2.886727 -0.254277 -0.579148 14 6 -4.066090 -0.843807 -0.115357 15 6 -2.991637 0.904885 -1.348687 16 6 -5.305616 -0.304638 -0.425441 17 6 -4.228272 1.451481 -1.667403 18 6 -5.387179 0.843102 -1.205912 19 1 -4.003889 -1.730426 0.504301 20 1 -2.088481 1.393536 -1.702021 21 1 -6.210587 -0.772968 -0.057924 22 1 -4.289962 2.351037 -2.267492 23 1 -6.354544 1.265995 -1.447731 24 1 1.664998 -1.400024 -1.517122 25 1 2.226896 0.210004 -1.974202 26 6 4.067628 -1.767510 0.115690 27 6 3.825222 -1.150774 -1.265684 28 1 1.694048 5.506961 0.824634 29 1 3.796758 2.019039 -0.476049 30 1 0.072468 1.616318 1.607634 31 1 5.111650 -2.041223 0.264166 32 1 3.467387 -2.675102 0.224056 33 1 4.530035 -0.329150 -1.417227 34 1 4.324594 0.103485 1.192336 35 1 3.445803 -1.108068 2.140804 36 1 3.635730 4.469015 -0.300145 37 1 -0.092475 4.087089 1.774313 38 1 3.985229 -1.869866 -2.068449 39 8 -0.645304 -2.232929 -1.091847 40 8 -1.541950 -1.812430 1.181762 41 6 -0.854852 -3.447674 -0.377977 42 6 -0.921066 -3.085985 1.110893 43 1 -1.794587 -3.902188 -0.707586 44 1 -0.038309 -4.138575 -0.594149 45 1 -1.521102 -3.806984 1.668570 46 1 0.079172 -3.032334 1.545200 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.88362 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. Point Number 8 in FORWARD 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 11:04:38 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.041568 -0.134353 0.453225 2 6 0 1.942825 1.663687 0.563082 3 6 0 2.944326 2.468236 0.022081 4 6 0 0.849163 2.248398 1.193390 5 6 0 2.854352 3.847745 0.117129 6 6 0 0.759500 3.631371 1.285022 7 6 0 1.761256 4.428828 0.749845 8 8 0 0.864154 -0.805354 1.086788 9 14 0 -1.196067 -0.944778 -0.195373 10 1 0 -0.405678 0.225898 -0.630252 11 6 0 3.620669 -0.715055 1.133830 12 6 0 2.385048 -0.613432 -1.275525 13 6 0 -2.893806 -0.256750 -0.585373 14 6 0 -4.072875 -0.845211 -0.120238 15 6 0 -2.996638 0.904097 -1.352499 16 6 0 -5.311678 -0.303118 -0.427564 17 6 0 -4.232662 1.453084 -1.668741 18 6 0 -5.391855 0.845751 -1.206472 19 1 0 -4.011158 -1.732599 0.498415 20 1 0 -2.092922 1.392031 -1.705318 21 1 0 -6.217072 -0.769859 -0.059151 22 1 0 -4.293821 2.353736 -2.267192 23 1 0 -6.358769 1.270788 -1.446285 24 1 0 1.664051 -1.399999 -1.512468 25 1 0 2.225788 0.209803 -1.970552 26 6 0 4.073137 -1.766568 0.113676 27 6 0 3.825342 -1.152329 -1.267867 28 1 0 1.691710 5.506644 0.823466 29 1 0 3.798198 2.020568 -0.476165 30 1 0 0.076502 1.613902 1.610667 31 1 0 5.117300 -2.042163 0.257716 32 1 0 3.471528 -2.672685 0.226937 33 1 0 4.529946 -0.331268 -1.423488 34 1 0 4.337476 0.107624 1.182670 35 1 0 3.463121 -1.100487 2.140043 36 1 0 3.634146 4.470520 -0.301748 37 1 0 -0.092513 4.084994 1.774774 38 1 0 3.981942 -1.872845 -2.070055 39 8 0 -0.648558 -2.231965 -1.093156 40 8 0 -1.542491 -1.810418 1.181626 41 6 0 -0.853692 -3.446804 -0.377468 42 6 0 -0.919983 -3.083763 1.111158 43 1 0 -1.791977 -3.904804 -0.706255 44 1 0 -0.034835 -4.134942 -0.593414 45 1 0 -1.519390 -3.804796 1.669379 46 1 0 0.080024 -3.027837 1.545238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804098 0.000000 3 C 2.788248 1.393910 0.000000 4 C 2.765352 1.391140 2.410395 0.000000 5 C 4.078073 2.408290 1.385703 2.781552 0.000000 6 C 4.064020 2.406914 2.778735 1.388903 2.408151 7 C 4.581395 2.777382 2.402752 2.404771 1.390269 8 O 1.495977 2.744807 4.022078 3.055649 5.152907 9 Si 3.399963 4.151143 5.370178 4.038316 6.282661 10 H 2.700503 3.001125 4.083644 2.998467 4.929923 11 C 1.814938 2.966367 3.439007 4.057936 4.737095 12 C 1.826492 2.959951 3.390170 4.079774 4.697002 13 C 5.044956 5.329167 6.471347 4.842477 7.098007 14 C 6.182280 6.553636 7.761463 5.960075 8.370582 15 C 5.451838 5.352076 6.295320 4.804049 6.712596 16 C 7.407732 7.581392 8.720332 6.862484 9.176622 17 C 6.810921 6.569780 7.443021 5.886362 7.690870 18 C 7.679256 7.589326 8.581009 6.832061 8.874898 19 H 6.260345 6.854842 8.139575 6.320921 8.855554 20 H 4.907460 4.637531 5.432863 4.218026 5.816129 21 H 8.298887 8.537754 9.717154 7.785269 10.180573 22 H 7.329966 6.883485 7.592407 6.199758 7.682019 23 H 8.726295 8.550344 9.494081 7.738081 9.693635 24 H 2.368191 3.711037 4.353985 4.614814 5.622385 25 H 2.455010 2.934817 3.096353 4.007679 4.241241 26 C 2.628059 4.062862 4.383625 5.261154 5.745081 27 C 2.679605 3.850480 3.943177 5.145908 5.278425 28 H 5.663950 3.859945 3.382778 3.385690 2.145366 29 H 2.931416 2.156341 1.085243 3.396488 2.140424 30 H 2.873595 2.140811 3.387906 1.083379 3.864862 31 H 3.624650 4.889158 5.012089 6.123838 6.311237 32 H 2.922178 4.610212 5.171941 5.659318 6.550494 33 H 3.122956 3.823546 3.527192 5.201047 4.758704 34 H 2.421123 2.922255 2.976629 4.092842 4.162155 35 H 2.408232 3.526864 4.182188 4.352466 5.380314 36 H 4.930633 3.389219 2.142395 3.863857 1.082305 37 H 4.909550 3.387259 3.861118 2.144259 3.389408 38 H 3.626892 4.857826 4.929367 6.119560 6.227389 39 O 3.745403 4.963315 6.020337 5.248343 7.120255 40 O 4.023088 4.959781 6.307373 4.711065 7.244321 41 C 4.477155 5.901039 7.040759 6.148385 8.197845 42 C 4.231155 5.570847 6.851545 5.618592 7.954841 43 H 5.500615 6.824079 7.973624 6.960328 9.075700 44 H 4.627268 6.234799 7.270226 6.687387 8.519129 45 H 5.256577 6.566212 7.873328 6.517497 8.949887 46 H 3.662294 5.142476 6.382089 5.343597 7.550498 6 7 8 9 10 6 C 0.000000 7 C 1.387755 0.000000 8 O 4.442385 5.321183 0.000000 9 Si 5.192009 6.206033 2.430615 0.000000 10 H 4.077151 4.925941 2.371536 1.477944 0.000000 11 C 5.205820 5.483101 2.758394 5.002050 4.495425 12 C 5.217007 5.469519 2.816110 3.755118 2.984796 13 C 5.653540 6.738475 4.149621 1.872912 2.534905 14 C 6.735458 7.912624 5.082594 2.879510 3.854312 15 C 5.338831 6.283402 4.876275 2.828310 2.773927 16 C 7.434538 8.590925 6.378590 4.171797 4.938601 17 C 6.196074 7.115592 6.218602 4.140225 4.150933 18 C 7.197666 8.236056 6.864608 4.672574 5.057490 19 H 7.221503 8.446725 4.997463 3.004453 4.255477 20 H 4.700329 5.486771 4.622625 2.923177 2.315691 21 H 8.357643 9.556911 7.173437 5.025897 5.923681 22 H 6.307664 7.076190 6.916194 4.976817 4.724925 23 H 7.981363 8.985044 7.930791 5.755606 6.098934 24 H 5.827422 6.253218 2.783805 3.181547 2.775900 25 H 4.945290 5.041481 3.497416 4.024103 2.953180 26 C 6.441272 6.643225 3.488330 5.341850 4.958138 27 C 6.228998 6.283385 3.799135 5.138859 4.495285 28 H 2.144457 1.082564 6.371460 7.141298 5.865033 29 H 3.863955 3.384073 4.363173 5.815050 4.573528 30 H 2.154696 3.391639 2.597623 3.380541 2.679696 31 H 7.227362 7.306090 4.506252 6.424029 6.036213 32 H 6.943757 7.323247 3.320342 4.995043 4.916227 33 H 6.103671 5.920096 4.468140 5.888284 5.029915 34 H 5.022866 5.049460 3.592588 5.798849 5.079191 35 H 5.516440 5.949985 2.819765 5.214062 4.939781 36 H 3.389040 2.148326 6.118475 7.257253 5.868978 37 H 1.082385 2.145964 5.030312 5.513431 4.557943 38 H 7.206737 7.252197 4.563529 5.584579 5.072372 39 O 6.482057 7.319154 3.012585 1.662116 2.512839 40 O 5.909562 7.073144 2.609806 1.662970 2.953275 41 C 7.447606 8.374627 3.474521 2.531899 3.708552 42 C 6.924155 7.984899 2.893939 2.521607 3.775033 43 H 8.201778 9.175790 4.458321 3.062330 4.357786 44 H 8.029639 8.852595 3.836328 3.418193 4.376735 45 H 7.787018 8.910710 3.875222 3.429510 4.772332 46 H 6.698840 7.685119 2.400930 2.999545 3.944041 11 12 13 14 15 11 C 0.000000 12 C 2.709627 0.000000 13 C 6.753080 5.335713 0.000000 14 C 7.796168 6.564540 1.397441 0.000000 15 C 7.252051 5.592081 1.395214 2.395168 0.000000 16 C 9.077139 7.749511 2.423460 1.386704 2.769888 17 C 8.615685 6.944004 2.426881 2.775888 1.388938 18 C 9.441330 7.912914 2.800272 2.403948 2.400373 19 H 7.725538 6.731334 2.145042 1.083512 3.377469 20 H 6.719055 4.925325 2.148062 3.382003 1.085939 21 H 9.909963 8.689103 3.403570 2.146390 3.853060 22 H 9.144593 7.375282 3.406346 3.858950 2.149605 23 H 10.497131 8.946161 3.883363 3.385434 3.383369 24 H 3.361606 1.093008 4.789633 5.929453 5.201583 25 H 3.526789 1.089101 5.324155 6.649050 5.304504 26 C 1.533337 2.471689 7.162856 8.201288 7.698301 27 C 2.449745 1.537827 6.812841 7.987064 7.125690 28 H 6.521254 6.507059 7.498566 8.629431 6.920901 29 H 3.179188 3.094177 7.069726 8.384102 6.941489 30 H 4.267614 4.315149 4.140611 5.124510 4.327628 31 H 2.183734 3.443443 8.250837 9.275498 8.781186 32 H 2.162640 2.770984 6.856681 7.770342 7.558119 33 H 2.741159 2.168432 7.471284 8.716142 7.627623 34 H 1.092245 3.220965 7.453199 8.563846 7.800684 35 H 1.088964 3.614632 6.967805 7.871802 7.612141 36 H 5.380637 5.324946 8.064842 9.364193 7.602022 37 H 6.102377 6.125181 5.680517 6.613718 5.322770 38 H 3.425766 2.183453 7.217475 8.350922 7.544990 39 O 5.048443 3.443207 3.033225 3.820418 3.926273 40 O 5.278288 4.784969 2.713342 3.004883 3.988098 41 C 5.455858 4.395901 3.792326 4.146998 4.947044 42 C 5.121407 4.766762 3.842681 4.058100 5.126902 43 H 6.546537 5.348339 3.812734 3.860961 4.999437 44 H 5.295442 4.326909 4.818106 5.229913 5.894099 45 H 6.021090 5.839683 4.422845 4.299088 5.786854 46 H 4.249045 4.370262 4.589345 4.978377 5.772593 16 17 18 19 20 16 C 0.000000 17 C 2.406042 0.000000 18 C 1.390333 1.387903 0.000000 19 H 2.142943 3.859301 3.385388 0.000000 20 H 3.855720 2.140923 3.380862 4.277778 0.000000 21 H 1.083196 3.386760 2.146515 2.470588 4.938851 22 H 3.388088 1.083079 2.145886 4.942329 2.466685 23 H 2.147410 2.145472 1.083093 4.279424 4.275424 24 H 7.144295 6.552535 7.410994 6.030114 4.684813 25 H 7.710855 6.583950 7.682234 6.983424 4.485451 26 C 9.513642 9.084572 9.907223 8.093516 7.162805 27 C 9.214792 8.478225 9.431480 8.054017 6.456855 28 H 9.185088 7.598725 8.719029 9.221442 6.135815 29 H 9.401687 8.138733 9.293579 8.719066 6.050717 30 H 6.071395 5.417497 6.199134 5.398624 3.968802 31 H 10.595162 10.166109 10.996646 9.136876 8.224019 32 H 9.120742 8.942601 9.643320 7.546394 7.156720 33 H 9.891927 8.945801 9.993728 8.866110 6.849202 34 H 9.791207 9.131706 10.045532 8.576381 7.165207 35 H 9.177445 8.958383 9.664244 7.678499 7.202018 36 H 10.140572 8.535821 9.768631 9.877733 6.651797 37 H 7.165577 5.993795 6.889379 7.129464 4.833708 38 H 9.567298 8.871447 9.798194 8.396806 6.906260 39 O 5.090004 5.172686 5.655443 3.753604 3.948959 40 O 4.366717 5.100202 5.251272 2.562645 4.346620 41 C 5.455173 6.090461 6.301444 3.698007 5.168482 42 C 5.420944 6.267747 6.388280 3.428770 5.416738 43 H 5.043620 5.965759 5.981397 3.330836 5.398625 44 H 6.523454 7.071358 7.340354 4.772262 6.001623 45 H 5.571388 6.793393 6.700305 3.445876 6.222904 46 H 6.355037 7.000540 7.246934 4.417154 5.901105 21 22 23 24 25 21 H 0.000000 22 H 4.281494 0.000000 23 H 2.471530 2.471979 0.000000 24 H 8.038738 7.082116 8.455952 0.000000 25 H 8.711778 6.869479 8.665746 1.765460 0.000000 26 C 10.339811 9.625561 10.976506 2.929576 3.415076 27 C 10.122122 8.900109 10.469930 2.189143 2.215342 28 H 10.135203 7.437712 9.375738 7.291026 6.012346 29 H 10.405096 8.294549 10.230703 4.162786 2.825693 30 H 6.933952 5.889386 7.132700 4.621459 4.406365 31 H 11.409958 10.689634 12.065630 3.933301 4.289216 32 H 9.877832 9.580513 10.723124 2.812869 3.832696 33 H 10.842148 9.261746 11.005963 3.059977 2.429235 34 H 10.663516 9.562732 11.075830 4.084592 3.796376 35 H 9.932367 9.566897 10.721670 4.082548 4.488300 36 H 11.160955 8.437795 10.554932 6.309525 4.787702 37 H 8.027646 6.081589 7.586893 6.631487 5.866779 38 H 10.453717 9.294681 10.825979 2.430454 2.726059 39 O 5.849381 5.974525 6.708240 2.493221 3.872198 40 O 4.947121 6.066658 6.292558 4.208147 5.312009 41 C 6.002766 7.003700 7.328295 3.437538 5.039036 42 C 5.897705 7.236188 7.421794 4.049161 5.499125 43 H 5.461510 6.918459 6.941900 4.343749 5.888197 44 H 7.058985 7.939990 8.363100 3.348252 5.087605 45 H 5.853791 7.818029 7.673884 5.103087 6.587295 46 H 6.879386 7.913689 8.299725 3.809011 5.239026 26 27 28 29 30 26 C 0.000000 27 C 1.532108 0.000000 28 H 7.686001 7.298492 0.000000 29 H 3.842643 3.270292 4.275401 0.000000 30 H 5.444414 5.476476 4.287426 4.286171 0.000000 31 H 1.089484 2.188233 8.308985 4.334097 6.372356 32 H 1.093530 2.161274 8.391962 4.756857 5.640544 33 H 2.152123 1.093081 6.869178 2.638941 5.729131 34 H 2.173757 2.802658 6.023165 2.588804 4.539598 35 H 2.218546 3.427498 6.966021 4.086295 4.372337 36 H 6.266303 5.708447 2.472391 2.461625 4.947163 37 H 7.372426 7.213654 2.471746 4.946333 2.482296 38 H 2.188217 1.089574 8.250726 4.211046 6.399811 39 O 4.895655 4.605640 8.308812 6.183717 4.756791 40 O 5.716442 5.936895 8.007979 6.778472 3.811979 41 C 5.228581 5.286850 9.385390 7.179275 5.516220 42 C 5.259393 5.648743 8.983251 7.129868 4.828100 43 H 6.296340 6.280589 10.151427 8.149419 6.270204 44 H 4.794226 4.924615 9.896903 7.252323 6.157887 45 H 6.152312 6.650500 9.885831 8.174043 5.649125 46 H 4.425508 5.045641 8.715266 6.587662 4.642202 31 32 33 34 35 31 H 0.000000 32 H 1.762688 0.000000 33 H 2.469533 3.053912 0.000000 34 H 2.466830 3.064867 2.649854 0.000000 35 H 2.676979 2.476257 3.798495 1.772172 0.000000 36 H 6.702819 7.164588 5.011779 4.661869 6.085040 37 H 8.184477 7.795153 7.148383 5.982881 6.298029 38 H 2.595424 2.485244 1.759209 3.824772 4.311686 39 O 5.925032 4.348792 5.526181 5.959328 5.351609 40 O 6.727565 5.176420 6.771188 6.184893 5.145747 41 C 6.166784 4.435324 6.307479 6.481992 5.520683 42 C 6.185635 4.498467 6.610777 6.150686 4.919714 43 H 7.220580 5.485750 7.297348 7.565567 6.601641 44 H 5.625712 3.886612 5.999515 6.345939 5.377304 45 H 7.010373 5.317103 7.630576 7.060227 5.688605 46 H 5.291825 3.656002 5.990544 5.299856 3.938758 36 37 38 39 40 36 H 0.000000 37 H 4.283522 0.000000 38 H 6.594402 8.178003 0.000000 39 O 7.993195 6.959754 4.746033 0.000000 40 O 8.273339 6.100012 6.410670 2.480212 0.000000 41 C 9.101123 7.870166 5.359623 1.424824 2.362832 42 C 8.933284 7.246804 5.967856 2.378703 1.419115 43 H 9.987616 8.537011 6.271120 2.062884 2.830688 44 H 9.359511 8.554472 4.840666 2.061000 3.290472 45 H 9.946111 8.018471 6.926793 3.296019 2.053285 46 H 8.501088 7.118625 5.443281 2.850502 2.060795 41 42 43 44 45 41 C 0.000000 42 C 1.533688 0.000000 43 H 1.094643 2.176574 0.000000 44 H 1.091189 2.189527 1.775738 0.000000 45 H 2.181947 1.091233 2.393312 2.726377 0.000000 46 H 2.178108 1.091589 3.056580 2.410955 1.782471 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): 0.3062392 0.1635311 0.1200531 Leave Link 202 at Mon Mar 12 11:04:39 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 2299.8197539566 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035171890 Hartrees. Nuclear repulsion after empirical dispersion term = 2299.8162367676 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3718 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.92D-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) = 7.29% GePol: Cavity surface area = 406.006 Ang**2 GePol: Cavity volume = 513.846 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086115550 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2299.8076252126 Hartrees. Leave Link 301 at Mon Mar 12 11:04:39 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= 51520 LenP2D= 109705. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.07D-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 11:04:42 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 11:04:43 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000047 0.000107 -0.000013 Rot= 1.000000 -0.000007 -0.000023 -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= -1555.75083350156 Leave Link 401 at Mon Mar 12 11:04:53 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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 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 8.44D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 3077 2482. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 4.67D-08 for 2561 2532. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 33. Iteration 2 A*A^-1 deviation from orthogonality is 9.79D-15 for 1194 497. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 11. Iteration 2 A^-1*A deviation from orthogonality is 8.56D-16 for 1857 355. E= -1556.36745184033 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36745184033 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.33D-04 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= 0.723 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=2.20D-03 OVMax= 3.55D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.41D-05 CP: 1.00D+00 E= -1556.36763407750 Delta-E= -0.000182237176 Rises=F Damp=F DIIS: error= 7.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36763407750 IErMin= 2 ErrMin= 7.86D-05 ErrMax= 7.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-06 BMatP= 1.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-01 0.103D+01 Coeff: -0.313D-01 0.103D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=5.44D-04 DE=-1.82D-04 OVMax= 1.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.10D-06 CP: 1.00D+00 1.10D+00 E= -1556.36764146657 Delta-E= -0.000007389069 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36764146657 IErMin= 3 ErrMin= 5.61D-05 ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 8.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-01 0.573D+00 0.498D+00 Coeff: -0.703D-01 0.573D+00 0.498D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=5.27D-04 DE=-7.39D-06 OVMax= 5.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.69D-06 CP: 1.00D+00 1.18D+00 8.18D-01 E= -1556.36764891467 Delta-E= -0.000007448103 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36764891467 IErMin= 4 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 8.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-02-0.337D-01 0.106D+00 0.937D+00 Coeff: -0.864D-02-0.337D-01 0.106D+00 0.937D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.14D-04 DE=-7.45D-06 OVMax= 2.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.19D+00 9.60D-01 1.12D+00 E= -1556.36764931707 Delta-E= -0.000000402392 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36764931707 IErMin= 5 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.625D-01-0.153D-02 0.381D+00 0.681D+00 Coeff: 0.230D-02-0.625D-01-0.153D-02 0.381D+00 0.681D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=4.33D-05 DE=-4.02D-07 OVMax= 7.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 1.20D+00 9.87D-01 1.21D+00 9.06D-01 E= -1556.36764937635 Delta-E= -0.000000059284 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36764937635 IErMin= 6 ErrMin= 3.23D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 5.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.214D-01-0.179D-01 0.110D-01 0.314D+00 0.713D+00 Coeff: 0.221D-02-0.214D-01-0.179D-01 0.110D-01 0.314D+00 0.713D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=1.92D-05 DE=-5.93D-08 OVMax= 3.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.20D+00 9.98D-01 1.24D+00 1.01D+00 CP: 9.51D-01 E= -1556.36764938749 Delta-E= -0.000000011141 Rises=F Damp=F DIIS: error= 8.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36764938749 IErMin= 7 ErrMin= 8.95D-07 ErrMax= 8.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-10 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03 0.716D-05-0.589D-02-0.398D-01 0.352D-01 0.244D+00 Coeff-Com: 0.766D+00 Coeff: 0.487D-03 0.716D-05-0.589D-02-0.398D-01 0.352D-01 0.244D+00 Coeff: 0.766D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=5.60D-06 DE=-1.11D-08 OVMax= 8.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.20D+00 9.99D-01 1.25D+00 1.05D+00 CP: 1.01D+00 1.02D+00 E= -1556.36764938821 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36764938821 IErMin= 8 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-11 BMatP= 7.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-04 0.274D-02-0.405D-03-0.194D-01-0.217D-01 0.225D-01 Coeff-Com: 0.309D+00 0.708D+00 Coeff: -0.441D-04 0.274D-02-0.405D-03-0.194D-01-0.217D-01 0.225D-01 Coeff: 0.309D+00 0.708D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=9.40D-07 DE=-7.19D-10 OVMax= 2.96D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.20D+00 1.00D+00 1.25D+00 1.05D+00 CP: 1.03D+00 1.09D+00 9.97D-01 E= -1556.36764938847 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 9.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36764938847 IErMin= 9 ErrMin= 9.51D-08 ErrMax= 9.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-12 BMatP= 9.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-04 0.122D-02 0.344D-03-0.494D-02-0.128D-01-0.120D-01 Coeff-Com: 0.592D-01 0.286D+00 0.683D+00 Coeff: -0.622D-04 0.122D-02 0.344D-03-0.494D-02-0.128D-01-0.120D-01 Coeff: 0.592D-01 0.286D+00 0.683D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=4.08D-07 DE=-2.56D-10 OVMax= 9.31D-07 Error on total polarization charges = 0.01662 SCF Done: E(RM062X) = -1556.36764939 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0036 KE= 1.550796732059D+03 PE=-8.258549846101D+03 EE= 2.851577839441D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.40 (included in total energy above) Leave Link 502 at Mon Mar 12 11:26:21 2018, MaxMem= 3087007744 cpu: 15391.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 11:26:22 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 0.45470826D+02 Leave Link 801 at Mon Mar 12 11:26:22 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 11:26:22 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 11:26:23 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 11:26:23 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 11:26:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51520 LenP2D= 109705. LDataN: DoStor=T MaxTD1= 7 Len= 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 11:26:48 2018, MaxMem= 3087007744 cpu: 306.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 11:26:49 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 11:32:21 2018, MaxMem= 3087007744 cpu: 3978.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.51099814D+00 6.97058679D-01-3.04427589D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002291281 -0.000231672 0.001547213 2 6 0.000377297 -0.000049993 0.000220837 3 6 0.000152232 0.000097887 0.000009405 4 6 0.000315857 -0.000169761 0.000222665 5 6 -0.000076036 0.000095127 -0.000109046 6 6 0.000046165 -0.000172553 0.000049405 7 6 -0.000128968 -0.000036334 -0.000078253 8 8 0.002412983 -0.000652690 0.002106214 9 14 -0.003029675 -0.000467168 -0.000866095 10 1 -0.000067364 -0.000047486 0.000210692 11 6 0.001542069 0.000572795 -0.000356753 12 6 0.000041924 -0.000093140 0.000377330 13 6 -0.000907432 -0.000297712 -0.000800280 14 6 -0.000876946 -0.000178208 -0.000625566 15 6 -0.000652578 -0.000099563 -0.000490712 16 6 -0.000775210 0.000196360 -0.000274173 17 6 -0.000562382 0.000202858 -0.000169659 18 6 -0.000607298 0.000340172 -0.000069738 19 1 -0.000077887 -0.000021257 -0.000063385 20 1 -0.000049067 -0.000018732 -0.000034121 21 1 -0.000066826 0.000032981 -0.000013373 22 1 -0.000040168 0.000026789 0.000004528 23 1 -0.000040155 0.000048688 0.000017211 24 1 -0.000007822 0.000001395 0.000051360 25 1 -0.000012899 -0.000003271 0.000044002 26 6 0.000713060 0.000115533 -0.000261103 27 6 0.000014430 -0.000198475 -0.000277096 28 1 -0.000025581 -0.000005219 -0.000013049 29 1 0.000014159 0.000017424 -0.000000778 30 1 0.000045569 -0.000019958 0.000032389 31 1 0.000046267 -0.000007733 -0.000069895 32 1 0.000057231 0.000040533 0.000030828 33 1 -0.000011121 -0.000030625 -0.000065836 34 1 0.000109847 0.000023875 -0.000107415 35 1 0.000193593 0.000089751 -0.000036883 36 1 -0.000018541 0.000014411 -0.000017365 37 1 0.000000229 -0.000023054 0.000004783 38 1 -0.000038080 -0.000027534 -0.000007135 39 8 -0.000572228 0.000141715 -0.000230712 40 8 -0.000109105 0.000301465 -0.000019442 41 6 0.000151204 0.000112414 0.000060725 42 6 0.000127593 0.000295138 0.000034062 43 1 0.000036639 -0.000024631 0.000017038 44 1 0.000031409 0.000043476 0.000007072 45 1 0.000020915 0.000019276 0.000010001 46 1 0.000011417 0.000046705 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029675 RMS 0.000528602 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 11:32:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.041568 -0.134353 0.453225 2 6 1.942825 1.663687 0.563082 3 6 2.944326 2.468236 0.022081 4 6 0.849163 2.248398 1.193390 5 6 2.854352 3.847745 0.117129 6 6 0.759500 3.631371 1.285022 7 6 1.761256 4.428828 0.749845 8 8 0.864154 -0.805354 1.086788 9 14 -1.196067 -0.944778 -0.195373 10 1 -0.405678 0.225898 -0.630252 11 6 3.620669 -0.715055 1.133830 12 6 2.385048 -0.613432 -1.275525 13 6 -2.893806 -0.256750 -0.585373 14 6 -4.072875 -0.845211 -0.120238 15 6 -2.996638 0.904097 -1.352499 16 6 -5.311678 -0.303118 -0.427564 17 6 -4.232662 1.453084 -1.668741 18 6 -5.391855 0.845751 -1.206472 19 1 -4.011158 -1.732599 0.498415 20 1 -2.092922 1.392031 -1.705318 21 1 -6.217072 -0.769859 -0.059151 22 1 -4.293821 2.353736 -2.267192 23 1 -6.358769 1.270788 -1.446285 24 1 1.664051 -1.399999 -1.512468 25 1 2.225788 0.209803 -1.970552 26 6 4.073137 -1.766568 0.113676 27 6 3.825342 -1.152329 -1.267867 28 1 1.691710 5.506644 0.823466 29 1 3.798198 2.020568 -0.476165 30 1 0.076502 1.613902 1.610667 31 1 5.117300 -2.042163 0.257716 32 1 3.471528 -2.672685 0.226937 33 1 4.529946 -0.331268 -1.423488 34 1 4.337476 0.107624 1.182670 35 1 3.463121 -1.100487 2.140043 36 1 3.634146 4.470520 -0.301748 37 1 -0.092513 4.084994 1.774774 38 1 3.981942 -1.872845 -2.070055 39 8 -0.648558 -2.231965 -1.093156 40 8 -1.542491 -1.810418 1.181626 41 6 -0.853692 -3.446804 -0.377468 42 6 -0.919983 -3.083763 1.111158 43 1 -1.791977 -3.904804 -0.706255 44 1 -0.034835 -4.134942 -0.593414 45 1 -1.519390 -3.804796 1.669379 46 1 0.080024 -3.027837 1.545238 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 2.15274 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. Point Number 9 in FORWARD 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 11:32:21 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.048482 -0.135089 0.457989 2 6 0 1.945868 1.663322 0.564830 3 6 0 2.945514 2.469023 0.022176 4 6 0 0.851686 2.247052 1.195186 5 6 0 2.853743 3.848495 0.116247 6 6 0 0.759869 3.630020 1.285439 7 6 0 1.760240 4.428539 0.749206 8 8 0 0.878339 -0.809090 1.099131 9 14 0 -1.206419 -0.946513 -0.198284 10 1 0 -0.408137 0.225352 -0.610593 11 6 0 3.632787 -0.710574 1.130920 12 6 0 2.385336 -0.614167 -1.272582 13 6 0 -2.900892 -0.259167 -0.591556 14 6 0 -4.079730 -0.846574 -0.125174 15 6 0 -3.001737 0.903304 -1.356355 16 6 0 -5.317819 -0.301574 -0.429754 17 6 0 -4.237151 1.454696 -1.670109 18 6 0 -5.396644 0.848454 -1.207043 19 1 0 -4.018534 -1.734733 0.492471 20 1 0 -2.097482 1.390511 -1.708721 21 1 0 -6.223618 -0.766769 -0.060459 22 1 0 -4.297749 2.356440 -2.266928 23 1 0 -6.363099 1.275656 -1.444807 24 1 0 1.663027 -1.400090 -1.507569 25 1 0 2.224518 0.209454 -1.966831 26 6 0 4.078785 -1.765570 0.111609 27 6 0 3.825400 -1.153940 -1.270086 28 1 0 1.689277 5.506311 0.822182 29 1 0 3.799656 2.022127 -0.476314 30 1 0 0.080663 1.611485 1.613893 31 1 0 5.123115 -2.042885 0.251165 32 1 0 3.475980 -2.670275 0.229882 33 1 0 4.529733 -0.333444 -1.429955 34 1 0 4.350261 0.111896 1.172760 35 1 0 3.480758 -1.092820 2.139198 36 1 0 3.632466 4.472041 -0.303495 37 1 0 -0.092525 4.082851 1.775287 38 1 0 3.978484 -1.875944 -2.071639 39 8 0 -0.651954 -2.231087 -1.094478 40 8 0 -1.543130 -1.808552 1.181478 41 6 0 -0.852520 -3.445993 -0.376955 42 6 0 -0.918885 -3.081594 1.111425 43 1 0 -1.789310 -3.907577 -0.704870 44 1 0 -0.031305 -4.131301 -0.592688 45 1 0 -1.517533 -3.802747 1.670227 46 1 0 0.080913 -3.023303 1.545236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804502 0.000000 3 C 2.788547 1.393886 0.000000 4 C 2.765931 1.391159 2.410257 0.000000 5 C 4.078501 2.408411 1.385718 2.781540 0.000000 6 C 4.064633 2.407025 2.778631 1.388948 2.408122 7 C 4.581985 2.777566 2.402738 2.404840 1.390266 8 O 1.494850 2.745527 4.022321 3.057767 5.153774 9 Si 3.418111 4.162991 5.380802 4.046778 6.290942 10 H 2.703103 2.998453 4.084291 2.989191 4.929029 11 C 1.814949 2.966738 3.436785 4.060320 4.735143 12 C 1.826982 2.959083 3.390613 4.077810 4.697191 13 C 5.060953 5.340812 6.480752 4.853393 7.105610 14 C 6.196876 6.563803 7.769745 5.969315 8.377052 15 C 5.465786 5.361658 6.302508 4.812992 6.717839 16 C 7.421469 7.590202 8.727148 6.870132 9.181265 17 C 6.823885 6.577857 7.448715 5.893556 7.694292 18 C 7.692177 7.597106 8.586548 6.838743 8.878076 19 H 6.274452 6.864846 8.148049 6.329887 8.862403 20 H 4.920478 4.646734 5.439760 4.226574 5.821239 21 H 8.312368 8.546159 9.723691 7.792284 10.184812 22 H 7.342175 6.890719 7.597205 6.206036 7.684373 23 H 8.738737 8.557327 9.498759 7.743791 9.695698 24 H 2.369013 3.709357 4.353725 4.611377 5.621586 25 H 2.455494 2.932692 3.095421 4.004351 4.240018 26 C 2.626895 4.063502 4.384527 5.262076 5.746170 27 C 2.679876 3.851821 3.945884 5.146580 5.281135 28 H 5.664544 3.860134 3.382789 3.385774 2.145386 29 H 2.931401 2.156212 1.085250 3.396326 2.140444 30 H 2.873838 2.140610 3.387669 1.083391 3.864858 31 H 3.624338 4.891754 5.015146 6.126976 6.314793 32 H 2.918382 4.607982 5.170775 5.656752 6.549386 33 H 3.124145 3.826565 3.531608 5.203687 4.763223 34 H 2.422826 2.925339 2.975433 4.098710 4.161484 35 H 2.407307 3.525740 4.177917 4.354070 5.376065 36 H 4.930974 3.389322 2.142440 3.863853 1.082313 37 H 4.910214 3.387384 3.861026 2.144344 3.389371 38 H 3.626914 4.858899 4.932527 6.119486 6.230657 39 O 3.754427 4.966730 6.023265 5.249498 7.121593 40 O 4.027853 4.960572 6.307896 4.709910 7.243576 41 C 4.480517 5.901104 7.040722 6.147089 8.196901 42 C 4.232510 5.569543 6.850503 5.615728 7.952939 43 H 5.505684 6.826318 7.975473 6.961647 9.076830 44 H 4.625922 6.231109 7.266621 6.682780 8.514883 45 H 5.257158 6.564676 7.872100 6.514517 8.947873 46 H 3.659948 5.138454 6.378973 5.337908 7.546669 6 7 8 9 10 6 C 0.000000 7 C 1.387775 0.000000 8 O 4.444597 5.322871 0.000000 9 Si 5.197343 6.212083 2.459347 0.000000 10 H 4.068284 4.921148 2.376604 1.476658 0.000000 11 C 5.207522 5.482939 2.756392 5.023978 4.498655 12 C 5.215240 5.468753 2.816746 3.763678 2.991072 13 C 5.661277 6.745249 4.176532 1.870387 2.539478 14 C 6.741768 7.918118 5.107129 2.875978 3.855547 15 C 5.344505 6.287853 4.900683 2.825972 2.782542 16 C 7.438925 8.594349 6.402143 4.168110 4.941187 17 C 6.199798 7.117972 6.241927 4.137319 4.158751 18 C 7.200848 8.238015 6.887764 4.668778 5.062529 19 H 7.227898 8.452578 5.020380 3.001071 4.253663 20 H 4.705831 5.491178 4.645190 2.921831 2.327524 21 H 8.361357 9.559748 7.196126 5.022310 5.925097 22 H 6.310373 7.077421 6.938502 4.974445 4.734349 23 H 7.983354 8.985710 7.953377 5.751800 6.104147 24 H 5.823967 6.251032 2.785660 3.186483 2.781429 25 H 4.941935 5.039155 3.499965 4.029310 2.961504 26 C 6.442474 6.644484 3.483232 5.357263 4.961634 27 C 6.230125 6.285419 3.797009 5.148881 4.501134 28 H 2.144499 1.082568 6.373274 7.146002 5.860079 29 H 3.863858 3.384071 4.362558 5.826740 4.577330 30 H 2.154921 3.391822 2.600086 3.388794 2.666202 31 H 7.231147 7.310014 4.501047 6.439490 6.040056 32 H 6.941554 7.321654 3.311698 5.007948 4.917055 33 H 6.106905 5.924130 4.467124 5.898839 5.036484 34 H 5.028002 5.051832 3.592754 5.820368 5.082871 35 H 5.517006 5.947913 2.816883 5.239738 4.941906 36 H 3.389030 2.148326 6.119062 7.265439 5.869851 37 H 1.082397 2.145945 5.032976 5.516361 4.546684 38 H 7.207294 7.254260 4.561015 5.590753 5.078637 39 O 6.481499 7.319049 3.029157 1.661543 2.515489 40 O 5.907003 7.071097 2.620919 1.661395 2.938791 41 C 7.445354 8.372753 3.482522 2.530725 3.705514 42 C 6.920568 7.981918 2.897316 2.521227 3.763257 43 H 8.202135 9.176300 4.468936 3.060114 4.358627 44 H 8.024426 8.847665 3.837550 3.417503 4.372957 45 H 7.783357 8.907646 3.876640 3.427274 4.760093 46 H 6.692920 7.680088 2.395336 3.001690 3.929444 11 12 13 14 15 11 C 0.000000 12 C 2.709658 0.000000 13 C 6.771975 5.341725 0.000000 14 C 7.815317 6.570208 1.397218 0.000000 15 C 7.266914 5.597347 1.395144 2.395819 0.000000 16 C 9.094852 7.755429 2.422708 1.386600 2.770299 17 C 8.629605 6.949500 2.426147 2.776229 1.388785 18 C 9.456598 7.918508 2.799004 2.403710 2.400183 19 H 7.745917 6.736515 2.145119 1.083539 3.378058 20 H 6.731575 4.929970 2.148247 3.382525 1.085915 21 H 9.928306 8.695207 3.402974 2.146349 3.853442 22 H 9.156710 7.380843 3.405801 3.859266 2.149510 23 H 10.511765 8.951883 3.882086 3.385124 3.383079 24 H 3.364076 1.092989 4.792717 5.932676 5.204662 25 H 3.525015 1.089126 5.327364 6.652099 5.307339 26 C 1.533273 2.471737 7.174927 8.213524 7.707892 27 C 2.449184 1.537902 6.819386 7.993520 7.130883 28 H 6.520906 6.506365 7.503935 8.633543 6.923822 29 H 3.174697 3.095866 7.079189 8.392702 6.948754 30 H 4.271159 4.312399 4.153675 5.135687 4.338789 31 H 2.184056 3.443613 8.262961 9.287903 8.790755 32 H 2.162611 2.770286 6.866783 7.780791 7.566204 33 H 2.739493 2.168412 7.478143 8.722878 7.632693 34 H 1.092235 3.219906 7.471929 8.583009 7.815025 35 H 1.088967 3.615148 6.991241 7.896138 7.630606 36 H 5.377457 5.325784 8.071684 9.370028 7.606382 37 H 6.104922 6.123012 5.687002 6.618820 5.327309 38 H 3.425489 2.183734 7.220141 8.353630 7.547141 39 O 5.061952 3.445473 3.033005 3.821789 3.926126 40 O 5.291335 4.783494 2.718044 3.011159 3.990275 41 C 5.465727 4.393756 3.794435 4.151537 4.949216 42 C 5.132235 4.763356 3.846374 4.063918 5.129096 43 H 6.556683 5.347571 3.815672 3.866758 5.003898 44 H 5.300733 4.321185 4.819539 5.234286 5.895244 45 H 6.031433 5.836056 4.425642 4.304333 5.788781 46 H 4.258660 4.365134 4.593200 4.983911 5.774097 16 17 18 19 20 16 C 0.000000 17 C 2.406410 0.000000 18 C 1.390308 1.387942 0.000000 19 H 2.143032 3.859664 3.385320 0.000000 20 H 3.856097 2.140980 3.380825 4.278182 0.000000 21 H 1.083170 3.387025 2.146507 2.470846 4.939194 22 H 3.388331 1.083054 2.145914 4.942665 2.466939 23 H 2.147230 2.145337 1.083083 4.279307 4.275316 24 H 7.148471 6.556548 7.415202 6.032602 4.687146 25 H 7.714312 6.587248 7.685551 6.985967 4.487894 26 C 9.525362 9.093922 9.917445 8.106330 7.170824 27 C 9.221233 8.483497 9.437141 8.060473 6.461204 28 H 9.186853 7.599319 8.719155 9.226080 6.138797 29 H 9.409044 8.144777 9.299645 8.727923 6.057557 30 H 6.081110 5.427041 6.208123 5.409084 3.979060 31 H 10.607023 10.175409 11.006886 9.150024 8.232034 32 H 9.131089 8.950852 9.652444 7.557245 7.163215 33 H 9.898268 8.950608 9.998977 8.873117 6.853445 34 H 9.808710 9.144870 10.060225 8.597067 7.177129 35 H 9.200030 8.975900 9.683705 7.704749 7.217352 36 H 10.144503 8.538318 9.770957 9.884099 6.656034 37 H 7.168618 5.996322 6.891247 7.134665 4.838064 38 H 9.570564 8.874179 9.801168 8.399221 6.907880 39 O 5.092659 5.173972 5.657590 3.754815 3.947508 40 O 4.372109 5.102753 5.254930 2.570565 4.346788 41 C 5.461599 6.094647 6.307169 3.702426 5.168685 42 C 5.427188 6.271024 6.393035 3.435835 5.416829 43 H 5.052656 5.973072 5.990399 3.335314 5.401151 44 H 6.529977 7.074839 7.345901 4.776935 6.000419 45 H 5.577662 6.796681 6.705211 3.452361 6.222826 46 H 6.360401 7.002613 7.250460 4.424273 5.900457 21 22 23 24 25 21 H 0.000000 22 H 4.281579 0.000000 23 H 2.471311 2.471770 0.000000 24 H 8.043282 7.086535 8.460629 0.000000 25 H 8.715404 6.873104 8.669282 1.765454 0.000000 26 C 10.352136 9.634039 10.986556 2.931075 3.414519 27 C 10.128961 8.905167 10.475636 2.189256 2.215202 28 H 10.136297 7.436987 9.374350 7.288814 6.010139 29 H 10.412344 8.299760 10.236053 4.164161 2.826390 30 H 6.942875 5.897985 7.140763 4.617032 4.402657 31 H 11.422519 10.698015 12.075684 3.934278 4.288870 32 H 9.888875 9.588159 10.732308 2.814055 3.832042 33 H 10.848864 9.266091 11.011050 3.059700 2.428373 34 H 10.681751 9.573792 11.089728 4.085522 3.792800 35 H 9.955889 9.582093 10.740405 4.086253 4.487040 36 H 11.164524 8.439143 10.556078 6.309549 4.787343 37 H 8.029887 6.083084 7.587453 6.627348 5.863048 38 H 10.457438 9.297701 10.829305 2.430217 2.726953 39 O 5.852936 5.975940 6.710972 2.494061 3.871864 40 O 4.953250 6.068491 6.296175 4.204433 5.308424 41 C 6.010583 7.007840 7.334900 3.433945 5.035688 42 C 5.905245 7.238936 7.426938 4.043866 5.494328 43 H 5.472023 6.926052 6.952191 4.341710 5.886706 44 H 7.067396 7.943325 8.369762 3.341748 5.081256 45 H 5.861712 7.820893 7.679396 5.097755 6.582469 46 H 6.886023 7.914980 8.303414 3.802305 5.232626 26 27 28 29 30 26 C 0.000000 27 C 1.532116 0.000000 28 H 7.687322 7.300654 0.000000 29 H 3.843204 3.273856 4.275434 0.000000 30 H 5.444844 5.476126 4.287670 4.285849 0.000000 31 H 1.089498 2.188263 8.313102 4.336483 6.374776 32 H 1.093550 2.161312 8.390452 4.756271 5.637121 33 H 2.151920 1.093095 6.873358 2.644080 5.730793 34 H 2.173619 2.800949 6.025235 2.582942 4.546738 35 H 2.218410 3.427204 6.963653 4.079889 4.376055 36 H 6.267320 5.711671 2.472417 2.461686 4.947167 37 H 7.373715 7.214458 2.471734 4.946248 2.482678 38 H 2.188336 1.089593 8.253022 4.215684 6.398306 39 O 4.904207 4.608447 8.307965 6.187793 4.757874 40 O 5.722971 5.937996 8.005297 6.779951 3.810557 41 C 5.232617 5.285274 9.383092 7.180037 5.514743 42 C 5.263863 5.647626 8.979883 7.129762 4.824579 43 H 6.299950 6.279088 10.151540 8.151697 6.271644 44 H 4.794325 4.919117 9.891705 7.249447 6.153140 45 H 6.156148 6.648951 9.882378 8.173695 5.645469 46 H 4.429465 5.043980 8.709992 6.585748 4.635297 31 32 33 34 35 31 H 0.000000 32 H 1.762703 0.000000 33 H 2.469910 3.053888 0.000000 34 H 2.467736 3.064941 2.646632 0.000000 35 H 2.676682 2.476666 3.796821 1.772393 0.000000 36 H 6.706261 7.163914 5.016641 4.658908 6.079263 37 H 8.188436 7.792767 7.151399 5.989146 6.299869 38 H 2.594892 2.486055 1.759244 3.823068 4.311862 39 O 5.932757 4.357369 5.528425 5.970938 5.369509 40 O 6.734925 5.180692 6.773123 6.198408 5.164199 41 C 6.170207 4.439133 6.305982 6.490695 5.535860 42 C 6.190697 4.501238 6.610475 6.161659 4.936436 43 H 7.223067 5.488894 7.295922 7.574694 6.617039 44 H 5.625088 3.887450 5.993980 6.349775 5.387964 45 H 7.014917 5.319048 7.629982 7.071274 5.704959 46 H 5.297135 3.658042 5.989917 5.309948 3.954555 36 37 38 39 40 36 H 0.000000 37 H 4.283499 0.000000 38 H 6.598710 8.177970 0.000000 39 O 7.994613 6.958041 4.745728 0.000000 40 O 8.272714 6.096351 6.409020 2.480465 0.000000 41 C 9.100316 7.867225 5.354961 1.425153 2.363656 42 C 8.931640 7.242434 5.964035 2.379206 1.419586 43 H 9.988732 8.536815 6.266022 2.063005 2.832812 44 H 9.355445 8.548880 4.832426 2.061022 3.290660 45 H 9.944355 8.014009 6.922452 3.295897 2.053374 46 H 8.497736 7.111992 5.439603 2.851805 2.060450 41 42 43 44 45 41 C 0.000000 42 C 1.533775 0.000000 43 H 1.094607 2.176882 0.000000 44 H 1.091138 2.189449 1.775731 0.000000 45 H 2.181850 1.091193 2.392894 2.727198 0.000000 46 H 2.178252 1.091415 3.056575 2.410596 1.782747 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): 0.3061309 0.1630996 0.1198284 Leave Link 202 at Mon Mar 12 11:32:22 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 2298.3705917223 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035146617 Hartrees. Nuclear repulsion after empirical dispersion term = 2298.3670770606 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3725 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-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) = 7.28% GePol: Cavity surface area = 406.203 Ang**2 GePol: Cavity volume = 514.230 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086177883 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2298.3584592724 Hartrees. Leave Link 301 at Mon Mar 12 11:32:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51498 LenP2D= 109658. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.08D-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 11:32:26 2018, MaxMem= 3087007744 cpu: 39.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 11:32:26 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000046 0.000104 -0.000019 Rot= 1.000000 -0.000005 -0.000026 -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= -1555.75151627771 Leave Link 401 at Mon Mar 12 11:32:36 2018, MaxMem= 3087007744 cpu: 115.1 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 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 1.03D-14 for 2625. Iteration 1 A*A^-1 deviation from orthogonality is 9.44D-15 for 1996 127. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3410. Iteration 1 A^-1*A deviation from orthogonality is 5.81D-11 for 3078 2400. E= -1556.36788155399 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36788155399 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=2.05D-03 OVMax= 3.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.28D-05 CP: 1.00D+00 E= -1556.36805492731 Delta-E= -0.000173373327 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36805492731 IErMin= 2 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-06 BMatP= 1.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.104D+01 Coeff: -0.367D-01 0.104D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=4.96D-04 DE=-1.73D-04 OVMax= 1.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.77D-06 CP: 1.00D+00 1.10D+00 E= -1556.36806171188 Delta-E= -0.000006784562 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36806171188 IErMin= 3 ErrMin= 5.42D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-06 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-01 0.572D+00 0.497D+00 Coeff: -0.693D-01 0.572D+00 0.497D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=5.04D-04 DE=-6.78D-06 OVMax= 5.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.46D-06 CP: 1.00D+00 1.17D+00 8.10D-01 E= -1556.36806835978 Delta-E= -0.000006647902 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36806835978 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-02-0.288D-01 0.112D+00 0.925D+00 Coeff: -0.854D-02-0.288D-01 0.112D+00 0.925D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=9.36D-05 DE=-6.65D-06 OVMax= 2.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.64D-07 CP: 1.00D+00 1.18D+00 9.42D-01 1.10D+00 E= -1556.36806870823 Delta-E= -0.000000348449 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36806870823 IErMin= 5 ErrMin= 4.06D-06 ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.587D-01 0.453D-02 0.383D+00 0.669D+00 Coeff: 0.195D-02-0.587D-01 0.453D-02 0.383D+00 0.669D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=4.08D-05 DE=-3.48D-07 OVMax= 6.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 1.19D+00 9.67D-01 1.19D+00 8.91D-01 E= -1556.36806875928 Delta-E= -0.000000051049 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36806875928 IErMin= 6 ErrMin= 2.93D-06 ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-09 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.208D-01-0.155D-01 0.185D-01 0.306D+00 0.710D+00 Coeff: 0.200D-02-0.208D-01-0.155D-01 0.185D-01 0.306D+00 0.710D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=1.64D-05 DE=-5.10D-08 OVMax= 2.96D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.19D+00 9.77D-01 1.21D+00 9.91D-01 CP: 9.59D-01 E= -1556.36806876843 Delta-E= -0.000000009155 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36806876843 IErMin= 7 ErrMin= 8.16D-07 ErrMax= 8.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 8.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.360D-03-0.573D-02-0.374D-01 0.347D-01 0.245D+00 Coeff-Com: 0.764D+00 Coeff: 0.466D-03-0.360D-03-0.573D-02-0.374D-01 0.347D-01 0.245D+00 Coeff: 0.764D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=5.07D-06 DE=-9.15D-09 OVMax= 8.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.19D+00 9.78D-01 1.21D+00 1.03D+00 CP: 1.02D+00 1.02D+00 E= -1556.36806876907 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36806876907 IErMin= 8 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-04 0.251D-02-0.574D-03-0.190D-01-0.212D-01 0.219D-01 Coeff-Com: 0.303D+00 0.713D+00 Coeff: -0.330D-04 0.251D-02-0.574D-03-0.190D-01-0.212D-01 0.219D-01 Coeff: 0.303D+00 0.713D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=8.01D-07 DE=-6.43D-10 OVMax= 2.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.19D+00 9.78D-01 1.22D+00 1.03D+00 CP: 1.04D+00 1.10D+00 1.00D+00 E= -1556.36806876919 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36806876919 IErMin= 9 ErrMin= 8.92D-08 ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-12 BMatP= 7.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-04 0.117D-02 0.267D-03-0.507D-02-0.127D-01-0.126D-01 Coeff-Com: 0.575D-01 0.292D+00 0.679D+00 Coeff: -0.570D-04 0.117D-02 0.267D-03-0.507D-02-0.127D-01-0.126D-01 Coeff: 0.575D-01 0.292D+00 0.679D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=3.97D-07 DE=-1.22D-10 OVMax= 9.02D-07 Error on total polarization charges = 0.01661 SCF Done: E(RM062X) = -1556.36806877 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0036 KE= 1.550804450499D+03 PE=-8.255673575495D+03 EE= 2.850142596954D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.41 (included in total energy above) Leave Link 502 at Mon Mar 12 11:53:57 2018, MaxMem= 3087007744 cpu: 15303.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 11:53:57 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 0.47536025D+02 Leave Link 801 at Mon Mar 12 11:53:58 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 11:53:58 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 11:53:58 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 11:53:58 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 11:53:58 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= 51498 LenP2D= 109658. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 283 Leave Link 701 at Mon Mar 12 11:54:24 2018, MaxMem= 3087007744 cpu: 307.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 11:54:24 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 Mon Mar 12 11:59:55 2018, MaxMem= 3087007744 cpu: 3963.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.43423022D+00 6.86995526D-01-3.33742898D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002467095 -0.000234141 0.001663455 2 6 0.000415283 -0.000052680 0.000247401 3 6 0.000166212 0.000105889 0.000010369 4 6 0.000350248 -0.000184441 0.000254948 5 6 -0.000086534 0.000101981 -0.000126009 6 6 0.000053659 -0.000188482 0.000058939 7 6 -0.000143551 -0.000041048 -0.000090799 8 8 0.002543344 -0.000673167 0.002239505 9 14 -0.003144035 -0.000483443 -0.000892053 10 1 -0.000062993 -0.000049137 0.000213853 11 6 0.001655774 0.000615889 -0.000393376 12 6 0.000035447 -0.000112467 0.000416981 13 6 -0.000970469 -0.000312090 -0.000846160 14 6 -0.000946082 -0.000183835 -0.000675199 15 6 -0.000709763 -0.000106321 -0.000529541 16 6 -0.000838940 0.000212214 -0.000302343 17 6 -0.000614996 0.000218214 -0.000186220 18 6 -0.000663350 0.000370429 -0.000076935 19 1 -0.000084618 -0.000022227 -0.000068434 20 1 -0.000053530 -0.000019297 -0.000038215 21 1 -0.000072502 0.000034812 -0.000015267 22 1 -0.000043868 0.000028811 0.000004153 23 1 -0.000044230 0.000052837 0.000018558 24 1 -0.000008986 -0.000000092 0.000058183 25 1 -0.000015783 -0.000005176 0.000047552 26 6 0.000780993 0.000132059 -0.000287377 27 6 0.000006976 -0.000220411 -0.000300700 28 1 -0.000028432 -0.000005920 -0.000015312 29 1 0.000015632 0.000019123 -0.000000716 30 1 0.000050971 -0.000021097 0.000036509 31 1 0.000052729 -0.000005843 -0.000075975 32 1 0.000064374 0.000041482 0.000033350 33 1 -0.000013371 -0.000033944 -0.000072877 34 1 0.000117042 0.000028497 -0.000117285 35 1 0.000209715 0.000096675 -0.000039889 36 1 -0.000021011 0.000015508 -0.000020163 37 1 0.000000577 -0.000025128 0.000005804 38 1 -0.000042485 -0.000030651 -0.000007292 39 8 -0.000637706 0.000134574 -0.000248773 40 8 -0.000150924 0.000292290 -0.000020751 41 6 0.000162918 0.000111976 0.000064959 42 6 0.000139109 0.000308864 0.000036452 43 1 0.000039929 -0.000028041 0.000018827 44 1 0.000034197 0.000046646 0.000007435 45 1 0.000024043 0.000019481 0.000011039 46 1 0.000011894 0.000050828 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144035 RMS 0.000561220 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 11:59:55 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 2.048482 -0.135089 0.457989 2 6 1.945868 1.663322 0.564830 3 6 2.945514 2.469023 0.022176 4 6 0.851686 2.247052 1.195186 5 6 2.853743 3.848495 0.116247 6 6 0.759869 3.630020 1.285439 7 6 1.760240 4.428539 0.749206 8 8 0.878339 -0.809090 1.099131 9 14 -1.206419 -0.946513 -0.198284 10 1 -0.408137 0.225352 -0.610593 11 6 3.632787 -0.710574 1.130920 12 6 2.385336 -0.614167 -1.272582 13 6 -2.900892 -0.259167 -0.591556 14 6 -4.079730 -0.846574 -0.125174 15 6 -3.001737 0.903304 -1.356355 16 6 -5.317819 -0.301574 -0.429754 17 6 -4.237151 1.454696 -1.670109 18 6 -5.396644 0.848454 -1.207043 19 1 -4.018534 -1.734733 0.492471 20 1 -2.097482 1.390511 -1.708721 21 1 -6.223618 -0.766769 -0.060459 22 1 -4.297749 2.356440 -2.266928 23 1 -6.363099 1.275656 -1.444807 24 1 1.663027 -1.400090 -1.507569 25 1 2.224518 0.209454 -1.966831 26 6 4.078785 -1.765570 0.111609 27 6 3.825400 -1.153940 -1.270086 28 1 1.689277 5.506311 0.822182 29 1 3.799656 2.022127 -0.476314 30 1 0.080663 1.611485 1.613893 31 1 5.123115 -2.042885 0.251165 32 1 3.475980 -2.670275 0.229882 33 1 4.529733 -0.333444 -1.429955 34 1 4.350261 0.111896 1.172760 35 1 3.480758 -1.092820 2.139198 36 1 3.632466 4.472041 -0.303495 37 1 -0.092525 4.082851 1.775287 38 1 3.978484 -1.875944 -2.071639 39 8 -0.651954 -2.231087 -1.094478 40 8 -1.543130 -1.808552 1.181478 41 6 -0.852520 -3.445993 -0.376955 42 6 -0.918885 -3.081594 1.111425 43 1 -1.789310 -3.907577 -0.704870 44 1 -0.031305 -4.131301 -0.592688 45 1 -1.517533 -3.802747 1.670227 46 1 0.080913 -3.023303 1.545236 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.42187 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. Point Number 10 in FORWARD 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 11:59:56 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 2.055465 -0.135795 0.462800 2 6 0 1.949007 1.662949 0.566682 3 6 0 2.946736 2.469815 0.022276 4 6 0 0.854319 2.245676 1.197123 5 6 0 2.853088 3.849249 0.115290 6 6 0 0.760272 3.628631 1.285908 7 6 0 1.759174 4.428231 0.748507 8 8 0 0.892385 -0.812690 1.111436 9 14 0 -1.216475 -0.948191 -0.201082 10 1 0 -0.410583 0.224402 -0.591720 11 6 0 3.645006 -0.706054 1.127903 12 6 0 2.385552 -0.615014 -1.269516 13 6 0 -2.907986 -0.261517 -0.597700 14 6 0 -4.086665 -0.847893 -0.130180 15 6 0 -3.006952 0.902513 -1.360266 16 6 0 -5.324056 -0.300008 -0.432028 17 6 0 -4.241763 1.456321 -1.671520 18 6 0 -5.401565 0.851214 -1.207637 19 1 0 -4.026037 -1.736833 0.486444 20 1 0 -2.102187 1.388994 -1.712252 21 1 0 -6.230241 -0.763706 -0.061869 22 1 0 -4.301772 2.359150 -2.266714 23 1 0 -6.367554 1.280602 -1.443306 24 1 0 1.661919 -1.400327 -1.502385 25 1 0 2.223049 0.208936 -1.963020 26 6 0 4.084608 -1.764502 0.109478 27 6 0 3.825388 -1.155615 -1.272350 28 1 0 1.686728 5.505958 0.820761 29 1 0 3.801149 2.023722 -0.476479 30 1 0 0.084983 1.609060 1.617353 31 1 0 5.129146 -2.043338 0.244478 32 1 0 3.480819 -2.667884 0.232902 33 1 0 4.529384 -0.335693 -1.436680 34 1 0 4.362944 0.116343 1.162554 35 1 0 3.498794 -1.085046 2.138274 36 1 0 3.630676 4.473581 -0.305405 37 1 0 -0.092504 4.080644 1.775871 38 1 0 3.974823 -1.879188 -2.073202 39 8 0 -0.655509 -2.230292 -1.095820 40 8 0 -1.543960 -1.806843 1.181298 41 6 0 -0.851330 -3.445229 -0.376433 42 6 0 -0.917788 -3.079454 1.111695 43 1 0 -1.786569 -3.910521 -0.703424 44 1 0 -0.027697 -4.127627 -0.591957 45 1 0 -1.515502 -3.800842 1.671124 46 1 0 0.081824 -3.018657 1.545193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804884 0.000000 3 C 2.788841 1.393870 0.000000 4 C 2.766476 1.391175 2.410127 0.000000 5 C 4.078914 2.408531 1.385734 2.781525 0.000000 6 C 4.065211 2.407131 2.778533 1.388989 2.408090 7 C 4.582549 2.777747 2.402730 2.404904 1.390263 8 O 1.493878 2.746270 4.022620 3.059803 5.154642 9 Si 3.436032 4.174661 5.391195 4.055114 6.298957 10 H 2.706132 2.996495 4.085397 2.980854 4.928582 11 C 1.814992 2.967079 3.434551 4.062688 4.733213 12 C 1.827437 2.958262 3.391139 4.075847 4.697437 13 C 5.077038 5.352545 6.490171 4.864396 7.113137 14 C 6.211640 6.574137 7.778120 5.978731 8.383529 15 C 5.479938 5.371492 6.309855 4.822214 6.723138 16 C 7.435390 7.599215 8.734089 6.878006 9.185944 17 C 6.837049 6.586188 7.454572 5.901038 7.697772 18 C 7.705313 7.605132 8.592246 6.845690 8.881308 19 H 6.288763 6.875035 8.156648 6.339031 8.869296 20 H 4.933751 4.656260 5.446869 4.235480 5.826449 21 H 8.326012 8.554755 9.730347 7.799515 10.189092 22 H 7.354554 6.898193 7.602144 6.212594 7.686765 23 H 8.751381 8.564545 9.503587 7.749754 9.697804 24 H 2.369783 3.707711 4.353545 4.607918 5.620837 25 H 2.455916 2.930639 3.094624 4.001030 4.238891 26 C 2.625822 4.064142 4.385408 5.263010 5.747250 27 C 2.680187 3.853200 3.948649 5.147264 5.283898 28 H 5.665111 3.860319 3.382804 3.385852 2.145407 29 H 2.931411 2.156101 1.085254 3.396176 2.140457 30 H 2.874077 2.140421 3.387448 1.083398 3.864847 31 H 3.624072 4.894248 5.018051 6.130034 6.318204 32 H 2.914783 4.605863 5.169677 5.654316 6.548350 33 H 3.125421 3.829670 3.536128 5.206389 4.767842 34 H 2.424394 2.928164 2.974006 4.104352 4.160650 35 H 2.406550 3.524658 4.173638 4.355768 5.371840 36 H 4.931306 3.389424 2.142481 3.863846 1.082321 37 H 4.910834 3.387499 3.860938 2.144418 3.389334 38 H 3.626935 4.860005 4.935769 6.119401 6.234001 39 O 3.763721 4.970387 6.026385 5.250854 7.123051 40 O 4.032927 4.961656 6.308684 4.709024 7.243050 41 C 4.483985 5.901258 7.040741 6.145871 8.195969 42 C 4.233961 5.568298 6.849509 5.612902 7.951053 43 H 5.510885 6.828709 7.977437 6.963126 9.078035 44 H 4.624587 6.227406 7.262974 6.678155 8.510562 45 H 5.257796 6.563203 7.870922 6.511614 8.945898 46 H 3.657558 5.134325 6.375761 5.332083 7.542722 6 7 8 9 10 6 C 0.000000 7 C 1.387791 0.000000 8 O 4.446710 5.324500 0.000000 9 Si 5.202496 6.217887 2.487640 0.000000 10 H 4.060193 4.916934 2.382022 1.475477 0.000000 11 C 5.209237 5.482809 2.754735 5.045674 4.502294 12 C 5.213468 5.468006 2.817368 3.771890 2.997064 13 C 5.668981 6.751918 4.203303 1.868164 2.544243 14 C 6.748138 7.923598 5.131645 2.872817 3.856995 15 C 5.350321 6.292342 4.925045 2.823937 2.791350 16 C 7.443424 8.597793 6.425672 4.164817 4.943959 17 C 6.203682 7.120395 6.265200 4.134759 4.166718 18 C 7.204169 8.240007 6.910896 4.665403 5.067756 19 H 7.234369 8.458448 5.043364 2.998047 4.252104 20 H 4.711540 5.495671 4.667771 2.920711 2.339527 21 H 8.365190 9.562619 7.218784 5.019090 5.926679 22 H 6.313240 7.078681 6.960729 4.972364 4.743850 23 H 7.985472 8.986396 7.975920 5.748413 6.109522 24 H 5.820478 6.248845 2.787394 3.191077 2.786453 25 H 4.938579 5.036865 3.502380 4.034066 2.969296 26 C 6.443685 6.645747 3.478528 5.372550 4.965295 27 C 6.231262 6.287483 3.795068 5.158587 4.506789 28 H 2.144537 1.082573 6.375013 7.150440 5.855652 29 H 3.863764 3.384068 4.362066 5.838207 4.581432 30 H 2.155119 3.391981 2.602446 3.397063 2.653841 31 H 7.234837 7.313820 4.496249 6.454826 6.044044 32 H 6.939473 7.320161 3.303567 5.020982 4.918163 33 H 6.110201 5.928244 4.466339 5.909040 5.042909 34 H 5.032954 5.054051 3.593118 5.841460 5.086817 35 H 5.517678 5.945919 2.814594 5.265460 4.944769 36 H 3.389016 2.148326 6.119668 7.273332 5.871054 37 H 1.082408 2.145927 5.035494 5.519134 4.536218 38 H 7.207844 7.256354 4.558592 5.596531 5.084453 39 O 6.481053 7.319028 3.045908 1.661031 2.517862 40 O 5.904643 7.069240 2.632299 1.659971 2.924738 41 C 7.443127 8.370878 3.490639 2.529680 3.702269 42 C 6.916982 7.978932 2.900852 2.520888 3.751578 43 H 8.202600 9.176883 4.479628 3.058227 4.359289 44 H 8.019153 8.842650 3.838868 3.416839 4.368839 45 H 7.779756 8.904627 3.878172 3.425229 4.748042 46 H 6.686850 7.674917 2.389863 3.003645 3.914881 11 12 13 14 15 11 C 0.000000 12 C 2.709637 0.000000 13 C 6.790951 5.347695 0.000000 14 C 7.834642 6.575858 1.397031 0.000000 15 C 7.281965 5.602698 1.395086 2.396416 0.000000 16 C 9.112756 7.761358 2.422050 1.386516 2.770677 17 C 8.643712 6.955095 2.425493 2.776542 1.388647 18 C 9.472078 7.924193 2.797880 2.403506 2.400020 19 H 7.766522 6.741687 2.145219 1.083566 3.378611 20 H 6.744325 4.934760 2.148423 3.383011 1.085891 21 H 9.946828 8.701288 3.402454 2.146316 3.853792 22 H 9.168979 7.386499 3.405311 3.859556 2.149419 23 H 10.526598 8.957702 3.880953 3.384855 3.382823 24 H 3.366462 1.092973 4.795766 5.935853 5.207843 25 H 3.523205 1.089150 5.330379 6.654974 5.310111 26 C 1.533216 2.471789 7.187171 8.226014 7.717729 27 C 2.448645 1.537981 6.825898 7.999989 7.136140 28 H 6.520605 6.505683 7.509141 8.637579 6.926703 29 H 3.170190 3.097701 7.088688 8.401410 6.956179 30 H 4.274702 4.309657 4.166939 5.147148 4.350343 31 H 2.184363 3.443777 8.275242 9.300571 8.800530 32 H 2.162582 2.769683 6.877305 7.791727 7.574767 33 H 2.737952 2.168405 7.484909 8.729581 7.637759 34 H 1.092233 3.218684 7.490507 8.602139 7.829307 35 H 1.088972 3.615698 7.015025 7.920941 7.649503 36 H 5.374309 5.326691 8.078409 9.375827 7.610740 37 H 6.107481 6.120813 5.693430 6.623959 5.331968 38 H 3.425215 2.183994 7.222674 8.356224 7.549259 39 O 5.075694 3.447803 3.032796 3.823130 3.926026 40 O 5.304710 4.782051 2.722762 3.017434 3.992555 41 C 5.475686 4.391483 3.796685 4.156223 4.951515 42 C 5.143187 4.759799 3.850154 4.069877 5.131399 43 H 6.566915 5.346720 3.818898 3.872821 5.008599 44 H 5.306018 4.315242 4.821089 5.238808 5.896488 45 H 6.041824 5.832246 4.428702 4.309929 5.790967 46 H 4.268317 4.359731 4.597039 4.989528 5.775621 16 17 18 19 20 16 C 0.000000 17 C 2.406738 0.000000 18 C 1.390284 1.387978 0.000000 19 H 2.143108 3.859997 3.385258 0.000000 20 H 3.856442 2.141023 3.380790 4.278581 0.000000 21 H 1.083146 3.387262 2.146499 2.471061 4.939506 22 H 3.388548 1.083032 2.145940 4.942973 2.467146 23 H 2.147068 2.145215 1.083074 4.279200 4.275212 24 H 7.152637 6.560679 7.419510 6.035024 4.689653 25 H 7.717626 6.590504 7.688814 6.988345 4.490332 26 C 9.537344 9.103522 9.927952 8.119447 7.179113 27 C 9.227704 8.488844 9.442892 8.066972 6.465654 28 H 9.188570 7.599870 8.719228 9.230681 6.141777 29 H 9.416531 8.150981 9.305875 8.736923 6.064601 30 H 6.091158 5.436979 6.217484 5.419819 3.989788 31 H 10.619147 10.184920 11.017393 9.163507 8.240259 32 H 9.141925 8.959585 9.662088 7.568621 7.170204 33 H 9.904589 8.955416 10.004247 8.880136 6.857712 34 H 9.826190 9.157974 10.074893 8.617794 7.189023 35 H 9.223091 8.993847 9.703638 7.731522 7.233146 36 H 10.148419 8.540809 9.773276 9.890475 6.660301 37 H 7.171755 5.998994 6.893234 7.139912 4.842604 38 H 9.573735 8.876894 9.804129 8.401536 6.909510 39 O 5.095287 5.175303 5.659791 3.755998 3.946149 40 O 4.377499 5.105384 5.258649 2.578454 4.347139 41 C 5.468161 6.098974 6.313079 3.707012 5.169020 42 C 5.433562 6.274420 6.397945 3.443077 5.417056 43 H 5.061943 5.980650 5.999712 3.340048 5.403906 44 H 6.536640 7.078438 7.351624 4.781795 5.999306 45 H 5.584279 6.800260 6.710468 3.459246 6.223008 46 H 6.365846 7.004718 7.254069 4.431539 5.899850 21 22 23 24 25 21 H 0.000000 22 H 4.281655 0.000000 23 H 2.471117 2.471583 0.000000 24 H 8.047768 7.091085 8.465419 0.000000 25 H 8.718860 6.876696 8.672775 1.765440 0.000000 26 C 10.364703 9.642727 10.996885 2.932601 3.413958 27 C 10.135805 8.910279 10.481433 2.189383 2.215065 28 H 10.137363 7.436198 9.372891 7.286591 6.007955 29 H 10.419714 8.305106 10.241557 4.165682 2.827305 30 H 6.952112 5.906965 7.149178 4.612582 4.398948 31 H 11.435339 10.706550 12.085996 3.935309 4.288495 32 H 9.900377 9.596243 10.742005 2.815372 3.831468 33 H 10.855544 9.270408 11.016157 3.059431 2.427516 34 H 10.699966 9.584747 11.103585 4.086285 3.789055 35 H 9.979880 9.597668 10.759592 4.089977 4.485813 36 H 11.168087 8.440455 10.557203 6.309641 4.787097 37 H 8.032238 6.084734 7.588122 6.623142 5.859285 38 H 10.461027 9.300698 10.832626 2.429951 2.727840 39 O 5.856413 5.977392 6.713761 2.494917 3.871429 40 O 4.959317 6.070405 6.299835 4.200604 5.304758 41 C 6.018488 7.012099 7.341691 3.430133 5.032096 42 C 5.912875 7.241782 7.432231 4.038288 5.489284 43 H 5.482723 6.933895 6.962801 4.339525 5.885027 44 H 7.075910 7.946748 8.376606 3.334944 5.074589 45 H 5.869943 7.824026 7.685256 5.092116 6.577392 46 H 6.892722 7.916272 8.307179 3.795184 5.225874 26 27 28 29 30 26 C 0.000000 27 C 1.532119 0.000000 28 H 7.688651 7.302845 0.000000 29 H 3.843741 3.277527 4.275462 0.000000 30 H 5.445330 5.475806 4.287885 4.285554 0.000000 31 H 1.089511 2.188289 8.317104 4.338702 6.377177 32 H 1.093568 2.161358 8.389042 4.755733 5.633885 33 H 2.151727 1.093109 6.877617 2.649368 5.732529 34 H 2.173481 2.799215 6.027181 2.576847 4.553680 35 H 2.218299 3.426952 6.961376 4.073425 4.379917 36 H 6.268323 5.714958 2.472445 2.461734 4.947162 37 H 7.375016 7.215257 2.471724 4.946164 2.483014 38 H 2.188447 1.089611 8.255348 4.220473 6.396790 39 O 4.913086 4.611348 8.307161 6.192094 4.759230 40 O 5.729866 5.939224 8.002774 6.781714 3.809461 41 C 5.236835 5.283625 9.380766 7.180878 5.513412 42 C 5.268539 5.646463 8.976494 7.129731 4.821141 43 H 6.303723 6.277519 10.151699 8.154099 6.273315 44 H 4.794520 4.913457 9.886404 7.246551 6.148442 45 H 6.160085 6.647283 9.878964 8.173404 5.641940 46 H 4.433561 5.042197 8.704573 6.583778 4.628281 31 32 33 34 35 31 H 0.000000 32 H 1.762717 0.000000 33 H 2.470235 3.053868 0.000000 34 H 2.468633 3.065015 2.643493 0.000000 35 H 2.676347 2.477123 3.795252 1.772603 0.000000 36 H 6.709547 7.163292 5.021611 4.655818 6.073491 37 H 8.192310 7.790508 7.154464 5.995236 6.301834 38 H 2.594427 2.486805 1.759283 3.821374 4.312052 39 O 5.940840 4.366486 5.530715 5.982627 5.387874 40 O 6.742693 5.185485 6.775219 6.212126 5.183258 41 C 6.173890 4.443318 6.304397 6.499379 5.551377 42 C 6.196048 4.504377 6.610153 6.172668 4.953556 43 H 7.225787 5.492379 7.294403 7.583800 6.632768 44 H 5.624671 3.888564 5.988265 6.353528 5.398852 45 H 7.019650 5.321212 7.629309 7.082310 5.721620 46 H 5.302694 3.660371 5.989211 5.320022 3.970678 36 37 38 39 40 36 H 0.000000 37 H 4.283477 0.000000 38 H 6.603121 8.177903 0.000000 39 O 7.996127 6.956401 4.745368 0.000000 40 O 8.272295 6.092844 6.407337 2.480710 0.000000 41 C 9.099504 7.864287 5.350071 1.425460 2.364439 42 C 8.930007 7.238040 5.960021 2.379704 1.420026 43 H 9.989901 8.536714 6.260690 2.063114 2.834871 44 H 9.351288 8.543216 4.823871 2.061045 3.290824 45 H 9.942630 8.009602 6.917832 3.295785 2.053478 46 H 8.494274 7.105187 5.435680 2.853091 2.060118 41 42 43 44 45 41 C 0.000000 42 C 1.533863 0.000000 43 H 1.094573 2.177179 0.000000 44 H 1.091095 2.189375 1.775722 0.000000 45 H 2.181760 1.091157 2.392485 2.727983 0.000000 46 H 2.178390 1.091256 3.056565 2.410232 1.783009 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): 0.3060188 0.1626640 0.1196010 Leave Link 202 at Mon Mar 12 11:59:57 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2296.9028731879 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035118728 Hartrees. Nuclear repulsion after empirical dispersion term = 2296.8993613151 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3738 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.48D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 290 GePol: Fraction of low-weight points (<1% of avg) = 7.76% GePol: Cavity surface area = 406.405 Ang**2 GePol: Cavity volume = 514.617 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086244381 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2296.8907368770 Hartrees. Leave Link 301 at Mon Mar 12 11:59:57 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51487 LenP2D= 109622. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.09D-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 12:00:01 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 12:00:01 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000047 0.000101 -0.000026 Rot= 1.000000 -0.000004 -0.000027 -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= -1555.75219517055 Leave Link 401 at Mon Mar 12 12:00:11 2018, MaxMem= 3087007744 cpu: 115.0 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 9.46D-15 for 2408 1882. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2880. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-08 for 3118 2408. Iteration 2 A*A^-1 deviation from unit magnitude is 1.18D-14 for 115. Iteration 2 A*A^-1 deviation from orthogonality is 1.30D-14 for 2144 662. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2158. Iteration 2 A^-1*A deviation from orthogonality is 9.30D-16 for 2952 235. E= -1556.36833310160 DIIS: error= 2.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36833310160 IErMin= 1 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=1.87D-03 OVMax= 3.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.11D-05 CP: 1.00D+00 E= -1556.36849718448 Delta-E= -0.000164082880 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36849718448 IErMin= 2 ErrMin= 6.19D-05 ErrMax= 6.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 1.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-01 0.104D+01 Coeff: -0.420D-01 0.104D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=4.50D-04 DE=-1.64D-04 OVMax= 1.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.42D-06 CP: 1.00D+00 1.09D+00 E= -1556.36850332799 Delta-E= -0.000006143516 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36850332799 IErMin= 3 ErrMin= 5.13D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 6.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-01 0.573D+00 0.496D+00 Coeff: -0.683D-01 0.573D+00 0.496D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=4.81D-04 DE=-6.14D-06 OVMax= 4.93D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 1.16D+00 7.98D-01 E= -1556.36850919772 Delta-E= -0.000005869727 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36850919772 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 6.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-02-0.235D-01 0.118D+00 0.914D+00 Coeff: -0.840D-02-0.235D-01 0.118D+00 0.914D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=7.38D-05 DE=-5.87D-06 OVMax= 1.96D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.00D+00 1.17D+00 9.20D-01 1.08D+00 E= -1556.36850949327 Delta-E= -0.000000295553 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36850949327 IErMin= 5 ErrMin= 3.86D-06 ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.544D-01 0.107D-01 0.386D+00 0.657D+00 Coeff: 0.158D-02-0.544D-01 0.107D-01 0.386D+00 0.657D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=3.74D-05 DE=-2.96D-07 OVMax= 5.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.17D+00 9.42D-01 1.16D+00 8.77D-01 E= -1556.36850953658 Delta-E= -0.000000043304 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36850953658 IErMin= 6 ErrMin= 2.63D-06 ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-09 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.200D-01-0.128D-01 0.272D-01 0.297D+00 0.707D+00 Coeff: 0.179D-02-0.200D-01-0.128D-01 0.272D-01 0.297D+00 0.707D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.37D-05 DE=-4.33D-08 OVMax= 2.60D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.77D-08 CP: 1.00D+00 1.18D+00 9.52D-01 1.18D+00 9.69D-01 CP: 9.67D-01 E= -1556.36850954364 Delta-E= -0.000000007067 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36850954364 IErMin= 7 ErrMin= 7.27D-07 ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 6.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.741D-03-0.544D-02-0.344D-01 0.342D-01 0.245D+00 Coeff-Com: 0.761D+00 Coeff: 0.440D-03-0.741D-03-0.544D-02-0.344D-01 0.342D-01 0.245D+00 Coeff: 0.761D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=4.49D-06 DE=-7.07D-09 OVMax= 7.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 1.00D+00 1.18D+00 9.53D-01 1.18D+00 1.00D+00 CP: 1.03D+00 1.03D+00 E= -1556.36850954445 Delta-E= -0.000000000805 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36850954445 IErMin= 8 ErrMin= 2.84D-07 ErrMax= 2.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-11 BMatP= 4.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.225D-02-0.717D-03-0.185D-01-0.206D-01 0.208D-01 Coeff-Com: 0.296D+00 0.720D+00 Coeff: -0.230D-04 0.225D-02-0.717D-03-0.185D-01-0.206D-01 0.208D-01 Coeff: 0.296D+00 0.720D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=7.94D-07 DE=-8.05D-10 OVMax= 2.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.13D-09 CP: 1.00D+00 1.18D+00 9.53D-01 1.18D+00 1.01D+00 CP: 1.05D+00 1.10D+00 1.01D+00 E= -1556.36850954439 Delta-E= 0.000000000059 Rises=F Damp=F DIIS: error= 8.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.36850954445 IErMin= 9 ErrMin= 8.22D-08 ErrMax= 8.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-12 BMatP= 5.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-04 0.112D-02 0.190D-03-0.517D-02-0.126D-01-0.134D-01 Coeff-Com: 0.548D-01 0.299D+00 0.676D+00 Coeff: -0.519D-04 0.112D-02 0.190D-03-0.517D-02-0.126D-01-0.134D-01 Coeff: 0.548D-01 0.299D+00 0.676D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.31D-09 MaxDP=3.76D-07 DE= 5.91D-11 OVMax= 8.64D-07 Error on total polarization charges = 0.01661 SCF Done: E(RM062X) = -1556.36850954 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0036 KE= 1.550810564372D+03 PE=-8.252756402872D+03 EE= 2.848686592078D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.41 (included in total energy above) Leave Link 502 at Mon Mar 12 12:21:28 2018, MaxMem= 3087007744 cpu: 15247.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 12:21:28 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 0.49314970D+02 Leave Link 801 at Mon Mar 12 12:21:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 12:21:28 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 Mon Mar 12 12:21:29 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 12:21:29 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 12:21:29 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= 51487 LenP2D= 109622. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 283 Leave Link 701 at Mon Mar 12 12:21:55 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 12:21:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 12:27:25 2018, MaxMem= 3087007744 cpu: 3960.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.36312040D+00 6.78657485D-01-3.61522162D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002598799 -0.000238646 0.001757391 2 6 0.000449534 -0.000055904 0.000273558 3 6 0.000178064 0.000111410 0.000013014 4 6 0.000381736 -0.000197502 0.000287314 5 6 -0.000096970 0.000105918 -0.000142635 6 6 0.000061693 -0.000202600 0.000069905 7 6 -0.000157341 -0.000046071 -0.000103479 8 8 0.002592306 -0.000675169 0.002294480 9 14 -0.003153200 -0.000500364 -0.000854288 10 1 -0.000059471 -0.000033623 0.000202555 11 6 0.001741819 0.000651064 -0.000424426 12 6 0.000025722 -0.000133957 0.000453881 13 6 -0.001007021 -0.000321076 -0.000873718 14 6 -0.000997577 -0.000183957 -0.000716276 15 6 -0.000757291 -0.000109713 -0.000560899 16 6 -0.000888963 0.000224251 -0.000329007 17 6 -0.000660563 0.000229931 -0.000201595 18 6 -0.000711352 0.000395170 -0.000084775 19 1 -0.000089977 -0.000022819 -0.000072316 20 1 -0.000057360 -0.000019137 -0.000041772 21 1 -0.000076582 0.000035658 -0.000017255 22 1 -0.000046875 0.000030106 0.000003488 23 1 -0.000047552 0.000055795 0.000019463 24 1 -0.000009699 -0.000001896 0.000064438 25 1 -0.000018902 -0.000007652 0.000050518 26 6 0.000841594 0.000148391 -0.000310323 27 6 -0.000003246 -0.000240401 -0.000320234 28 1 -0.000031016 -0.000006705 -0.000017670 29 1 0.000016913 0.000020181 -0.000000876 30 1 0.000054986 -0.000022521 0.000040297 31 1 0.000058201 -0.000002805 -0.000081067 32 1 0.000071741 0.000042249 0.000035438 33 1 -0.000016698 -0.000037324 -0.000078811 34 1 0.000119246 0.000030971 -0.000124686 35 1 0.000223065 0.000102529 -0.000044815 36 1 -0.000023382 0.000016161 -0.000022908 37 1 0.000001080 -0.000026881 0.000006967 38 1 -0.000046607 -0.000033153 -0.000006417 39 8 -0.000694049 0.000124203 -0.000262422 40 8 -0.000200509 0.000275021 -0.000025556 41 6 0.000171616 0.000109378 0.000068894 42 6 0.000147175 0.000317983 0.000038584 43 1 0.000043270 -0.000030564 0.000020311 44 1 0.000036021 0.000049677 0.000007986 45 1 0.000026834 0.000019643 0.000011839 46 1 0.000010787 0.000054750 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153200 RMS 0.000579775 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 12:27:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 2.055465 -0.135795 0.462800 2 6 1.949007 1.662949 0.566682 3 6 2.946736 2.469815 0.022276 4 6 0.854319 2.245676 1.197123 5 6 2.853088 3.849249 0.115290 6 6 0.760272 3.628631 1.285908 7 6 1.759174 4.428231 0.748507 8 8 0.892385 -0.812690 1.111436 9 14 -1.216475 -0.948191 -0.201082 10 1 -0.410583 0.224402 -0.591720 11 6 3.645006 -0.706054 1.127903 12 6 2.385552 -0.615014 -1.269516 13 6 -2.907986 -0.261517 -0.597700 14 6 -4.086665 -0.847893 -0.130180 15 6 -3.006952 0.902513 -1.360266 16 6 -5.324056 -0.300008 -0.432028 17 6 -4.241763 1.456321 -1.671520 18 6 -5.401565 0.851214 -1.207637 19 1 -4.026037 -1.736833 0.486444 20 1 -2.102187 1.388994 -1.712252 21 1 -6.230241 -0.763706 -0.061869 22 1 -4.301772 2.359150 -2.266714 23 1 -6.367554 1.280602 -1.443306 24 1 1.661919 -1.400327 -1.502385 25 1 2.223049 0.208936 -1.963020 26 6 4.084608 -1.764502 0.109478 27 6 3.825388 -1.155615 -1.272350 28 1 1.686728 5.505958 0.820761 29 1 3.801149 2.023722 -0.476479 30 1 0.084983 1.609060 1.617353 31 1 5.129146 -2.043338 0.244478 32 1 3.480819 -2.667884 0.232902 33 1 4.529384 -0.335693 -1.436680 34 1 4.362944 0.116343 1.162554 35 1 3.498794 -1.085046 2.138274 36 1 3.630676 4.473581 -0.305405 37 1 -0.092504 4.080644 1.775871 38 1 3.974823 -1.879188 -2.073202 39 8 -0.655509 -2.230292 -1.095820 40 8 -1.543960 -1.806843 1.181298 41 6 -0.851330 -3.445229 -0.376433 42 6 -0.917788 -3.079454 1.111695 43 1 -1.786569 -3.910521 -0.703424 44 1 -0.027697 -4.127627 -0.591957 45 1 -1.515502 -3.800842 1.671124 46 1 0.081824 -3.018657 1.545193 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.69100 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. Point Number 11 in FORWARD 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 12:27:26 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 2.062545 -0.136492 0.467689 2 6 0 1.952283 1.662552 0.568683 3 6 0 2.948013 2.470609 0.022396 4 6 0 0.857097 2.244248 1.199239 5 6 0 2.852372 3.850002 0.114242 6 6 0 0.760721 3.627182 1.286449 7 6 0 1.758042 4.427893 0.747735 8 8 0 0.906181 -0.816151 1.123542 9 14 0 -1.226147 -0.949791 -0.203672 10 1 0 -0.413176 0.223295 -0.573710 11 6 0 3.657393 -0.701473 1.124764 12 6 0 2.385691 -0.615999 -1.266287 13 6 0 -2.915093 -0.263824 -0.603828 14 6 0 -4.093719 -0.849172 -0.135313 15 6 0 -3.012329 0.901709 -1.364258 16 6 0 -5.330433 -0.298413 -0.434429 17 6 0 -4.246544 1.457961 -1.672994 18 6 0 -5.406673 0.854052 -1.208272 19 1 0 -4.033735 -1.738912 0.480270 20 1 0 -2.107093 1.387486 -1.715938 21 1 0 -6.236982 -0.760670 -0.063421 22 1 0 -4.305924 2.361877 -2.266564 23 1 0 -6.372188 1.285661 -1.441783 24 1 0 1.660715 -1.400742 -1.496835 25 1 0 2.221337 0.208209 -1.959082 26 6 0 4.090683 -1.763340 0.107262 27 6 0 3.825297 -1.157376 -1.274682 28 1 0 1.684023 5.505572 0.819166 29 1 0 3.802696 2.025361 -0.476653 30 1 0 0.089497 1.606601 1.621082 31 1 0 5.135487 -2.043445 0.237597 32 1 0 3.486167 -2.665508 0.236030 33 1 0 4.528873 -0.338038 -1.443753 34 1 0 4.375523 0.121042 1.151990 35 1 0 3.517397 -1.077138 2.137267 36 1 0 3.628742 4.475141 -0.307520 37 1 0 -0.092443 4.078343 1.776543 38 1 0 3.970907 -1.882623 -2.074747 39 8 0 -0.659239 -2.229555 -1.097175 40 8 0 -1.545035 -1.805299 1.181103 41 6 0 -0.850113 -3.444495 -0.375892 42 6 0 -0.916697 -3.077326 1.111978 43 1 0 -1.783730 -3.913633 -0.701915 44 1 0 -0.023985 -4.123879 -0.591203 45 1 0 -1.513275 -3.799082 1.672083 46 1 0 0.082748 -3.013849 1.545110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805247 0.000000 3 C 2.789142 1.393866 0.000000 4 C 2.766982 1.391187 2.410005 0.000000 5 C 4.079323 2.408653 1.385751 2.781508 0.000000 6 C 4.065754 2.407234 2.778441 1.389029 2.408053 7 C 4.583094 2.777930 2.402728 2.404966 1.390262 8 O 1.493070 2.747029 4.022983 3.061728 5.155514 9 Si 3.453647 4.186082 5.401282 4.063243 6.306615 10 H 2.709825 2.995316 4.086974 2.973414 4.928497 11 C 1.815073 2.967363 3.432280 4.065031 4.731293 12 C 1.827847 2.957491 3.391763 4.073871 4.697745 13 C 5.093255 5.364425 6.499638 4.875540 7.120593 14 C 6.226646 6.584718 7.786643 5.988394 8.390035 15 C 5.494383 5.381683 6.317431 4.831810 6.728529 16 C 7.449575 7.608519 8.741215 6.886183 9.190684 17 C 6.850504 6.594878 7.460660 5.908902 7.701342 18 C 7.718759 7.613506 8.598173 6.852997 8.884626 19 H 6.303375 6.885505 8.165446 6.348441 8.876282 20 H 4.947385 4.666228 5.454269 4.244846 5.831794 21 H 8.339894 8.563622 9.737179 7.807035 10.193439 22 H 7.367183 6.905999 7.607283 6.219518 7.689209 23 H 8.764321 8.572096 9.508631 7.756059 9.699977 24 H 2.370475 3.706096 4.353454 4.604408 5.620136 25 H 2.456267 2.928668 3.093989 3.997698 4.237868 26 C 2.624859 4.064776 4.386254 5.263957 5.748310 27 C 2.680551 3.854630 3.951495 5.147964 5.286730 28 H 5.665659 3.860506 3.382825 3.385926 2.145430 29 H 2.931470 2.156012 1.085256 3.396039 2.140464 30 H 2.874301 2.140245 3.387244 1.083400 3.864828 31 H 3.623863 4.896614 5.020761 6.132999 6.321435 32 H 2.911406 4.603864 5.168650 5.652033 6.547396 33 H 3.126820 3.832894 3.540793 5.209178 4.772597 34 H 2.425790 2.930631 2.972244 4.109691 4.159574 35 H 2.406012 3.523626 4.169338 4.357601 5.367643 36 H 4.931640 3.389528 2.142518 3.863835 1.082327 37 H 4.911405 3.387606 3.860856 2.144484 3.389295 38 H 3.626955 4.861156 4.939125 6.119302 6.237450 39 O 3.773304 4.974297 6.029697 5.252400 7.124602 40 O 4.038380 4.963092 6.309791 4.708439 7.242776 41 C 4.487549 5.901490 7.040799 6.144705 8.195017 42 C 4.235505 5.567106 6.848559 5.610090 7.949165 43 H 5.516213 6.831256 7.979509 6.964758 9.079294 44 H 4.623215 6.223645 7.259239 6.673457 8.506107 45 H 5.258481 6.561786 7.869789 6.508770 8.943949 46 H 3.655081 5.130039 6.372416 5.326051 7.538610 6 7 8 9 10 6 C 0.000000 7 C 1.387804 0.000000 8 O 4.448697 5.326058 0.000000 9 Si 5.207378 6.223346 2.515189 0.000000 10 H 4.052736 4.913150 2.387847 1.474442 0.000000 11 C 5.210960 5.482707 2.753602 5.067087 4.506611 12 C 5.211676 5.467272 2.817852 3.779675 3.002954 13 C 5.676679 6.758485 4.229776 1.866337 2.549075 14 C 6.754609 7.929079 5.156046 2.870151 3.858598 15 C 5.356338 6.296898 4.949233 2.822314 2.800145 16 C 7.448078 8.601276 6.449083 4.162056 4.946817 17 C 6.207779 7.122884 6.288304 4.132672 4.174630 18 C 7.207678 8.242053 6.933906 4.662603 5.073021 19 H 7.240973 8.464378 5.066365 2.995503 4.250832 20 H 4.717512 5.500275 4.690254 2.919910 2.351464 21 H 8.369184 9.565541 7.241321 5.016363 5.928347 22 H 6.316311 7.079979 6.982744 4.970683 4.753186 23 H 7.987763 8.987116 7.998322 5.745599 6.114900 24 H 5.816930 6.246643 2.788807 3.195247 2.791179 25 H 4.935204 5.034603 3.504499 4.038263 2.976598 26 C 6.444909 6.647012 3.474341 5.387692 4.969425 27 C 6.232416 6.289589 3.793303 5.167904 4.512456 28 H 2.144572 1.082577 6.376665 7.154509 5.851564 29 H 3.863673 3.384065 4.361721 5.849385 4.585896 30 H 2.155289 3.392119 2.604658 3.405258 2.642599 31 H 7.238417 7.317485 4.492013 6.470022 6.048470 32 H 6.937534 7.318783 3.296077 5.034176 4.919932 33 H 6.113586 5.932471 4.465813 5.918808 5.049348 34 H 5.037647 5.056045 3.593811 5.862014 5.091182 35 H 5.518494 5.944029 2.813219 5.291258 4.948729 36 H 3.388999 2.148327 6.120298 7.280839 5.872491 37 H 1.082417 2.145909 5.037830 5.521654 4.526362 38 H 7.208389 7.258497 4.556200 5.601827 5.090008 39 O 6.480688 7.319054 3.062651 1.660581 2.520126 40 O 5.902496 7.067588 2.643896 1.658670 2.911299 41 C 7.440885 8.368960 3.498723 2.528756 3.699017 42 C 6.913364 7.975915 2.904468 2.520536 3.740211 43 H 8.203152 9.177510 4.490246 3.056715 4.359934 44 H 8.013756 8.837487 3.840133 3.416169 4.364596 45 H 7.776193 8.901632 3.879761 3.423355 4.736383 46 H 6.680557 7.669546 2.384458 3.005292 3.900569 11 12 13 14 15 11 C 0.000000 12 C 2.709549 0.000000 13 C 6.810077 5.353615 0.000000 14 C 7.854257 6.581507 1.396889 0.000000 15 C 7.297302 5.608178 1.395054 2.396934 0.000000 16 C 9.130967 7.767330 2.421520 1.386458 2.771007 17 C 8.658108 6.960838 2.424958 2.776812 1.388532 18 C 9.487888 7.930029 2.796957 2.403344 2.399893 19 H 7.787496 6.746882 2.145346 1.083594 3.379116 20 H 6.757413 4.939761 2.148600 3.383445 1.085869 21 H 9.965638 8.707370 3.402034 2.146293 3.854097 22 H 9.181483 7.392294 3.404910 3.859806 2.149334 23 H 10.541744 8.963680 3.880023 3.384642 3.382615 24 H 3.368750 1.092962 4.798757 5.938980 5.211161 25 H 3.521347 1.089171 5.333146 6.657636 5.312816 26 C 1.533170 2.471847 7.199659 8.238870 7.727913 27 C 2.448138 1.538058 6.832374 8.006495 7.141497 28 H 6.520352 6.505004 7.514168 8.641534 6.929547 29 H 3.165640 3.099711 7.098256 8.410281 6.963836 30 H 4.278250 4.306897 4.180463 5.158977 4.362390 31 H 2.184654 3.443929 8.287755 9.313624 8.810606 32 H 2.162544 2.769204 6.888365 7.803310 7.583957 33 H 2.736574 2.168406 7.491569 8.736267 7.642841 34 H 1.092238 3.217255 7.508935 8.621284 7.843552 35 H 1.088984 3.616294 7.039318 7.946425 7.669017 36 H 5.371182 5.327674 8.085009 9.381597 7.615112 37 H 6.110051 6.118562 5.699819 6.629164 5.336794 38 H 3.424949 2.184228 7.225034 8.358685 7.551350 39 O 5.089731 3.450183 3.032552 3.824433 3.925962 40 O 5.318539 4.780665 2.727487 3.023727 3.994960 41 C 5.485777 4.389035 3.799047 4.161076 4.953941 42 C 5.154333 4.756054 3.854007 4.076012 5.133823 43 H 6.577275 5.345744 3.822396 3.879177 5.013549 44 H 5.311304 4.309003 4.822726 5.243498 5.897825 45 H 6.052318 5.828205 4.432033 4.315941 5.793442 46 H 4.278067 4.353985 4.600828 4.995250 5.777155 16 17 18 19 20 16 C 0.000000 17 C 2.407013 0.000000 18 C 1.390260 1.388010 0.000000 19 H 2.143160 3.860289 3.385202 0.000000 20 H 3.856740 2.141042 3.380755 4.278977 0.000000 21 H 1.083124 3.387461 2.146491 2.471205 4.939774 22 H 3.388729 1.083012 2.145965 4.943243 2.467283 23 H 2.146930 2.145113 1.083067 4.279100 4.275110 24 H 7.156814 6.564978 7.423971 6.037389 4.692398 25 H 7.720781 6.593725 7.692032 6.990539 4.492785 26 C 9.549705 9.113476 9.938870 8.133013 7.187780 27 C 9.234242 8.494307 9.448784 8.073563 6.470260 28 H 9.190231 7.600371 8.719238 9.235266 6.144749 29 H 9.424211 8.157416 9.312342 8.746148 6.071928 30 H 6.101626 5.447410 6.227315 5.430924 4.001090 31 H 10.631662 10.194739 11.028289 9.177486 8.248790 32 H 9.153419 8.968957 9.672431 7.580709 7.177847 33 H 9.910914 8.960251 10.009575 8.887213 6.862037 34 H 9.843691 9.171038 10.089574 8.638649 7.200917 35 H 9.246844 9.012413 9.724255 7.759070 7.249582 36 H 10.152326 8.543302 9.775600 9.896899 6.664612 37 H 7.175021 6.001855 6.895376 7.145247 4.847365 38 H 9.576810 8.879606 9.807098 8.403752 6.911182 39 O 5.097901 5.176688 5.662076 3.757165 3.944887 40 O 4.382909 5.108120 5.262463 2.586349 4.347716 41 C 5.474899 6.103465 6.319224 3.711802 5.169503 42 C 5.440110 6.277960 6.403060 3.450555 5.417444 43 H 5.071535 5.988529 6.009404 3.345071 5.406910 44 H 6.543482 7.082176 7.357574 4.786879 5.998292 45 H 5.591312 6.804176 6.716149 3.466618 6.223488 46 H 6.371396 7.006857 7.257790 4.439007 5.899287 21 22 23 24 25 21 H 0.000000 22 H 4.281720 0.000000 23 H 2.470958 2.471427 0.000000 24 H 8.052204 7.095814 8.470380 0.000000 25 H 8.722121 6.880259 8.676242 1.765416 0.000000 26 C 10.377627 9.651708 11.007616 2.934169 3.413390 27 C 10.142681 8.915476 10.487376 2.189519 2.214929 28 H 10.138396 7.435322 9.371343 7.284338 6.005782 29 H 10.427265 8.310640 10.247287 4.167378 2.828486 30 H 6.961742 5.916414 7.158038 4.608064 4.395204 31 H 11.448544 10.715312 12.096687 3.936414 4.288078 32 H 9.912502 9.604908 10.752393 2.816864 3.830999 33 H 10.862208 9.274707 11.021322 3.059164 2.426659 34 H 10.718204 9.595592 11.117432 4.086843 3.785087 35 H 10.004553 9.613786 10.779439 4.093737 4.484636 36 H 11.171652 8.441721 10.558311 6.309802 4.786978 37 H 8.034729 6.086575 7.588932 6.618832 5.855459 38 H 10.464473 9.303682 10.835972 2.429645 2.728727 39 O 5.859819 5.978882 6.716643 2.495766 3.870826 40 O 4.965326 6.072419 6.303569 4.196648 5.300993 41 C 6.026516 7.016496 7.348728 3.426032 5.028174 42 C 5.920632 7.244746 7.437724 4.032356 5.483922 43 H 5.493660 6.942019 6.973810 4.337133 5.883078 44 H 7.084564 7.950274 8.383692 3.327741 5.067499 45 H 5.878548 7.827468 7.691542 5.086088 6.571991 46 H 6.899505 7.917558 8.311048 3.787548 5.218676 26 27 28 29 30 26 C 0.000000 27 C 1.532120 0.000000 28 H 7.689986 7.305075 0.000000 29 H 3.844235 3.281337 4.275487 0.000000 30 H 5.445883 5.475511 4.288072 4.285289 0.000000 31 H 1.089523 2.188311 8.320966 4.340699 6.379568 32 H 1.093585 2.161416 8.387748 4.755245 5.630866 33 H 2.151543 1.093123 6.881987 2.654858 5.734361 34 H 2.173358 2.797470 6.028939 2.570417 4.560368 35 H 2.218209 3.426753 6.959218 4.066875 4.383993 36 H 6.269296 5.718329 2.472476 2.461765 4.947149 37 H 7.376333 7.216052 2.471717 4.946083 2.483300 38 H 2.188547 1.089628 8.257723 4.225463 6.395247 39 O 4.922376 4.614340 8.306349 6.196630 4.760842 40 O 5.737265 5.940635 8.000415 6.783829 3.808718 41 C 5.241297 5.281874 9.378364 7.181790 5.512199 42 C 5.273507 5.645251 8.973050 7.129785 4.817757 43 H 6.307714 6.275842 10.151868 8.156626 6.275211 44 H 4.794840 4.907571 9.880929 7.243602 6.143735 45 H 6.164192 6.645478 9.875565 8.173173 5.638518 46 H 4.437874 5.040277 8.698943 6.581731 4.621079 31 32 33 34 35 31 H 0.000000 32 H 1.762731 0.000000 33 H 2.470492 3.053853 0.000000 34 H 2.469547 3.065093 2.640483 0.000000 35 H 2.675951 2.477619 3.793817 1.772790 0.000000 36 H 6.712630 7.162726 5.026724 4.652530 6.067716 37 H 8.196090 7.788398 7.157603 6.001085 6.303970 38 H 2.594041 2.487483 1.759324 3.819715 4.312255 39 O 5.949378 4.376286 5.533033 5.994404 5.406844 40 O 6.751021 5.190964 6.777542 6.226126 5.203141 41 C 6.177922 4.447988 6.302689 6.508053 5.567360 42 C 6.201805 4.508003 6.609818 6.183749 4.971233 43 H 7.228820 5.496305 7.292747 7.592889 6.648955 44 H 5.624524 3.890030 5.982303 6.357181 5.410043 45 H 7.024674 5.323689 7.628552 7.093364 5.738731 46 H 5.308620 3.663099 5.988429 5.330104 3.987269 36 37 38 39 40 36 H 0.000000 37 H 4.283454 0.000000 38 H 6.607672 8.177797 0.000000 39 O 7.997705 6.954789 4.744919 0.000000 40 O 8.272115 6.089484 6.405634 2.480963 0.000000 41 C 9.098651 7.861306 5.344884 1.425749 2.365188 42 C 8.928368 7.233578 5.955771 2.380201 1.420437 43 H 9.991092 8.536679 6.255039 2.063209 2.836865 44 H 9.346980 8.537409 4.814903 2.061072 3.290968 45 H 9.940922 8.005217 6.912872 3.295691 2.053593 46 H 8.490658 7.098129 5.431465 2.854353 2.059799 41 42 43 44 45 41 C 0.000000 42 C 1.533951 0.000000 43 H 1.094541 2.177467 0.000000 44 H 1.091059 2.189299 1.775714 0.000000 45 H 2.181678 1.091125 2.392098 2.728725 0.000000 46 H 2.178517 1.091111 3.056546 2.409853 1.783256 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): 0.3059050 0.1622224 0.1193699 Leave Link 202 at Mon Mar 12 12:27:27 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 2295.4148430206 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035088513 Hartrees. Nuclear repulsion after empirical dispersion term = 2295.4113341692 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3736 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.91D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 288 GePol: Fraction of low-weight points (<1% of avg) = 7.71% GePol: Cavity surface area = 406.613 Ang**2 GePol: Cavity volume = 515.004 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086315139 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2295.4027026553 Hartrees. Leave Link 301 at Mon Mar 12 12:27:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51460 LenP2D= 109555. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.10D-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 12:27:31 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 12:27:31 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000046 0.000101 -0.000035 Rot= 1.000000 -0.000003 -0.000029 -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= -1555.75285648547 Leave Link 401 at Mon Mar 12 12:27:41 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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 9.68D-15 for 3075 270. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 2367. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-11 for 1665 1648. E= -1556.36879686509 DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36879686509 IErMin= 1 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 1.16D-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= 0.727 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=1.67D-03 OVMax= 2.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.92D-05 CP: 1.00D+00 E= -1556.36895112875 Delta-E= -0.000154263653 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36895112875 IErMin= 2 ErrMin= 5.08D-05 ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-06 BMatP= 1.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-01 0.105D+01 Coeff: -0.486D-01 0.105D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=6.51D-06 MaxDP=4.11D-04 DE=-1.54D-04 OVMax= 9.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.02D-06 CP: 1.00D+00 1.08D+00 E= -1556.36895676923 Delta-E= -0.000005640485 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36895676923 IErMin= 3 ErrMin= 4.76D-05 ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-06 BMatP= 6.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-01 0.572D+00 0.496D+00 Coeff: -0.674D-01 0.572D+00 0.496D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=4.49D-04 DE=-5.64D-06 OVMax= 4.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.15D+00 7.92D-01 E= -1556.36896176699 Delta-E= -0.000004997756 Rises=F Damp=F DIIS: error= 8.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36896176699 IErMin= 4 ErrMin= 8.76D-06 ErrMax= 8.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 6.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-02-0.203D-01 0.126D+00 0.903D+00 Coeff: -0.811D-02-0.203D-01 0.126D+00 0.903D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=7.10D-05 DE=-5.00D-06 OVMax= 1.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.25D-07 CP: 1.00D+00 1.15D+00 9.08D-01 1.05D+00 E= -1556.36896202092 Delta-E= -0.000000253938 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36896202092 IErMin= 5 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.511D-01 0.169D-01 0.386D+00 0.647D+00 Coeff: 0.135D-02-0.511D-01 0.169D-01 0.386D+00 0.647D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=3.42D-05 DE=-2.54D-07 OVMax= 4.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.16D+00 9.29D-01 1.13D+00 8.64D-01 E= -1556.36896205742 Delta-E= -0.000000036495 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36896205742 IErMin= 6 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.194D-01-0.102D-01 0.355D-01 0.291D+00 0.701D+00 Coeff: 0.161D-02-0.194D-01-0.102D-01 0.355D-01 0.291D+00 0.701D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.15D-05 DE=-3.65D-08 OVMax= 2.25D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.79D-08 CP: 1.00D+00 1.16D+00 9.37D-01 1.15D+00 9.51D-01 CP: 9.73D-01 E= -1556.36896206295 Delta-E= -0.000000005530 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36896206295 IErMin= 7 ErrMin= 6.37D-07 ErrMax= 6.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-10 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03-0.999D-03-0.522D-02-0.315D-01 0.335D-01 0.244D+00 Coeff-Com: 0.759D+00 Coeff: 0.411D-03-0.999D-03-0.522D-02-0.315D-01 0.335D-01 0.244D+00 Coeff: 0.759D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=3.98D-06 DE=-5.53D-09 OVMax= 6.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 1.16D+00 9.38D-01 1.15D+00 9.84D-01 CP: 1.04D+00 1.03D+00 E= -1556.36896206323 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36896206323 IErMin= 8 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 3.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-04 0.205D-02-0.878D-03-0.179D-01-0.202D-01 0.196D-01 Coeff-Com: 0.289D+00 0.728D+00 Coeff: -0.172D-04 0.205D-02-0.878D-03-0.179D-01-0.202D-01 0.196D-01 Coeff: 0.289D+00 0.728D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=7.60D-07 DE=-2.81D-10 OVMax= 2.32D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.20D-09 CP: 1.00D+00 1.16D+00 9.39D-01 1.15D+00 9.89D-01 CP: 1.06D+00 1.11D+00 1.02D+00 E= -1556.36896206337 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36896206337 IErMin= 9 ErrMin= 7.51D-08 ErrMax= 7.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-04 0.107D-02 0.106D-03-0.522D-02-0.126D-01-0.142D-01 Coeff-Com: 0.517D-01 0.307D+00 0.673D+00 Coeff: -0.480D-04 0.107D-02 0.106D-03-0.522D-02-0.126D-01-0.142D-01 Coeff: 0.517D-01 0.307D+00 0.673D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=3.48D-07 DE=-1.41D-10 OVMax= 8.21D-07 Error on total polarization charges = 0.01660 SCF Done: E(RM062X) = -1556.36896206 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0036 KE= 1.550814819384D+03 PE=-8.249794347278D+03 EE= 2.847207863175D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.42 (included in total energy above) Leave Link 502 at Mon Mar 12 12:48:55 2018, MaxMem= 3087007744 cpu: 15211.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 12:48:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.50827341D+02 Leave Link 801 at Mon Mar 12 12:48:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 12:48:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 12:48:56 2018, MaxMem= 3087007744 cpu: 4.7 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 12:48:56 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 12:48:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51460 LenP2D= 109555. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 284 Leave Link 701 at Mon Mar 12 12:49:22 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 12:49:22 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 12:54:52 2018, MaxMem= 3087007744 cpu: 3962.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.29879789D+00 6.71741900D-01-3.87148308D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002673568 -0.000244453 0.001815380 2 6 0.000480483 -0.000059038 0.000299053 3 6 0.000187176 0.000113628 0.000018458 4 6 0.000409518 -0.000208473 0.000319334 5 6 -0.000107045 0.000105877 -0.000158767 6 6 0.000070033 -0.000215142 0.000082007 7 6 -0.000170094 -0.000052189 -0.000115805 8 8 0.002608261 -0.000650344 0.002287871 9 14 -0.003140581 -0.000502646 -0.000798529 10 1 -0.000051921 -0.000016578 0.000185402 11 6 0.001790331 0.000672407 -0.000445752 12 6 0.000015958 -0.000155766 0.000484035 13 6 -0.001013436 -0.000325253 -0.000878326 14 6 -0.001028377 -0.000180033 -0.000746351 15 6 -0.000791321 -0.000113090 -0.000580504 16 6 -0.000921220 0.000230772 -0.000354097 17 6 -0.000694947 0.000234677 -0.000214817 18 6 -0.000748857 0.000412242 -0.000093273 19 1 -0.000093977 -0.000022653 -0.000075408 20 1 -0.000060102 -0.000018092 -0.000044679 21 1 -0.000078985 0.000035398 -0.000019364 22 1 -0.000048810 0.000030338 0.000002646 23 1 -0.000049687 0.000057478 0.000020009 24 1 -0.000009297 -0.000003592 0.000070277 25 1 -0.000021736 -0.000010733 0.000052184 26 6 0.000892520 0.000165179 -0.000328477 27 6 -0.000015044 -0.000257214 -0.000334678 28 1 -0.000033378 -0.000007742 -0.000020115 29 1 0.000017983 0.000020535 -0.000000641 30 1 0.000057349 -0.000024575 0.000044008 31 1 0.000062941 0.000001522 -0.000084658 32 1 0.000079320 0.000043205 0.000036887 33 1 -0.000021126 -0.000041109 -0.000083768 34 1 0.000117884 0.000032136 -0.000129855 35 1 0.000232811 0.000107179 -0.000051339 36 1 -0.000025830 0.000016274 -0.000025611 37 1 0.000001650 -0.000028310 0.000008217 38 1 -0.000050110 -0.000035059 -0.000004437 39 8 -0.000734640 0.000115981 -0.000263416 40 8 -0.000238795 0.000255681 -0.000025500 41 6 0.000178217 0.000106871 0.000072073 42 6 0.000152837 0.000316347 0.000041814 43 1 0.000046235 -0.000031872 0.000021260 44 1 0.000036824 0.000052429 0.000008849 45 1 0.000028888 0.000019791 0.000012226 46 1 0.000008528 0.000058011 -0.000003825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003140581 RMS 0.000588640 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 12:54:53 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 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 2.062545 -0.136492 0.467689 2 6 1.952283 1.662552 0.568683 3 6 2.948013 2.470609 0.022396 4 6 0.857097 2.244248 1.199239 5 6 2.852372 3.850002 0.114242 6 6 0.760721 3.627182 1.286449 7 6 1.758042 4.427893 0.747735 8 8 0.906181 -0.816151 1.123542 9 14 -1.226147 -0.949791 -0.203672 10 1 -0.413176 0.223295 -0.573710 11 6 3.657393 -0.701473 1.124764 12 6 2.385691 -0.615999 -1.266287 13 6 -2.915093 -0.263824 -0.603828 14 6 -4.093719 -0.849172 -0.135313 15 6 -3.012329 0.901709 -1.364258 16 6 -5.330433 -0.298413 -0.434429 17 6 -4.246544 1.457961 -1.672994 18 6 -5.406673 0.854052 -1.208272 19 1 -4.033735 -1.738912 0.480270 20 1 -2.107093 1.387486 -1.715938 21 1 -6.236982 -0.760670 -0.063421 22 1 -4.305924 2.361877 -2.266564 23 1 -6.372188 1.285661 -1.441783 24 1 1.660715 -1.400742 -1.496835 25 1 2.221337 0.208209 -1.959082 26 6 4.090683 -1.763340 0.107262 27 6 3.825297 -1.157376 -1.274682 28 1 1.684023 5.505572 0.819166 29 1 3.802696 2.025361 -0.476653 30 1 0.089497 1.606601 1.621082 31 1 5.135487 -2.043445 0.237597 32 1 3.486167 -2.665508 0.236030 33 1 4.528873 -0.338038 -1.443753 34 1 4.375523 0.121042 1.151990 35 1 3.517397 -1.077138 2.137267 36 1 3.628742 4.475141 -0.307520 37 1 -0.092443 4.078343 1.776543 38 1 3.970907 -1.882623 -2.074747 39 8 -0.659239 -2.229555 -1.097175 40 8 -1.545035 -1.805299 1.181103 41 6 -0.850113 -3.444495 -0.375892 42 6 -0.916697 -3.077326 1.111978 43 1 -1.783730 -3.913633 -0.701915 44 1 -0.023985 -4.123879 -0.591203 45 1 -1.513275 -3.799082 1.672083 46 1 0.082748 -3.013849 1.545110 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.96013 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. Point Number 12 in FORWARD 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 12:54:53 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.069717 -0.137173 0.472624 2 6 0 1.955709 1.662130 0.570842 3 6 0 2.949349 2.471400 0.022552 4 6 0 0.860028 2.242756 1.201547 5 6 0 2.851593 3.850747 0.113098 6 6 0 0.761220 3.625662 1.287073 7 6 0 1.756842 4.427512 0.746886 8 8 0 0.919753 -0.819434 1.135393 9 14 0 -1.235547 -0.951314 -0.206072 10 1 0 -0.415931 0.222072 -0.556621 11 6 0 3.669893 -0.696848 1.121512 12 6 0 2.385764 -0.617126 -1.262912 13 6 0 -2.922192 -0.266077 -0.609898 14 6 0 -4.100865 -0.850411 -0.140557 15 6 0 -3.017842 0.900895 -1.368307 16 6 0 -5.336920 -0.296809 -0.436968 17 6 0 -4.251469 1.459597 -1.674535 18 6 0 -5.411946 0.856945 -1.208963 19 1 0 -4.041606 -1.740966 0.473965 20 1 0 -2.112179 1.386004 -1.719751 21 1 0 -6.243804 -0.757703 -0.065143 22 1 0 -4.310172 2.364589 -2.266496 23 1 0 -6.376979 1.290792 -1.440271 24 1 0 1.659436 -1.401351 -1.490910 25 1 0 2.219397 0.207240 -1.955068 26 6 0 4.097015 -1.762068 0.104968 27 6 0 3.825129 -1.159222 -1.277074 28 1 0 1.681154 5.505141 0.817382 29 1 0 3.804307 2.027030 -0.476811 30 1 0 0.094208 1.604082 1.625074 31 1 0 5.142149 -2.043155 0.230545 32 1 0 3.492061 -2.663154 0.239257 33 1 0 4.528190 -0.340480 -1.451167 34 1 0 4.387944 0.125954 1.141182 35 1 0 3.536424 -1.069156 2.136141 36 1 0 3.626654 4.476715 -0.309854 37 1 0 -0.092335 4.075940 1.777317 38 1 0 3.966762 -1.886258 -2.076251 39 8 0 -0.663121 -2.228859 -1.098507 40 8 0 -1.546296 -1.803895 1.180927 41 6 0 -0.848873 -3.443778 -0.375330 42 6 0 -0.915607 -3.075224 1.112280 43 1 0 -1.780798 -3.916880 -0.700354 44 1 0 -0.020184 -4.120054 -0.590426 45 1 0 -1.510890 -3.797447 1.673100 46 1 0 0.083684 -3.008917 1.544995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805585 0.000000 3 C 2.789440 1.393865 0.000000 4 C 2.767443 1.391198 2.409890 0.000000 5 C 4.079717 2.408771 1.385768 2.781490 0.000000 6 C 4.066253 2.407332 2.778352 1.389066 2.408016 7 C 4.583608 2.778107 2.402729 2.405026 1.390261 8 O 1.492367 2.747741 4.023340 3.063487 5.156324 9 Si 3.471055 4.197356 5.411155 4.071230 6.313982 10 H 2.714194 2.994932 4.089014 2.966883 4.928744 11 C 1.815174 2.967565 3.429970 4.067311 4.729390 12 C 1.828203 2.956790 3.392497 4.071898 4.698115 13 C 5.109562 5.376434 6.509130 4.886795 7.127942 14 C 6.241857 6.595531 7.795290 5.998282 8.396541 15 C 5.509072 5.392215 6.325216 4.841758 6.733978 16 C 7.463988 7.618108 8.748509 6.894657 9.195463 17 C 6.864209 6.603923 7.466970 5.917144 7.704981 18 C 7.732482 7.622228 8.604322 6.860663 8.888013 19 H 6.318260 6.896247 8.174427 6.358100 8.883336 20 H 4.961333 4.676619 5.461938 4.254647 5.837236 21 H 8.353973 8.572752 9.744170 7.814837 10.197834 22 H 7.380012 6.914130 7.612608 6.226808 7.691685 23 H 8.777523 8.579985 9.513889 7.762712 9.702209 24 H 2.371064 3.704527 4.353464 4.600859 5.619485 25 H 2.456566 2.926851 3.093579 3.994425 4.236994 26 C 2.624003 4.065386 4.387047 5.264901 5.749333 27 C 2.680951 3.856106 3.954420 5.148674 5.289626 28 H 5.666176 3.860686 3.382848 3.385999 2.145452 29 H 2.931554 2.155932 1.085256 3.395910 2.140467 30 H 2.874499 2.140084 3.387056 1.083402 3.864808 31 H 3.623701 4.898810 5.023230 6.135832 6.324437 32 H 2.908282 4.602000 5.167702 5.649917 6.546527 33 H 3.128322 3.836226 3.545597 5.212045 4.777477 34 H 2.427011 2.932728 2.970186 4.114691 4.158294 35 H 2.405641 3.522605 4.165028 4.359510 5.363501 36 H 4.931967 3.389627 2.142551 3.863823 1.082333 37 H 4.911926 3.387705 3.860776 2.144544 3.389255 38 H 3.626960 4.862354 4.942599 6.119192 6.240999 39 O 3.783122 4.978433 6.033171 5.254101 7.126206 40 O 4.044157 4.964834 6.311165 4.708100 7.242697 41 C 4.491194 5.901797 7.040890 6.143578 8.194028 42 C 4.237152 5.565980 6.847658 5.607295 7.947278 43 H 5.521642 6.833943 7.981667 6.966514 9.080572 44 H 4.621807 6.219834 7.255421 6.668680 8.501512 45 H 5.259229 6.560431 7.868703 6.505972 8.942020 46 H 3.652563 5.125635 6.368968 5.319844 7.534364 6 7 8 9 10 6 C 0.000000 7 C 1.387814 0.000000 8 O 4.450507 5.327485 0.000000 9 Si 5.212031 6.228506 2.542094 0.000000 10 H 4.045901 4.909766 2.394096 1.473597 0.000000 11 C 5.212665 5.482625 2.752906 5.088279 4.511597 12 C 5.209876 5.466553 2.818152 3.787147 3.008753 13 C 5.684334 6.764909 4.255912 1.864778 2.553913 14 C 6.761155 7.934529 5.180310 2.867842 3.860319 15 C 5.362528 6.301483 4.973198 2.821000 2.808839 16 C 7.452879 8.604777 6.472358 4.159682 4.949716 17 C 6.212086 7.125419 6.311197 4.130939 4.182410 18 C 7.211378 8.244138 6.956770 4.660246 5.078265 19 H 7.247687 8.470337 5.089380 2.993320 4.249840 20 H 4.723714 5.504942 4.712580 2.919377 2.363232 21 H 8.373334 9.568499 7.263721 5.013978 5.930059 22 H 6.319586 7.081298 7.004496 4.969293 4.762264 23 H 7.990238 8.987864 8.020560 5.743222 6.120219 24 H 5.813333 6.244427 2.789844 3.199105 2.795631 25 H 4.931872 5.032416 3.506292 4.042014 2.983426 26 C 6.446125 6.648261 3.470638 5.402803 4.974052 27 C 6.233578 6.291727 3.791657 5.176940 4.518143 28 H 2.144605 1.082582 6.378175 7.158241 5.847775 29 H 3.863585 3.384060 4.361446 5.860372 4.590714 30 H 2.155443 3.392245 2.606672 3.413414 2.632486 31 H 7.241841 7.320959 4.488304 6.485195 6.053358 32 H 6.935749 7.317528 3.289246 5.047672 4.922434 33 H 6.117050 5.936797 4.465480 5.928242 5.055791 34 H 5.042059 5.057822 3.594738 5.882113 5.095978 35 H 5.519419 5.942248 2.812619 5.317101 4.953721 36 H 3.388979 2.148329 6.120886 7.288023 5.874128 37 H 1.082426 2.145891 5.039948 5.523952 4.517109 38 H 7.208932 7.260684 4.553793 5.606756 5.095324 39 O 6.480367 7.319083 3.079331 1.660191 2.522262 40 O 5.900507 7.066084 2.655680 1.657475 2.898506 41 C 7.438612 8.366978 3.506780 2.527952 3.695776 42 C 6.909715 7.972863 2.908207 2.520199 3.729217 43 H 8.203759 9.178142 4.500791 3.055519 4.360556 44 H 8.008227 8.832163 3.841357 3.415516 4.360254 45 H 7.772647 8.898646 3.881458 3.421633 4.725158 46 H 6.674071 7.664002 2.379207 3.006715 3.886604 11 12 13 14 15 11 C 0.000000 12 C 2.709395 0.000000 13 C 6.829271 5.359483 0.000000 14 C 7.874077 6.587143 1.396781 0.000000 15 C 7.312851 5.613773 1.395047 2.397369 0.000000 16 C 9.149403 7.773328 2.421107 1.386422 2.771283 17 C 8.672722 6.966712 2.424537 2.777031 1.388438 18 C 9.503956 7.935998 2.796235 2.403224 2.399803 19 H 7.808759 6.752099 2.145494 1.083622 3.379569 20 H 6.770775 4.944969 2.148783 3.383826 1.085850 21 H 9.984650 8.713429 3.401699 2.146268 3.854349 22 H 9.194152 7.398200 3.404586 3.860006 2.149247 23 H 10.557134 8.969797 3.879292 3.384479 3.382454 24 H 3.370907 1.092953 4.801703 5.942059 5.214624 25 H 3.519468 1.089191 5.335678 6.660089 5.315461 26 C 1.533130 2.471916 7.212371 8.252068 7.738417 27 C 2.447673 1.538129 6.838799 8.013015 7.146933 28 H 6.520142 6.504326 7.518968 8.645370 6.932308 29 H 3.161047 3.101899 7.107872 8.419292 6.971705 30 H 4.281750 4.304120 4.194194 5.171133 4.374889 31 H 2.184925 3.444072 8.300479 9.327039 8.820953 32 H 2.162489 2.768869 6.899978 7.815550 7.593784 33 H 2.735388 2.168401 7.498098 8.742901 7.647907 34 H 1.092240 3.215674 7.527155 8.640371 7.857718 35 H 1.088991 3.616893 7.063950 7.972414 7.688996 36 H 5.368094 5.328728 8.091446 9.387304 7.619459 37 H 6.112606 6.116276 5.706136 6.634416 5.341765 38 H 3.424691 2.184438 7.227231 8.361010 7.553416 39 O 5.103975 3.452595 3.032269 3.825685 3.925922 40 O 5.332702 4.779316 2.732220 3.030062 3.997490 41 C 5.495944 4.386415 3.801508 4.166068 4.956471 42 C 5.165614 4.752139 3.857925 4.082311 5.136363 43 H 6.587704 5.344632 3.826138 3.885785 5.018704 44 H 5.316553 4.302479 4.824435 5.248324 5.899235 45 H 6.062877 5.823960 4.435587 4.322308 5.796160 46 H 4.287879 4.347940 4.604566 5.001068 5.778704 16 17 18 19 20 16 C 0.000000 17 C 2.407226 0.000000 18 C 1.390234 1.388039 0.000000 19 H 2.143182 3.860530 3.385146 0.000000 20 H 3.856987 2.141034 3.380721 4.279371 0.000000 21 H 1.083104 3.387618 2.146485 2.471258 4.939993 22 H 3.388868 1.082994 2.145990 4.943464 2.467333 23 H 2.146815 2.145032 1.083058 4.278998 4.275008 24 H 7.160992 6.569440 7.428583 6.039698 4.695402 25 H 7.723770 6.596909 7.695205 6.992558 4.495265 26 C 9.562416 9.123757 9.950174 8.147008 7.196807 27 C 9.240816 8.499860 9.454793 8.080227 6.475010 28 H 9.191811 7.600796 8.719167 9.239804 6.147658 29 H 9.432065 8.164071 9.319038 8.755576 6.079524 30 H 6.112492 5.458315 6.237604 5.442366 4.012923 31 H 10.644538 10.204835 11.039550 9.191949 8.257606 32 H 9.165576 8.978972 9.683480 7.593528 7.186160 33 H 9.917203 8.965076 10.014929 8.894318 6.866395 34 H 9.861150 9.184025 10.104225 8.659554 7.212784 35 H 9.271119 9.031452 9.745404 7.787213 7.266528 36 H 10.156198 8.545770 9.777905 9.903340 6.668921 37 H 7.178416 6.004908 6.897684 7.150654 4.852319 38 H 9.579775 8.882311 9.810072 8.405871 6.912909 39 O 5.100475 5.178104 5.664426 3.758306 3.943723 40 O 4.388362 5.110969 5.266392 2.594287 4.348518 41 C 5.481768 6.108083 6.325566 3.716775 5.170126 42 C 5.446813 6.281633 6.408368 3.458260 5.418001 43 H 5.081367 5.996645 6.019412 3.350356 5.410136 44 H 6.550453 7.086012 7.363708 4.792163 5.997373 45 H 5.598693 6.808373 6.722193 3.474416 6.224239 46 H 6.377041 7.009033 7.261619 4.446664 5.898789 21 22 23 24 25 21 H 0.000000 22 H 4.281775 0.000000 23 H 2.470839 2.471311 0.000000 24 H 8.056568 7.100709 8.475504 0.000000 25 H 8.725176 6.883779 8.679676 1.765380 0.000000 26 C 10.390871 9.660948 11.018723 2.935768 3.412825 27 C 10.149551 8.920724 10.493436 2.189652 2.214784 28 H 10.139380 7.434336 9.369697 7.282055 6.003661 29 H 10.434977 8.316350 10.253237 4.169253 2.829985 30 H 6.971746 5.926318 7.167338 4.603469 4.391470 31 H 11.462100 10.724262 12.107730 3.937589 4.287617 32 H 9.925244 9.614148 10.763478 2.818535 3.830652 33 H 10.868808 9.278944 11.026508 3.058885 2.425787 34 H 10.736392 9.606299 11.131231 4.087215 3.781001 35 H 10.029731 9.630311 10.799798 4.097431 4.483497 36 H 11.175194 8.442910 10.559385 6.310033 4.787016 37 H 8.037370 6.088620 7.589905 6.614434 5.851636 38 H 10.467752 9.306639 10.839331 2.429302 2.729598 39 O 5.863118 5.980380 6.719592 2.496602 3.870038 40 O 4.971296 6.074536 6.307397 4.192550 5.297129 41 C 6.034608 7.020984 7.355964 3.421642 5.023921 42 C 5.928483 7.247811 7.443399 4.026077 5.478270 43 H 5.504754 6.950352 6.985142 4.334521 5.880836 44 H 7.093290 7.953854 8.390967 3.320141 5.059985 45 H 5.887445 7.831161 7.698187 5.079685 6.566290 46 H 6.906345 7.918838 8.315015 3.779416 5.211083 26 27 28 29 30 26 C 0.000000 27 C 1.532118 0.000000 28 H 7.691310 7.307333 0.000000 29 H 3.844660 3.285279 4.275509 0.000000 30 H 5.446481 5.475225 4.288243 4.285049 0.000000 31 H 1.089534 2.188331 8.324640 4.342416 6.381909 32 H 1.093598 2.161481 8.386576 4.754795 5.628073 33 H 2.151368 1.093135 6.886452 2.660541 5.736269 34 H 2.173248 2.795783 6.030523 2.563713 4.566748 35 H 2.218119 3.426587 6.957194 4.060253 4.388194 36 H 6.270226 5.721774 2.472507 2.461787 4.947135 37 H 7.377651 7.216838 2.471711 4.946003 2.483557 38 H 2.188631 1.089644 8.260139 4.230652 6.393665 39 O 4.932052 4.617402 8.305482 6.201372 4.762655 40 O 5.745119 5.942186 7.998163 6.786239 3.808258 41 C 5.246011 5.280021 9.375860 7.182765 5.511071 42 C 5.278771 5.643992 8.969548 7.129922 4.814415 43 H 6.311928 6.274049 10.152001 8.159255 6.277284 44 H 4.795309 4.901473 9.875265 7.240599 6.138995 45 H 6.168500 6.643557 9.872160 8.173002 5.635172 46 H 4.442424 5.038239 8.693131 6.579628 4.613707 31 32 33 34 35 31 H 0.000000 32 H 1.762743 0.000000 33 H 2.470668 3.053835 0.000000 34 H 2.470449 3.065159 2.637708 0.000000 35 H 2.675504 2.478098 3.792539 1.772941 0.000000 36 H 6.715464 7.162218 5.031971 4.649106 6.061990 37 H 8.199734 7.786457 7.160805 6.006659 6.306240 38 H 2.593734 2.488068 1.759364 3.818150 4.312435 39 O 5.958358 4.386772 5.535347 6.006215 5.426236 40 O 6.759864 5.197126 6.780036 6.240281 5.223631 41 C 6.182327 4.453179 6.300848 6.516674 5.583650 42 C 6.207981 4.512151 6.609464 6.194839 4.989306 43 H 7.232193 5.500704 7.290932 7.601917 6.665440 44 H 5.624694 3.891889 5.976099 6.360711 5.421402 45 H 7.030037 5.326542 7.627723 7.104383 5.756158 46 H 5.314936 3.666271 5.987586 5.340144 4.004191 36 37 38 39 40 36 H 0.000000 37 H 4.283431 0.000000 38 H 6.612356 8.177656 0.000000 39 O 7.999305 6.953176 4.744384 0.000000 40 O 8.272116 6.086226 6.403889 2.481211 0.000000 41 C 9.097738 7.858269 5.339413 1.426014 2.365914 42 C 8.926723 7.229052 5.951293 2.380685 1.420830 43 H 9.992271 8.536682 6.249077 2.063284 2.838823 44 H 9.342515 8.531455 4.805544 2.061100 3.291094 45 H 9.939227 8.000836 6.907600 3.295601 2.053713 46 H 8.486919 7.090850 5.426977 2.855575 2.059480 41 42 43 44 45 41 C 0.000000 42 C 1.534037 0.000000 43 H 1.094509 2.177747 0.000000 44 H 1.091027 2.189214 1.775704 0.000000 45 H 2.181608 1.091095 2.391735 2.729437 0.000000 46 H 2.178626 1.090972 3.056514 2.409447 1.783495 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): 0.3057915 0.1617759 0.1191361 Leave Link 202 at Mon Mar 12 12:54:54 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2293.9140608997 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035056488 Hartrees. Nuclear repulsion after empirical dispersion term = 2293.9105552509 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3743 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 292 GePol: Fraction of low-weight points (<1% of avg) = 7.80% GePol: Cavity surface area = 406.830 Ang**2 GePol: Cavity volume = 515.389 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086390625 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2293.9019161884 Hartrees. Leave Link 301 at Mon Mar 12 12:54:54 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51447 LenP2D= 109511. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.11D-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 12:54:58 2018, MaxMem= 3087007744 cpu: 40.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 12:54:58 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000045 0.000099 -0.000043 Rot= 1.000000 -0.000001 -0.000030 -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= -1555.75350521500 Leave Link 401 at Mon Mar 12 12:55:08 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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 8.33D-15 for 2471 383. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 8.41D-12 for 1648 1643. E= -1556.36926450342 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36926450342 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 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= 0.728 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=1.54D-03 OVMax= 2.55D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -1556.36941098702 Delta-E= -0.000146483605 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36941098702 IErMin= 2 ErrMin= 4.19D-05 ErrMax= 4.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-06 BMatP= 1.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-01 0.106D+01 Coeff: -0.552D-01 0.106D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=3.74D-04 DE=-1.46D-04 OVMax= 8.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.71D-06 CP: 1.00D+00 1.08D+00 E= -1556.36941633350 Delta-E= -0.000005346475 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36941633350 IErMin= 2 ErrMin= 4.19D-05 ErrMax= 4.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-06 BMatP= 5.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-01 0.568D+00 0.498D+00 Coeff: -0.665D-01 0.568D+00 0.498D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=4.16D-04 DE=-5.35D-06 OVMax= 4.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 1.00D+00 1.14D+00 7.98D-01 E= -1556.36942057462 Delta-E= -0.000004241121 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36942057462 IErMin= 4 ErrMin= 8.62D-06 ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 5.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-02-0.186D-01 0.136D+00 0.891D+00 Coeff: -0.786D-02-0.186D-01 0.136D+00 0.891D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=6.76D-05 DE=-4.24D-06 OVMax= 1.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.74D-07 CP: 1.00D+00 1.15D+00 9.09D-01 1.02D+00 E= -1556.36942080338 Delta-E= -0.000000228760 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36942080338 IErMin= 5 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.489D-01 0.231D-01 0.383D+00 0.642D+00 Coeff: 0.122D-02-0.489D-01 0.231D-01 0.383D+00 0.642D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=3.22D-05 DE=-2.29D-07 OVMax= 4.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.15D+00 9.31D-01 1.10D+00 8.54D-01 E= -1556.36942083434 Delta-E= -0.000000030961 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36942083434 IErMin= 6 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.191D-01-0.801D-02 0.423D-01 0.289D+00 0.695D+00 Coeff: 0.149D-02-0.191D-01-0.801D-02 0.423D-01 0.289D+00 0.695D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=9.88D-06 DE=-3.10D-08 OVMax= 1.97D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.02D-08 CP: 1.00D+00 1.15D+00 9.39D-01 1.12D+00 9.37D-01 CP: 9.75D-01 E= -1556.36942083920 Delta-E= -0.000000004863 Rises=F Damp=F DIIS: error= 5.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36942083920 IErMin= 7 ErrMin= 5.78D-07 ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 4.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-03-0.119D-02-0.515D-02-0.290D-01 0.334D-01 0.244D+00 Coeff-Com: 0.758D+00 Coeff: 0.391D-03-0.119D-02-0.515D-02-0.290D-01 0.334D-01 0.244D+00 Coeff: 0.758D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=3.56D-06 DE=-4.86D-09 OVMax= 6.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.15D+00 9.40D-01 1.12D+00 9.69D-01 CP: 1.04D+00 1.03D+00 E= -1556.36942083959 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36942083959 IErMin= 8 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-04 0.191D-02-0.107D-02-0.174D-01-0.199D-01 0.187D-01 Coeff-Com: 0.284D+00 0.734D+00 Coeff: -0.136D-04 0.191D-02-0.107D-02-0.174D-01-0.199D-01 0.187D-01 Coeff: 0.284D+00 0.734D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=7.27D-07 DE=-3.89D-10 OVMax= 2.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.53D-09 CP: 1.00D+00 1.15D+00 9.40D-01 1.12D+00 9.74D-01 CP: 1.06D+00 1.11D+00 1.03D+00 E= -1556.36942083962 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36942083962 IErMin= 9 ErrMin= 6.97D-08 ErrMax= 6.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-04 0.103D-02 0.179D-04-0.522D-02-0.125D-01-0.148D-01 Coeff-Com: 0.489D-01 0.311D+00 0.672D+00 Coeff: -0.453D-04 0.103D-02 0.179D-04-0.522D-02-0.125D-01-0.148D-01 Coeff: 0.489D-01 0.311D+00 0.672D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=3.24D-07 DE=-3.00D-11 OVMax= 7.89D-07 Error on total polarization charges = 0.01659 SCF Done: E(RM062X) = -1556.36942084 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0036 KE= 1.550817793398D+03 PE=-8.246803733576D+03 EE= 2.845714603150D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.42 (included in total energy above) Leave Link 502 at Mon Mar 12 13:16:23 2018, MaxMem= 3087007744 cpu: 15232.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 13:16:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.52092255D+02 Leave Link 801 at Mon Mar 12 13:16:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 13:16:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 13:16:24 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 13:16:24 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 13:16:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51447 LenP2D= 109511. LDataN: DoStor=T MaxTD1= 7 Len= 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 13:16:50 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 13:16:50 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 Mon Mar 12 13:22:20 2018, MaxMem= 3087007744 cpu: 3951.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.23973421D+00 6.65964348D-01-4.10965723D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002713155 -0.000241424 0.001836419 2 6 0.000505228 -0.000061642 0.000322016 3 6 0.000195820 0.000113888 0.000024747 4 6 0.000433483 -0.000218109 0.000348525 5 6 -0.000116269 0.000104506 -0.000173320 6 6 0.000078361 -0.000226838 0.000094852 7 6 -0.000181354 -0.000058948 -0.000127304 8 8 0.002613256 -0.000618980 0.002273104 9 14 -0.003115871 -0.000483212 -0.000767276 10 1 -0.000047370 -0.000018456 0.000177794 11 6 0.001812241 0.000681067 -0.000462821 12 6 0.000007194 -0.000177275 0.000505295 13 6 -0.001019097 -0.000317017 -0.000871340 14 6 -0.001044868 -0.000174983 -0.000763282 15 6 -0.000811983 -0.000114358 -0.000589248 16 6 -0.000939864 0.000231678 -0.000375910 17 6 -0.000717444 0.000234250 -0.000225964 18 6 -0.000773302 0.000419495 -0.000102967 19 1 -0.000096734 -0.000022345 -0.000077720 20 1 -0.000062623 -0.000017324 -0.000047214 21 1 -0.000080899 0.000034526 -0.000021550 22 1 -0.000050282 0.000030338 0.000001485 23 1 -0.000051716 0.000058472 0.000019806 24 1 -0.000008863 -0.000005300 0.000075166 25 1 -0.000024754 -0.000013755 0.000053025 26 6 0.000932403 0.000181462 -0.000342066 27 6 -0.000025039 -0.000270749 -0.000343894 28 1 -0.000035696 -0.000008907 -0.000022565 29 1 0.000019087 0.000021022 0.000000017 30 1 0.000059813 -0.000026224 0.000047426 31 1 0.000067598 0.000006325 -0.000087315 32 1 0.000086295 0.000043481 0.000038192 33 1 -0.000025176 -0.000044671 -0.000088351 34 1 0.000118058 0.000035551 -0.000133574 35 1 0.000239404 0.000109167 -0.000052794 36 1 -0.000028224 0.000016221 -0.000028245 37 1 0.000002257 -0.000029694 0.000009580 38 1 -0.000053004 -0.000037006 -0.000002743 39 8 -0.000766444 0.000110401 -0.000257067 40 8 -0.000268114 0.000236130 -0.000022685 41 6 0.000182320 0.000105504 0.000075025 42 6 0.000154339 0.000313358 0.000045053 43 1 0.000048175 -0.000033205 0.000022245 44 1 0.000037474 0.000054241 0.000009359 45 1 0.000030907 0.000019086 0.000012771 46 1 0.000008126 0.000060250 -0.000004691 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115871 RMS 0.000592431 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 13:22:20 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 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 2.069717 -0.137173 0.472624 2 6 1.955709 1.662130 0.570842 3 6 2.949349 2.471400 0.022552 4 6 0.860028 2.242756 1.201547 5 6 2.851593 3.850747 0.113098 6 6 0.761220 3.625662 1.287073 7 6 1.756842 4.427512 0.746886 8 8 0.919753 -0.819434 1.135393 9 14 -1.235547 -0.951314 -0.206072 10 1 -0.415931 0.222072 -0.556621 11 6 3.669893 -0.696848 1.121512 12 6 2.385764 -0.617126 -1.262912 13 6 -2.922192 -0.266077 -0.609898 14 6 -4.100865 -0.850411 -0.140557 15 6 -3.017842 0.900895 -1.368307 16 6 -5.336920 -0.296809 -0.436968 17 6 -4.251469 1.459597 -1.674535 18 6 -5.411946 0.856945 -1.208963 19 1 -4.041606 -1.740966 0.473965 20 1 -2.112179 1.386004 -1.719751 21 1 -6.243804 -0.757703 -0.065143 22 1 -4.310172 2.364589 -2.266496 23 1 -6.376979 1.290792 -1.440271 24 1 1.659436 -1.401351 -1.490910 25 1 2.219397 0.207240 -1.955068 26 6 4.097015 -1.762068 0.104968 27 6 3.825129 -1.159222 -1.277074 28 1 1.681154 5.505141 0.817382 29 1 3.804307 2.027030 -0.476811 30 1 0.094208 1.604082 1.625074 31 1 5.142149 -2.043155 0.230545 32 1 3.492061 -2.663154 0.239257 33 1 4.528190 -0.340480 -1.451167 34 1 4.387944 0.125954 1.141182 35 1 3.536424 -1.069156 2.136141 36 1 3.626654 4.476715 -0.309854 37 1 -0.092335 4.075940 1.777317 38 1 3.966762 -1.886258 -2.076251 39 8 -0.663121 -2.228859 -1.098507 40 8 -1.546296 -1.803895 1.180927 41 6 -0.848873 -3.443778 -0.375330 42 6 -0.915607 -3.075224 1.112280 43 1 -1.780798 -3.916880 -0.700354 44 1 -0.020184 -4.120054 -0.590426 45 1 -1.510890 -3.797447 1.673100 46 1 0.083684 -3.008917 1.544995 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.22925 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. Point Number 13 in FORWARD 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 13:22:21 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 2.076946 -0.137829 0.477560 2 6 0 1.959263 1.661689 0.573130 3 6 0 2.950741 2.472186 0.022746 4 6 0 0.863095 2.241206 1.204032 5 6 0 2.850757 3.851480 0.111871 6 6 0 0.761768 3.624073 1.287786 7 6 0 1.755576 4.427088 0.745967 8 8 0 0.933185 -0.822545 1.147088 9 14 0 -1.244772 -0.952768 -0.208356 10 1 0 -0.418725 0.220604 -0.540358 11 6 0 3.682430 -0.692197 1.118161 12 6 0 2.385773 -0.618390 -1.259432 13 6 0 -2.929275 -0.268231 -0.615865 14 6 0 -4.108056 -0.851600 -0.145852 15 6 0 -3.023442 0.900098 -1.372376 16 6 0 -5.343468 -0.295223 -0.439628 17 6 0 -4.256491 1.461214 -1.676137 18 6 0 -5.417324 0.859844 -1.209720 19 1 0 -4.049579 -1.742986 0.467586 20 1 0 -2.117393 1.384562 -1.723661 21 1 0 -6.250665 -0.754838 -0.067041 22 1 0 -4.314490 2.367258 -2.266525 23 1 0 -6.381870 1.295918 -1.438819 24 1 0 1.658103 -1.402156 -1.484673 25 1 0 2.217254 0.206030 -1.951034 26 6 0 4.103554 -1.760697 0.102618 27 6 0 3.824888 -1.161147 -1.279505 28 1 0 1.678125 5.504664 0.815420 29 1 0 3.805985 2.028723 -0.476932 30 1 0 0.099100 1.601501 1.629301 31 1 0 5.149082 -2.042478 0.223365 32 1 0 3.498451 -2.660833 0.242566 33 1 0 4.527343 -0.343012 -1.458873 34 1 0 4.400182 0.131023 1.130203 35 1 0 3.555714 -1.061129 2.134899 36 1 0 3.624424 4.478299 -0.312386 37 1 0 -0.092176 4.073443 1.778203 38 1 0 3.962428 -1.890077 -2.077691 39 8 0 -0.667136 -2.228204 -1.099808 40 8 0 -1.547697 -1.802602 1.180762 41 6 0 -0.847621 -3.443075 -0.374748 42 6 0 -0.914517 -3.073139 1.112596 43 1 0 -1.777798 -3.920235 -0.698743 44 1 0 -0.016325 -4.116166 -0.589636 45 1 0 -1.508368 -3.795910 1.674173 46 1 0 0.084635 -3.003882 1.544840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805892 0.000000 3 C 2.789722 1.393865 0.000000 4 C 2.767852 1.391209 2.409784 0.000000 5 C 4.080086 2.408881 1.385783 2.781475 0.000000 6 C 4.066702 2.407421 2.778268 1.389102 2.407979 7 C 4.584080 2.778272 2.402730 2.405084 1.390260 8 O 1.491742 2.748396 4.023671 3.065082 5.157060 9 Si 3.488326 4.208556 5.420891 4.079144 6.321132 10 H 2.719008 2.995231 4.091456 2.961214 4.929318 11 C 1.815289 2.967683 3.427626 4.069506 4.727505 12 C 1.828511 2.956172 3.393350 4.069950 4.698555 13 C 5.125898 5.388515 6.518612 4.898098 7.135151 14 C 6.257185 6.606505 7.804012 6.008326 8.403003 15 C 5.523904 5.402996 6.333142 4.851970 6.739426 16 C 7.478539 7.627913 8.755927 6.903370 9.200251 17 C 6.878065 6.613244 7.473451 5.925700 7.708652 18 C 7.746376 7.631221 8.610641 6.868625 8.891437 19 H 6.333320 6.907180 8.183523 6.367928 8.890401 20 H 4.975492 4.687341 5.469812 4.264802 5.842720 21 H 8.368177 8.582094 9.751288 7.822882 10.202258 22 H 7.392964 6.922532 7.618095 6.234424 7.694183 23 H 8.790888 8.588144 9.519318 7.769668 9.704480 24 H 2.371562 3.703025 4.353591 4.597310 5.618903 25 H 2.456825 2.925219 3.093424 3.991257 4.236297 26 C 2.623247 4.065968 4.387785 5.265826 5.750315 27 C 2.681373 3.857619 3.957411 5.149387 5.292570 28 H 5.666651 3.860855 3.382869 3.386067 2.145474 29 H 2.931651 2.155859 1.085255 3.395790 2.140466 30 H 2.874656 2.139936 3.386882 1.083404 3.864792 31 H 3.623579 4.900830 5.025449 6.138513 6.327201 32 H 2.905417 4.600279 5.166836 5.647965 6.545748 33 H 3.129907 3.839648 3.550522 5.214975 4.782462 34 H 2.428096 2.934511 2.967892 4.119382 4.156864 35 H 2.405413 3.521579 4.160709 4.361437 5.359416 36 H 4.932276 3.389719 2.142581 3.863813 1.082339 37 H 4.912390 3.387796 3.860700 2.144600 3.389216 38 H 3.626943 4.863595 4.946178 6.119074 6.244635 39 O 3.793118 4.982766 6.036790 5.255941 7.127854 40 O 4.050185 4.966819 6.312746 4.707955 7.242760 41 C 4.494905 5.902176 7.041013 6.142487 8.193005 42 C 4.238887 5.564910 6.846797 5.604510 7.945382 43 H 5.527145 6.836750 7.983901 6.968373 9.081859 44 H 4.620374 6.215993 7.251543 6.663843 8.496802 45 H 5.260030 6.559126 7.867648 6.503202 8.940097 46 H 3.650020 5.121132 6.365426 5.313482 7.529994 6 7 8 9 10 6 C 0.000000 7 C 1.387823 0.000000 8 O 4.452145 5.328778 0.000000 9 Si 5.216524 6.233432 2.568596 0.000000 10 H 4.039712 4.906804 2.400686 1.472882 0.000000 11 C 5.214329 5.482551 2.752486 5.109293 4.517009 12 C 5.208090 5.465859 2.818338 3.794395 3.014331 13 C 5.691899 6.771147 4.281806 1.863385 2.558812 14 C 6.767729 7.939904 5.204484 2.865752 3.862178 15 C 5.368828 6.306033 4.997008 2.819879 2.817537 16 C 7.457798 8.608268 6.495545 4.157543 4.952708 17 C 6.216569 7.127969 6.333948 4.129424 4.190174 18 C 7.215239 8.246237 6.979537 4.658163 5.083568 19 H 7.254455 8.476269 5.112423 2.991368 4.249087 20 H 4.730094 5.509620 4.734822 2.919028 2.374969 21 H 8.377628 9.571481 7.286041 5.011797 5.931867 22 H 6.323062 7.082635 7.026072 4.968078 4.771243 23 H 7.992887 8.988634 8.042688 5.741115 6.125572 24 H 5.809727 6.242223 2.790630 3.202752 2.799696 25 H 4.928632 5.030337 3.507871 4.045413 2.989750 26 C 6.447318 6.649480 3.467317 5.417938 4.978954 27 C 6.234743 6.293883 3.790113 5.185773 4.523697 28 H 2.144635 1.082585 6.379538 7.161695 5.844330 29 H 3.863499 3.384052 4.361210 5.871250 4.595812 30 H 2.155589 3.392364 2.608491 3.421588 2.623440 31 H 7.245089 7.324226 4.485007 6.500402 6.058489 32 H 6.934116 7.316396 3.282995 5.061520 4.925436 33 H 6.120576 5.941201 4.465306 5.937416 5.062107 34 H 5.046215 5.059422 3.595781 5.901851 5.101045 35 H 5.520404 5.940552 2.812535 5.342964 4.959436 36 H 3.388960 2.148331 6.121420 7.294957 5.875968 37 H 1.082434 2.145872 5.041862 5.526093 4.508518 38 H 7.209473 7.262906 4.551388 5.611407 5.100281 39 O 6.480087 7.319107 3.096037 1.659845 2.524154 40 O 5.898635 7.064680 2.667662 1.656391 2.886207 41 C 7.436312 8.364933 3.514887 2.527260 3.692414 42 C 6.906032 7.969769 2.912107 2.519913 3.718442 43 H 8.204406 9.178765 4.511341 3.054579 4.361045 44 H 8.002590 8.826701 3.842618 3.414900 4.355678 45 H 7.769103 8.895650 3.883284 3.420066 4.714218 46 H 6.667411 7.658299 2.374126 3.008004 3.872819 11 12 13 14 15 11 C 0.000000 12 C 2.709192 0.000000 13 C 6.848448 5.365308 0.000000 14 C 7.893974 6.592744 1.396695 0.000000 15 C 7.328499 5.619446 1.395052 2.397747 0.000000 16 C 9.167941 7.779312 2.420768 1.386399 2.771522 17 C 8.687448 6.972666 2.424183 2.777213 1.388356 18 C 9.520157 7.942038 2.795641 2.403131 2.399739 19 H 7.830158 6.757298 2.145658 1.083649 3.379987 20 H 6.784307 4.950336 2.148974 3.384175 1.085832 21 H 10.003750 8.719431 3.401416 2.146240 3.854566 22 H 9.206905 7.404178 3.404307 3.860170 2.149155 23 H 10.572648 8.975986 3.878690 3.384350 3.382326 24 H 3.372935 1.092945 4.804649 5.945094 5.218223 25 H 3.517600 1.089210 5.338010 6.662343 5.318032 26 C 1.533091 2.472007 7.225258 8.265515 7.749162 27 C 2.447246 1.538194 6.845176 8.019514 7.152411 28 H 6.519967 6.503657 7.523498 8.649048 6.934927 29 H 3.156421 3.104274 7.117515 8.428400 6.979734 30 H 4.285156 4.301345 4.208054 5.183535 4.387744 31 H 2.185174 3.444211 8.313369 9.340724 8.831494 32 H 2.162416 2.768687 6.912099 7.828356 7.604167 33 H 2.734394 2.168394 7.504492 8.749446 7.652919 34 H 1.092246 3.214003 7.545137 8.659329 7.871757 35 H 1.089001 3.617494 7.088757 7.998694 7.709260 36 H 5.365059 5.329858 8.097692 9.392913 7.623728 37 H 6.115115 6.113981 5.712340 6.639679 5.346830 38 H 3.424439 2.184622 7.229307 8.363202 7.555457 39 O 5.118343 3.455031 3.031991 3.826879 3.925907 40 O 5.347069 4.777980 2.736954 3.036404 4.000115 41 C 5.506130 4.383646 3.804084 4.171161 4.959094 42 C 5.176953 4.748077 3.861909 4.088720 5.138995 43 H 6.598141 5.343396 3.830131 3.892598 5.024044 44 H 5.321741 4.295712 4.826238 5.253247 5.900707 45 H 6.073432 5.819537 4.439343 4.328953 5.799086 46 H 4.297682 4.341630 4.608263 5.006937 5.780255 16 17 18 19 20 16 C 0.000000 17 C 2.407394 0.000000 18 C 1.390208 1.388064 0.000000 19 H 2.143176 3.860733 3.385086 0.000000 20 H 3.857198 2.140999 3.380682 4.279774 0.000000 21 H 1.083085 3.387744 2.146479 2.471243 4.940178 22 H 3.388975 1.082976 2.146014 4.943647 2.467312 23 H 2.146717 2.144966 1.083050 4.278890 4.274899 24 H 7.165153 6.574038 7.433297 6.041946 4.698647 25 H 7.726585 6.600033 7.698298 6.994396 4.497755 26 C 9.575379 9.134279 9.961756 8.161317 7.206117 27 C 9.247377 8.505457 9.460854 8.086910 6.479862 28 H 9.193291 7.601119 8.718998 9.244242 6.150457 29 H 9.440053 8.170905 9.325914 8.765146 6.087338 30 H 6.123690 5.469623 6.248282 5.454055 4.025203 31 H 10.657676 10.215125 11.051069 9.206775 8.266629 32 H 9.178292 8.989540 9.695120 7.606960 7.195066 33 H 9.923410 8.969849 10.020247 8.901391 6.870745 34 H 9.878500 9.196898 10.118786 8.680405 7.224588 35 H 9.295711 9.050788 9.766884 7.815712 7.283820 36 H 10.160010 8.548184 9.780165 9.909747 6.673183 37 H 7.181928 6.008139 6.900152 7.156089 4.857431 38 H 9.582615 8.884989 9.813011 8.407873 6.914681 39 O 5.102973 5.179521 5.666781 3.759399 3.942653 40 O 4.393829 5.113896 5.270393 2.602228 4.349510 41 C 5.488700 6.112779 6.332021 3.721877 5.170877 42 C 5.453607 6.285395 6.413797 3.466117 5.418705 43 H 5.091351 6.004933 6.029627 3.355849 5.413562 44 H 6.557482 7.089899 7.369937 4.797587 5.996541 45 H 5.606332 6.812791 6.728508 3.482543 6.225229 46 H 6.382731 7.011217 7.265503 4.454443 5.898344 21 22 23 24 25 21 H 0.000000 22 H 4.281821 0.000000 23 H 2.470747 2.471220 0.000000 24 H 8.060850 7.105747 8.480736 0.000000 25 H 8.728021 6.887243 8.683038 1.765334 0.000000 26 C 10.404345 9.670384 11.030098 2.937392 3.412276 27 C 10.156374 8.925992 10.499547 2.189780 2.214636 28 H 10.140307 7.433246 9.367959 7.279766 6.001620 29 H 10.442817 8.322221 10.259367 4.171316 2.831829 30 H 6.982079 5.936634 7.177027 4.598834 4.387791 31 H 11.475913 10.733337 12.119018 3.938824 4.287122 32 H 9.938508 9.623892 10.775142 2.820373 3.830437 33 H 10.875305 9.283097 11.031656 3.058593 2.424909 34 H 10.754472 9.616861 11.144931 4.087445 3.776880 35 H 10.055219 9.647098 10.820477 4.101040 4.482412 36 H 11.178699 8.444023 10.560413 6.310343 4.787231 37 H 8.040163 6.090882 7.591056 6.609995 5.847868 38 H 10.470852 9.309561 10.842658 2.428920 2.730446 39 O 5.866277 5.981864 6.722541 2.497441 3.869081 40 O 4.977221 6.076731 6.311281 4.188323 5.293165 41 C 6.042697 7.025523 7.363303 3.417006 5.019372 42 C 5.936375 7.250945 7.449184 4.019498 5.472364 43 H 5.515915 6.958830 6.996674 4.331723 5.878327 44 H 7.102016 7.957447 8.398330 3.312196 5.052094 45 H 5.896552 7.835053 7.705093 5.072958 6.560328 46 H 6.913204 7.920098 8.319026 3.770845 5.203146 26 27 28 29 30 26 C 0.000000 27 C 1.532116 0.000000 28 H 7.692610 7.309606 0.000000 29 H 3.845014 3.289340 4.275526 0.000000 30 H 5.447090 5.474932 4.288404 4.284826 0.000000 31 H 1.089545 2.188344 8.328110 4.343847 6.384164 32 H 1.093609 2.161555 8.385528 4.754387 5.625488 33 H 2.151204 1.093143 6.890991 2.666401 5.738230 34 H 2.173137 2.794165 6.031973 2.556798 4.572823 35 H 2.218038 3.426458 6.955286 4.053577 4.392426 36 H 6.271114 5.725283 2.472539 2.461801 4.947123 37 H 7.378952 7.217612 2.471702 4.945925 2.483799 38 H 2.188698 1.089658 8.262585 4.236024 6.392042 39 O 4.942052 4.620518 8.304552 6.206305 4.764640 40 O 5.753329 5.943825 7.995970 6.788881 3.808024 41 C 5.250943 5.278079 9.373256 7.183806 5.510012 42 C 5.284278 5.642679 8.965981 7.130129 4.811098 43 H 6.316335 6.272156 10.152084 8.161981 6.279498 44 H 4.795920 4.895199 9.869433 7.237569 6.134225 45 H 6.172969 6.641522 9.868731 8.172879 5.631874 46 H 4.447159 5.036079 8.687152 6.577470 4.606179 31 32 33 34 35 31 H 0.000000 32 H 1.762757 0.000000 33 H 2.470763 3.053818 0.000000 34 H 2.471298 3.065204 2.635183 0.000000 35 H 2.675038 2.478559 3.791431 1.773067 0.000000 36 H 6.718046 7.161777 5.037334 4.645608 6.056335 37 H 8.203219 7.784681 7.164056 6.011977 6.308579 38 H 2.593498 2.488560 1.759396 3.816681 4.312596 39 O 5.967719 4.397869 5.537643 6.018024 5.445903 40 O 6.769120 5.203882 6.782639 6.254496 5.244518 41 C 6.187071 4.458847 6.298885 6.525219 5.600121 42 C 6.214517 4.516773 6.609076 6.205883 5.007619 43 H 7.235877 5.505539 7.288973 7.610858 6.682093 44 H 5.625173 3.894124 5.969688 6.364117 5.432845 45 H 7.035695 5.329741 7.626814 7.115312 5.773753 46 H 5.321579 3.669842 5.986666 5.350093 4.021299 36 37 38 39 40 36 H 0.000000 37 H 4.283409 0.000000 38 H 6.617157 8.177488 0.000000 39 O 8.000919 6.951567 4.743780 0.000000 40 O 8.272246 6.083041 6.402081 2.481436 0.000000 41 C 9.096771 7.855186 5.333703 1.426253 2.366616 42 C 8.925065 7.224467 5.946609 2.381144 1.421207 43 H 9.993430 8.536713 6.242854 2.063345 2.840748 44 H 9.337920 8.525381 4.795857 2.061123 3.291198 45 H 9.937530 7.996445 6.902050 3.295504 2.053844 46 H 8.483067 7.083378 5.422229 2.856746 2.059159 41 42 43 44 45 41 C 0.000000 42 C 1.534119 0.000000 43 H 1.094479 2.178021 0.000000 44 H 1.091000 2.189121 1.775692 0.000000 45 H 2.181549 1.091066 2.391397 2.730127 0.000000 46 H 2.178717 1.090842 3.056472 2.409016 1.783731 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): 0.3056793 0.1613262 0.1189007 Leave Link 202 at Mon Mar 12 13:22:22 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2292.4070450858 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0035023110 Hartrees. Nuclear repulsion after empirical dispersion term = 2292.4035427748 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3750 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 292 GePol: Fraction of low-weight points (<1% of avg) = 7.79% GePol: Cavity surface area = 407.056 Ang**2 GePol: Cavity volume = 515.776 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086471089 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2292.3948956660 Hartrees. Leave Link 301 at Mon Mar 12 13:22:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51430 LenP2D= 109453. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.12D-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 13:22:25 2018, MaxMem= 3087007744 cpu: 39.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 13:22:26 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000045 0.000095 -0.000051 Rot= 1.000000 0.000001 -0.000031 -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= -1555.75414679910 Leave Link 401 at Mon Mar 12 13:22:35 2018, MaxMem= 3087007744 cpu: 115.8 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 8.19D-15 for 2570 1842. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-11 for 2938 2918. E= -1556.36973242541 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.36973242541 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.07D-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= 0.729 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=1.46D-03 OVMax= 2.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.00D+00 E= -1556.36987323860 Delta-E= -0.000140813189 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.36987323860 IErMin= 2 ErrMin= 3.89D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 1.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-01 0.106D+01 Coeff: -0.605D-01 0.106D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=3.74D-04 DE=-1.41D-04 OVMax= 7.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.49D-06 CP: 1.00D+00 1.08D+00 E= -1556.36987835859 Delta-E= -0.000005119990 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.36987835859 IErMin= 2 ErrMin= 3.89D-05 ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-06 BMatP= 4.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-01 0.565D+00 0.501D+00 Coeff: -0.659D-01 0.565D+00 0.501D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=3.91D-04 DE=-5.12D-06 OVMax= 3.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 1.13D+00 8.03D-01 E= -1556.36988206070 Delta-E= -0.000003702115 Rises=F Damp=F DIIS: error= 8.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.36988206070 IErMin= 4 ErrMin= 8.53D-06 ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 4.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02-0.173D-01 0.145D+00 0.880D+00 Coeff: -0.763D-02-0.173D-01 0.145D+00 0.880D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=6.64D-05 DE=-3.70D-06 OVMax= 1.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 1.00D+00 1.14D+00 9.12D-01 1.00D+00 E= -1556.36988227184 Delta-E= -0.000000211139 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.36988227184 IErMin= 5 ErrMin= 3.08D-06 ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.471D-01 0.284D-01 0.380D+00 0.637D+00 Coeff: 0.112D-02-0.471D-01 0.284D-01 0.380D+00 0.637D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=3.06D-05 DE=-2.11D-07 OVMax= 3.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.14D+00 9.33D-01 1.07D+00 8.47D-01 E= -1556.36988229921 Delta-E= -0.000000027368 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.36988229921 IErMin= 6 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.188D-01-0.608D-02 0.478D-01 0.287D+00 0.689D+00 Coeff: 0.140D-02-0.188D-01-0.608D-02 0.478D-01 0.287D+00 0.689D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=8.56D-06 DE=-2.74D-08 OVMax= 1.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.40D-08 CP: 1.00D+00 1.14D+00 9.41D-01 1.09D+00 9.25D-01 CP: 9.75D-01 E= -1556.36988230333 Delta-E= -0.000000004124 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.36988230333 IErMin= 7 ErrMin= 5.42D-07 ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 3.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-03-0.135D-02-0.509D-02-0.269D-01 0.334D-01 0.244D+00 Coeff-Com: 0.756D+00 Coeff: 0.376D-03-0.135D-02-0.509D-02-0.269D-01 0.334D-01 0.244D+00 Coeff: 0.756D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=3.25D-06 DE=-4.12D-09 OVMax= 5.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.14D+00 9.42D-01 1.09D+00 9.56D-01 CP: 1.04D+00 1.03D+00 E= -1556.36988230360 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.36988230360 IErMin= 8 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.180D-02-0.123D-02-0.169D-01-0.197D-01 0.181D-01 Coeff-Com: 0.278D+00 0.740D+00 Coeff: -0.110D-04 0.180D-02-0.123D-02-0.169D-01-0.197D-01 0.181D-01 Coeff: 0.278D+00 0.740D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=6.95D-07 DE=-2.67D-10 OVMax= 2.06D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.02D-09 CP: 1.00D+00 1.14D+00 9.43D-01 1.09D+00 9.61D-01 CP: 1.06D+00 1.11D+00 1.03D+00 E= -1556.36988230370 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.36988230370 IErMin= 9 ErrMin= 6.63D-08 ErrMax= 6.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-12 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-04 0.998D-03-0.583D-04-0.520D-02-0.125D-01-0.154D-01 Coeff-Com: 0.461D-01 0.315D+00 0.671D+00 Coeff: -0.433D-04 0.998D-03-0.583D-04-0.520D-02-0.125D-01-0.154D-01 Coeff: 0.461D-01 0.315D+00 0.671D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=3.01D-07 DE=-1.04D-10 OVMax= 7.63D-07 Error on total polarization charges = 0.01658 SCF Done: E(RM062X) = -1556.36988230 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0036 KE= 1.550819896726D+03 PE=-8.243798455609D+03 EE= 2.844213780913D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.43 (included in total energy above) Leave Link 502 at Mon Mar 12 13:43:43 2018, MaxMem= 3087007744 cpu: 15139.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 13:43:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.53119953D+02 Leave Link 801 at Mon Mar 12 13:43:44 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 13:43:44 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 Mon Mar 12 13:43:44 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 13:43:44 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 13:43:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51430 LenP2D= 109453. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 290 Leave Link 701 at Mon Mar 12 13:44:10 2018, MaxMem= 3087007744 cpu: 306.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 13:44:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 13:49:39 2018, MaxMem= 3087007744 cpu: 3935.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.18446649D+00 6.61303770D-01-4.33665957D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002737088 -0.000233699 0.001840131 2 6 0.000523837 -0.000063960 0.000340460 3 6 0.000204106 0.000113162 0.000030408 4 6 0.000453729 -0.000226905 0.000373982 5 6 -0.000124817 0.000103118 -0.000185786 6 6 0.000086019 -0.000237508 0.000107901 7 6 -0.000191426 -0.000065603 -0.000137500 8 8 0.002578114 -0.000593366 0.002247771 9 14 -0.003028420 -0.000456224 -0.000726548 10 1 -0.000049942 -0.000020704 0.000168435 11 6 0.001821801 0.000687531 -0.000476805 12 6 -0.000001618 -0.000198503 0.000520162 13 6 -0.001023823 -0.000301929 -0.000858635 14 6 -0.001053083 -0.000168434 -0.000770385 15 6 -0.000824580 -0.000110981 -0.000592088 16 6 -0.000951478 0.000229313 -0.000394218 17 6 -0.000733165 0.000232689 -0.000236014 18 6 -0.000788922 0.000419846 -0.000114299 19 1 -0.000098077 -0.000021890 -0.000078939 20 1 -0.000064117 -0.000017588 -0.000047183 21 1 -0.000082262 0.000033338 -0.000023753 22 1 -0.000051549 0.000030276 0.000000014 23 1 -0.000053823 0.000058690 0.000018660 24 1 -0.000009064 -0.000007229 0.000078538 25 1 -0.000027784 -0.000016790 0.000053677 26 6 0.000963791 0.000195705 -0.000352066 27 6 -0.000034731 -0.000283188 -0.000350271 28 1 -0.000037797 -0.000009999 -0.000024774 29 1 0.000020196 0.000022070 0.000000320 30 1 0.000062291 -0.000027063 0.000050205 31 1 0.000071217 0.000010979 -0.000089077 32 1 0.000092526 0.000043274 0.000038794 33 1 -0.000028490 -0.000047578 -0.000092614 34 1 0.000116263 0.000037276 -0.000134988 35 1 0.000243380 0.000110702 -0.000054646 36 1 -0.000030293 0.000016116 -0.000030555 37 1 0.000002955 -0.000030996 0.000011009 38 1 -0.000055440 -0.000038956 -0.000001373 39 8 -0.000795366 0.000102964 -0.000253123 40 8 -0.000304669 0.000213097 -0.000021686 41 6 0.000184222 0.000103781 0.000078470 42 6 0.000154127 0.000314343 0.000047558 43 1 0.000049528 -0.000034470 0.000023255 44 1 0.000037970 0.000055315 0.000009467 45 1 0.000033180 0.000018124 0.000013466 46 1 0.000008398 0.000061853 -0.000005355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028420 RMS 0.000590151 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 13:49:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.076946 -0.137829 0.477560 2 6 1.959263 1.661689 0.573130 3 6 2.950741 2.472186 0.022746 4 6 0.863095 2.241206 1.204032 5 6 2.850757 3.851480 0.111871 6 6 0.761768 3.624073 1.287786 7 6 1.755576 4.427088 0.745967 8 8 0.933185 -0.822545 1.147088 9 14 -1.244772 -0.952768 -0.208356 10 1 -0.418725 0.220604 -0.540358 11 6 3.682430 -0.692197 1.118161 12 6 2.385773 -0.618390 -1.259432 13 6 -2.929275 -0.268231 -0.615865 14 6 -4.108056 -0.851600 -0.145852 15 6 -3.023442 0.900098 -1.372376 16 6 -5.343468 -0.295223 -0.439628 17 6 -4.256491 1.461214 -1.676137 18 6 -5.417324 0.859844 -1.209720 19 1 -4.049579 -1.742986 0.467586 20 1 -2.117393 1.384562 -1.723661 21 1 -6.250665 -0.754838 -0.067041 22 1 -4.314490 2.367258 -2.266525 23 1 -6.381870 1.295918 -1.438819 24 1 1.658103 -1.402156 -1.484673 25 1 2.217254 0.206030 -1.951034 26 6 4.103554 -1.760697 0.102618 27 6 3.824888 -1.161147 -1.279505 28 1 1.678125 5.504664 0.815420 29 1 3.805985 2.028723 -0.476932 30 1 0.099100 1.601501 1.629301 31 1 5.149082 -2.042478 0.223365 32 1 3.498451 -2.660833 0.242566 33 1 4.527343 -0.343012 -1.458873 34 1 4.400182 0.131023 1.130203 35 1 3.555714 -1.061129 2.134899 36 1 3.624424 4.478299 -0.312386 37 1 -0.092176 4.073443 1.778203 38 1 3.962428 -1.890077 -2.077691 39 8 -0.667136 -2.228204 -1.099808 40 8 -1.547697 -1.802602 1.180762 41 6 -0.847621 -3.443075 -0.374748 42 6 -0.914517 -3.073139 1.112596 43 1 -1.777798 -3.920235 -0.698743 44 1 -0.016325 -4.116166 -0.589636 45 1 -1.508368 -3.795910 1.674173 46 1 0.084635 -3.003882 1.544840 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.49838 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. Point Number 14 in FORWARD 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 13:49:39 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.084228 -0.138470 0.482504 2 6 0 1.962942 1.661223 0.575544 3 6 0 2.952191 2.472966 0.022977 4 6 0 0.866300 2.239590 1.206694 5 6 0 2.849857 3.852203 0.110558 6 6 0 0.762366 3.622409 1.288593 7 6 0 1.754238 4.426616 0.744979 8 8 0 0.946438 -0.825514 1.158631 9 14 0 -1.253738 -0.954136 -0.210505 10 1 0 -0.421606 0.218963 -0.524917 11 6 0 3.695026 -0.687503 1.114707 12 6 0 2.385713 -0.619803 -1.255847 13 6 0 -2.936350 -0.270285 -0.621728 14 6 0 -4.115307 -0.852739 -0.151196 15 6 0 -3.029137 0.899328 -1.376454 16 6 0 -5.350092 -0.293658 -0.442418 17 6 0 -4.261618 1.462819 -1.677809 18 6 0 -5.422814 0.862743 -1.210566 19 1 0 -4.057667 -1.744974 0.461131 20 1 0 -2.122730 1.383166 -1.727621 21 1 0 -6.257591 -0.752072 -0.069134 22 1 0 -4.318896 2.369891 -2.266659 23 1 0 -6.386872 1.301024 -1.437463 24 1 0 1.656707 -1.403162 -1.478136 25 1 0 2.214891 0.204578 -1.946957 26 6 0 4.110313 -1.759221 0.100206 27 6 0 3.824570 -1.163166 -1.281986 28 1 0 1.674924 5.504133 0.813277 29 1 0 3.807737 2.030457 -0.477021 30 1 0 0.104183 1.598850 1.633773 31 1 0 5.156299 -2.041409 0.216041 32 1 0 3.505352 -2.658541 0.245966 33 1 0 4.526326 -0.345661 -1.466920 34 1 0 4.412248 0.136272 1.119030 35 1 0 3.575324 -1.053027 2.133544 36 1 0 3.622042 4.479895 -0.315118 37 1 0 -0.091963 4.070838 1.779217 38 1 0 3.957876 -1.894115 -2.079064 39 8 0 -0.671296 -2.227585 -1.101093 40 8 0 -1.549288 -1.801424 1.180592 41 6 0 -0.846354 -3.442379 -0.374139 42 6 0 -0.913427 -3.071047 1.112931 43 1 0 -1.774723 -3.923701 -0.697065 44 1 0 -0.012397 -4.112199 -0.588826 45 1 0 -1.505674 -3.794466 1.675317 46 1 0 0.085607 -2.998685 1.544639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.806174 0.000000 3 C 2.790004 1.393869 0.000000 4 C 2.768207 1.391216 2.409687 0.000000 5 C 4.080441 2.408987 1.385798 2.781462 0.000000 6 C 4.067101 2.407503 2.778189 1.389135 2.407942 7 C 4.584517 2.778428 2.402733 2.405139 1.390259 8 O 1.491222 2.749025 4.024019 3.066529 5.157761 9 Si 3.505366 4.219599 5.430413 4.086919 6.327991 10 H 2.724309 2.996197 4.094291 2.956368 4.930185 11 C 1.815431 2.967714 3.425237 4.071613 4.725628 12 C 1.828781 2.955640 3.394335 4.068028 4.699078 13 C 5.142267 5.400671 6.528092 4.909455 7.142222 14 C 6.272638 6.617648 7.812821 6.018536 8.409429 15 C 5.538885 5.414022 6.341216 4.862446 6.744868 16 C 7.493242 7.637949 8.763487 6.912340 9.205058 17 C 6.892086 6.622848 7.480114 5.934583 7.712360 18 C 7.760451 7.640494 8.617143 6.876904 8.894904 19 H 6.348557 6.918309 8.192747 6.377936 8.897481 20 H 4.989842 4.698361 5.477871 4.275273 5.848219 21 H 8.382526 8.591668 9.758556 7.831194 10.206725 22 H 7.406063 6.931220 7.623762 6.242388 7.696715 23 H 8.804428 8.596589 9.524937 7.776952 9.706804 24 H 2.371989 3.701600 4.353848 4.593768 5.618400 25 H 2.457039 2.923749 3.093515 3.988169 4.235766 26 C 2.622596 4.066521 4.388465 5.266729 5.751255 27 C 2.681831 3.859178 3.960484 5.150111 5.295581 28 H 5.667090 3.861014 3.382892 3.386132 2.145497 29 H 2.931794 2.155805 1.085252 3.395686 2.140454 30 H 2.874766 2.139796 3.386723 1.083406 3.864778 31 H 3.623506 4.902678 5.027419 6.141045 6.329728 32 H 2.902809 4.598697 5.166050 5.646174 6.545058 33 H 3.131617 3.843199 3.555608 5.218000 4.787593 34 H 2.429058 2.935976 2.965340 4.123758 4.155265 35 H 2.405351 3.520553 4.156370 4.363392 5.355376 36 H 4.932582 3.389808 2.142608 3.863805 1.082344 37 H 4.912794 3.387877 3.860628 2.144649 3.389178 38 H 3.626910 4.864888 4.949886 6.118951 6.248385 39 O 3.803300 4.987299 6.040560 5.257921 7.129547 40 O 4.056498 4.969081 6.314570 4.708029 7.242992 41 C 4.498662 5.902609 7.041161 6.141416 8.191937 42 C 4.240682 5.563872 6.845954 5.601704 7.943453 43 H 5.532708 6.839668 7.986209 6.970327 9.083154 44 H 4.618886 6.212095 7.247584 6.658921 8.491957 45 H 5.260846 6.557846 7.866606 6.500439 8.938157 46 H 3.647389 5.116471 6.361739 5.306903 7.525445 6 7 8 9 10 6 C 0.000000 7 C 1.387831 0.000000 8 O 4.453627 5.329964 0.000000 9 Si 5.220799 6.238058 2.594581 0.000000 10 H 4.034111 4.904210 2.407656 1.472230 0.000000 11 C 5.215944 5.482478 2.752402 5.130063 4.522909 12 C 5.206322 5.465200 2.818427 3.801332 3.019740 13 C 5.699376 6.777195 4.307435 1.862240 2.563722 14 C 6.774337 7.945205 5.228541 2.863978 3.864148 15 C 5.375234 6.310540 5.020650 2.819008 2.826168 16 C 7.462849 8.611759 6.518628 4.155734 4.955760 17 C 6.221237 7.130534 6.356548 4.128195 4.197860 18 C 7.219280 8.248359 7.002191 4.656433 5.088875 19 H 7.261282 8.482177 5.135462 2.989738 4.248562 20 H 4.736616 5.514274 4.756942 2.918864 2.386563 21 H 8.382082 9.574496 7.308271 5.009925 5.933748 22 H 6.326756 7.083998 7.047479 4.967103 4.780065 23 H 7.995738 8.989441 8.064695 5.739359 6.130905 24 H 5.806117 6.240037 2.791182 3.206120 2.803445 25 H 4.925462 5.028352 3.509237 4.048367 2.995584 26 C 6.448485 6.650669 3.464416 5.433024 4.984204 27 C 6.235920 6.296072 3.788702 5.194322 4.529178 28 H 2.144661 1.082589 6.380784 7.164805 5.841166 29 H 3.863416 3.384039 4.361074 5.881952 4.601211 30 H 2.155724 3.392477 2.610114 3.429731 2.615432 31 H 7.248161 7.327287 4.482165 6.515572 6.063936 32 H 6.932631 7.315385 3.277344 5.075658 4.929025 33 H 6.124199 5.945720 4.465353 5.946257 5.068354 34 H 5.050103 5.060828 3.597004 5.921153 5.106422 35 H 5.521446 5.938935 2.813052 5.368816 4.965966 36 H 3.388940 2.148333 6.121941 7.301566 5.877979 37 H 1.082442 2.145853 5.043577 5.528027 4.500515 38 H 7.210023 7.265182 4.548992 5.615692 5.104932 39 O 6.479847 7.319125 3.112751 1.659535 2.525851 40 O 5.896895 7.063393 2.679837 1.655414 2.874437 41 C 7.433968 8.362809 3.522991 2.526675 3.688980 42 C 6.902282 7.966604 2.916094 2.519644 3.707911 43 H 8.205086 9.179371 4.521845 3.053929 4.361448 44 H 7.996819 8.821076 3.843861 3.414296 4.350920 45 H 7.765539 8.892623 3.885163 3.418665 4.703599 46 H 6.660514 7.652377 2.369114 3.009079 3.859221 11 12 13 14 15 11 C 0.000000 12 C 2.708950 0.000000 13 C 6.867636 5.371092 0.000000 14 C 7.913982 6.598316 1.396636 0.000000 15 C 7.344269 5.625203 1.395068 2.398074 0.000000 16 C 9.186616 7.785289 2.420506 1.386390 2.771727 17 C 8.702311 6.978709 2.423900 2.777366 1.388289 18 C 9.536518 7.948150 2.795172 2.403064 2.399697 19 H 7.851729 6.762482 2.145844 1.083675 3.380374 20 H 6.797998 4.955856 2.149157 3.384486 1.085814 21 H 10.022985 8.725393 3.401194 2.146217 3.854753 22 H 9.219774 7.410249 3.404079 3.860307 2.149069 23 H 10.588318 8.982250 3.878213 3.384256 3.382228 24 H 3.374870 1.092938 4.807600 5.948098 5.221966 25 H 3.515736 1.089228 5.340132 6.664390 5.320525 26 C 1.533055 2.472124 7.238341 8.279236 7.760165 27 C 2.446870 1.538258 6.851512 8.026001 7.157941 28 H 6.519819 6.503006 7.527748 8.652561 6.937387 29 H 3.151763 3.106863 7.127205 8.437630 6.987938 30 H 4.288472 4.298570 4.222060 5.196200 4.400964 31 H 2.185401 3.444352 8.326446 9.354703 8.842247 32 H 2.162331 2.768661 6.924751 7.841753 7.615131 33 H 2.733626 2.168394 7.510764 8.755917 7.657885 34 H 1.092259 3.212247 7.562897 8.678180 7.885677 35 H 1.089020 3.618124 7.113797 8.025332 7.729856 36 H 5.362064 5.331079 8.103747 9.398427 7.627914 37 H 6.117571 6.111678 5.718428 6.644953 5.351983 38 H 3.424204 2.184777 7.231252 8.365250 7.557469 39 O 5.132874 3.457487 3.031713 3.828017 3.925917 40 O 5.361715 4.776682 2.741658 3.042715 4.002811 41 C 5.516351 4.380708 3.806779 4.176361 4.961814 42 C 5.188364 4.743841 3.865945 4.095234 5.141706 43 H 6.608604 5.342023 3.834385 3.899630 5.029587 44 H 5.326870 4.288668 4.828135 5.258276 5.902244 45 H 6.083977 5.814903 4.443322 4.335907 5.802237 46 H 4.307471 4.335007 4.611891 5.012845 5.781775 16 17 18 19 20 16 C 0.000000 17 C 2.407525 0.000000 18 C 1.390181 1.388086 0.000000 19 H 2.143148 3.860907 3.385024 0.000000 20 H 3.857376 2.140951 3.380643 4.280172 0.000000 21 H 1.083069 3.387843 2.146472 2.471174 4.940333 22 H 3.389057 1.082960 2.146034 4.943803 2.467252 23 H 2.146635 2.144912 1.083042 4.278781 4.274793 24 H 7.169305 6.578776 7.438114 6.044142 4.702128 25 H 7.729221 6.603089 7.701299 6.996044 4.500237 26 C 9.588617 9.145060 9.973632 8.175963 7.215703 27 C 9.253937 8.511106 9.466970 8.093616 6.484811 28 H 9.194672 7.601333 8.718734 9.248576 6.153105 29 H 9.448203 8.177933 9.332991 8.774884 6.095360 30 H 6.135248 5.481359 6.259378 5.466008 4.037899 31 H 10.671103 10.225627 11.062863 9.221990 8.275856 32 H 9.191595 9.000686 9.707372 7.621033 7.204564 33 H 9.929549 8.974578 10.025535 8.908445 6.875082 34 H 9.895768 9.209668 10.133273 8.701228 7.236304 35 H 9.320690 9.070477 9.788755 7.844635 7.301468 36 H 10.163769 8.550542 9.782384 9.916122 6.677372 37 H 7.185569 6.011557 6.902800 7.161552 4.862664 38 H 9.585319 8.887637 9.815900 8.409741 6.916491 39 O 5.105395 5.180936 5.669130 3.760447 3.941664 40 O 4.399276 5.116881 5.274431 2.610129 4.350649 41 C 5.495704 6.117561 6.338586 3.727115 5.171743 42 C 5.460494 6.289242 6.419339 3.474126 5.419516 43 H 5.101502 6.013411 6.040058 3.361562 5.417194 44 H 6.564578 7.093842 7.376261 4.803162 5.995781 45 H 5.614268 6.817458 6.735125 3.491036 6.226445 46 H 6.388457 7.013384 7.269421 4.462342 5.897885 21 22 23 24 25 21 H 0.000000 22 H 4.281857 0.000000 23 H 2.470676 2.471147 0.000000 24 H 8.065067 7.110944 8.486073 0.000000 25 H 8.730656 6.890658 8.686318 1.765274 0.000000 26 C 10.418083 9.680040 11.041759 2.939069 3.411746 27 C 10.163168 8.931300 10.505711 2.189910 2.214493 28 H 10.141180 7.432049 9.366136 7.277475 5.999645 29 H 10.450821 8.328276 10.265699 4.173596 2.834026 30 H 6.992774 5.947394 7.187140 4.594169 4.384144 31 H 11.490021 10.742564 12.130570 3.940145 4.286595 32 H 9.952334 9.634171 10.787409 2.822409 3.830359 33 H 10.881720 9.287182 11.036772 3.058293 2.424032 34 H 10.772481 9.627295 11.158553 4.087558 3.772707 35 H 10.081100 9.664204 10.841540 4.104622 4.481388 36 H 11.182179 8.445065 10.561403 6.310746 4.787620 37 H 8.043122 6.093381 7.592416 6.605518 5.844135 38 H 10.473769 9.312458 10.845938 2.428483 2.731293 39 O 5.869307 5.983336 6.725477 2.498285 3.867943 40 O 4.983079 6.078991 6.315190 4.183999 5.289107 41 C 6.050807 7.030125 7.370744 3.412115 5.014506 42 C 5.944326 7.254147 7.455074 4.012612 5.466170 43 H 5.527173 6.967477 7.008414 4.328729 5.875538 44 H 7.110765 7.961064 8.405778 3.303885 5.043798 45 H 5.905928 7.839176 7.712297 5.065891 6.554070 46 H 6.920093 7.921315 8.323066 3.761811 5.194804 26 27 28 29 30 26 C 0.000000 27 C 1.532117 0.000000 28 H 7.693888 7.311908 0.000000 29 H 3.845309 3.293551 4.275534 0.000000 30 H 5.447711 5.474639 4.288552 4.284630 0.000000 31 H 1.089556 2.188354 8.331378 4.345002 6.386339 32 H 1.093618 2.161639 8.384602 4.754035 5.623107 33 H 2.151070 1.093150 6.895642 2.672490 5.740276 34 H 2.173030 2.792629 6.033272 2.549657 4.578594 35 H 2.217969 3.426383 6.953486 4.046843 4.396708 36 H 6.271959 5.728873 2.472571 2.461796 4.947113 37 H 7.380230 7.218379 2.471693 4.945850 2.484019 38 H 2.188755 1.089674 8.265082 4.241621 6.390377 39 O 4.952401 4.623691 8.303555 6.211451 4.766809 40 O 5.761953 5.945587 7.993849 6.791811 3.808044 41 C 5.256099 5.276033 9.370532 7.184920 5.509012 42 C 5.290035 5.641299 8.962314 7.130405 4.807780 43 H 6.320939 6.270149 10.152106 8.164819 6.281852 44 H 4.796666 4.888719 9.863406 7.234510 6.129406 45 H 6.177581 6.639343 9.865255 8.172798 5.628607 46 H 4.452069 5.033764 8.680941 6.575228 4.598436 31 32 33 34 35 31 H 0.000000 32 H 1.762774 0.000000 33 H 2.470786 3.053814 0.000000 34 H 2.472102 3.065237 2.632946 0.000000 35 H 2.674546 2.479016 3.790529 1.773164 0.000000 36 H 6.720377 7.161403 5.042852 4.642011 6.050731 37 H 8.206542 7.783063 7.167389 6.017024 6.310985 38 H 2.593342 2.488953 1.759423 3.815328 4.312753 39 O 5.977488 4.409612 5.539923 6.029857 5.465917 40 O 6.778852 5.211291 6.785400 6.268840 5.265915 41 C 6.192162 4.465006 6.296787 6.533696 5.616824 42 C 6.221426 4.521880 6.608652 6.216892 5.026225 43 H 7.239879 5.510819 7.286856 7.619723 6.698964 44 H 5.625957 3.896736 5.963042 6.367398 5.444407 45 H 7.041632 5.333268 7.625807 7.126145 5.791545 46 H 5.328552 3.673813 5.985651 5.359936 4.038628 36 37 38 39 40 36 H 0.000000 37 H 4.283387 0.000000 38 H 6.622106 8.177297 0.000000 39 O 8.002549 6.949960 4.743085 0.000000 40 O 8.272531 6.079935 6.400218 2.481646 0.000000 41 C 9.095739 7.852036 5.327712 1.426475 2.367285 42 C 8.923370 7.219783 5.941683 2.381588 1.421563 43 H 9.994568 8.536762 6.236331 2.063396 2.842618 44 H 9.333174 8.519158 4.785788 2.061149 3.291285 45 H 9.935811 7.992020 6.896165 3.295415 2.053989 46 H 8.479046 7.075642 5.417173 2.857866 2.058845 41 42 43 44 45 41 C 0.000000 42 C 1.534198 0.000000 43 H 1.094450 2.178287 0.000000 44 H 1.090979 2.189025 1.775680 0.000000 45 H 2.181500 1.091041 2.391085 2.730783 0.000000 46 H 2.178790 1.090723 3.056423 2.408567 1.783961 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): 0.3055689 0.1608734 0.1186639 Leave Link 202 at Mon Mar 12 13:49:40 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 2290.8922222972 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034988508 Hartrees. Nuclear repulsion after empirical dispersion term = 2290.8887234464 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3753 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.71D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 290 GePol: Fraction of low-weight points (<1% of avg) = 7.73% GePol: Cavity surface area = 407.298 Ang**2 GePol: Cavity volume = 516.170 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086555263 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2290.8800679201 Hartrees. Leave Link 301 at Mon Mar 12 13:49:41 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= 51415 LenP2D= 109411. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.13D-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 13:49:44 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 13:49:44 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000045 0.000092 -0.000058 Rot= 1.000000 0.000002 -0.000032 -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= -1555.75477184024 Leave Link 401 at Mon Mar 12 13:49:54 2018, MaxMem= 3087007744 cpu: 115.1 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3082. Iteration 1 A*A^-1 deviation from orthogonality is 1.04D-14 for 2878 2642. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3082. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-09 for 2980 2920. Iteration 2 A*A^-1 deviation from unit magnitude is 1.20D-14 for 70. Iteration 2 A*A^-1 deviation from orthogonality is 1.11D-14 for 2097 1524. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 2028. Iteration 2 A^-1*A deviation from orthogonality is 7.20D-16 for 1837 1168. E= -1556.37019718722 DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37019718722 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=1.38D-03 OVMax= 2.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -1556.37033249397 Delta-E= -0.000135306747 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37033249397 IErMin= 2 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-01 0.107D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=3.56D-04 DE=-1.35D-04 OVMax= 6.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.27D-06 CP: 1.00D+00 1.07D+00 E= -1556.37033740883 Delta-E= -0.000004914866 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37033740883 IErMin= 3 ErrMin= 3.89D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-06 BMatP= 4.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-01 0.562D+00 0.503D+00 Coeff: -0.654D-01 0.562D+00 0.503D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=3.68D-04 DE=-4.91D-06 OVMax= 3.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 1.13D+00 8.05D-01 E= -1556.37034062310 Delta-E= -0.000003214267 Rises=F Damp=F DIIS: error= 8.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37034062310 IErMin= 4 ErrMin= 8.40D-06 ErrMax= 8.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 4.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-02-0.174D-01 0.153D+00 0.872D+00 Coeff: -0.728D-02-0.174D-01 0.153D+00 0.872D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=9.01D-07 MaxDP=6.98D-05 DE=-3.21D-06 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.02D-07 CP: 1.00D+00 1.13D+00 9.11D-01 9.81D-01 E= -1556.37034081826 Delta-E= -0.000000195163 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37034081826 IErMin= 5 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.459D-01 0.331D-01 0.379D+00 0.633D+00 Coeff: 0.110D-02-0.459D-01 0.331D-01 0.379D+00 0.633D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=2.88D-05 DE=-1.95D-07 OVMax= 3.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.13D+00 9.33D-01 1.05D+00 8.38D-01 E= -1556.37034084263 Delta-E= -0.000000024366 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37034084263 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.185D-01-0.429D-02 0.528D-01 0.284D+00 0.684D+00 Coeff: 0.133D-02-0.185D-01-0.429D-02 0.528D-01 0.284D+00 0.684D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=7.50D-06 DE=-2.44D-08 OVMax= 1.55D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.82D-08 CP: 1.00D+00 1.13D+00 9.40D-01 1.07D+00 9.12D-01 CP: 9.74D-01 E= -1556.37034084598 Delta-E= -0.000000003357 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37034084598 IErMin= 7 ErrMin= 5.01D-07 ErrMax= 5.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.139D-02-0.505D-02-0.255D-01 0.325D-01 0.244D+00 Coeff-Com: 0.755D+00 Coeff: 0.357D-03-0.139D-02-0.505D-02-0.255D-01 0.325D-01 0.244D+00 Coeff: 0.755D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=3.05D-06 DE=-3.36D-09 OVMax= 4.95D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.13D+00 9.41D-01 1.07D+00 9.43D-01 CP: 1.04D+00 1.02D+00 E= -1556.37034084624 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37034084624 IErMin= 8 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04 0.172D-02-0.139D-02-0.165D-01-0.196D-01 0.176D-01 Coeff-Com: 0.272D+00 0.746D+00 Coeff: -0.116D-04 0.172D-02-0.139D-02-0.165D-01-0.196D-01 0.176D-01 Coeff: 0.272D+00 0.746D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=6.48D-07 DE=-2.59D-10 OVMax= 1.92D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.54D-09 CP: 1.00D+00 1.13D+00 9.41D-01 1.07D+00 9.48D-01 CP: 1.06D+00 1.11D+00 1.04D+00 E= -1556.37034084640 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37034084640 IErMin= 9 ErrMin= 6.26D-08 ErrMax= 6.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-04 0.972D-03-0.134D-03-0.518D-02-0.124D-01-0.157D-01 Coeff-Com: 0.433D-01 0.320D+00 0.669D+00 Coeff: -0.421D-04 0.972D-03-0.134D-03-0.518D-02-0.124D-01-0.157D-01 Coeff: 0.433D-01 0.320D+00 0.669D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=2.75D-07 DE=-1.52D-10 OVMax= 7.23D-07 Error on total polarization charges = 0.01658 SCF Done: E(RM062X) = -1556.37034085 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0036 KE= 1.550820822027D+03 PE=-8.240774740944D+03 EE= 2.842703510151D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.43 (included in total energy above) Leave Link 502 at Mon Mar 12 14:11:08 2018, MaxMem= 3087007744 cpu: 15214.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 14:11:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.53914729D+02 Leave Link 801 at Mon Mar 12 14:11:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 14:11:09 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 14:11:09 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 14:11:09 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 14:11:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51415 LenP2D= 109411. LDataN: DoStor=T MaxTD1= 7 Len= 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 14:11:35 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 14:11:35 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 14:17:04 2018, MaxMem= 3087007744 cpu: 3942.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.13385261D+00 6.57743309D-01-4.55093597D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002732462 -0.000231274 0.001832804 2 6 0.000538803 -0.000066285 0.000354568 3 6 0.000209782 0.000111806 0.000035888 4 6 0.000469664 -0.000234115 0.000396338 5 6 -0.000132860 0.000099961 -0.000196475 6 6 0.000092878 -0.000246837 0.000120765 7 6 -0.000200867 -0.000072405 -0.000145921 8 8 0.002488904 -0.000560656 0.002174058 9 14 -0.002889788 -0.000428018 -0.000652108 10 1 -0.000047634 -0.000004653 0.000148160 11 6 0.001815359 0.000689760 -0.000484864 12 6 -0.000010147 -0.000218558 0.000529984 13 6 -0.001006305 -0.000288799 -0.000832656 14 6 -0.001050774 -0.000159219 -0.000770686 15 6 -0.000829434 -0.000105523 -0.000586921 16 6 -0.000953841 0.000224114 -0.000410404 17 6 -0.000742413 0.000228761 -0.000244466 18 6 -0.000798061 0.000415371 -0.000127320 19 1 -0.000097700 -0.000020993 -0.000078968 20 1 -0.000064334 -0.000016767 -0.000046314 21 1 -0.000082077 0.000031539 -0.000025902 22 1 -0.000051931 0.000029369 -0.000001398 23 1 -0.000054776 0.000057544 0.000016878 24 1 -0.000008897 -0.000009000 0.000080834 25 1 -0.000030021 -0.000020041 0.000053866 26 6 0.000987458 0.000208827 -0.000359586 27 6 -0.000045163 -0.000294699 -0.000354758 28 1 -0.000039459 -0.000011180 -0.000026600 29 1 0.000020810 0.000023129 0.000000443 30 1 0.000064433 -0.000027967 0.000052455 31 1 0.000073127 0.000015669 -0.000089926 32 1 0.000098535 0.000043403 0.000038684 33 1 -0.000033152 -0.000051679 -0.000095197 34 1 0.000110081 0.000036195 -0.000134532 35 1 0.000243142 0.000112131 -0.000060343 36 1 -0.000032147 0.000015621 -0.000032349 37 1 0.000003670 -0.000031895 0.000012429 38 1 -0.000057632 -0.000039808 0.000001442 39 8 -0.000813636 0.000094548 -0.000247158 40 8 -0.000346357 0.000185747 -0.000017469 41 6 0.000184959 0.000101465 0.000081414 42 6 0.000154965 0.000313213 0.000050335 43 1 0.000051163 -0.000034244 0.000023863 44 1 0.000037221 0.000056601 0.000009728 45 1 0.000035159 0.000017947 0.000013755 46 1 0.000006834 0.000061895 -0.000006372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889788 RMS 0.000579812 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 14:17:04 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 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 2.084228 -0.138470 0.482504 2 6 1.962942 1.661223 0.575544 3 6 2.952191 2.472966 0.022977 4 6 0.866300 2.239590 1.206694 5 6 2.849857 3.852203 0.110558 6 6 0.762366 3.622409 1.288593 7 6 1.754238 4.426616 0.744979 8 8 0.946438 -0.825514 1.158631 9 14 -1.253738 -0.954136 -0.210505 10 1 -0.421606 0.218963 -0.524917 11 6 3.695026 -0.687503 1.114707 12 6 2.385713 -0.619803 -1.255847 13 6 -2.936350 -0.270285 -0.621728 14 6 -4.115307 -0.852739 -0.151196 15 6 -3.029137 0.899328 -1.376454 16 6 -5.350092 -0.293658 -0.442418 17 6 -4.261618 1.462819 -1.677809 18 6 -5.422814 0.862743 -1.210566 19 1 -4.057667 -1.744974 0.461131 20 1 -2.122730 1.383166 -1.727621 21 1 -6.257591 -0.752072 -0.069134 22 1 -4.318896 2.369891 -2.266659 23 1 -6.386872 1.301024 -1.437463 24 1 1.656707 -1.403162 -1.478136 25 1 2.214891 0.204578 -1.946957 26 6 4.110313 -1.759221 0.100206 27 6 3.824570 -1.163166 -1.281986 28 1 1.674924 5.504133 0.813277 29 1 3.807737 2.030457 -0.477021 30 1 0.104183 1.598850 1.633773 31 1 5.156299 -2.041409 0.216041 32 1 3.505352 -2.658541 0.245966 33 1 4.526326 -0.345661 -1.466920 34 1 4.412248 0.136272 1.119030 35 1 3.575324 -1.053027 2.133544 36 1 3.622042 4.479895 -0.315118 37 1 -0.091963 4.070838 1.779217 38 1 3.957876 -1.894115 -2.079064 39 8 -0.671296 -2.227585 -1.101093 40 8 -1.549288 -1.801424 1.180592 41 6 -0.846354 -3.442379 -0.374139 42 6 -0.913427 -3.071047 1.112931 43 1 -1.774723 -3.923701 -0.697065 44 1 -0.012397 -4.112199 -0.588826 45 1 -1.505674 -3.794466 1.675317 46 1 0.085607 -2.998685 1.544639 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.76751 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. Point Number 15 in FORWARD 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 14:17:05 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 2.091579 -0.139117 0.487485 2 6 0 1.966778 1.660722 0.578105 3 6 0 2.953707 2.473742 0.023246 4 6 0 0.869673 2.237891 1.209559 5 6 0 2.848879 3.852914 0.109149 6 6 0 0.763020 3.620648 1.289508 7 6 0 1.752812 4.426086 0.743914 8 8 0 0.959407 -0.828334 1.169898 9 14 0 -1.262376 -0.955385 -0.212456 10 1 0 -0.424682 0.217389 -0.510352 11 6 0 3.707725 -0.682758 1.111139 12 6 0 2.385586 -0.621384 -1.252132 13 6 0 -2.943413 -0.272259 -0.627492 14 6 0 -4.122641 -0.853834 -0.156624 15 6 0 -3.034953 0.898577 -1.380539 16 6 0 -5.356821 -0.292113 -0.445370 17 6 0 -4.266877 1.464407 -1.679564 18 6 0 -5.428454 0.865645 -1.211527 19 1 0 -4.065905 -1.746936 0.454567 20 1 0 -2.128218 1.381834 -1.731605 21 1 0 -6.264605 -0.749411 -0.071456 22 1 0 -4.323400 2.372487 -2.266906 23 1 0 -6.392020 1.306113 -1.436237 24 1 0 1.655237 -1.404376 -1.471271 25 1 0 2.212302 0.202870 -1.942808 26 6 0 4.117347 -1.757622 0.097714 27 6 0 3.824166 -1.165304 -1.284536 28 1 0 1.671517 5.503540 0.810936 29 1 0 3.809574 2.032252 -0.477095 30 1 0 0.109501 1.596101 1.638530 31 1 0 5.163865 -2.039892 0.208533 32 1 0 3.512852 -2.656273 0.249472 33 1 0 4.525122 -0.348463 -1.475383 34 1 0 4.424132 0.141742 1.107658 35 1 0 3.595314 -1.044850 2.132051 36 1 0 3.619479 4.481508 -0.318079 37 1 0 -0.091693 4.068095 1.780375 38 1 0 3.953063 -1.898422 -2.080367 39 8 0 -0.675602 -2.226974 -1.102354 40 8 0 -1.551117 -1.800372 1.180437 41 6 0 -0.845060 -3.441665 -0.373495 42 6 0 -0.912338 -3.068936 1.113293 43 1 0 -1.771552 -3.927258 -0.695319 44 1 0 -0.008382 -4.108119 -0.587987 45 1 0 -1.502792 -3.793119 1.676533 46 1 0 0.086589 -2.993311 1.544411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.806434 0.000000 3 C 2.790307 1.393880 0.000000 4 C 2.768503 1.391221 2.409598 0.000000 5 C 4.080802 2.409093 1.385815 2.781449 0.000000 6 C 4.067449 2.407580 2.778115 1.389167 2.407904 7 C 4.584931 2.778581 2.402739 2.405194 1.390258 8 O 1.490813 2.749621 4.024395 3.067794 5.158428 9 Si 3.522106 4.230419 5.439654 4.094481 6.334477 10 H 2.730265 2.997838 4.097484 2.952266 4.931230 11 C 1.815603 2.967645 3.422798 4.073624 4.723761 12 C 1.829014 2.955195 3.395462 4.066124 4.699689 13 C 5.158687 5.412934 6.537584 4.920897 7.149150 14 C 6.288261 6.629015 7.821753 6.028965 8.415831 15 C 5.554067 5.425354 6.349473 4.873240 6.750315 16 C 7.508148 7.648279 8.771228 6.921628 9.209900 17 C 6.906328 6.632803 7.486999 5.943859 7.716117 18 C 7.774772 7.650124 8.623878 6.885573 8.898439 19 H 6.364022 6.929694 8.202141 6.388175 8.904599 20 H 5.004432 4.709728 5.486140 4.286097 5.853726 21 H 8.397064 8.601531 9.766011 7.839827 10.211249 22 H 7.419352 6.940248 7.629635 6.250754 7.699279 23 H 8.818212 8.605396 9.530796 7.784641 9.709204 24 H 2.372341 3.700247 4.354240 4.590214 5.617972 25 H 2.457205 2.922434 3.093851 3.985144 4.235396 26 C 2.622063 4.067038 4.389083 5.267609 5.752152 27 C 2.682345 3.860795 3.963666 5.150851 5.298684 28 H 5.667508 3.861171 3.382919 3.386195 2.145519 29 H 2.932024 2.155778 1.085247 3.395600 2.140426 30 H 2.874808 2.139662 3.386577 1.083407 3.864764 31 H 3.623493 4.904334 5.029118 6.143416 6.331998 32 H 2.900473 4.597258 5.165354 5.644555 6.544468 33 H 3.133497 3.846915 3.560909 5.221153 4.792921 34 H 2.429876 2.937058 2.962486 4.127759 4.153461 35 H 2.405445 3.519515 4.152012 4.365374 5.351390 36 H 4.932908 3.389897 2.142633 3.863797 1.082348 37 H 4.913133 3.387950 3.860561 2.144693 3.389140 38 H 3.626864 4.866242 4.953759 6.118823 6.252285 39 O 3.813664 4.992024 6.044469 5.260022 7.131252 40 O 4.063150 4.971676 6.316691 4.708358 7.243429 41 C 4.502440 5.903078 7.041313 6.140336 8.190789 42 C 4.242522 5.562859 6.845129 5.598860 7.941477 43 H 5.538305 6.842678 7.988568 6.972352 9.084417 44 H 4.617300 6.208104 7.243513 6.653870 8.486930 45 H 5.261661 6.556588 7.865577 6.497672 8.936194 46 H 3.644654 5.111641 6.357907 5.300077 7.520706 6 7 8 9 10 6 C 0.000000 7 C 1.387836 0.000000 8 O 4.454921 5.331030 0.000000 9 Si 5.224769 6.242294 2.619803 0.000000 10 H 4.028933 4.901815 2.415052 1.471690 0.000000 11 C 5.217510 5.482410 2.752798 5.150547 4.529490 12 C 5.204565 5.464573 2.818341 3.807901 3.025126 13 C 5.706773 6.783047 4.332647 1.861397 2.568556 14 C 6.781000 7.950438 5.252382 2.862611 3.866205 15 C 5.381767 6.315007 5.043993 2.818443 2.834565 16 C 7.468062 8.615258 6.541511 4.154354 4.958811 17 C 6.226125 7.133123 6.378883 4.127327 4.205303 18 C 7.223542 8.250519 7.024636 4.655158 5.094076 19 H 7.268191 8.488073 5.158419 2.988519 4.248311 20 H 4.743276 5.518882 4.778806 2.918919 2.397796 21 H 8.386724 9.577555 7.330316 5.008453 5.935657 22 H 6.330691 7.085383 7.068587 4.966423 4.788521 23 H 7.998835 8.990305 8.086488 5.738054 6.136099 24 H 5.802484 6.237856 2.791376 3.209155 2.807054 25 H 4.922346 5.026446 3.510280 4.050810 3.000971 26 C 6.449626 6.651830 3.462042 5.448046 4.990034 27 C 6.237119 6.298313 3.787431 5.202531 4.534744 28 H 2.144686 1.082593 6.381895 7.167480 5.838085 29 H 3.863337 3.384017 4.361077 5.892426 4.606925 30 H 2.155851 3.392583 2.611483 3.437773 2.608427 31 H 7.251046 7.330129 4.479906 6.530694 6.069923 32 H 6.931305 7.314507 3.272403 5.090109 4.933502 33 H 6.127958 5.950403 4.465658 5.954701 5.074646 34 H 5.053672 5.062001 3.598505 5.939930 5.112208 35 H 5.522557 5.937412 2.814360 5.394615 4.973520 36 H 3.388919 2.148336 6.122457 7.307768 5.880044 37 H 1.082448 2.145835 5.045049 5.529669 4.492911 38 H 7.210587 7.267536 4.546568 5.619539 5.109428 39 O 6.479608 7.319092 3.129310 1.659265 2.527516 40 O 5.895302 7.062243 2.692155 1.654547 2.863386 41 C 7.431539 8.360565 3.530957 2.526198 3.685665 42 C 6.898435 7.963342 2.920090 2.519372 3.697832 43 H 8.205759 9.179917 4.532163 3.053595 4.361923 44 H 7.990863 8.815238 3.844966 3.413687 4.346188 45 H 7.761935 8.889548 3.887037 3.417428 4.693502 46 H 6.653344 7.646211 2.364148 3.009889 3.846042 11 12 13 14 15 11 C 0.000000 12 C 2.708665 0.000000 13 C 6.886870 5.376829 0.000000 14 C 7.934174 6.603876 1.396612 0.000000 15 C 7.360216 5.631075 1.395105 2.398328 0.000000 16 C 9.205504 7.791287 2.420351 1.386400 2.771886 17 C 8.717374 6.984876 2.423721 2.777480 1.388243 18 C 9.553119 7.954377 2.794879 2.403035 2.399687 19 H 7.873556 6.767675 2.146046 1.083700 3.380713 20 H 6.811898 4.961572 2.149333 3.384745 1.085796 21 H 10.042427 8.731334 3.401054 2.146199 3.854895 22 H 9.232804 7.416436 3.403928 3.860407 2.148989 23 H 10.604225 8.988632 3.877915 3.384208 3.382173 24 H 3.376726 1.092935 4.810534 5.951073 5.225869 25 H 3.513861 1.089246 5.342022 6.666226 5.322953 26 C 1.533021 2.472269 7.251659 8.293305 7.771487 27 C 2.446562 1.538314 6.857795 8.032492 7.163541 28 H 6.519704 6.502372 7.531700 8.655902 6.939676 29 H 3.147084 3.109697 7.136961 8.447024 6.996354 30 H 4.291684 4.295781 4.236261 5.209202 4.414624 31 H 2.185602 3.444494 8.339749 9.369058 8.853268 32 H 2.162222 2.768811 6.938008 7.855855 7.626772 33 H 2.733127 2.168396 7.516896 8.762323 7.662821 34 H 1.092269 3.210396 7.580426 8.696948 7.899485 35 H 1.089040 3.618765 7.139112 8.052412 7.750847 36 H 5.359113 5.332397 8.109598 9.403848 7.632017 37 H 6.119972 6.109356 5.724404 6.650255 5.357239 38 H 3.423995 2.184899 7.233024 8.367134 7.559452 39 O 5.147593 3.459946 3.031397 3.829098 3.925938 40 O 5.376735 4.775462 2.746311 3.049000 4.005583 41 C 5.526622 4.377563 3.809559 4.181679 4.964622 42 C 5.199888 4.739414 3.870012 4.101878 5.144497 43 H 6.619104 5.340471 3.838864 3.906884 5.035314 44 H 5.331939 4.281295 4.830092 5.263418 5.903836 45 H 6.094548 5.810032 4.447513 4.343209 5.805620 46 H 4.317291 4.328057 4.615431 5.018814 5.783265 16 17 18 19 20 16 C 0.000000 17 C 2.407608 0.000000 18 C 1.390154 1.388105 0.000000 19 H 2.143097 3.861041 3.384965 0.000000 20 H 3.857509 2.140886 3.380605 4.280559 0.000000 21 H 1.083054 3.387908 2.146466 2.471040 4.940445 22 H 3.389107 1.082947 2.146053 4.943922 2.467137 23 H 2.146574 2.144877 1.083036 4.278675 4.274692 24 H 7.173462 6.583673 7.443060 6.046294 4.705876 25 H 7.731684 6.606098 7.704232 6.997502 4.502740 26 C 9.602214 9.156167 9.985887 8.191036 7.225626 27 C 9.260517 8.516830 9.473175 8.100370 6.489888 28 H 9.195946 7.601428 8.718372 9.252805 6.155563 29 H 9.456557 8.185196 9.340317 8.784840 6.103622 30 H 6.147249 5.493613 6.270992 5.478292 4.051062 31 H 10.684903 10.236402 11.075014 9.237695 8.285337 32 H 9.205605 9.012512 9.720359 7.635870 7.214752 33 H 9.935637 8.979278 10.030819 8.915501 6.879426 34 H 9.912979 9.222347 10.147714 8.722061 7.247933 35 H 9.346145 9.090590 9.811110 7.874080 7.319524 36 H 10.167478 8.552845 9.784570 9.922481 6.681471 37 H 7.189362 6.015192 6.905663 7.167058 4.868002 38 H 9.587876 8.890257 9.818747 8.411461 6.918359 39 O 5.107751 5.182347 5.671491 3.761461 3.940754 40 O 4.404711 5.119936 5.278530 2.617996 4.351950 41 C 5.502802 6.122434 6.345291 3.732511 5.172727 42 C 5.467504 6.293185 6.425030 3.482325 5.420439 43 H 5.111840 6.022080 6.050729 3.367506 5.421029 44 H 6.571761 7.097843 7.382703 4.808908 5.995094 45 H 5.622549 6.822400 6.742091 3.499944 6.227897 46 H 6.394249 7.015550 7.273406 4.470394 5.897419 21 22 23 24 25 21 H 0.000000 22 H 4.281883 0.000000 23 H 2.470636 2.471104 0.000000 24 H 8.069223 7.116307 8.491545 0.000000 25 H 8.733083 6.894031 8.689541 1.765193 0.000000 26 C 10.432163 9.689965 11.053790 2.940830 3.411225 27 C 10.169947 8.936657 10.511963 2.190040 2.214346 28 H 10.141993 7.430722 9.364230 7.275165 5.997720 29 H 10.459028 8.334533 10.272281 4.176118 2.836588 30 H 7.003906 5.958676 7.197782 4.589447 4.380507 31 H 11.504506 10.751980 12.142467 3.941585 4.286021 32 H 9.966834 9.645073 10.800399 2.824701 3.830434 33 H 10.888065 9.291200 11.041881 3.057974 2.423137 34 H 10.790438 9.637594 11.172122 4.087559 3.768458 35 H 10.107458 9.681685 10.863081 4.108173 4.480402 36 H 11.185636 8.446018 10.562364 6.311238 4.788176 37 H 8.046271 6.096139 7.594028 6.600978 5.840416 38 H 10.476482 9.315326 10.849179 2.427979 2.732142 39 O 5.872214 5.984785 6.728419 2.499116 3.866587 40 O 4.988860 6.081322 6.319144 4.179603 5.284975 41 C 6.058955 7.034787 7.378319 3.406927 5.009276 42 C 5.952360 7.257422 7.461104 4.005394 5.459656 43 H 5.538542 6.976288 7.020389 4.325496 5.872416 44 H 7.119554 7.964697 8.413339 3.295155 5.035038 45 H 5.915614 7.843548 7.719848 5.058450 6.547480 46 H 6.927033 7.922495 8.327166 3.752294 5.186032 26 27 28 29 30 26 C 0.000000 27 C 1.532126 0.000000 28 H 7.695144 7.314258 0.000000 29 H 3.845553 3.297960 4.275528 0.000000 30 H 5.448339 5.474340 4.288692 4.284464 0.000000 31 H 1.089568 2.188368 8.334431 4.345866 6.388422 32 H 1.093626 2.161732 8.383811 4.753757 5.620940 33 H 2.150963 1.093156 6.900453 2.678879 5.742428 34 H 2.172945 2.791222 6.034385 2.542273 4.583996 35 H 2.217902 3.426360 6.951815 4.040062 4.401031 36 H 6.272758 5.732575 2.472606 2.461762 4.947104 37 H 7.381487 7.219148 2.471684 4.945777 2.484221 38 H 2.188801 1.089691 8.267655 4.247502 6.388651 39 O 4.963146 4.626905 8.302439 6.216813 4.769144 40 O 5.771100 5.947526 7.991810 6.795103 3.808350 41 C 5.261513 5.273849 9.367642 7.186106 5.508042 42 C 5.296100 5.639846 8.958519 7.130772 4.804435 43 H 6.325768 6.267984 10.152018 8.167763 6.284322 44 H 4.797568 4.881983 9.857131 7.231407 6.124492 45 H 6.182385 6.637004 9.861712 8.172778 5.625356 46 H 4.457226 5.031305 8.674471 6.572928 4.590434 31 32 33 34 35 31 H 0.000000 32 H 1.762794 0.000000 33 H 2.470728 3.053817 0.000000 34 H 2.472885 3.065257 2.631084 0.000000 35 H 2.674020 2.479433 3.789864 1.773223 0.000000 36 H 6.722433 7.161103 5.048580 4.638292 6.045192 37 H 8.209695 7.781616 7.170839 6.021750 6.313470 38 H 2.593284 2.489231 1.759441 3.814143 4.312892 39 O 5.987721 4.422091 5.542155 6.041710 5.486303 40 O 6.789179 5.219487 6.788379 6.283367 5.287923 41 C 6.197653 4.471725 6.294514 6.542095 5.633773 42 C 6.228785 4.527559 6.608190 6.227872 5.045167 43 H 7.244246 5.516608 7.284529 7.628498 6.716066 44 H 5.627090 3.899780 5.956101 6.370535 5.456083 45 H 7.047918 5.337192 7.624695 7.136889 5.809576 46 H 5.335944 3.678280 5.984559 5.369691 4.056226 36 37 38 39 40 36 H 0.000000 37 H 4.283366 0.000000 38 H 6.627250 8.177085 0.000000 39 O 8.004158 6.948308 4.742256 0.000000 40 O 8.273006 6.076903 6.398316 2.481865 0.000000 41 C 9.094606 7.848772 5.321371 1.426684 2.367925 42 C 8.921625 7.214961 5.936472 2.382024 1.421900 43 H 9.995642 8.536783 6.229425 2.063431 2.844416 44 H 9.328232 8.512730 4.775249 2.061180 3.291361 45 H 9.934062 7.987533 6.889886 3.295341 2.054140 46 H 8.474851 7.067597 5.411785 2.858947 2.058558 41 42 43 44 45 41 C 0.000000 42 C 1.534273 0.000000 43 H 1.094421 2.178542 0.000000 44 H 1.090962 2.188926 1.775669 0.000000 45 H 2.181455 1.091017 2.390797 2.731399 0.000000 46 H 2.178843 1.090614 3.056360 2.408098 1.784176 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): 0.3054618 0.1604165 0.1184252 Leave Link 202 at Mon Mar 12 14:17:05 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 2289.3686878774 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034952718 Hartrees. Nuclear repulsion after empirical dispersion term = 2289.3651926056 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3759 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 301 GePol: Fraction of low-weight points (<1% of avg) = 8.01% GePol: Cavity surface area = 407.557 Ang**2 GePol: Cavity volume = 516.573 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086641098 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2289.3565284959 Hartrees. Leave Link 301 at Mon Mar 12 14:17:06 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= 51397 LenP2D= 109351. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.14D-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 14:17:09 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 14:17:09 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000044 0.000091 -0.000067 Rot= 1.000000 0.000004 -0.000033 -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= -1555.75537179438 Leave Link 401 at Mon Mar 12 14:17:19 2018, MaxMem= 3087007744 cpu: 115.2 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 1810. Iteration 1 A*A^-1 deviation from orthogonality is 1.08D-14 for 3103 1972. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3389. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-11 for 2308 2272. E= -1556.37065284113 DIIS: error= 2.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37065284113 IErMin= 1 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 9.94D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.28D-03 OVMax= 2.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -1556.37078274948 Delta-E= -0.000129908352 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37078274948 IErMin= 2 ErrMin= 4.26D-05 ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 9.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-01 0.107D+01 Coeff: -0.717D-01 0.107D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=3.33D-04 DE=-1.30D-04 OVMax= 6.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.02D-06 CP: 1.00D+00 1.07D+00 E= -1556.37078756114 Delta-E= -0.000004811660 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37078756114 IErMin= 3 ErrMin= 3.60D-05 ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 3.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-01 0.556D+00 0.509D+00 Coeff: -0.648D-01 0.556D+00 0.509D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=3.39D-04 DE=-4.81D-06 OVMax= 3.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.12D+00 8.12D-01 E= -1556.37079024236 Delta-E= -0.000002681213 Rises=F Damp=F DIIS: error= 8.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37079024236 IErMin= 4 ErrMin= 8.36D-06 ErrMax= 8.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02-0.197D-01 0.164D+00 0.862D+00 Coeff: -0.677D-02-0.197D-01 0.164D+00 0.862D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=8.59D-07 MaxDP=7.33D-05 DE=-2.68D-06 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.66D-07 CP: 1.00D+00 1.12D+00 9.18D-01 9.58D-01 E= -1556.37079042644 Delta-E= -0.000000184089 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37079042644 IErMin= 5 ErrMin= 2.64D-06 ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.455D-01 0.387D-01 0.374D+00 0.632D+00 Coeff: 0.118D-02-0.455D-01 0.387D-01 0.374D+00 0.632D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=2.72D-05 DE=-1.84D-07 OVMax= 3.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.12D+00 9.39D-01 1.03D+00 8.30D-01 E= -1556.37079044791 Delta-E= -0.000000021470 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37079044791 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.182D-01-0.256D-02 0.561D-01 0.284D+00 0.680D+00 Coeff: 0.128D-02-0.182D-01-0.256D-02 0.561D-01 0.284D+00 0.680D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=6.75D-06 DE=-2.15D-08 OVMax= 1.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.31D-08 CP: 1.00D+00 1.12D+00 9.46D-01 1.04D+00 9.01D-01 CP: 9.70D-01 E= -1556.37079045079 Delta-E= -0.000000002879 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37079045079 IErMin= 7 ErrMin= 4.60D-07 ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.130D-02-0.523D-02-0.246D-01 0.315D-01 0.244D+00 Coeff-Com: 0.755D+00 Coeff: 0.338D-03-0.130D-02-0.523D-02-0.246D-01 0.315D-01 0.244D+00 Coeff: 0.755D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.87D-06 DE=-2.88D-09 OVMax= 4.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.12D+00 9.47D-01 1.04D+00 9.31D-01 CP: 1.04D+00 1.02D+00 E= -1556.37079045129 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37079045129 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-04 0.171D-02-0.163D-02-0.163D-01-0.197D-01 0.175D-01 Coeff-Com: 0.267D+00 0.751D+00 Coeff: -0.154D-04 0.171D-02-0.163D-02-0.163D-01-0.197D-01 0.175D-01 Coeff: 0.267D+00 0.751D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=5.96D-07 DE=-4.92D-10 OVMax= 1.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.12D-09 CP: 1.00D+00 1.12D+00 9.48D-01 1.04D+00 9.36D-01 CP: 1.06D+00 1.10D+00 1.04D+00 E= -1556.37079045123 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37079045129 IErMin= 9 ErrMin= 5.78D-08 ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-04 0.952D-03-0.235D-03-0.516D-02-0.123D-01-0.155D-01 Coeff-Com: 0.418D-01 0.323D+00 0.667D+00 Coeff: -0.416D-04 0.952D-03-0.235D-03-0.516D-02-0.123D-01-0.155D-01 Coeff: 0.418D-01 0.323D+00 0.667D+00 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=2.48D-07 DE= 5.96D-11 OVMax= 6.71D-07 Error on total polarization charges = 0.01657 SCF Done: E(RM062X) = -1556.37079045 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0036 KE= 1.550820367569D+03 PE=-8.237730427805D+03 EE= 2.841182741289D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.44 (included in total energy above) Leave Link 502 at Mon Mar 12 14:38:16 2018, MaxMem= 3087007744 cpu: 15006.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 14:38:16 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 0.54491151D+02 Leave Link 801 at Mon Mar 12 14:38:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 14:38:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 14:38:17 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 14:38:17 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 14:38:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51397 LenP2D= 109351. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 290 Leave Link 701 at Mon Mar 12 14:38:43 2018, MaxMem= 3087007744 cpu: 308.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 14:38:43 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 Mon Mar 12 14:44:11 2018, MaxMem= 3087007744 cpu: 3934.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.08861256D+00 6.55051929D-01-4.74848913D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002690468 -0.000231159 0.001799033 2 6 0.000550345 -0.000068101 0.000365138 3 6 0.000212439 0.000109248 0.000041574 4 6 0.000481357 -0.000239683 0.000415936 5 6 -0.000140461 0.000094367 -0.000205287 6 6 0.000099137 -0.000254914 0.000133459 7 6 -0.000209527 -0.000079650 -0.000152158 8 8 0.002385665 -0.000511751 0.002066573 9 14 -0.002756729 -0.000391934 -0.000570478 10 1 -0.000041703 0.000008008 0.000126939 11 6 0.001780211 0.000679803 -0.000485109 12 6 -0.000017233 -0.000235794 0.000533663 13 6 -0.000970973 -0.000273581 -0.000792048 14 6 -0.001033627 -0.000148651 -0.000762542 15 6 -0.000822977 -0.000100043 -0.000571049 16 6 -0.000942549 0.000214232 -0.000424471 17 6 -0.000741493 0.000219785 -0.000250470 18 6 -0.000797221 0.000403588 -0.000141666 19 1 -0.000096006 -0.000019916 -0.000078167 20 1 -0.000063322 -0.000015000 -0.000045002 21 1 -0.000080876 0.000028989 -0.000027966 22 1 -0.000051409 0.000027744 -0.000002736 23 1 -0.000054783 0.000055387 0.000014655 24 1 -0.000007512 -0.000010484 0.000082995 25 1 -0.000031377 -0.000023041 0.000053145 26 6 0.001001540 0.000220223 -0.000364525 27 6 -0.000054735 -0.000303899 -0.000355412 28 1 -0.000040871 -0.000012614 -0.000028110 29 1 0.000021016 0.000024245 0.000000305 30 1 0.000065567 -0.000028555 0.000053708 31 1 0.000073919 0.000020432 -0.000090171 32 1 0.000104612 0.000043545 0.000037508 33 1 -0.000038532 -0.000056181 -0.000096400 34 1 0.000102368 0.000035370 -0.000132422 35 1 0.000239977 0.000111796 -0.000064969 36 1 -0.000034034 0.000014736 -0.000033735 37 1 0.000004357 -0.000032586 0.000013825 38 1 -0.000059188 -0.000040018 0.000005314 39 8 -0.000816476 0.000091824 -0.000232299 40 8 -0.000375885 0.000163053 -0.000014043 41 6 0.000184182 0.000101408 0.000083054 42 6 0.000153856 0.000305339 0.000053612 43 1 0.000052228 -0.000032982 0.000023884 44 1 0.000035784 0.000057858 0.000010219 45 1 0.000036149 0.000017992 0.000013649 46 1 0.000004323 0.000061566 -0.000006951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756729 RMS 0.000563925 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 14:44:11 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 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 2.091579 -0.139117 0.487485 2 6 1.966778 1.660722 0.578105 3 6 2.953707 2.473742 0.023246 4 6 0.869673 2.237891 1.209559 5 6 2.848879 3.852914 0.109149 6 6 0.763020 3.620648 1.289508 7 6 1.752812 4.426086 0.743914 8 8 0.959407 -0.828334 1.169898 9 14 -1.262376 -0.955385 -0.212456 10 1 -0.424682 0.217389 -0.510352 11 6 3.707725 -0.682758 1.111139 12 6 2.385586 -0.621384 -1.252132 13 6 -2.943413 -0.272259 -0.627492 14 6 -4.122641 -0.853834 -0.156624 15 6 -3.034953 0.898577 -1.380539 16 6 -5.356821 -0.292113 -0.445370 17 6 -4.266877 1.464407 -1.679564 18 6 -5.428454 0.865645 -1.211527 19 1 -4.065905 -1.746936 0.454567 20 1 -2.128218 1.381834 -1.731605 21 1 -6.264605 -0.749411 -0.071456 22 1 -4.323400 2.372487 -2.266906 23 1 -6.392020 1.306113 -1.436237 24 1 1.655237 -1.404376 -1.471271 25 1 2.212302 0.202870 -1.942808 26 6 4.117347 -1.757622 0.097714 27 6 3.824166 -1.165304 -1.284536 28 1 1.671517 5.503540 0.810936 29 1 3.809574 2.032252 -0.477095 30 1 0.109501 1.596101 1.638530 31 1 5.163865 -2.039892 0.208533 32 1 3.512852 -2.656273 0.249472 33 1 4.525122 -0.348463 -1.475383 34 1 4.424132 0.141742 1.107658 35 1 3.595314 -1.044850 2.132051 36 1 3.619479 4.481508 -0.318079 37 1 -0.091693 4.068095 1.780375 38 1 3.953063 -1.898422 -2.080367 39 8 -0.675602 -2.226974 -1.102354 40 8 -1.551117 -1.800372 1.180437 41 6 -0.845060 -3.441665 -0.373495 42 6 -0.912338 -3.068936 1.113293 43 1 -1.771552 -3.927258 -0.695319 44 1 -0.008382 -4.108119 -0.587987 45 1 -1.502792 -3.793119 1.676533 46 1 0.086589 -2.993311 1.544411 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 4.03664 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. Point Number 16 in FORWARD 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 14:44:11 2018, MaxMem= 3087007744 cpu: 1.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.099000 -0.139767 0.492477 2 6 0 1.970786 1.660184 0.580812 3 6 0 2.955293 2.474520 0.023551 4 6 0 0.873224 2.236096 1.212632 5 6 0 2.847817 3.853614 0.107642 6 6 0 0.763730 3.618779 1.290543 7 6 0 1.751290 4.425490 0.742779 8 8 0 0.972116 -0.830967 1.180867 9 14 0 -1.270785 -0.956516 -0.214223 10 1 0 -0.427934 0.215867 -0.496690 11 6 0 3.720476 -0.677992 1.107469 12 6 0 2.385406 -0.623132 -1.248305 13 6 0 -2.950450 -0.274142 -0.633117 14 6 0 -4.130034 -0.854888 -0.162117 15 6 0 -3.040862 0.897852 -1.384600 16 6 0 -5.363629 -0.290614 -0.448499 17 6 0 -4.272243 1.465961 -1.681403 18 6 0 -5.434218 0.868517 -1.212626 19 1 0 -4.074258 -1.748871 0.447917 20 1 0 -2.133826 1.380585 -1.735561 21 1 0 -6.271680 -0.746899 -0.074035 22 1 0 -4.327973 2.375020 -2.267280 23 1 0 -6.397291 1.311131 -1.435191 24 1 0 1.653719 -1.405804 -1.464079 25 1 0 2.209511 0.200889 -1.938627 26 6 0 4.124656 -1.755897 0.095139 27 6 0 3.823681 -1.167560 -1.287151 28 1 0 1.667892 5.502873 0.808403 29 1 0 3.811494 2.034127 -0.477170 30 1 0 0.115061 1.593233 1.643553 31 1 0 5.171785 -2.037903 0.200846 32 1 0 3.520987 -2.654047 0.253048 33 1 0 4.523725 -0.351421 -1.484245 34 1 0 4.435786 0.147388 1.096196 35 1 0 3.615545 -1.036668 2.130396 36 1 0 3.616721 4.483143 -0.321272 37 1 0 -0.091364 4.065201 1.781693 38 1 0 3.948014 -1.903000 -2.081585 39 8 0 -0.680030 -2.226349 -1.103563 40 8 0 -1.553149 -1.799421 1.180313 41 6 0 -0.843740 -3.440918 -0.372815 42 6 0 -0.911256 -3.066809 1.113688 43 1 0 -1.768291 -3.930864 -0.693524 44 1 0 -0.004294 -4.103919 -0.587120 45 1 0 -1.499778 -3.791846 1.677806 46 1 0 0.087562 -2.987799 1.544182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.806673 0.000000 3 C 2.790632 1.393893 0.000000 4 C 2.768733 1.391227 2.409516 0.000000 5 C 4.081166 2.409193 1.385830 2.781435 0.000000 6 C 4.067742 2.407654 2.778047 1.389197 2.407866 7 C 4.585317 2.778728 2.402748 2.405245 1.390256 8 O 1.490472 2.750134 4.024750 3.068822 5.159008 9 Si 3.538638 4.241107 5.448696 4.101886 6.340649 10 H 2.736845 3.000153 4.101023 2.948919 4.932440 11 C 1.815788 2.967465 3.420338 4.075514 4.721932 12 C 1.829205 2.954845 3.396739 4.064246 4.700390 13 C 5.175130 5.425293 6.547072 4.932400 7.155906 14 C 6.304027 6.640597 7.830791 6.039595 8.422183 15 C 5.569404 5.436967 6.357881 4.884320 6.755728 16 C 7.523233 7.658900 8.779138 6.931231 9.214758 17 C 6.920755 6.643098 7.494087 5.953518 7.719898 18 C 7.789312 7.660107 8.630833 6.894634 8.902023 19 H 6.379680 6.941317 8.211681 6.398620 8.911720 20 H 5.019207 4.721398 5.494570 4.297219 5.859184 21 H 8.411768 8.611685 9.773643 7.848785 10.215819 22 H 7.432792 6.949604 7.635691 6.259516 7.701848 23 H 8.832212 8.614570 9.536888 7.792748 9.711672 24 H 2.372601 3.698972 4.354774 4.586654 5.617620 25 H 2.457341 2.921319 3.094468 3.982231 4.235216 26 C 2.621647 4.067511 4.389643 5.268455 5.753007 27 C 2.682900 3.862465 3.966961 5.151600 5.301881 28 H 5.667897 3.861321 3.382945 3.386255 2.145540 29 H 2.932348 2.155775 1.085240 3.395534 2.140376 30 H 2.874766 2.139536 3.386442 1.083410 3.864750 31 H 3.623530 4.905773 5.030530 6.145601 6.333995 32 H 2.898443 4.595991 5.164772 5.643133 6.544001 33 H 3.135525 3.850780 3.566422 5.224418 4.798447 34 H 2.430535 2.937753 2.959386 4.131356 4.151505 35 H 2.405643 3.518444 4.147670 4.367333 5.347504 36 H 4.933251 3.389979 2.142652 3.863787 1.082353 37 H 4.913404 3.388021 3.860499 2.144734 3.389100 38 H 3.626794 4.867656 4.957800 6.118686 6.256338 39 O 3.824157 4.996907 6.048481 5.262203 7.132929 40 O 4.070105 4.974573 6.319075 4.708899 7.244027 41 C 4.506223 5.903576 7.041461 6.139227 8.189544 42 C 4.244422 5.561887 6.844335 5.595978 7.939459 43 H 5.543911 6.845760 7.990956 6.974412 9.085615 44 H 4.615611 6.204021 7.239332 6.648679 8.481719 45 H 5.262498 6.555367 7.864576 6.494891 8.934207 46 H 3.641875 5.106697 6.353985 5.293040 7.515822 6 7 8 9 10 6 C 0.000000 7 C 1.387841 0.000000 8 O 4.455972 5.331920 0.000000 9 Si 5.228470 6.246182 2.644361 0.000000 10 H 4.024186 4.899615 2.422850 1.471281 0.000000 11 C 5.219013 5.482355 2.753592 5.170796 4.536696 12 C 5.202825 5.463982 2.818060 3.814211 3.030466 13 C 5.714056 6.788667 4.357421 1.860747 2.573288 14 C 6.787698 7.955577 5.275994 2.861528 3.868333 15 C 5.388391 6.319391 5.066994 2.818091 2.842689 16 C 7.473430 8.618751 6.564182 4.153274 4.961848 17 C 6.231221 7.135715 6.400919 4.126713 4.212480 18 C 7.228026 8.252709 7.046855 4.654216 5.099157 19 H 7.275151 8.493921 5.181280 2.987594 4.248313 20 H 4.750015 5.523382 4.800353 2.919135 2.408617 21 H 8.391556 9.580650 7.352172 5.007249 5.937586 22 H 6.334863 7.086772 7.089360 4.965942 4.796586 23 H 8.002193 8.991227 8.108052 5.737076 6.141141 24 H 5.798832 6.235683 2.791193 3.211966 2.810505 25 H 4.919328 5.024655 3.510999 4.052853 3.005914 26 C 6.450733 6.652958 3.460175 5.463104 4.996418 27 C 6.238336 6.300605 3.786268 5.210499 4.540366 28 H 2.144709 1.082597 6.382818 7.169749 5.835083 29 H 3.863262 3.383981 4.361183 5.902766 4.612938 30 H 2.155974 3.392686 2.612541 3.445740 2.602427 31 H 7.253719 7.332730 4.478209 6.545868 6.076420 32 H 6.930166 7.313789 3.268212 5.105001 4.938875 33 H 6.131842 5.955242 4.466174 5.962838 5.080945 34 H 5.056908 5.062961 3.600188 5.958251 5.118373 35 H 5.523711 5.936000 2.816315 5.420321 4.981982 36 H 3.388898 2.148339 6.122918 7.313622 5.882146 37 H 1.082455 2.145816 5.046231 5.531036 4.485720 38 H 7.211169 7.269967 4.544097 5.623055 5.113747 39 O 6.479329 7.318966 3.145679 1.659034 2.529084 40 O 5.893807 7.061180 2.704601 1.653768 2.853039 41 C 7.429000 8.358177 3.538801 2.525821 3.682434 42 C 6.894486 7.959980 2.924140 2.519116 3.688208 43 H 8.206385 9.180363 4.542304 3.053520 4.362416 44 H 7.984706 8.809172 3.845955 3.413092 4.341451 45 H 7.758273 8.886413 3.888960 3.416329 4.683913 46 H 6.645931 7.639836 2.359313 3.010516 3.833324 11 12 13 14 15 11 C 0.000000 12 C 2.708338 0.000000 13 C 6.906083 5.382529 0.000000 14 C 7.954473 6.609423 1.396611 0.000000 15 C 7.376272 5.637052 1.395160 2.398511 0.000000 16 C 9.224536 7.797295 2.420287 1.386426 2.772000 17 C 8.732576 6.991149 2.423633 2.777551 1.388214 18 C 9.569898 7.960704 2.794745 2.403037 2.399706 19 H 7.895547 6.772867 2.146254 1.083724 3.381001 20 H 6.825936 4.967470 2.149506 3.384953 1.085780 21 H 10.062002 8.737241 3.400976 2.146176 3.854993 22 H 9.245937 7.422714 3.403839 3.860466 2.148908 23 H 10.620307 8.995113 3.877773 3.384200 3.382155 24 H 3.378469 1.092932 4.813474 5.954024 5.229937 25 H 3.512000 1.089262 5.343707 6.667869 5.325328 26 C 1.532988 2.472447 7.265197 8.307701 7.783101 27 C 2.446330 1.538358 6.864023 8.038970 7.169196 28 H 6.519634 6.501754 7.535314 8.659040 6.941747 29 H 3.142445 3.112780 7.146769 8.456567 7.004950 30 H 4.294749 4.292969 4.250609 5.222507 4.428670 31 H 2.185777 3.444637 8.353266 9.383767 8.864529 32 H 2.162088 2.769155 6.951887 7.870670 7.639093 33 H 2.732918 2.168386 7.522877 8.768639 7.667697 34 H 1.092267 3.208495 7.597677 8.715571 7.913141 35 H 1.089054 3.619375 7.164547 8.079767 7.772086 36 H 5.356247 5.333813 8.115216 9.409150 7.635993 37 H 6.122302 6.107024 5.730234 6.655564 5.362560 38 H 3.423811 2.184986 7.234643 8.368856 7.561412 39 O 5.162414 3.462392 3.031046 3.830111 3.925958 40 O 5.392033 4.774312 2.750901 3.055257 4.008410 41 C 5.536883 4.374219 3.812409 4.187084 4.967493 42 C 5.211471 4.734824 3.874097 4.108625 5.147349 43 H 6.629578 5.338733 3.843535 3.914313 5.041182 44 H 5.336901 4.273606 4.832095 5.268639 5.905458 45 H 6.105114 5.804958 4.451860 4.350779 5.809177 46 H 4.327122 4.320848 4.618884 5.024827 5.784729 16 17 18 19 20 16 C 0.000000 17 C 2.407640 0.000000 18 C 1.390128 1.388120 0.000000 19 H 2.143024 3.861132 3.384909 0.000000 20 H 3.857598 2.140805 3.380571 4.280928 0.000000 21 H 1.083040 3.387938 2.146461 2.470839 4.940515 22 H 3.389123 1.082934 2.146072 4.944001 2.466964 23 H 2.146533 2.144859 1.083029 4.278573 4.274597 24 H 7.177620 6.588724 7.448128 6.048400 4.709901 25 H 7.733984 6.609062 7.707100 6.998779 4.505274 26 C 9.616140 9.167572 9.998493 8.206503 7.235854 27 C 9.267094 8.522608 9.479444 8.107146 6.495075 28 H 9.197097 7.601381 8.717900 9.256891 6.157765 29 H 9.465100 8.192666 9.347873 8.794995 6.112077 30 H 6.159676 5.506357 6.283110 5.490866 4.064618 31 H 10.699047 10.247418 11.087492 9.253858 8.295039 32 H 9.220324 9.025020 9.734082 7.651474 7.225630 33 H 9.941641 8.983918 10.036067 8.922523 6.883748 34 H 9.930079 9.234904 10.162070 8.742821 7.259436 35 H 9.371919 9.110991 9.833805 7.903862 7.337847 36 H 10.171117 8.555062 9.786701 9.928787 6.685422 37 H 7.193307 6.019039 6.908750 7.172575 4.873386 38 H 9.590280 8.892844 9.821542 8.413025 6.920292 39 O 5.110018 5.183729 5.673834 3.762428 3.939913 40 O 4.410135 5.123047 5.282683 2.625824 4.353383 41 C 5.509949 6.127356 6.352086 3.738031 5.173808 42 C 5.474606 6.297203 6.430840 3.490672 5.421458 43 H 5.122296 6.030870 6.061563 3.373643 5.425029 44 H 6.578980 7.101859 7.389212 4.814786 5.994464 45 H 5.631087 6.827545 6.749325 3.509177 6.229536 46 H 6.400084 7.017712 7.277446 4.478559 5.896953 21 22 23 24 25 21 H 0.000000 22 H 4.281903 0.000000 23 H 2.470629 2.471094 0.000000 24 H 8.073310 7.121826 8.497137 0.000000 25 H 8.735308 6.897359 8.692705 1.765096 0.000000 26 C 10.446555 9.700126 11.066162 2.942661 3.410718 27 C 10.176685 8.942035 10.518274 2.190159 2.214186 28 H 10.142739 7.429246 9.362243 7.272840 5.995878 29 H 10.467426 8.340961 10.279096 4.178889 2.839537 30 H 7.015468 5.970458 7.208951 4.584656 4.376911 31 H 11.519338 10.761549 12.154676 3.943134 4.285394 32 H 9.982010 9.656591 10.814112 2.827246 3.830674 33 H 10.894304 9.295116 11.046948 3.057624 2.422209 34 H 10.808285 9.647735 11.185605 4.087457 3.764214 35 H 10.134135 9.699415 10.884964 4.111602 4.479445 36 H 11.189054 8.446851 10.563281 6.311821 4.788922 37 H 8.049617 6.099160 7.595917 6.596382 5.836755 38 H 10.478978 9.318150 10.852364 2.427408 2.732981 39 O 5.874969 5.986178 6.731331 2.499930 3.865005 40 O 4.994570 6.083708 6.323140 4.175134 5.280779 41 C 6.067087 7.039462 7.385969 3.401448 5.003685 42 C 5.960438 7.260744 7.467243 3.997864 5.452858 43 H 5.549947 6.985188 7.032511 4.322017 5.868949 44 H 7.128322 7.968299 8.420950 3.286013 5.025820 45 H 5.925513 7.848097 7.727661 5.050661 6.540591 46 H 6.933991 7.923637 8.331313 3.742351 5.176906 26 27 28 29 30 26 C 0.000000 27 C 1.532140 0.000000 28 H 7.696375 7.316655 0.000000 29 H 3.845764 3.302577 4.275502 0.000000 30 H 5.448955 5.474017 4.288827 4.284328 0.000000 31 H 1.089578 2.188382 8.337247 4.346439 6.390384 32 H 1.093629 2.161823 8.383181 4.753587 5.619006 33 H 2.150875 1.093156 6.905416 2.685575 5.744659 34 H 2.172881 2.790000 6.035336 2.534760 4.588979 35 H 2.217827 3.426380 6.950296 4.033309 4.405313 36 H 6.273518 5.736392 2.472640 2.461690 4.947094 37 H 7.382715 7.219914 2.471675 4.945707 2.484415 38 H 2.188829 1.089706 8.270305 4.253676 6.386848 39 O 4.974255 4.630135 8.301158 6.222364 4.771585 40 O 5.780741 5.949615 7.989800 6.798730 3.808886 41 C 5.267185 5.271526 9.364560 7.187365 5.507061 42 C 5.302485 5.638333 8.954588 7.131252 4.801050 43 H 6.330820 6.265651 10.151774 8.170797 6.286858 44 H 4.798636 4.875001 9.850591 7.228273 6.119452 45 H 6.187421 6.634535 9.858082 8.172851 5.622095 46 H 4.462671 5.028747 8.667775 6.570637 4.582192 31 32 33 34 35 31 H 0.000000 32 H 1.762808 0.000000 33 H 2.470574 3.053810 0.000000 34 H 2.473630 3.065256 2.629680 0.000000 35 H 2.673484 2.479776 3.789457 1.773233 0.000000 36 H 6.724201 7.160900 5.054520 4.634528 6.039785 37 H 8.212655 7.780368 7.174395 6.026131 6.315999 38 H 2.593319 2.489364 1.759448 3.813175 4.312986 39 O 5.998394 4.435297 5.544306 6.053523 5.506885 40 O 6.800071 5.228485 6.791536 6.297974 5.310352 41 C 6.203554 4.479030 6.292054 6.550369 5.650814 42 C 6.236611 4.533856 6.607693 6.238768 5.064296 43 H 7.248989 5.522926 7.281971 7.637133 6.733243 44 H 5.628597 3.903282 5.948867 6.373497 5.467737 45 H 7.054607 5.341592 7.623495 7.147500 5.827724 46 H 5.343797 3.683317 5.983427 5.379325 4.073968 36 37 38 39 40 36 H 0.000000 37 H 4.283344 0.000000 38 H 6.632592 8.176853 0.000000 39 O 8.005706 6.946570 4.741295 0.000000 40 O 8.273627 6.073900 6.396366 2.482075 0.000000 41 C 9.093356 7.845368 5.314696 1.426875 2.368540 42 C 8.919835 7.209995 5.930998 2.382444 1.422230 43 H 9.996621 8.536734 6.222145 2.063447 2.846155 44 H 9.323092 8.506079 4.764264 2.061213 3.291425 45 H 9.932286 7.982957 6.883255 3.295266 2.054290 46 H 8.470528 7.059266 5.406114 2.859993 2.058295 41 42 43 44 45 41 C 0.000000 42 C 1.534343 0.000000 43 H 1.094392 2.178787 0.000000 44 H 1.090947 2.188818 1.775656 0.000000 45 H 2.181417 1.090993 2.390529 2.731986 0.000000 46 H 2.178881 1.090508 3.056287 2.407615 1.784376 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): 0.3053600 0.1599563 0.1181853 Leave Link 202 at Mon Mar 12 14:44:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2287.8429961197 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034915969 Hartrees. Nuclear repulsion after empirical dispersion term = 2287.8395045228 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3757 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.51D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 290 GePol: Fraction of low-weight points (<1% of avg) = 7.72% GePol: Cavity surface area = 407.835 Ang**2 GePol: Cavity volume = 516.986 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086728402 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2287.8308316826 Hartrees. Leave Link 301 at Mon Mar 12 14:44:13 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= 51367 LenP2D= 109273. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.16D-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 14:44:16 2018, MaxMem= 3087007744 cpu: 40.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 14:44:16 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000044 0.000088 -0.000076 Rot= 1.000000 0.000006 -0.000034 -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= -1555.75595364658 Leave Link 401 at Mon Mar 12 14:44:26 2018, MaxMem= 3087007744 cpu: 115.3 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2707. Iteration 1 A*A^-1 deviation from orthogonality is 1.07D-14 for 3680 3406. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-09 for 1423 1350. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 147. Iteration 2 A*A^-1 deviation from orthogonality is 1.03D-14 for 2038 152. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2943. Iteration 2 A^-1*A deviation from orthogonality is 9.75D-16 for 1824 1800. E= -1556.37109525054 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37109525054 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=1.18D-03 OVMax= 1.88D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -1556.37122100478 Delta-E= -0.000125754244 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37122100478 IErMin= 2 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 9.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-01 0.108D+01 Coeff: -0.775D-01 0.108D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=3.18D-04 DE=-1.26D-04 OVMax= 5.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 1.08D+00 E= -1556.37122579420 Delta-E= -0.000004789419 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37122579420 IErMin= 3 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 3.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-01 0.547D+00 0.517D+00 Coeff: -0.641D-01 0.547D+00 0.517D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=3.10D-04 DE=-4.79D-06 OVMax= 3.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.12D+00 8.26D-01 E= -1556.37122801641 Delta-E= -0.000002222210 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37122801641 IErMin= 4 ErrMin= 8.43D-06 ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-02-0.221D-01 0.180D+00 0.849D+00 Coeff: -0.633D-02-0.221D-01 0.180D+00 0.849D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=7.68D-05 DE=-2.22D-06 OVMax= 9.81D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.38D-07 CP: 1.00D+00 1.12D+00 9.31D-01 9.32D-01 E= -1556.37122819518 Delta-E= -0.000000178772 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37122819518 IErMin= 5 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.454D-01 0.452D-01 0.367D+00 0.632D+00 Coeff: 0.127D-02-0.454D-01 0.452D-01 0.367D+00 0.632D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=2.63D-05 DE=-1.79D-07 OVMax= 3.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.12D+00 9.54D-01 1.00D+00 8.22D-01 E= -1556.37122821444 Delta-E= -0.000000019257 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37122821444 IErMin= 6 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.180D-01-0.882D-03 0.582D-01 0.284D+00 0.675D+00 Coeff: 0.126D-02-0.180D-01-0.882D-03 0.582D-01 0.284D+00 0.675D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=8.44D-08 MaxDP=6.18D-06 DE=-1.93D-08 OVMax= 1.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.12D+00 9.60D-01 1.01D+00 8.91D-01 CP: 9.65D-01 E= -1556.37122821711 Delta-E= -0.000000002668 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37122821711 IErMin= 7 ErrMin= 4.37D-07 ErrMax= 4.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.122D-02-0.556D-02-0.238D-01 0.312D-01 0.247D+00 Coeff-Com: 0.752D+00 Coeff: 0.323D-03-0.122D-02-0.556D-02-0.238D-01 0.312D-01 0.247D+00 Coeff: 0.752D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=2.71D-06 DE=-2.67D-09 OVMax= 4.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.12D+00 9.61D-01 1.01D+00 9.21D-01 CP: 1.03D+00 1.01D+00 E= -1556.37122821714 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37122821714 IErMin= 8 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.171D-02-0.194D-02-0.161D-01-0.199D-01 0.182D-01 Coeff-Com: 0.264D+00 0.753D+00 Coeff: -0.188D-04 0.171D-02-0.194D-02-0.161D-01-0.199D-01 0.182D-01 Coeff: 0.264D+00 0.753D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=5.56D-07 DE=-3.00D-11 OVMax= 1.65D-06 Error on total polarization charges = 0.01656 SCF Done: E(RM062X) = -1556.37122822 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0036 KE= 1.550819076818D+03 PE=-8.234679707109D+03 EE= 2.839658570391D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.44 (included in total energy above) Leave Link 502 at Mon Mar 12 15:03:20 2018, MaxMem= 3087007744 cpu: 13536.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 15:03:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.54876940D+02 Leave Link 801 at Mon Mar 12 15:03:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 15:03:21 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 Mon Mar 12 15:03:21 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 15:03:21 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 15:03:21 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= 51367 LenP2D= 109273. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 290 Leave Link 701 at Mon Mar 12 15:03:47 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 15:03:47 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 Mon Mar 12 15:09:15 2018, MaxMem= 3087007744 cpu: 3922.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.04745333D+00 6.52960919D-01-4.93217593D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002625305 -0.000224397 0.001738510 2 6 0.000556188 -0.000069008 0.000371200 3 6 0.000214279 0.000106733 0.000045158 4 6 0.000489885 -0.000243898 0.000430369 5 6 -0.000147359 0.000089203 -0.000211667 6 6 0.000104526 -0.000262122 0.000145665 7 6 -0.000216699 -0.000086506 -0.000155631 8 8 0.002299213 -0.000455297 0.001969198 9 14 -0.002643474 -0.000353538 -0.000512945 10 1 -0.000037000 0.000007378 0.000116174 11 6 0.001724787 0.000656874 -0.000480332 12 6 -0.000022789 -0.000250925 0.000529769 13 6 -0.000939281 -0.000250036 -0.000745947 14 6 -0.001006114 -0.000138875 -0.000744378 15 6 -0.000805516 -0.000092616 -0.000546253 16 6 -0.000921871 0.000199776 -0.000435452 17 6 -0.000730713 0.000207525 -0.000254184 18 6 -0.000785386 0.000383427 -0.000157526 19 1 -0.000093624 -0.000018889 -0.000076305 20 1 -0.000061915 -0.000013216 -0.000043001 21 1 -0.000079668 0.000026154 -0.000030050 22 1 -0.000050629 0.000026145 -0.000004163 23 1 -0.000054930 0.000052787 0.000011731 24 1 -0.000006287 -0.000011833 0.000084207 25 1 -0.000032767 -0.000025557 0.000052133 26 6 0.001005734 0.000228996 -0.000366963 27 6 -0.000060894 -0.000308814 -0.000352128 28 1 -0.000042213 -0.000014059 -0.000029255 29 1 0.000020847 0.000025096 0.000000424 30 1 0.000066489 -0.000028830 0.000054641 31 1 0.000074481 0.000025034 -0.000090010 32 1 0.000109102 0.000042232 0.000035984 33 1 -0.000042788 -0.000059462 -0.000097042 34 1 0.000097472 0.000037471 -0.000129304 35 1 0.000234966 0.000109053 -0.000065230 36 1 -0.000035921 0.000013871 -0.000034864 37 1 0.000005005 -0.000033360 0.000015220 38 1 -0.000059776 -0.000040437 0.000008451 39 8 -0.000812261 0.000092642 -0.000214402 40 8 -0.000393360 0.000145405 -0.000013478 41 6 0.000180886 0.000104090 0.000083629 42 6 0.000147438 0.000296802 0.000056237 43 1 0.000052487 -0.000032063 0.000023954 44 1 0.000034436 0.000058372 0.000010525 45 1 0.000036560 0.000017278 0.000013682 46 1 0.000003146 0.000061396 -0.000006347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643474 RMS 0.000546500 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 15:09:15 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 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 2.099000 -0.139767 0.492477 2 6 1.970786 1.660184 0.580812 3 6 2.955293 2.474520 0.023551 4 6 0.873224 2.236096 1.212632 5 6 2.847817 3.853614 0.107642 6 6 0.763730 3.618779 1.290543 7 6 1.751290 4.425490 0.742779 8 8 0.972116 -0.830967 1.180867 9 14 -1.270785 -0.956516 -0.214223 10 1 -0.427934 0.215867 -0.496690 11 6 3.720476 -0.677992 1.107469 12 6 2.385406 -0.623132 -1.248305 13 6 -2.950450 -0.274142 -0.633117 14 6 -4.130034 -0.854888 -0.162117 15 6 -3.040862 0.897852 -1.384600 16 6 -5.363629 -0.290614 -0.448499 17 6 -4.272243 1.465961 -1.681403 18 6 -5.434218 0.868517 -1.212626 19 1 -4.074258 -1.748871 0.447917 20 1 -2.133826 1.380585 -1.735561 21 1 -6.271680 -0.746899 -0.074035 22 1 -4.327973 2.375020 -2.267280 23 1 -6.397291 1.311131 -1.435191 24 1 1.653719 -1.405804 -1.464079 25 1 2.209511 0.200889 -1.938627 26 6 4.124656 -1.755897 0.095139 27 6 3.823681 -1.167560 -1.287151 28 1 1.667892 5.502873 0.808403 29 1 3.811494 2.034127 -0.477170 30 1 0.115061 1.593233 1.643553 31 1 5.171785 -2.037903 0.200846 32 1 3.520987 -2.654047 0.253048 33 1 4.523725 -0.351421 -1.484245 34 1 4.435786 0.147388 1.096196 35 1 3.615545 -1.036668 2.130396 36 1 3.616721 4.483143 -0.321272 37 1 -0.091364 4.065201 1.781693 38 1 3.948014 -1.903000 -2.081585 39 8 -0.680030 -2.226349 -1.103563 40 8 -1.553149 -1.799421 1.180313 41 6 -0.843740 -3.440918 -0.372815 42 6 -0.911256 -3.066809 1.113688 43 1 -1.768291 -3.930864 -0.693524 44 1 -0.004294 -4.103919 -0.587120 45 1 -1.499778 -3.791846 1.677806 46 1 0.087562 -2.987799 1.544182 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 4.30577 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. Point Number 17 in FORWARD 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 15:09:15 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.106471 -0.140405 0.497431 2 6 0 1.974944 1.659623 0.583620 3 6 0 2.956939 2.475308 0.023879 4 6 0 0.876937 2.234215 1.215885 5 6 0 2.846673 3.854310 0.106051 6 6 0 0.764495 3.616804 1.291700 7 6 0 1.749678 4.424831 0.741591 8 8 0 0.984687 -0.833393 1.191670 9 14 0 -1.279085 -0.957559 -0.215870 10 1 0 -0.431248 0.214293 -0.483747 11 6 0 3.733198 -0.673248 1.103719 12 6 0 2.385182 -0.625033 -1.244413 13 6 0 -2.957459 -0.275897 -0.638562 14 6 0 -4.137442 -0.855897 -0.167613 15 6 0 -3.046809 0.897185 -1.388586 16 6 0 -5.370468 -0.289193 -0.451788 17 6 0 -4.277660 1.467468 -1.683316 18 6 0 -5.440042 0.871304 -1.213883 19 1 0 -4.082648 -1.750761 0.441259 20 1 0 -2.139485 1.379444 -1.739411 21 1 0 -6.278777 -0.744568 -0.076882 22 1 0 -4.332584 2.377468 -2.267784 23 1 0 -6.402624 1.315986 -1.434395 24 1 0 1.652180 -1.407445 -1.456627 25 1 0 2.206546 0.198644 -1.934465 26 6 0 4.132183 -1.754070 0.092492 27 6 0 3.823130 -1.169911 -1.289810 28 1 0 1.664062 5.502134 0.805717 29 1 0 3.813486 2.036088 -0.477258 30 1 0 0.120845 1.590245 1.648797 31 1 0 5.179990 -2.035487 0.193015 32 1 0 3.529678 -2.651884 0.256635 33 1 0 4.522145 -0.354500 -1.493417 34 1 0 4.447194 0.153118 1.084752 35 1 0 3.635811 -1.028551 2.128575 36 1 0 3.613777 4.484808 -0.324667 37 1 0 -0.090975 4.062159 1.783179 38 1 0 3.942806 -1.907797 -2.082708 39 8 0 -0.684562 -2.225709 -1.104719 40 8 0 -1.555335 -1.798540 1.180203 41 6 0 -0.842411 -3.440134 -0.372108 42 6 0 -0.910194 -3.064668 1.114108 43 1 0 -1.764965 -3.934496 -0.691687 44 1 0 -0.000165 -4.099610 -0.586234 45 1 0 -1.496684 -3.790618 1.679120 46 1 0 0.088507 -2.982176 1.543966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.806884 0.000000 3 C 2.790967 1.393903 0.000000 4 C 2.768889 1.391235 2.409442 0.000000 5 C 4.081522 2.409280 1.385842 2.781420 0.000000 6 C 4.067971 2.407722 2.777984 1.389225 2.407828 7 C 4.585662 2.778862 2.402755 2.405293 1.390253 8 O 1.490168 2.750539 4.025049 3.069595 5.159469 9 Si 3.555071 4.251768 5.457650 4.109230 6.346620 10 H 2.743818 3.003001 4.104836 2.946215 4.933797 11 C 1.815970 2.967194 3.417899 4.077271 4.720174 12 C 1.829362 2.954599 3.398173 4.062409 4.701196 13 C 5.191553 5.437699 6.556528 4.943908 7.162472 14 C 6.319862 6.652327 7.839887 6.050360 8.428451 15 C 5.584796 5.448754 6.366358 4.895580 6.761040 16 C 7.538420 7.669748 8.787174 6.941094 9.219610 17 C 6.935275 6.653644 7.501311 5.963484 7.723663 18 C 7.803974 7.670364 8.637950 6.904023 8.905627 19 H 6.395436 6.953086 8.221292 6.409178 8.918781 20 H 5.034039 4.733234 5.503057 4.308504 5.864508 21 H 8.426579 8.622083 9.781421 7.858030 10.220419 22 H 7.446309 6.959218 7.641886 6.268619 7.704406 23 H 8.846340 8.624043 9.543165 7.801226 9.714193 24 H 2.372786 3.697796 4.355464 4.583122 5.617370 25 H 2.457456 2.920419 3.095383 3.979461 4.235252 26 C 2.621335 4.067946 4.390164 5.269255 5.753837 27 C 2.683474 3.864168 3.970351 5.152343 5.305157 28 H 5.668246 3.861459 3.382969 3.386310 2.145559 29 H 2.932753 2.155789 1.085231 3.395484 2.140305 30 H 2.874632 2.139416 3.386314 1.083413 3.864737 31 H 3.623607 4.907008 5.031683 6.147592 6.335743 32 H 2.896727 4.594911 5.164329 5.641910 6.543678 33 H 3.137641 3.854738 3.572096 5.227744 4.804122 34 H 2.431066 2.938147 2.956159 4.134597 4.149499 35 H 2.405892 3.517335 4.143385 4.369214 5.343750 36 H 4.933600 3.390049 2.142665 3.863776 1.082356 37 H 4.913600 3.388089 3.860442 2.144774 3.389061 38 H 3.626695 4.869114 4.961980 6.118540 6.260515 39 O 3.834741 5.001926 6.052587 5.264447 7.134578 40 O 4.077305 4.977718 6.321667 4.709600 7.244735 41 C 4.510013 5.904103 7.041613 6.138087 8.188216 42 C 4.246395 5.560968 6.843584 5.593063 7.937410 43 H 5.549517 6.848904 7.993371 6.976494 9.086753 44 H 4.613844 6.199870 7.235071 6.643363 8.476355 45 H 5.263380 6.554193 7.863613 6.492093 8.932201 46 H 3.639104 5.101687 6.350016 5.285830 7.510833 6 7 8 9 10 6 C 0.000000 7 C 1.387845 0.000000 8 O 4.456765 5.332608 0.000000 9 Si 5.231996 6.249821 2.668567 0.000000 10 H 4.019838 4.897604 2.430955 1.470994 0.000000 11 C 5.220448 5.482325 2.754577 5.190869 4.544269 12 C 5.201123 5.463443 2.817677 3.820383 3.035681 13 C 5.721187 6.794028 4.381902 1.860180 2.577983 14 C 6.794382 7.960586 5.299468 2.860571 3.870545 15 C 5.395026 6.323625 5.089753 2.817834 2.850655 16 C 7.478926 8.622219 6.586737 4.152323 4.964918 17 C 6.236481 7.138276 6.422757 4.126210 4.219514 18 C 7.232704 8.254909 7.068934 4.653422 5.104193 19 H 7.282087 8.499657 5.204091 2.986796 4.248505 20 H 4.756733 5.527689 4.821653 2.919426 2.419161 21 H 8.396562 9.583772 7.373942 5.006157 5.939575 22 H 6.339250 7.088155 7.109910 4.965542 4.804429 23 H 8.005807 8.992211 8.129478 5.736241 6.146120 24 H 5.795203 6.233548 2.790800 3.214684 2.813752 25 H 4.916449 5.023013 3.511519 4.054627 3.010447 26 C 6.451799 6.654057 3.458695 5.478260 5.003140 27 C 6.239559 6.302931 3.785202 5.218337 4.545932 28 H 2.144730 1.082600 6.383527 7.171707 5.832178 29 H 3.863189 3.383931 4.361348 5.913081 4.619172 30 H 2.156095 3.392786 2.613276 3.453707 2.597267 31 H 7.256177 7.335100 4.476931 6.561156 6.083216 32 H 6.929217 7.313240 3.264687 5.120371 4.944903 33 H 6.135802 5.960188 4.466839 5.970769 5.087147 34 H 5.059864 5.063782 3.601887 5.976243 5.124756 35 H 5.524866 5.934694 2.818570 5.445885 4.990977 36 H 3.388876 2.148340 6.123289 7.319241 5.884287 37 H 1.082461 2.145796 5.047114 5.532212 4.478930 38 H 7.211762 7.272459 4.541626 5.626383 5.117840 39 O 6.479008 7.318748 3.162015 1.658830 2.530491 40 O 5.892368 7.060159 2.717232 1.653052 2.843202 41 C 7.426357 8.355653 3.546659 2.525525 3.679179 42 C 6.890442 7.956524 2.928340 2.518894 3.678874 43 H 8.206956 9.180705 4.552412 3.053626 4.362853 44 H 7.978370 8.802907 3.846953 3.412520 4.336600 45 H 7.754543 8.883211 3.891013 3.415342 4.674661 46 H 6.638309 7.633286 2.354680 3.011047 3.820887 11 12 13 14 15 11 C 0.000000 12 C 2.707987 0.000000 13 C 6.925194 5.388206 0.000000 14 C 7.974748 6.614939 1.396622 0.000000 15 C 7.392316 5.643090 1.395220 2.398655 0.000000 16 C 9.243583 7.803278 2.420263 1.386457 2.772088 17 C 8.747803 6.997475 2.423585 2.777596 1.388194 18 C 9.586723 7.967063 2.794689 2.403055 2.399741 19 H 7.917533 6.778022 2.146459 1.083747 3.381258 20 H 6.839980 4.973487 2.149675 3.385133 1.085767 21 H 10.081594 8.743089 3.400925 2.146147 3.855066 22 H 9.259089 7.429043 3.403774 3.860499 2.148824 23 H 10.636444 9.001621 3.877706 3.384208 3.382157 24 H 3.380097 1.092930 4.816472 5.956969 5.234162 25 H 3.510188 1.089279 5.345232 6.669333 5.327635 26 C 1.532954 2.472660 7.278905 8.322323 7.794913 27 C 2.446169 1.538391 6.870209 8.045411 7.174867 28 H 6.519621 6.501171 7.538570 8.661950 6.943546 29 H 3.137903 3.116111 7.156605 8.466210 7.013649 30 H 4.297628 4.290145 4.265027 5.236026 4.442979 31 H 2.185929 3.444783 8.366944 9.398724 8.875937 32 H 2.161937 2.769682 6.966321 7.886081 7.651981 33 H 2.732975 2.168364 7.528707 8.774827 7.672469 34 H 1.092259 3.206621 7.614640 8.733985 7.926608 35 H 1.089062 3.619937 7.189906 8.107141 7.793349 36 H 5.353512 5.335341 8.120590 9.414308 7.639789 37 H 6.124544 6.104706 5.735878 6.660838 5.367878 38 H 3.423648 2.185043 7.236180 8.370453 7.563362 39 O 5.177252 3.464824 3.030698 3.831048 3.925972 40 O 5.407468 4.773212 2.755413 3.061447 4.011247 41 C 5.547064 4.370706 3.815340 4.192532 4.970406 42 C 5.223034 4.730110 3.878194 4.115411 5.150231 43 H 6.639956 5.336831 3.848403 3.921870 5.047170 44 H 5.341713 4.265650 4.834160 5.273895 5.907095 45 H 6.115615 5.799729 4.456319 4.358510 5.812848 46 H 4.336905 4.313456 4.622260 5.030825 5.786148 16 17 18 19 20 16 C 0.000000 17 C 2.407644 0.000000 18 C 1.390102 1.388133 0.000000 19 H 2.142941 3.861197 3.384854 0.000000 20 H 3.857664 2.140721 3.380542 4.281283 0.000000 21 H 1.083027 3.387950 2.146460 2.470603 4.940563 22 H 3.389119 1.082922 2.146090 4.944053 2.466761 23 H 2.146500 2.144849 1.083019 4.278470 4.274507 24 H 7.181767 6.593900 7.453270 6.050462 4.714174 25 H 7.736114 6.611953 7.709866 6.999872 4.507807 26 C 9.630290 9.179175 10.011329 8.222232 7.246282 27 C 9.273629 8.528389 9.485710 8.113897 6.500318 28 H 9.198120 7.601176 8.717321 9.260777 6.159645 29 H 9.473785 8.200278 9.355594 8.805273 6.120627 30 H 6.172460 5.519502 6.295656 5.503619 4.078417 31 H 10.713425 10.258580 11.100175 9.270338 8.304863 32 H 9.235625 9.038085 9.748392 7.667699 7.237072 33 H 9.947515 8.988448 10.041211 8.929445 6.887989 34 H 9.947014 9.247313 10.176294 8.763392 7.270771 35 H 9.397765 9.131464 9.856601 7.933677 7.356208 36 H 10.174670 8.557163 9.788757 9.934985 6.689156 37 H 7.197388 6.023068 6.912052 7.178039 4.878729 38 H 9.592541 8.895391 9.824261 8.414451 6.922288 39 O 5.112155 5.185044 5.676090 3.763325 3.939132 40 O 4.415514 5.126168 5.286839 2.633559 4.354877 41 C 5.517072 6.132272 6.358876 3.743619 5.174964 42 C 5.481728 6.301243 6.436687 3.499078 5.422532 43 H 5.132780 6.039716 6.072445 3.379929 5.429175 44 H 6.586160 7.105836 7.395687 4.820736 5.993875 45 H 5.639765 6.832809 6.756705 3.518597 6.231299 46 H 6.405904 7.019836 7.281476 4.486745 5.896460 21 22 23 24 25 21 H 0.000000 22 H 4.281919 0.000000 23 H 2.470641 2.471102 0.000000 24 H 8.077325 7.127477 8.502790 0.000000 25 H 8.737333 6.900623 8.695765 1.764986 0.000000 26 C 10.461160 9.710447 11.078754 2.944543 3.410238 27 C 10.183352 8.947402 10.524573 2.190269 2.214017 28 H 10.143420 7.427632 9.360201 7.270531 5.994154 29 H 10.475979 8.347513 10.286086 4.181906 2.842870 30 H 7.027409 5.982671 7.220591 4.579825 4.373382 31 H 11.534412 10.771201 12.167078 3.944769 4.284727 32 H 9.997744 9.668621 10.828397 2.829999 3.831071 33 H 10.900397 9.298899 11.051904 3.057245 2.421258 34 H 10.825973 9.657729 11.198969 4.087306 3.760086 35 H 10.160893 9.717214 10.906960 4.114855 4.478515 36 H 11.192426 8.447558 10.564147 6.312515 4.789880 37 H 8.053157 6.102437 7.598102 6.591776 5.833201 38 H 10.481278 9.320934 10.855459 2.426787 2.733801 39 O 5.877540 5.987488 6.734131 2.500751 3.863221 40 O 5.000202 6.086113 6.327132 4.170609 5.276519 41 C 6.075139 7.044103 7.393585 3.395731 4.997781 42 C 5.968501 7.264075 7.473406 3.990091 5.445831 43 H 5.561306 6.994114 7.044647 4.318333 5.865173 44 H 7.136996 7.971825 8.428496 3.276520 5.016204 45 H 5.935519 7.852749 7.735608 5.042595 6.533462 46 H 6.940918 7.924725 8.335443 3.732079 5.167514 26 27 28 29 30 26 C 0.000000 27 C 1.532160 0.000000 28 H 7.697584 7.319084 0.000000 29 H 3.845970 3.307381 4.275455 0.000000 30 H 5.449529 5.473646 4.288959 4.284214 0.000000 31 H 1.089587 2.188392 8.339837 4.346760 6.392198 32 H 1.093629 2.161909 8.382721 4.753549 5.617287 33 H 2.150808 1.093148 6.910486 2.692524 5.746911 34 H 2.172827 2.788979 6.036195 2.527259 4.593558 35 H 2.217746 3.426431 6.948927 4.026655 4.409452 36 H 6.274263 5.740312 2.472672 2.461584 4.947083 37 H 7.383902 7.220668 2.471663 4.945640 2.484609 38 H 2.188833 1.089718 8.273013 4.260097 6.384968 39 O 4.985658 4.633385 8.299720 6.228086 4.774101 40 O 5.790764 5.951809 7.987778 6.802631 3.809597 41 C 5.273068 5.269096 9.361295 7.188703 5.506055 42 C 5.309136 5.636780 8.950530 7.131852 4.797619 43 H 6.336051 6.263185 10.151375 8.173920 6.289428 44 H 4.799847 4.867828 9.843814 7.225138 6.114284 45 H 6.192662 6.631974 9.854359 8.173028 5.618809 46 H 4.468371 5.026133 8.660883 6.568394 4.573738 31 32 33 34 35 31 H 0.000000 32 H 1.762817 0.000000 33 H 2.470330 3.053792 0.000000 34 H 2.474303 3.065232 2.628735 0.000000 35 H 2.672976 2.480047 3.789295 1.773203 0.000000 36 H 6.725717 7.160821 5.060634 4.630830 6.034568 37 H 8.215411 7.779321 7.178011 6.030206 6.318509 38 H 2.593424 2.489350 1.759441 3.812424 4.313030 39 O 6.009432 4.449126 5.546378 6.065271 5.527477 40 O 6.811409 5.238180 6.794797 6.312561 5.332944 41 C 6.209808 4.486849 6.289431 6.558492 5.667770 42 C 6.244835 4.540717 6.607156 6.249528 5.083411 43 H 7.254057 5.529706 7.279210 7.645602 6.750317 44 H 5.630439 3.907190 5.941391 6.376276 5.479226 45 H 7.061655 5.346447 7.622218 7.157933 5.845813 46 H 5.352055 3.688899 5.982268 5.388794 4.091673 36 37 38 39 40 36 H 0.000000 37 H 4.283320 0.000000 38 H 6.638100 8.176604 0.000000 39 O 8.007199 6.944752 4.740259 0.000000 40 O 8.274347 6.070892 6.394378 2.482254 0.000000 41 C 9.092006 7.841832 5.307778 1.427048 2.369126 42 C 8.918014 7.204890 5.925334 2.382847 1.422552 43 H 9.997512 8.536609 6.214587 2.063448 2.847845 44 H 9.317792 8.499226 4.752946 2.061245 3.291470 45 H 9.930491 7.978280 6.876366 3.295185 2.054442 46 H 8.466120 7.050681 5.400248 2.861016 2.058041 41 42 43 44 45 41 C 0.000000 42 C 1.534408 0.000000 43 H 1.094363 2.179021 0.000000 44 H 1.090934 2.188703 1.775641 0.000000 45 H 2.181386 1.090969 2.390272 2.732558 0.000000 46 H 2.178916 1.090406 3.056209 2.407130 1.784565 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): 0.3052637 0.1594943 0.1179454 Leave Link 202 at Mon Mar 12 15:09:16 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 2286.3209110376 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034878560 Hartrees. Nuclear repulsion after empirical dispersion term = 2286.3174231816 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3758 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 285 GePol: Fraction of low-weight points (<1% of avg) = 7.58% GePol: Cavity surface area = 408.133 Ang**2 GePol: Cavity volume = 517.414 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086819640 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2286.3087412175 Hartrees. Leave Link 301 at Mon Mar 12 15:09:16 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51358 LenP2D= 109230. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.17D-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= 962 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 15:09:20 2018, MaxMem= 3087007744 cpu: 40.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 15:09:20 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000043 0.000084 -0.000082 Rot= 1.000000 0.000008 -0.000034 -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= -1555.75652635177 Leave Link 401 at Mon Mar 12 15:09:30 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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 1.08D-14 for 3729 3507. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 5.08D-11 for 2467 2438. E= -1556.37152372022 DIIS: error= 3.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37152372022 IErMin= 1 ErrMin= 3.04D-04 ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-05 BMatP= 9.45D-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= 0.731 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=1.11D-03 OVMax= 1.78D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 E= -1556.37164670893 Delta-E= -0.000122988719 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37164670893 IErMin= 2 ErrMin= 4.53D-05 ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 9.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-01 0.108D+01 Coeff: -0.816D-01 0.108D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=3.09D-04 DE=-1.23D-04 OVMax= 5.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.67D-06 CP: 1.00D+00 1.08D+00 E= -1556.37165148017 Delta-E= -0.000004771236 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37165148017 IErMin= 3 ErrMin= 3.08D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-01 0.537D+00 0.526D+00 Coeff: -0.633D-01 0.537D+00 0.526D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=2.88D-04 DE=-4.77D-06 OVMax= 2.75D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.12D+00 8.38D-01 E= -1556.37165339481 Delta-E= -0.000001914642 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37165339481 IErMin= 4 ErrMin= 8.70D-06 ErrMax= 8.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02-0.234D-01 0.194D+00 0.835D+00 Coeff: -0.606D-02-0.234D-01 0.194D+00 0.835D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=8.12D-07 MaxDP=7.99D-05 DE=-1.91D-06 OVMax= 9.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.20D-07 CP: 1.00D+00 1.12D+00 9.42D-01 9.09D-01 E= -1556.37165357155 Delta-E= -0.000000176741 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37165357155 IErMin= 5 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.452D-01 0.509D-01 0.360D+00 0.633D+00 Coeff: 0.133D-02-0.452D-01 0.509D-01 0.360D+00 0.633D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=2.59D-05 DE=-1.77D-07 OVMax= 2.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.12D+00 9.65D-01 9.78D-01 8.16D-01 E= -1556.37165358950 Delta-E= -0.000000017950 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37165358950 IErMin= 6 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.179D-01 0.578D-03 0.598D-01 0.284D+00 0.672D+00 Coeff: 0.124D-02-0.179D-01 0.578D-03 0.598D-01 0.284D+00 0.672D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=5.70D-06 DE=-1.80D-08 OVMax= 1.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 1.12D+00 9.72D-01 9.88D-01 8.83D-01 CP: 9.60D-01 E= -1556.37165359157 Delta-E= -0.000000002063 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37165359157 IErMin= 7 ErrMin= 4.28D-07 ErrMax= 4.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.119D-02-0.585D-02-0.230D-01 0.310D-01 0.249D+00 Coeff-Com: 0.750D+00 Coeff: 0.315D-03-0.119D-02-0.585D-02-0.230D-01 0.310D-01 0.249D+00 Coeff: 0.750D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=2.59D-06 DE=-2.06D-09 OVMax= 3.99D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.12D+00 9.73D-01 9.89D-01 9.11D-01 CP: 1.03D+00 1.00D+00 E= -1556.37165359174 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37165359174 IErMin= 8 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.169D-02-0.221D-02-0.159D-01-0.199D-01 0.191D-01 Coeff-Com: 0.263D+00 0.754D+00 Coeff: -0.204D-04 0.169D-02-0.221D-02-0.159D-01-0.199D-01 0.191D-01 Coeff: 0.263D+00 0.754D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=5.29D-07 DE=-1.71D-10 OVMax= 1.58D-06 Error on total polarization charges = 0.01656 SCF Done: E(RM062X) = -1556.37165359 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0036 KE= 1.550817457979D+03 PE=-8.231635077734D+03 EE= 2.838137224946D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.45 (included in total energy above) Leave Link 502 at Mon Mar 12 15:28:18 2018, MaxMem= 3087007744 cpu: 13461.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 15:28:18 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 0.55090440D+02 Leave Link 801 at Mon Mar 12 15:28:18 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 15:28:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 15:28:19 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 15:28:19 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 15:28:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51358 LenP2D= 109230. LDataN: DoStor=T MaxTD1= 7 Len= 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 15:28:45 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 Mon Mar 12 15:28:45 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 15:34:12 2018, MaxMem= 3087007744 cpu: 3918.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.00875410D+00 6.51306163D-01-5.10869340D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002554205 -0.000213285 0.001669980 2 6 0.000556753 -0.000069156 0.000371426 3 6 0.000215972 0.000106282 0.000044928 4 6 0.000495388 -0.000247154 0.000439398 5 6 -0.000153705 0.000086561 -0.000215490 6 6 0.000108930 -0.000267835 0.000156934 7 6 -0.000222266 -0.000092269 -0.000156325 8 8 0.002219911 -0.000401708 0.001890635 9 14 -0.002515348 -0.000306591 -0.000470519 10 1 -0.000042006 -0.000006310 0.000112893 11 6 0.001666161 0.000627925 -0.000474972 12 6 -0.000028427 -0.000264288 0.000520985 13 6 -0.000913013 -0.000222049 -0.000700713 14 6 -0.000974894 -0.000129553 -0.000719099 15 6 -0.000782281 -0.000081758 -0.000517062 16 6 -0.000898205 0.000183171 -0.000443183 17 6 -0.000714108 0.000195695 -0.000256340 18 6 -0.000767395 0.000357614 -0.000174967 19 1 -0.000091192 -0.000018100 -0.000074143 20 1 -0.000060905 -0.000011466 -0.000040910 21 1 -0.000078539 0.000023580 -0.000032174 22 1 -0.000050051 0.000025063 -0.000005710 23 1 -0.000056107 0.000050247 0.000007870 24 1 -0.000005678 -0.000013417 0.000084568 25 1 -0.000034189 -0.000028016 0.000051418 26 6 0.001001780 0.000234049 -0.000367821 27 6 -0.000064546 -0.000309796 -0.000346558 28 1 -0.000043384 -0.000015329 -0.000029933 29 1 0.000020934 0.000026055 -0.000000047 30 1 0.000067457 -0.000028795 0.000055212 31 1 0.000074569 0.000029043 -0.000089409 32 1 0.000111695 0.000040196 0.000034437 33 1 -0.000045208 -0.000060590 -0.000097084 34 1 0.000094456 0.000040808 -0.000125579 35 1 0.000227247 0.000103679 -0.000061707 36 1 -0.000037507 0.000013339 -0.000035718 37 1 0.000005725 -0.000034294 0.000016581 38 1 -0.000059629 -0.000041237 0.000009565 39 8 -0.000809383 0.000091214 -0.000201888 40 8 -0.000411715 0.000125987 -0.000012445 41 6 0.000175008 0.000106503 0.000083494 42 6 0.000138029 0.000291544 0.000057208 43 1 0.000052165 -0.000031317 0.000024042 44 1 0.000033523 0.000058327 0.000010340 45 1 0.000036872 0.000016150 0.000013808 46 1 0.000002902 0.000061280 -0.000005925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554205 RMS 0.000528342 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 15:34:12 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 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 2.106471 -0.140405 0.497431 2 6 1.974944 1.659623 0.583620 3 6 2.956939 2.475308 0.023879 4 6 0.876937 2.234215 1.215885 5 6 2.846673 3.854310 0.106051 6 6 0.764495 3.616804 1.291700 7 6 1.749678 4.424831 0.741591 8 8 0.984687 -0.833393 1.191670 9 14 -1.279085 -0.957559 -0.215870 10 1 -0.431248 0.214293 -0.483747 11 6 3.733198 -0.673248 1.103719 12 6 2.385182 -0.625033 -1.244413 13 6 -2.957459 -0.275897 -0.638562 14 6 -4.137442 -0.855897 -0.167613 15 6 -3.046809 0.897185 -1.388586 16 6 -5.370468 -0.289193 -0.451788 17 6 -4.277660 1.467468 -1.683316 18 6 -5.440042 0.871304 -1.213883 19 1 -4.082648 -1.750761 0.441259 20 1 -2.139485 1.379444 -1.739411 21 1 -6.278777 -0.744568 -0.076882 22 1 -4.332584 2.377468 -2.267784 23 1 -6.402624 1.315986 -1.434395 24 1 1.652180 -1.407445 -1.456627 25 1 2.206546 0.198644 -1.934465 26 6 4.132183 -1.754070 0.092492 27 6 3.823130 -1.169911 -1.289810 28 1 1.664062 5.502134 0.805717 29 1 3.813486 2.036088 -0.477258 30 1 0.120845 1.590245 1.648797 31 1 5.179990 -2.035487 0.193015 32 1 3.529678 -2.651884 0.256635 33 1 4.522145 -0.354500 -1.493417 34 1 4.447194 0.153118 1.084752 35 1 3.635811 -1.028551 2.128575 36 1 3.613777 4.484808 -0.324667 37 1 -0.090975 4.062159 1.783179 38 1 3.942806 -1.907797 -2.082708 39 8 -0.684562 -2.225709 -1.104719 40 8 -1.555335 -1.798540 1.180203 41 6 -0.842411 -3.440134 -0.372108 42 6 -0.910194 -3.064668 1.114108 43 1 -1.764965 -3.934496 -0.691687 44 1 -0.000165 -4.099610 -0.586234 45 1 -1.496684 -3.790618 1.679120 46 1 0.088507 -2.982176 1.543966 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 4.57490 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. Point Number 18 in FORWARD 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 15:34:12 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.113982 -0.141025 0.502338 2 6 0 1.979235 1.659048 0.586489 3 6 0 2.958635 2.476121 0.024203 4 6 0 0.880800 2.232249 1.219291 5 6 0 2.845445 3.855013 0.104386 6 6 0 0.765308 3.614727 1.292979 7 6 0 1.747977 4.424114 0.740370 8 8 0 0.997169 -0.835612 1.202401 9 14 0 -1.287263 -0.958521 -0.217410 10 1 0 -0.434607 0.212584 -0.471401 11 6 0 3.745871 -0.668554 1.099901 12 6 0 2.384907 -0.627092 -1.240469 13 6 0 -2.964438 -0.277506 -0.643813 14 6 0 -4.144849 -0.856857 -0.173081 15 6 0 -3.052772 0.896598 -1.392470 16 6 0 -5.377324 -0.287861 -0.455232 17 6 0 -4.283109 1.468931 -1.685300 18 6 0 -5.445904 0.873978 -1.215322 19 1 0 -4.091052 -1.752603 0.434620 20 1 0 -2.145175 1.378433 -1.743132 21 1 0 -6.285895 -0.742422 -0.080007 22 1 0 -4.337231 2.379833 -2.268417 23 1 0 -6.408002 1.320636 -1.433904 24 1 0 1.650630 -1.409312 -1.448945 25 1 0 2.203391 0.196141 -1.930327 26 6 0 4.139889 -1.752164 0.089766 27 6 0 3.822522 -1.172339 -1.292508 28 1 0 1.660032 5.501325 0.802917 29 1 0 3.815544 2.038160 -0.477392 30 1 0 0.126848 1.587138 1.654243 31 1 0 5.188435 -2.032700 0.185041 32 1 0 3.538857 -2.649793 0.260192 33 1 0 4.520385 -0.357666 -1.502844 34 1 0 4.458376 0.158882 1.073357 35 1 0 3.656043 -1.020540 2.126600 36 1 0 3.610649 4.486522 -0.328238 37 1 0 -0.090528 4.058963 1.784845 38 1 0 3.937472 -1.912765 -2.083753 39 8 0 -0.689217 -2.225062 -1.105847 40 8 0 -1.557689 -1.797734 1.180090 41 6 0 -0.841090 -3.439318 -0.371382 42 6 0 -0.909160 -3.062504 1.114543 43 1 0 -1.761593 -3.938163 -0.689811 44 1 0 0.003990 -4.095196 -0.585340 45 1 0 -1.493501 -3.789437 1.680476 46 1 0 0.089421 -2.976423 1.543739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807070 0.000000 3 C 2.791326 1.393915 0.000000 4 C 2.768969 1.391243 2.409379 0.000000 5 C 4.081878 2.409358 1.385852 2.781404 0.000000 6 C 4.068133 2.407784 2.777931 1.389249 2.407792 7 C 4.585969 2.778984 2.402763 2.405334 1.390248 8 O 1.489904 2.750842 4.025305 3.070114 5.159819 9 Si 3.571387 4.262385 5.466515 4.116506 6.352397 10 H 2.751093 3.006330 4.108931 2.944110 4.935338 11 C 1.816158 2.966872 3.415531 4.078915 4.718525 12 C 1.829491 2.954451 3.399778 4.060614 4.702127 13 C 5.207940 5.450118 6.565935 4.955389 7.168840 14 C 6.335738 6.664168 7.849022 6.061223 8.434627 15 C 5.600206 5.460651 6.374863 4.906959 6.766223 16 C 7.553686 7.680794 8.795321 6.951194 9.224452 17 C 6.949856 6.664393 7.508641 5.973714 7.727396 18 C 7.818725 7.680856 8.645205 6.913713 8.909247 19 H 6.411257 6.964970 8.230956 6.419818 8.925772 20 H 5.048892 4.745170 5.511558 4.319893 5.869673 21 H 8.441489 8.632708 9.789342 7.867551 10.225057 22 H 7.459890 6.969057 7.648205 6.278035 7.706957 23 H 8.860570 8.633786 9.549614 7.810065 9.716774 24 H 2.372920 3.696729 4.356332 4.579638 5.617254 25 H 2.457546 2.919709 3.096593 3.976817 4.235521 26 C 2.621123 4.068357 4.390678 5.270013 5.754671 27 C 2.684062 3.865888 3.973825 5.153065 5.308508 28 H 5.668556 3.861583 3.382991 3.386359 2.145575 29 H 2.933262 2.155829 1.085219 3.395457 2.140214 30 H 2.874393 2.139300 3.386198 1.083418 3.864723 31 H 3.623724 4.908068 5.032628 6.149406 6.337293 32 H 2.895310 4.594018 5.164043 5.640875 6.543516 33 H 3.139819 3.858742 3.577888 5.231086 4.809915 34 H 2.431499 2.938312 2.952887 4.137536 4.147510 35 H 2.406185 3.516223 4.139214 4.371021 5.340173 36 H 4.933970 3.390110 2.142673 3.863763 1.082360 37 H 4.913714 3.388151 3.860394 2.144810 3.389023 38 H 3.626574 4.870599 4.966278 6.118373 6.264802 39 O 3.845438 5.007090 6.056811 5.266768 7.136233 40 O 4.084753 4.981118 6.324484 4.710470 7.245570 41 C 4.513820 5.904666 7.041790 6.136922 8.186829 42 C 4.248438 5.560101 6.842883 5.590112 7.935335 43 H 5.555138 6.852117 7.995837 6.978603 9.087858 44 H 4.612004 6.195652 7.230745 6.637926 8.470857 45 H 5.264300 6.553068 7.862695 6.489276 8.930182 46 H 3.636324 5.096599 6.345992 5.278429 7.505727 6 7 8 9 10 6 C 0.000000 7 C 1.387848 0.000000 8 O 4.457295 5.333096 0.000000 9 Si 5.235353 6.253222 2.692508 0.000000 10 H 4.015894 4.895819 2.439326 1.470721 0.000000 11 C 5.221832 5.482346 2.755681 5.210742 4.552119 12 C 5.199470 5.462974 2.817253 3.826399 3.040753 13 C 5.728146 6.799122 4.406168 1.859709 2.582627 14 C 6.801032 7.965453 5.322852 2.859738 3.872803 15 C 5.401630 6.327683 5.112331 2.817669 2.858502 16 C 7.484542 8.625665 6.609231 4.151499 4.968014 17 C 6.241883 7.140797 6.444461 4.125812 4.226456 18 C 7.237571 8.257126 7.090929 4.652760 5.109204 19 H 7.288981 8.505268 5.226887 2.986125 4.248814 20 H 4.763391 5.531780 4.842777 2.919794 2.429516 21 H 8.401744 9.586929 7.395693 5.005188 5.941616 22 H 6.343848 7.089544 7.130321 4.965233 4.812142 23 H 8.009690 8.993278 8.150833 5.735537 6.151069 24 H 5.791624 6.231488 2.790301 3.217313 2.816798 25 H 4.913707 5.021532 3.511904 4.056105 3.014592 26 C 6.452831 6.655144 3.457559 5.493470 5.010105 27 C 6.240777 6.305285 3.784254 5.226036 4.551414 28 H 2.144748 1.082603 6.384023 7.173369 5.829424 29 H 3.863122 3.383867 4.361594 5.923370 4.625639 30 H 2.156214 3.392883 2.613683 3.461672 2.592873 31 H 7.258444 7.337275 4.476020 6.576511 6.090223 32 H 6.928450 7.312864 3.261777 5.136140 4.951448 33 H 6.139799 5.965206 4.467644 5.978474 5.093231 34 H 5.062593 5.064519 3.603557 5.993917 5.131320 35 H 5.526027 5.933516 2.820985 5.471243 5.000362 36 H 3.388855 2.148340 6.123581 7.324637 5.886521 37 H 1.082466 2.145778 5.047691 5.533204 4.472546 38 H 7.212358 7.274998 4.539212 5.629536 5.121705 39 O 6.478668 7.318468 3.178440 1.658646 2.531692 40 O 5.890993 7.059191 2.730105 1.652397 2.833746 41 C 7.423622 8.353013 3.554613 2.525298 3.675815 42 C 6.886298 7.952977 2.932722 2.518692 3.669690 43 H 8.207487 9.180969 4.562571 3.053919 4.363175 44 H 7.971863 8.796457 3.848027 3.411955 4.331549 45 H 7.750743 8.879944 3.893209 3.414469 4.665620 46 H 6.630457 7.626543 2.350232 3.011451 3.808564 11 12 13 14 15 11 C 0.000000 12 C 2.707633 0.000000 13 C 6.944185 5.393858 0.000000 14 C 7.994962 6.620410 1.396641 0.000000 15 C 7.408318 5.649168 1.395282 2.398780 0.000000 16 C 9.262616 7.809219 2.420266 1.386492 2.772165 17 C 8.763032 7.003830 2.423558 2.777628 1.388180 18 C 9.603562 7.973421 2.794676 2.403081 2.399786 19 H 7.939466 6.783122 2.146668 1.083769 3.381501 20 H 6.854008 4.979603 2.149844 3.385303 1.085754 21 H 10.101187 8.748873 3.400897 2.146121 3.855130 22 H 9.272258 7.435416 3.403726 3.860519 2.148744 23 H 10.652615 9.008125 3.877685 3.384230 3.382173 24 H 3.381623 1.092929 4.819551 5.959917 5.238550 25 H 3.508450 1.089295 5.346580 6.670597 5.329839 26 C 1.532916 2.472909 7.292751 8.337119 7.806878 27 C 2.446077 1.538421 6.876362 8.051811 7.180541 28 H 6.519688 6.500643 7.541462 8.664623 6.945053 29 H 3.133530 3.119707 7.166461 8.475941 7.022414 30 H 4.300322 4.287307 4.279487 5.249726 4.457499 31 H 2.186059 3.444936 8.380754 9.413876 8.887453 32 H 2.161775 2.770362 6.981247 7.902005 7.665361 33 H 2.733278 2.168340 7.534384 8.780874 7.677114 34 H 1.092254 3.204812 7.631335 8.752189 7.939892 35 H 1.089070 3.620462 7.215127 8.134448 7.814568 36 H 5.350951 5.337008 8.125720 9.419316 7.643385 37 H 6.126706 6.102410 5.741316 6.666054 5.373154 38 H 3.423510 2.185072 7.237670 8.371949 7.565310 39 O 5.192114 3.467257 3.030359 3.831897 3.925978 40 O 5.423028 4.772167 2.759829 3.067526 4.014071 41 C 5.557159 4.367034 3.818360 4.198006 4.973362 42 C 5.234552 4.725272 3.882293 4.122201 5.153124 43 H 6.650231 5.334781 3.853487 3.929551 5.053295 44 H 5.346363 4.257430 4.836294 5.279173 5.908745 45 H 6.126010 5.794342 4.460901 4.366389 5.816636 46 H 4.346594 4.305860 4.625537 5.036772 5.787486 16 17 18 19 20 16 C 0.000000 17 C 2.407633 0.000000 18 C 1.390075 1.388143 0.000000 19 H 2.142849 3.861248 3.384798 0.000000 20 H 3.857721 2.140630 3.380514 4.281638 0.000000 21 H 1.083015 3.387950 2.146456 2.470353 4.940605 22 H 3.389104 1.082911 2.146105 4.944092 2.466543 23 H 2.146477 2.144845 1.083012 4.278369 4.274419 24 H 7.185907 6.599198 7.458471 6.052485 4.718708 25 H 7.738049 6.614735 7.712484 7.000756 4.510309 26 C 9.644613 9.190931 10.024336 8.238162 7.256872 27 C 9.280113 8.534158 9.491949 8.120611 6.505606 28 H 9.199022 7.600813 8.716649 9.264453 6.161185 29 H 9.482599 8.207999 9.363454 8.815662 6.129233 30 H 6.185582 5.533014 6.308611 5.516524 4.092408 31 H 10.727986 10.269847 11.113009 9.287067 8.314777 32 H 9.251423 9.051629 9.763198 7.684457 7.249009 33 H 9.953242 8.992845 10.046220 8.936244 6.892131 34 H 9.963792 9.259589 10.190396 8.783762 7.281950 35 H 9.423608 9.151950 9.879427 7.963428 7.374553 36 H 10.178140 8.559141 9.790738 9.941068 6.692656 37 H 7.201600 6.027264 6.915576 7.183425 4.883998 38 H 9.594677 8.897898 9.826895 8.415762 6.924349 39 O 5.114136 5.186271 5.678213 3.764138 3.938416 40 O 4.420815 5.129277 5.290960 2.641153 4.356421 41 C 5.524141 6.137165 6.365616 3.749253 5.176201 42 C 5.488837 6.305281 6.442531 3.507502 5.423649 43 H 5.143271 6.048613 6.083339 3.386354 5.433491 44 H 6.593274 7.109757 7.402088 4.826740 5.993330 45 H 5.648572 6.838188 6.764213 3.528190 6.233190 46 H 6.411673 7.021887 7.285453 4.494912 5.895907 21 22 23 24 25 21 H 0.000000 22 H 4.281928 0.000000 23 H 2.470659 2.471114 0.000000 24 H 8.081285 7.133276 8.508490 0.000000 25 H 8.739140 6.903807 8.698679 1.764866 0.000000 26 C 10.475943 9.720905 11.091514 2.946454 3.409794 27 C 10.189950 8.952759 10.530838 2.190376 2.213851 28 H 10.144047 7.425898 9.358136 7.268279 5.992565 29 H 10.484685 8.354175 10.293233 4.185191 2.846592 30 H 7.039727 5.995300 7.232700 4.574975 4.369902 31 H 11.549689 10.780919 12.179623 3.946465 4.284040 32 H 10.013968 9.681103 10.843167 2.832903 3.831603 33 H 10.906338 9.302546 11.056722 3.056855 2.420311 34 H 10.843522 9.667615 11.212235 4.087135 3.756123 35 H 10.187669 9.735047 10.929012 4.117930 4.477630 36 H 11.195761 8.448149 10.564975 6.313360 4.791078 37 H 8.056895 6.105972 7.600610 6.587189 5.829748 38 H 10.483413 9.323690 10.858454 2.426127 2.734604 39 O 5.879913 5.988708 6.736772 2.501609 3.861239 40 O 5.005743 6.088523 6.331093 4.166054 5.272187 41 C 6.083096 7.048706 7.401123 3.389798 4.991566 42 C 5.976539 7.267402 7.479557 3.982090 5.438564 43 H 5.572606 7.003070 7.056753 4.314469 5.861096 44 H 7.145566 7.975271 8.435932 3.266682 5.006189 45 H 5.945641 7.857510 7.743678 5.034266 6.526082 46 H 6.947803 7.925734 8.339520 3.721474 5.157826 26 27 28 29 30 26 C 0.000000 27 C 1.532188 0.000000 28 H 7.698791 7.321541 0.000000 29 H 3.846222 3.312365 4.275387 0.000000 30 H 5.450048 5.473213 4.289087 4.284129 0.000000 31 H 1.089599 2.188399 8.342238 4.346901 6.393860 32 H 1.093628 2.161993 8.382437 4.753681 5.615760 33 H 2.150770 1.093136 6.915629 2.699691 5.749141 34 H 2.172782 2.788149 6.037017 2.519870 4.597769 35 H 2.217673 3.426523 6.947728 4.020182 4.413425 36 H 6.275032 5.744337 2.472700 2.461444 4.947072 37 H 7.385046 7.221397 2.471650 4.945579 2.484799 38 H 2.188824 1.089731 8.275767 4.266739 6.383008 39 O 4.997339 4.636686 8.298157 6.234010 4.776707 40 O 5.801145 5.954119 7.985753 6.806832 3.810492 41 C 5.279138 5.266587 9.357868 7.190148 5.505027 42 C 5.316019 5.635196 8.946342 7.132591 4.794139 43 H 6.341437 6.260621 10.150847 8.177164 6.292039 44 H 4.801170 4.860491 9.836816 7.222025 6.108989 45 H 6.198058 6.629324 9.850541 8.173325 5.615495 46 H 4.474276 5.023451 8.653777 6.566202 4.565052 31 32 33 34 35 31 H 0.000000 32 H 1.762827 0.000000 33 H 2.470017 3.053775 0.000000 34 H 2.474899 3.065193 2.628208 0.000000 35 H 2.672517 2.480257 3.789374 1.773160 0.000000 36 H 6.727044 7.160893 5.066900 4.627265 6.029596 37 H 8.217979 7.778457 7.181645 6.034018 6.320992 38 H 2.593591 2.489213 1.759425 3.811877 4.313043 39 O 6.020813 4.463526 5.548399 6.076992 5.548051 40 O 6.823161 5.248523 6.798156 6.327146 5.355643 41 C 6.216377 4.495127 6.286669 6.566479 5.684593 42 C 6.253410 4.548087 6.606575 6.260149 5.102446 43 H 7.259411 5.536892 7.276279 7.653924 6.767235 44 H 5.632570 3.911445 5.933698 6.378872 5.490503 45 H 7.068997 5.351693 7.620854 7.168170 5.863754 46 H 5.360655 3.694968 5.981054 5.398070 4.109257 36 37 38 39 40 36 H 0.000000 37 H 4.283297 0.000000 38 H 6.643758 8.176329 0.000000 39 O 8.008675 6.942874 4.739207 0.000000 40 O 8.275182 6.067882 6.392394 2.482410 0.000000 41 C 9.090587 7.838168 5.300682 1.427208 2.369679 42 C 8.916170 7.199636 5.919531 2.383238 1.422860 43 H 9.998352 8.536417 6.206823 2.063442 2.849481 44 H 9.312356 8.492174 4.741364 2.061278 3.291492 45 H 9.928685 7.973494 6.869264 3.295109 2.054602 46 H 8.461613 7.041816 5.394216 2.862015 2.057795 41 42 43 44 45 41 C 0.000000 42 C 1.534469 0.000000 43 H 1.094335 2.179246 0.000000 44 H 1.090923 2.188584 1.775628 0.000000 45 H 2.181364 1.090947 2.390032 2.733110 0.000000 46 H 2.178947 1.090313 3.056132 2.406643 1.784749 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): 0.3051719 0.1590314 0.1177057 Leave Link 202 at Mon Mar 12 15:34:13 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 2284.8018031719 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034840574 Hartrees. Nuclear repulsion after empirical dispersion term = 2284.7983191146 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3755 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.60D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 276 GePol: Fraction of low-weight points (<1% of avg) = 7.35% GePol: Cavity surface area = 408.450 Ang**2 GePol: Cavity volume = 517.858 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0086917109 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2284.7896274037 Hartrees. Leave Link 301 at Mon Mar 12 15:34:13 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= 51337 LenP2D= 109163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.18D-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= 962 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 15:34:17 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 15:34:17 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000042 0.000079 -0.000089 Rot= 1.000000 0.000009 -0.000035 -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= -1555.75708700081 Leave Link 401 at Mon Mar 12 15:34:27 2018, MaxMem= 3087007744 cpu: 114.8 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3518. Iteration 1 A*A^-1 deviation from orthogonality is 1.04D-14 for 1373 744. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-11 for 2738 2580. E= -1556.37193845687 DIIS: error= 3.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37193845687 IErMin= 1 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-05 BMatP= 9.30D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.732 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=1.05D-03 OVMax= 1.69D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 E= -1556.37205922131 Delta-E= -0.000120764442 Rises=F Damp=F DIIS: error= 4.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37205922131 IErMin= 2 ErrMin= 4.62D-05 ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 9.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-01 0.109D+01 Coeff: -0.851D-01 0.109D+01 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=3.00D-04 DE=-1.21D-04 OVMax= 5.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.56D-06 CP: 1.00D+00 1.08D+00 E= -1556.37206397494 Delta-E= -0.000004753622 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37206397494 IErMin= 3 ErrMin= 2.89D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 3.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-01 0.528D+00 0.535D+00 Coeff: -0.626D-01 0.528D+00 0.535D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=2.69D-04 DE=-4.75D-06 OVMax= 2.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.12D+00 8.47D-01 E= -1556.37206564204 Delta-E= -0.000001667107 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37206564204 IErMin= 4 ErrMin= 8.99D-06 ErrMax= 8.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02-0.242D-01 0.208D+00 0.822D+00 Coeff: -0.585D-02-0.242D-01 0.208D+00 0.822D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=8.00D-07 MaxDP=8.30D-05 DE=-1.67D-06 OVMax= 9.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.08D-07 CP: 1.00D+00 1.12D+00 9.49D-01 8.85D-01 E= -1556.37206581739 Delta-E= -0.000000175349 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37206581739 IErMin= 5 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.448D-01 0.561D-01 0.352D+00 0.635D+00 Coeff: 0.137D-02-0.448D-01 0.561D-01 0.352D+00 0.635D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=2.55D-05 DE=-1.75D-07 OVMax= 2.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.12D+00 9.73D-01 9.55D-01 8.10D-01 E= -1556.37206583382 Delta-E= -0.000000016432 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37206583382 IErMin= 6 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.178D-01 0.204D-02 0.615D-01 0.285D+00 0.668D+00 Coeff: 0.123D-02-0.178D-01 0.204D-02 0.615D-01 0.285D+00 0.668D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=5.31D-06 DE=-1.64D-08 OVMax= 1.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.37D-08 CP: 1.00D+00 1.12D+00 9.79D-01 9.63D-01 8.75D-01 CP: 9.56D-01 E= -1556.37206583603 Delta-E= -0.000000002204 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37206583603 IErMin= 7 ErrMin= 4.22D-07 ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.116D-02-0.615D-02-0.223D-01 0.306D-01 0.252D+00 Coeff-Com: 0.747D+00 Coeff: 0.307D-03-0.116D-02-0.615D-02-0.223D-01 0.306D-01 0.252D+00 Coeff: 0.747D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=2.49D-06 DE=-2.20D-09 OVMax= 3.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.12D+00 9.79D-01 9.64D-01 9.02D-01 CP: 1.03D+00 9.94D-01 E= -1556.37206583622 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37206583622 IErMin= 8 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.167D-02-0.247D-02-0.156D-01-0.199D-01 0.202D-01 Coeff-Com: 0.259D+00 0.757D+00 Coeff: -0.218D-04 0.167D-02-0.247D-02-0.156D-01-0.199D-01 0.202D-01 Coeff: 0.259D+00 0.757D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=5.02D-07 DE=-1.90D-10 OVMax= 1.50D-06 Error on total polarization charges = 0.01655 SCF Done: E(RM062X) = -1556.37206584 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0036 KE= 1.550815515539D+03 PE=-8.228595283241D+03 EE= 2.836618074463D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.45 (included in total energy above) Leave Link 502 at Mon Mar 12 15:53:14 2018, MaxMem= 3087007744 cpu: 13452.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 15:53:14 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 0.55135037D+02 Leave Link 801 at Mon Mar 12 15:53:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 15:53:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 15:53:15 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 15:53:15 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 15:53:15 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= 51337 LenP2D= 109163. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 291 Leave Link 701 at Mon Mar 12 15:53:41 2018, MaxMem= 3087007744 cpu: 307.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 15:53:41 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 15:59:06 2018, MaxMem= 3087007744 cpu: 3897.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.97238064D+00 6.50080289D-01-5.28030391D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002482763 -0.000203349 0.001605040 2 6 0.000555583 -0.000067833 0.000365680 3 6 0.000215271 0.000107505 0.000041513 4 6 0.000498848 -0.000249701 0.000443902 5 6 -0.000159359 0.000085624 -0.000218009 6 6 0.000112239 -0.000272425 0.000167294 7 6 -0.000227034 -0.000096564 -0.000154397 8 8 0.002128370 -0.000352030 0.001813420 9 14 -0.002387052 -0.000270717 -0.000427182 10 1 -0.000038068 -0.000003540 0.000107551 11 6 0.001605790 0.000598054 -0.000468821 12 6 -0.000034611 -0.000275911 0.000510311 13 6 -0.000878182 -0.000196154 -0.000653092 14 6 -0.000941369 -0.000119489 -0.000691238 15 6 -0.000757643 -0.000068696 -0.000486131 16 6 -0.000872603 0.000166226 -0.000449305 17 6 -0.000696176 0.000184727 -0.000257218 18 6 -0.000747114 0.000330945 -0.000193480 19 1 -0.000087636 -0.000016897 -0.000071103 20 1 -0.000059278 -0.000009615 -0.000038366 21 1 -0.000076396 0.000020716 -0.000034135 22 1 -0.000048917 0.000023432 -0.000007036 23 1 -0.000056171 0.000046582 0.000003627 24 1 -0.000004724 -0.000015116 0.000084604 25 1 -0.000035384 -0.000030627 0.000050311 26 6 0.000992202 0.000235241 -0.000368555 27 6 -0.000067536 -0.000307841 -0.000340559 28 1 -0.000044091 -0.000016262 -0.000029924 29 1 0.000020600 0.000026500 -0.000001019 30 1 0.000068177 -0.000028362 0.000054954 31 1 0.000072561 0.000032319 -0.000088301 32 1 0.000113246 0.000038329 0.000032041 33 1 -0.000047070 -0.000060225 -0.000095103 34 1 0.000089088 0.000040530 -0.000119992 35 1 0.000218929 0.000098445 -0.000059935 36 1 -0.000038795 0.000012945 -0.000036002 37 1 0.000006394 -0.000034823 0.000017876 38 1 -0.000058294 -0.000041049 0.000010799 39 8 -0.000804312 0.000086083 -0.000191429 40 8 -0.000431189 0.000105793 -0.000008547 41 6 0.000166932 0.000106836 0.000081407 42 6 0.000130263 0.000285610 0.000057153 43 1 0.000052096 -0.000029893 0.000024006 44 1 0.000031565 0.000058587 0.000010132 45 1 0.000037209 0.000015827 0.000013426 46 1 0.000000874 0.000060260 -0.000006169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482763 RMS 0.000509538 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 15:59:06 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 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 2.113982 -0.141025 0.502338 2 6 1.979235 1.659048 0.586489 3 6 2.958635 2.476121 0.024203 4 6 0.880800 2.232249 1.219291 5 6 2.845445 3.855013 0.104386 6 6 0.765308 3.614727 1.292979 7 6 1.747977 4.424114 0.740370 8 8 0.997169 -0.835612 1.202401 9 14 -1.287263 -0.958521 -0.217410 10 1 -0.434607 0.212584 -0.471401 11 6 3.745871 -0.668554 1.099901 12 6 2.384907 -0.627092 -1.240469 13 6 -2.964438 -0.277506 -0.643813 14 6 -4.144849 -0.856857 -0.173081 15 6 -3.052772 0.896598 -1.392470 16 6 -5.377324 -0.287861 -0.455232 17 6 -4.283109 1.468931 -1.685300 18 6 -5.445904 0.873978 -1.215322 19 1 -4.091052 -1.752603 0.434620 20 1 -2.145175 1.378433 -1.743132 21 1 -6.285895 -0.742422 -0.080007 22 1 -4.337231 2.379833 -2.268417 23 1 -6.408002 1.320636 -1.433904 24 1 1.650630 -1.409312 -1.448945 25 1 2.203391 0.196141 -1.930327 26 6 4.139889 -1.752164 0.089766 27 6 3.822522 -1.172339 -1.292508 28 1 1.660032 5.501325 0.802917 29 1 3.815544 2.038160 -0.477392 30 1 0.126848 1.587138 1.654243 31 1 5.188435 -2.032700 0.185041 32 1 3.538857 -2.649793 0.260192 33 1 4.520385 -0.357666 -1.502844 34 1 4.458376 0.158882 1.073357 35 1 3.656043 -1.020540 2.126600 36 1 3.610649 4.486522 -0.328238 37 1 -0.090528 4.058963 1.784845 38 1 3.937472 -1.912765 -2.083753 39 8 -0.689217 -2.225062 -1.105847 40 8 -1.557689 -1.797734 1.180090 41 6 -0.841090 -3.439318 -0.371382 42 6 -0.909160 -3.062504 1.114543 43 1 -1.761593 -3.938163 -0.689811 44 1 0.003990 -4.095196 -0.585340 45 1 -1.493501 -3.789437 1.680476 46 1 0.089421 -2.976423 1.543739 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 4.84403 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. Point Number 19 in FORWARD 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 15:59:06 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.121537 -0.141637 0.507216 2 6 0 1.983664 1.658462 0.589400 3 6 0 2.960377 2.476972 0.024498 4 6 0 0.884821 2.230199 1.222839 5 6 0 2.844129 3.855738 0.102641 6 6 0 0.766173 3.612544 1.294382 7 6 0 1.746185 4.423345 0.739125 8 8 0 1.009550 -0.837628 1.213070 9 14 0 -1.295297 -0.959392 -0.218837 10 1 0 -0.437968 0.210909 -0.459461 11 6 0 3.758498 -0.663943 1.096022 12 6 0 2.384577 -0.629317 -1.236467 13 6 0 -2.971373 -0.278969 -0.648872 14 6 0 -4.152247 -0.857761 -0.178517 15 6 0 -3.058752 0.896103 -1.396245 16 6 0 -5.384193 -0.286625 -0.458838 17 6 0 -4.288596 1.470353 -1.687356 18 6 0 -5.451809 0.876524 -1.216961 19 1 0 -4.099446 -1.754380 0.428019 20 1 0 -2.150899 1.377575 -1.746708 21 1 0 -6.293024 -0.740479 -0.083418 22 1 0 -4.341918 2.382113 -2.269183 23 1 0 -6.413436 1.325040 -1.433765 24 1 0 1.649092 -1.411441 -1.441011 25 1 0 2.200008 0.193357 -1.926207 26 6 0 4.147765 -1.750192 0.086944 27 6 0 3.821867 -1.174812 -1.295242 28 1 0 1.655804 5.500451 0.800033 29 1 0 3.817650 2.040357 -0.477618 30 1 0 0.133080 1.583909 1.659873 31 1 0 5.197095 -2.029584 0.176914 32 1 0 3.548489 -2.647776 0.263665 33 1 0 4.518433 -0.360856 -1.512452 34 1 0 4.469338 0.164637 1.062067 35 1 0 3.676220 -1.012698 2.124463 36 1 0 3.607330 4.488300 -0.331984 37 1 0 -0.090019 4.055604 1.786699 38 1 0 3.932077 -1.917830 -2.084744 39 8 0 -0.693998 -2.224400 -1.106956 40 8 0 -1.560230 -1.797007 1.179979 41 6 0 -0.839790 -3.438463 -0.370645 42 6 0 -0.908163 -3.060318 1.114987 43 1 0 -1.758193 -3.941843 -0.687902 44 1 0 0.008148 -4.090675 -0.584453 45 1 0 -1.490231 -3.788307 1.681864 46 1 0 0.090293 -2.970544 1.543494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807240 0.000000 3 C 2.791734 1.393930 0.000000 4 C 2.768969 1.391253 2.409326 0.000000 5 C 4.082257 2.409431 1.385862 2.781386 0.000000 6 C 4.068232 2.407845 2.777888 1.389270 2.407757 7 C 4.586254 2.779099 2.402774 2.405371 1.390242 8 O 1.489681 2.751059 4.025544 3.070378 5.160079 9 Si 3.587566 4.272936 5.475268 4.123691 6.357961 10 H 2.758590 3.009954 4.113151 2.942352 4.936891 11 C 1.816353 2.966524 3.413284 4.080461 4.717032 12 C 1.829604 2.954396 3.401560 4.058853 4.703202 13 C 5.224282 5.462540 6.575279 4.966835 7.175001 14 C 6.351647 6.676112 7.858185 6.072178 8.440699 15 C 5.615644 5.472654 6.383383 4.918453 6.771271 16 C 7.569034 7.692041 8.803575 6.961536 9.229286 17 C 6.964515 6.675347 7.516072 5.984216 7.731101 18 C 7.833582 7.691594 8.652602 6.923722 8.912892 19 H 6.427118 6.976945 8.240648 6.430515 8.932666 20 H 5.063782 4.757196 5.520053 4.331370 5.874665 21 H 8.456494 8.643562 9.797401 7.877353 10.229731 22 H 7.473550 6.979123 7.654638 6.287773 7.709500 23 H 8.874926 8.643822 9.556246 7.819297 9.719438 24 H 2.373014 3.695783 4.357401 4.576216 5.617308 25 H 2.457626 2.919181 3.098114 3.974284 4.236053 26 C 2.621007 4.068749 4.391208 5.270729 5.755533 27 C 2.684665 3.867597 3.977361 5.153744 5.311918 28 H 5.668844 3.861701 3.383015 3.386403 2.145589 29 H 2.933904 2.155894 1.085205 3.395450 2.140105 30 H 2.874037 2.139190 3.386093 1.083423 3.864708 31 H 3.623879 4.908968 5.033407 6.151051 6.338688 32 H 2.894174 4.593307 5.163925 5.640017 6.543527 33 H 3.142009 3.862704 3.583716 5.234360 4.815753 34 H 2.431837 2.938282 2.949645 4.140189 4.145603 35 H 2.406507 3.515147 4.135225 4.372782 5.336835 36 H 4.934385 3.390166 2.142678 3.863748 1.082363 37 H 4.913745 3.388211 3.860356 2.144843 3.388986 38 H 3.626454 4.872086 4.970652 6.118171 6.269160 39 O 3.856253 5.012396 6.061150 5.269162 7.137895 40 O 4.092465 4.984801 6.327553 4.711529 7.246555 41 C 4.517650 5.905271 7.042001 6.135732 8.185391 42 C 4.250549 5.559298 6.842248 5.587128 7.933245 43 H 5.560772 6.855393 7.998350 6.980728 9.088927 44 H 4.610104 6.191379 7.226373 6.632368 8.465244 45 H 5.265252 6.552001 7.861838 6.486447 8.928160 46 H 3.633531 5.091448 6.341937 5.270847 7.500520 6 7 8 9 10 6 C 0.000000 7 C 1.387851 0.000000 8 O 4.457564 5.333394 0.000000 9 Si 5.238519 6.256369 2.716155 0.000000 10 H 4.012111 4.894052 2.447877 1.470549 0.000000 11 C 5.223188 5.482452 2.756915 5.230390 4.560178 12 C 5.197865 5.462591 2.816793 3.832230 3.045731 13 C 5.734924 6.803943 4.430200 1.859338 2.587275 14 C 6.807636 7.970172 5.346126 2.859041 3.875158 15 C 5.408195 6.331561 5.134728 2.817610 2.866280 16 C 7.490280 8.629092 6.631654 4.150818 4.971185 17 C 6.247434 7.143287 6.466035 4.125536 4.233351 18 C 7.242647 8.259377 7.112842 4.652250 5.114239 19 H 7.295800 8.510727 5.249627 2.985579 4.249283 20 H 4.769971 5.535643 4.863728 2.920250 2.439723 21 H 8.407104 9.590126 7.417406 5.004352 5.943755 22 H 6.348665 7.090947 7.150596 4.965025 4.819755 23 H 8.013878 8.994462 8.172123 5.734983 6.156035 24 H 5.788121 6.229538 2.789699 3.219857 2.819802 25 H 4.911101 5.020234 3.512147 4.057228 3.018372 26 C 6.453836 6.656237 3.456779 5.508701 5.017313 27 C 6.241970 6.307651 3.783444 5.233586 4.556858 28 H 2.144765 1.082606 6.384316 7.174723 5.826616 29 H 3.863065 3.383795 4.361955 5.933606 4.632224 30 H 2.156327 3.392974 2.613748 3.469609 2.588977 31 H 7.260538 7.339288 4.475479 6.591895 6.097436 32 H 6.927861 7.312668 3.259481 5.152253 4.958512 33 H 6.143751 5.970221 4.468561 5.985911 5.099178 34 H 5.065122 5.065220 3.605200 6.011253 5.137981 35 H 5.527230 5.932517 2.823547 5.496351 5.010033 36 H 3.388833 2.148339 6.123820 7.329795 5.888698 37 H 1.082471 2.145760 5.047953 5.533990 4.466317 38 H 7.212937 7.277558 4.536912 5.632552 5.125463 39 O 6.478305 7.318130 3.194954 1.658482 2.532890 40 O 5.889693 7.058294 2.743223 1.651810 2.824706 41 C 7.420790 8.350262 3.562661 2.525139 3.672501 42 C 6.882054 7.949342 2.937277 2.518502 3.660724 43 H 8.207962 9.181146 4.572772 3.054393 4.363546 44 H 7.965186 8.789833 3.849182 3.411389 4.326461 45 H 7.746877 8.876619 3.895534 3.413712 4.656851 46 H 6.622380 7.619618 2.345964 3.011711 3.796385 11 12 13 14 15 11 C 0.000000 12 C 2.707280 0.000000 13 C 6.963047 5.399463 0.000000 14 C 8.015104 6.625821 1.396674 0.000000 15 C 7.424287 5.655286 1.395348 2.398881 0.000000 16 C 9.281636 7.815109 2.420305 1.386531 2.772229 17 C 8.778277 7.010218 2.423562 2.777643 1.388174 18 C 9.620430 7.979779 2.794719 2.403117 2.399843 19 H 7.961317 6.788139 2.146877 1.083790 3.381722 20 H 6.868034 4.985830 2.150014 3.385461 1.085743 21 H 10.120772 8.754578 3.400897 2.146096 3.855182 22 H 9.285462 7.441837 3.403698 3.860524 2.148665 23 H 10.668838 9.014625 3.877718 3.384264 3.382203 24 H 3.383029 1.092929 4.822724 5.962883 5.243144 25 H 3.506811 1.089311 5.347696 6.671612 5.331910 26 C 1.532875 2.473178 7.306712 8.352071 7.818990 27 C 2.446047 1.538449 6.882473 8.058169 7.186224 28 H 6.519868 6.500192 7.543990 8.667057 6.946273 29 H 3.129390 3.123573 7.176311 8.485741 7.031224 30 H 4.302839 4.284436 4.293978 5.263597 4.472217 31 H 2.186160 3.445091 8.394667 9.429193 8.899072 32 H 2.161600 2.771149 6.996611 7.918397 7.679194 33 H 2.733770 2.168313 7.539871 8.786750 7.681613 34 H 1.092241 3.203100 7.647762 8.770180 7.953017 35 H 1.089078 3.620936 7.240182 8.161655 7.835736 36 H 5.348613 5.338841 8.130597 9.424169 7.646776 37 H 6.128804 6.100134 5.746541 6.671201 5.378379 38 H 3.423395 2.185085 7.239144 8.373394 7.567294 39 O 5.207001 3.469681 3.030013 3.832648 3.925976 40 O 5.438727 4.771186 2.764138 3.073474 4.016882 41 C 5.567166 4.363197 3.821447 4.203487 4.976354 42 C 5.246017 4.720301 3.886378 4.128982 5.156024 43 H 6.660398 5.332569 3.858753 3.937325 5.059538 44 H 5.350852 4.248945 4.838470 5.284448 5.910400 45 H 6.136287 5.788783 4.465598 4.374408 5.820542 46 H 4.356188 4.298054 4.628698 5.042650 5.788740 16 17 18 19 20 16 C 0.000000 17 C 2.407605 0.000000 18 C 1.390050 1.388152 0.000000 19 H 2.142754 3.861281 3.384746 0.000000 20 H 3.857767 2.140532 3.380486 4.281988 0.000000 21 H 1.083003 3.387938 2.146454 2.470091 4.940636 22 H 3.389079 1.082900 2.146119 4.944115 2.466301 23 H 2.146459 2.144847 1.083004 4.278273 4.274332 24 H 7.190061 6.604662 7.463764 6.054467 4.723557 25 H 7.739746 6.617383 7.714923 7.001370 4.512758 26 C 9.659096 9.202839 10.037511 8.254262 7.267625 27 C 9.286550 8.539922 9.498167 8.127283 6.510948 28 H 9.199814 7.600309 8.715912 9.267895 6.162385 29 H 9.491529 8.215814 9.371446 8.826133 6.137870 30 H 6.199043 5.546896 6.321989 5.529549 4.106571 31 H 10.742707 10.281216 11.125983 9.304003 8.324787 32 H 9.267678 9.065615 9.778461 7.701693 7.261411 33 H 9.958796 8.997093 10.051076 8.942884 6.896159 34 H 9.980424 9.271765 10.204406 8.803903 7.293009 35 H 9.449430 9.172449 9.902282 7.993060 7.392882 36 H 10.181527 8.560999 9.792656 9.947013 6.695914 37 H 7.205947 6.031636 6.919343 7.188702 4.889175 38 H 9.596733 8.900402 9.829484 8.417010 6.926511 39 O 5.115952 5.187408 5.680194 3.764857 3.937775 40 O 4.426022 5.132372 5.295043 2.648562 4.358023 41 C 5.531135 6.142024 6.372290 3.754911 5.177526 42 C 5.495921 6.309314 6.448366 3.515919 5.424813 43 H 5.153733 6.057534 6.094208 3.392896 5.437969 44 H 6.600297 7.113609 7.408391 4.832773 5.992836 45 H 5.657501 6.843683 6.771849 3.537936 6.235217 46 H 6.417379 7.023862 7.289372 4.503027 5.895296 21 22 23 24 25 21 H 0.000000 22 H 4.281935 0.000000 23 H 2.470689 2.471136 0.000000 24 H 8.085199 7.139266 8.514266 0.000000 25 H 8.740681 6.906886 8.701415 1.764738 0.000000 26 C 10.490882 9.731495 11.104439 2.948350 3.409387 27 C 10.196479 8.958106 10.537072 2.190479 2.213692 28 H 10.144632 7.424068 9.356097 7.266125 5.991142 29 H 10.493530 8.360924 10.300535 4.188756 2.850717 30 H 7.052422 6.008345 7.245307 4.570109 4.366440 31 H 11.565137 10.790701 12.192301 3.948178 4.283353 32 H 10.030635 9.694000 10.858383 2.835869 3.832229 33 H 10.912096 9.306038 11.061383 3.056460 2.419388 34 H 10.860930 9.677430 11.225439 4.086956 3.752395 35 H 10.214435 9.752918 10.951126 4.120783 4.476796 36 H 11.199059 8.448627 10.565789 6.314395 4.792561 37 H 8.060833 6.109779 7.603484 6.582644 5.826393 38 H 10.485425 9.326442 10.861381 2.425457 2.735380 39 O 5.882070 5.989830 6.739236 2.502511 3.859014 40 O 5.011164 6.090941 6.335017 4.161490 5.267764 41 C 6.090925 7.053258 7.408556 3.383642 4.985004 42 C 5.984526 7.270718 7.485689 3.973849 5.431021 43 H 5.583800 7.012026 7.068780 4.310417 5.856674 44 H 7.153993 7.978620 8.443224 3.256483 4.995747 45 H 5.955862 7.862378 7.751865 5.025653 6.518412 46 H 6.954622 7.926660 8.343537 3.710516 5.147815 26 27 28 29 30 26 C 0.000000 27 C 1.532224 0.000000 28 H 7.700012 7.324011 0.000000 29 H 3.846553 3.317504 4.275304 0.000000 30 H 5.450508 5.472696 4.289209 4.284072 0.000000 31 H 1.089609 2.188408 8.344485 4.346918 6.395370 32 H 1.093626 2.162070 8.382335 4.754002 5.614409 33 H 2.150748 1.093118 6.920776 2.706991 5.751268 34 H 2.172750 2.787516 6.037843 2.512698 4.601613 35 H 2.217597 3.426642 6.946748 4.013972 4.417246 36 H 6.275855 5.748454 2.472724 2.461274 4.947060 37 H 7.386153 7.222082 2.471637 4.945527 2.484981 38 H 2.188801 1.089741 8.278541 4.273545 6.380965 39 O 5.009285 4.640057 8.296475 6.240127 4.779396 40 O 5.811895 5.956578 7.983742 6.811358 3.811587 41 C 5.285391 5.264034 9.354285 7.191708 5.503972 42 C 5.323130 5.633607 8.942029 7.133484 4.790609 43 H 6.346972 6.257987 10.150184 8.180524 6.294673 44 H 4.802610 4.853034 9.829611 7.218952 6.103566 45 H 6.203602 6.626606 9.846633 8.173757 5.612160 46 H 4.480388 5.020730 8.646463 6.564086 4.556141 31 32 33 34 35 31 H 0.000000 32 H 1.762835 0.000000 33 H 2.469654 3.053749 0.000000 34 H 2.475425 3.065138 2.628060 0.000000 35 H 2.672090 2.480396 3.789640 1.773087 0.000000 36 H 6.728234 7.161134 5.073256 4.623906 6.024937 37 H 8.220371 7.777768 7.185217 6.037587 6.323475 38 H 2.593811 2.488972 1.759403 3.811527 4.313021 39 O 6.032516 4.478453 5.550374 6.088694 5.568581 40 O 6.835326 5.259511 6.801607 6.341738 5.378439 41 C 6.223243 4.503835 6.283784 6.574331 5.701250 42 C 6.262314 4.555951 6.605942 6.270618 5.121363 43 H 7.265031 5.544454 7.273196 7.662096 6.783962 44 H 5.634976 3.916028 5.925825 6.381295 5.501538 45 H 7.076604 5.357313 7.619391 7.178188 5.881507 46 H 5.369579 3.701522 5.979774 5.407140 4.126689 36 37 38 39 40 36 H 0.000000 37 H 4.283274 0.000000 38 H 6.649521 8.176016 0.000000 39 O 8.010141 6.940928 4.738208 0.000000 40 O 8.276159 6.064874 6.390497 2.482559 0.000000 41 C 9.089112 7.834369 5.293503 1.427360 2.370200 42 C 8.914317 7.194227 5.913669 2.383623 1.423155 43 H 9.999142 8.536136 6.198949 2.063426 2.851051 44 H 9.306808 8.484919 4.729624 2.061310 3.291495 45 H 9.926880 7.968597 6.862029 3.295043 2.054766 46 H 8.457029 7.032668 5.388100 2.862993 2.057561 41 42 43 44 45 41 C 0.000000 42 C 1.534527 0.000000 43 H 1.094307 2.179461 0.000000 44 H 1.090914 2.188460 1.775616 0.000000 45 H 2.181343 1.090927 2.389805 2.733634 0.000000 46 H 2.178975 1.090225 3.056052 2.406158 1.784920 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): 0.3050841 0.1585676 0.1174663 Leave Link 202 at Mon Mar 12 15:59:07 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 2283.2846511816 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034802038 Hartrees. Nuclear repulsion after empirical dispersion term = 2283.2811709778 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3755 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 271 GePol: Fraction of low-weight points (<1% of avg) = 7.22% GePol: Cavity surface area = 408.783 Ang**2 GePol: Cavity volume = 518.316 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0087021750 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2283.2724688028 Hartrees. Leave Link 301 at Mon Mar 12 15:59:07 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= 51317 LenP2D= 109112. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.19D-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= 962 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 15:59:11 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 15:59:11 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000041 0.000075 -0.000094 Rot= 1.000000 0.000010 -0.000035 -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= -1555.75763260651 Leave Link 401 at Mon Mar 12 15:59:21 2018, MaxMem= 3087007744 cpu: 114.7 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.40D-14 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 7.83D-15 for 1630 1385. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3258. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-10 for 2645 2579. Iteration 2 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2038. Iteration 2 A*A^-1 deviation from orthogonality is 1.15D-14 for 2426 381. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 1986. Iteration 2 A^-1*A deviation from orthogonality is 9.03D-16 for 2426 381. E= -1556.37233810788 DIIS: error= 3.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37233810788 IErMin= 1 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-05 BMatP= 9.15D-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= 0.732 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=9.93D-04 OVMax= 1.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 1.00D+00 E= -1556.37245674931 Delta-E= -0.000118641434 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37245674931 IErMin= 2 ErrMin= 4.68D-05 ErrMax= 4.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 9.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-01 0.109D+01 Coeff: -0.883D-01 0.109D+01 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=2.95D-04 DE=-1.19D-04 OVMax= 5.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 1.00D+00 1.08D+00 E= -1556.37246148487 Delta-E= -0.000004735555 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37246148487 IErMin= 3 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-01 0.517D+00 0.544D+00 Coeff: -0.618D-01 0.517D+00 0.544D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.52D-04 DE=-4.74D-06 OVMax= 2.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.12D+00 8.53D-01 E= -1556.37246293666 Delta-E= -0.000001451789 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37246293666 IErMin= 4 ErrMin= 9.27D-06 ErrMax= 9.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02-0.256D-01 0.222D+00 0.809D+00 Coeff: -0.560D-02-0.256D-01 0.222D+00 0.809D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=7.89D-07 MaxDP=8.59D-05 DE=-1.45D-06 OVMax= 8.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 1.00D+00 1.12D+00 9.53D-01 8.63D-01 E= -1556.37246311042 Delta-E= -0.000000173758 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37246311042 IErMin= 5 ErrMin= 2.01D-06 ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.447D-01 0.611D-01 0.346D+00 0.637D+00 Coeff: 0.143D-02-0.447D-01 0.611D-01 0.346D+00 0.637D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=2.49D-05 DE=-1.74D-07 OVMax= 2.60D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.12D+00 9.77D-01 9.32D-01 8.04D-01 E= -1556.37246312576 Delta-E= -0.000000015349 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37246312576 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.177D-01 0.339D-02 0.625D-01 0.285D+00 0.666D+00 Coeff: 0.122D-02-0.177D-01 0.339D-02 0.625D-01 0.285D+00 0.666D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=4.98D-06 DE=-1.53D-08 OVMax= 1.00D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.12D+00 9.83D-01 9.40D-01 8.68D-01 CP: 9.53D-01 E= -1556.37246312780 Delta-E= -0.000000002037 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37246312780 IErMin= 7 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.109D-02-0.650D-02-0.218D-01 0.299D-01 0.255D+00 Coeff-Com: 0.744D+00 Coeff: 0.297D-03-0.109D-02-0.650D-02-0.218D-01 0.299D-01 0.255D+00 Coeff: 0.744D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.39D-06 DE=-2.04D-09 OVMax= 3.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.12D+00 9.84D-01 9.40D-01 8.94D-01 CP: 1.03D+00 9.85D-01 E= -1556.37246312798 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37246312798 IErMin= 8 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-04 0.167D-02-0.274D-02-0.154D-01-0.200D-01 0.214D-01 Coeff-Com: 0.257D+00 0.758D+00 Coeff: -0.240D-04 0.167D-02-0.274D-02-0.154D-01-0.200D-01 0.214D-01 Coeff: 0.257D+00 0.758D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=8.28D-09 MaxDP=4.74D-07 DE=-1.78D-10 OVMax= 1.41D-06 Error on total polarization charges = 0.01654 SCF Done: E(RM062X) = -1556.37246313 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0036 KE= 1.550813086775D+03 PE=-8.225558028407D+03 EE= 2.835100009701D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.46 (included in total energy above) Leave Link 502 at Mon Mar 12 16:18:12 2018, MaxMem= 3087007744 cpu: 13492.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 16:18:12 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 0.54995512D+02 Leave Link 801 at Mon Mar 12 16:18:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 16:18:12 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 16:18:12 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 16:18:13 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 16:18:13 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= 51317 LenP2D= 109112. LDataN: DoStor=T MaxTD1= 7 Len= 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 Mon Mar 12 16:18:38 2018, MaxMem= 3087007744 cpu: 308.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 16:18:39 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 Mon Mar 12 16:24:03 2018, MaxMem= 3087007744 cpu: 3893.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.93844553D+00 6.49150471D-01-5.44713154D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002406132 -0.000194942 0.001537174 2 6 0.000553203 -0.000065662 0.000356241 3 6 0.000211719 0.000109252 0.000035766 4 6 0.000499826 -0.000250298 0.000444574 5 6 -0.000164457 0.000084711 -0.000219465 6 6 0.000115266 -0.000275368 0.000176271 7 6 -0.000230499 -0.000100068 -0.000149857 8 8 0.002011801 -0.000307005 0.001722783 9 14 -0.002228003 -0.000218995 -0.000368333 10 1 -0.000046657 -0.000013776 0.000097502 11 6 0.001535458 0.000560728 -0.000458029 12 6 -0.000040811 -0.000285832 0.000498057 13 6 -0.000838415 -0.000170148 -0.000604591 14 6 -0.000902441 -0.000108629 -0.000661587 15 6 -0.000729977 -0.000054691 -0.000454032 16 6 -0.000842067 0.000148217 -0.000453855 17 6 -0.000675191 0.000172912 -0.000257077 18 6 -0.000723545 0.000301879 -0.000212179 19 1 -0.000083926 -0.000015665 -0.000067792 20 1 -0.000057413 -0.000007308 -0.000035647 21 1 -0.000074209 0.000017768 -0.000035831 22 1 -0.000047748 0.000021940 -0.000008243 23 1 -0.000056544 0.000043076 -0.000000700 24 1 -0.000002975 -0.000016690 0.000084628 25 1 -0.000036417 -0.000033578 0.000049525 26 6 0.000975478 0.000233277 -0.000369419 27 6 -0.000069707 -0.000300225 -0.000330425 28 1 -0.000044557 -0.000017086 -0.000029417 29 1 0.000020009 0.000026161 -0.000002233 30 1 0.000068635 -0.000028151 0.000054530 31 1 0.000070611 0.000034645 -0.000087349 32 1 0.000114323 0.000035792 0.000029253 33 1 -0.000047413 -0.000057101 -0.000092761 34 1 0.000085958 0.000042003 -0.000114999 35 1 0.000210000 0.000092808 -0.000057166 36 1 -0.000040047 0.000012526 -0.000036020 37 1 0.000007068 -0.000035320 0.000019089 38 1 -0.000056236 -0.000040994 0.000010314 39 8 -0.000793264 0.000084779 -0.000179040 40 8 -0.000448058 0.000085609 -0.000003679 41 6 0.000157386 0.000107773 0.000077908 42 6 0.000120455 0.000278035 0.000055624 43 1 0.000050883 -0.000028308 0.000023480 44 1 0.000029612 0.000058223 0.000009792 45 1 0.000037189 0.000015535 0.000012837 46 1 -0.000000434 0.000058193 -0.000005624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406132 RMS 0.000487377 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 16:24:04 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 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 2.121537 -0.141637 0.507216 2 6 1.983664 1.658462 0.589400 3 6 2.960377 2.476972 0.024498 4 6 0.884821 2.230199 1.222839 5 6 2.844129 3.855738 0.102641 6 6 0.766173 3.612544 1.294382 7 6 1.746185 4.423345 0.739125 8 8 1.009550 -0.837628 1.213070 9 14 -1.295297 -0.959392 -0.218837 10 1 -0.437968 0.210909 -0.459461 11 6 3.758498 -0.663943 1.096022 12 6 2.384577 -0.629317 -1.236467 13 6 -2.971373 -0.278969 -0.648872 14 6 -4.152247 -0.857761 -0.178517 15 6 -3.058752 0.896103 -1.396245 16 6 -5.384193 -0.286625 -0.458838 17 6 -4.288596 1.470353 -1.687356 18 6 -5.451809 0.876524 -1.216961 19 1 -4.099446 -1.754380 0.428019 20 1 -2.150899 1.377575 -1.746708 21 1 -6.293024 -0.740479 -0.083418 22 1 -4.341918 2.382113 -2.269183 23 1 -6.413436 1.325040 -1.433765 24 1 1.649092 -1.411441 -1.441011 25 1 2.200008 0.193357 -1.926207 26 6 4.147765 -1.750192 0.086944 27 6 3.821867 -1.174812 -1.295242 28 1 1.655804 5.500451 0.800033 29 1 3.817650 2.040357 -0.477618 30 1 0.133080 1.583909 1.659873 31 1 5.197095 -2.029584 0.176914 32 1 3.548489 -2.647776 0.263665 33 1 4.518433 -0.360856 -1.512452 34 1 4.469338 0.164637 1.062067 35 1 3.676220 -1.012698 2.124463 36 1 3.607330 4.488300 -0.331984 37 1 -0.090019 4.055604 1.786699 38 1 3.932077 -1.917830 -2.084744 39 8 -0.693998 -2.224400 -1.106956 40 8 -1.560230 -1.797007 1.179979 41 6 -0.839790 -3.438463 -0.370645 42 6 -0.908163 -3.060318 1.114987 43 1 -1.758193 -3.941843 -0.687902 44 1 0.008148 -4.090675 -0.584453 45 1 -1.490231 -3.788307 1.681864 46 1 0.090293 -2.970544 1.543494 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 5.11316 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. Point Number 20 in FORWARD 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 16:24:04 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 2.129145 -0.142256 0.512085 2 6 0 1.988257 1.657856 0.592365 3 6 0 2.962166 2.477866 0.024748 4 6 0 0.889025 2.228049 1.226546 5 6 0 2.842710 3.856486 0.100807 6 6 0 0.767095 3.610236 1.295924 7 6 0 1.744292 4.422514 0.737867 8 8 0 1.021738 -0.839423 1.223594 9 14 0 -1.303120 -0.960144 -0.220097 10 1 0 -0.441450 0.209145 -0.448194 11 6 0 3.771108 -0.659434 1.092080 12 6 0 2.384189 -0.631727 -1.232378 13 6 0 -2.978263 -0.280276 -0.653729 14 6 0 -4.159648 -0.858608 -0.183945 15 6 0 -3.064767 0.895702 -1.399915 16 6 0 -5.391097 -0.285491 -0.462644 17 6 0 -4.294143 1.471732 -1.689500 18 6 0 -5.457782 0.878942 -1.218832 19 1 0 -4.107863 -1.756096 0.421429 20 1 0 -2.156686 1.376888 -1.750150 21 1 0 -6.300189 -0.738750 -0.087167 22 1 0 -4.346669 2.384316 -2.270091 23 1 0 -6.418954 1.329205 -1.434004 24 1 0 1.647583 -1.413881 -1.432754 25 1 0 2.196339 0.190255 -1.922083 26 6 0 4.155838 -1.748163 0.083998 27 6 0 3.821174 -1.177310 -1.298020 28 1 0 1.651355 5.499501 0.797077 29 1 0 3.819801 2.042690 -0.477971 30 1 0 0.139586 1.580534 1.665732 31 1 0 5.206011 -2.026120 0.168578 32 1 0 3.558637 -2.645862 0.267017 33 1 0 4.516278 -0.364027 -1.522245 34 1 0 4.480100 0.170407 1.050757 35 1 0 3.696500 -1.004996 2.122209 36 1 0 3.603787 4.490158 -0.335933 37 1 0 -0.089443 4.052049 1.788771 38 1 0 3.926627 -1.922955 -2.085711 39 8 0 -0.698909 -2.223714 -1.108026 40 8 0 -1.562975 -1.796368 1.179892 41 6 0 -0.838518 -3.437560 -0.369899 42 6 0 -0.907217 -3.058112 1.115443 43 1 0 -1.754767 -3.945533 -0.685968 44 1 0 0.012310 -4.086033 -0.583566 45 1 0 -1.486889 -3.787236 1.683278 46 1 0 0.091106 -2.964561 1.543249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807401 0.000000 3 C 2.792214 1.393953 0.000000 4 C 2.768880 1.391264 2.409282 0.000000 5 C 4.082679 2.409501 1.385875 2.781363 0.000000 6 C 4.068265 2.407908 2.777857 1.389288 2.407721 7 C 4.586526 2.779213 2.402793 2.405403 1.390236 8 O 1.489510 2.751184 4.025780 3.070343 5.160248 9 Si 3.603537 4.283360 5.483843 4.130720 6.363239 10 H 2.766510 3.014133 4.117690 2.941239 4.938644 11 C 1.816565 2.966160 3.411192 4.081916 4.715727 12 C 1.829694 2.954427 3.403527 4.057110 4.704432 13 C 5.240590 5.474981 6.584556 4.978257 7.180936 14 C 6.367616 6.688197 7.867391 6.083259 8.446669 15 C 5.631148 5.484807 6.391935 4.930104 6.776186 16 C 7.584501 7.703538 8.811963 6.972172 9.234123 17 C 6.979296 6.686561 7.523628 5.995046 7.734787 18 C 7.848592 7.702639 8.660172 6.934114 8.916579 19 H 6.443056 6.989060 8.250400 6.441313 8.939482 20 H 5.078765 4.769368 5.528568 4.342989 5.879490 21 H 8.471634 8.654699 9.805630 7.887493 10.234458 22 H 7.487339 6.989469 7.661208 6.297887 7.712043 23 H 8.889458 8.654212 9.563096 7.828986 9.722203 24 H 2.373043 3.694960 4.358685 4.572848 5.617553 25 H 2.457693 2.918835 3.099968 3.971843 4.236877 26 C 2.621007 4.069129 4.391774 5.271408 5.756447 27 C 2.685290 3.869277 3.980945 5.154357 5.315375 28 H 5.669120 3.861819 3.383045 3.386442 2.145604 29 H 2.934709 2.155984 1.085191 3.395465 2.139987 30 H 2.873543 2.139083 3.385999 1.083429 3.864690 31 H 3.624092 4.909706 5.034026 6.152529 6.339940 32 H 2.893363 4.592813 5.164016 5.639373 6.543753 33 H 3.144214 3.866584 3.589541 5.237525 4.821603 34 H 2.432060 2.938012 2.946385 4.142537 4.143746 35 H 2.406953 3.514157 4.131455 4.374552 5.333764 36 H 4.934872 3.390223 2.142682 3.863730 1.082367 37 H 4.913680 3.388272 3.860330 2.144871 3.388951 38 H 3.626344 4.873559 4.975082 6.117917 6.273570 39 O 3.867185 5.017845 6.065600 5.271618 7.139550 40 O 4.100464 4.988797 6.330903 4.712792 7.247706 41 C 4.521499 5.905918 7.042245 6.134506 8.183894 42 C 4.252735 5.558573 6.841695 5.584114 7.931148 43 H 5.566419 6.858741 8.000914 6.982869 9.089956 44 H 4.608126 6.187038 7.221944 6.626671 8.459500 45 H 5.266239 6.551011 7.861063 6.483612 8.926148 46 H 3.630745 5.086266 6.337889 5.263095 7.495242 6 7 8 9 10 6 C 0.000000 7 C 1.387853 0.000000 8 O 4.457527 5.333479 0.000000 9 Si 5.241420 6.259187 2.739303 0.000000 10 H 4.008734 4.892513 2.456682 1.470286 0.000000 11 C 5.224531 5.482668 2.758393 5.249765 4.568645 12 C 5.196302 5.462297 2.816240 3.837814 3.050614 13 C 5.741510 6.808472 4.453873 1.859129 2.591756 14 C 6.814204 7.974741 5.369198 2.858560 3.877489 15 C 5.414741 6.335264 5.156838 2.817718 2.873835 16 C 7.496171 8.632515 6.653922 4.150366 4.974322 17 C 6.253167 7.145763 6.487383 4.125456 4.240072 18 C 7.247970 8.261686 7.134592 4.651981 5.119190 19 H 7.302566 8.516047 5.272244 2.985243 4.249824 20 H 4.776495 5.539286 4.884421 2.920848 2.449642 21 H 8.412677 9.593383 7.439008 5.003737 5.945896 22 H 6.353733 7.092381 7.170643 4.964985 4.827154 23 H 8.018412 8.995787 8.193270 5.734671 6.160919 24 H 5.784695 6.227717 2.788883 3.222276 2.822699 25 H 4.908623 5.019133 3.512152 4.057880 3.021694 26 C 6.454827 6.657354 3.456454 5.523919 5.024872 27 C 6.243120 6.310016 3.782797 5.240942 4.562283 28 H 2.144781 1.082609 6.384379 7.175693 5.823950 29 H 3.863019 3.383720 4.362460 5.943722 4.639076 30 H 2.156436 3.393061 2.613402 3.477469 2.585922 31 H 7.262465 7.341149 4.475428 6.607281 6.104968 32 H 6.927490 7.312694 3.257932 5.168714 4.966214 33 H 6.147619 5.975198 4.469613 5.993024 5.105015 34 H 5.067439 5.065863 3.606924 6.028172 5.144901 35 H 5.528520 5.931727 2.826531 5.521287 5.020333 36 H 3.388811 2.148335 6.124013 7.334640 5.890977 37 H 1.082476 2.145746 5.047836 5.534495 4.460474 38 H 7.213481 7.280121 4.534746 5.635404 5.129075 39 O 6.477895 7.317711 3.211438 1.658342 2.533864 40 O 5.888468 7.057471 2.756518 1.651292 2.816126 41 C 7.417843 8.347384 3.570726 2.525052 3.669094 42 C 6.877700 7.945617 2.941962 2.518309 3.651968 43 H 8.208369 9.181227 4.582938 3.055089 4.363793 44 H 7.958313 8.783014 3.850357 3.410814 4.321201 45 H 7.742937 8.873236 3.897963 3.413071 4.648352 46 H 6.614082 7.612525 2.341893 3.011801 3.784425 11 12 13 14 15 11 C 0.000000 12 C 2.706920 0.000000 13 C 6.981806 5.405020 0.000000 14 C 8.035223 6.631175 1.396723 0.000000 15 C 7.440274 5.661469 1.395422 2.398948 0.000000 16 C 9.300699 7.820961 2.420394 1.386579 2.772274 17 C 8.793596 7.016667 2.423612 2.777637 1.388177 18 C 9.637393 7.986164 2.794843 2.403170 2.399915 19 H 7.983146 6.793086 2.147092 1.083810 3.381919 20 H 6.882123 4.992211 2.150191 3.385601 1.085733 21 H 10.140412 8.760216 3.400939 2.146078 3.855217 22 H 9.298759 7.448343 3.403706 3.860510 2.148593 23 H 10.685184 9.021155 3.877837 3.384323 3.382256 24 H 3.384278 1.092933 4.826011 5.965885 5.247999 25 H 3.505288 1.089328 5.348516 6.672317 5.333813 26 C 1.532833 2.473462 7.320815 8.367223 7.831294 27 C 2.446075 1.538472 6.888550 8.064506 7.191937 28 H 6.520188 6.499822 7.546126 8.669239 6.947197 29 H 3.125525 3.127718 7.186148 8.495621 7.040088 30 H 4.305169 4.281516 4.308537 5.277701 4.487211 31 H 2.186237 3.445242 8.408716 9.444730 8.910836 32 H 2.161428 2.772049 7.012476 7.935336 7.693557 33 H 2.734453 2.168292 7.545162 8.792459 7.685969 34 H 1.092251 3.201401 7.663913 8.787981 7.965982 35 H 1.089104 3.621429 7.265226 8.188946 7.857019 36 H 5.346542 5.340856 8.135196 9.428856 7.649954 37 H 6.130849 6.097865 5.751532 6.676281 5.383567 38 H 3.423306 2.185077 7.240612 8.374807 7.569329 39 O 5.221924 3.472085 3.029652 3.833295 3.925970 40 O 5.454610 4.770276 2.768346 3.079311 4.019705 41 C 5.577098 4.359175 3.824593 4.208975 4.979385 42 C 5.257464 4.715184 3.890447 4.135763 5.158944 43 H 6.670472 5.330181 3.864206 3.945197 5.065903 44 H 5.355179 4.240165 4.840685 5.289726 5.912065 45 H 6.146478 5.783038 4.470410 4.382582 5.824576 46 H 4.365728 4.290040 4.631751 5.048480 5.789938 16 17 18 19 20 16 C 0.000000 17 C 2.407554 0.000000 18 C 1.390026 1.388159 0.000000 19 H 2.142651 3.861294 3.384696 0.000000 20 H 3.857796 2.140420 3.380456 4.282340 0.000000 21 H 1.082994 3.387909 2.146449 2.469809 4.940654 22 H 3.389037 1.082892 2.146129 4.944120 2.466024 23 H 2.146457 2.144858 1.082999 4.278184 4.274243 24 H 7.194261 6.610355 7.469204 6.056423 4.728805 25 H 7.741155 6.619867 7.717152 7.001664 4.515140 26 C 9.673789 9.214945 10.050908 8.270591 7.278599 27 C 9.292962 8.545704 9.504393 8.133949 6.516376 28 H 9.200498 7.599667 8.715118 9.271105 6.163236 29 H 9.500594 8.223739 9.379591 8.836716 6.146554 30 H 6.212929 5.561239 6.335888 5.542762 4.120993 31 H 10.757645 10.292733 11.139156 9.321217 8.334944 32 H 9.284476 9.080126 9.794274 7.719504 7.274366 33 H 9.964186 9.001194 10.055790 8.949387 6.900085 34 H 9.996938 9.283846 10.218345 8.823864 7.303945 35 H 9.475419 9.193133 9.925355 8.022773 7.411365 36 H 10.184833 8.562730 9.794510 9.952830 6.698918 37 H 7.210455 6.036216 6.923392 7.193877 4.894276 38 H 9.598730 8.902918 9.832052 8.418231 6.928800 39 O 5.117603 5.188463 5.682045 3.765484 3.937229 40 O 4.431161 5.135481 5.299122 2.655813 4.359724 41 C 5.538060 6.146856 6.378909 3.760603 5.178955 42 C 5.502996 6.313356 6.454215 3.524349 5.426051 43 H 5.164172 6.066487 6.105065 3.399562 5.442627 44 H 6.607234 7.117400 7.414611 4.838847 5.992409 45 H 5.666571 6.849310 6.779635 3.547858 6.237406 46 H 6.423050 7.025793 7.293269 4.511120 5.894678 21 22 23 24 25 21 H 0.000000 22 H 4.281933 0.000000 23 H 2.470732 2.471168 0.000000 24 H 8.089097 7.145522 8.520184 0.000000 25 H 8.741909 6.909846 8.703948 1.764604 0.000000 26 C 10.506033 9.742266 11.117588 2.950191 3.409026 27 C 10.202965 8.963468 10.543308 2.190575 2.213544 28 H 10.145182 7.422141 9.354089 7.264090 5.989902 29 H 10.502539 8.367773 10.308015 4.192615 2.855276 30 H 7.065581 6.021898 7.258511 4.565215 4.362972 31 H 11.580819 10.800590 12.205175 3.949875 4.282675 32 H 10.047834 9.707393 10.874142 2.838860 3.832959 33 H 10.917684 9.309376 11.065899 3.056078 2.418515 34 H 10.878239 9.687171 11.238605 4.086680 3.748831 35 H 10.241388 9.770993 10.973494 4.123471 4.476093 36 H 11.202326 8.448981 10.566586 6.315649 4.794366 37 H 8.065003 6.113891 7.606765 6.578135 5.823117 38 H 10.487340 9.329202 10.864268 2.424779 2.736115 39 O 5.884014 5.990868 6.741544 2.503458 3.856475 40 O 5.016492 6.093395 6.338943 4.156909 5.263208 41 C 6.098636 7.057769 7.415904 3.377223 4.978019 42 C 5.992484 7.274043 7.491828 3.965326 5.423146 43 H 5.594898 7.020996 7.080753 4.306151 5.851834 44 H 7.162287 7.981885 8.450397 3.245865 4.984802 45 H 5.966205 7.867371 7.760198 5.016710 6.510394 46 H 6.961404 7.927540 8.347535 3.699165 5.137450 26 27 28 29 30 26 C 0.000000 27 C 1.532269 0.000000 28 H 7.701269 7.326482 0.000000 29 H 3.846986 3.322783 4.275212 0.000000 30 H 5.450907 5.472076 4.289325 4.284043 0.000000 31 H 1.089622 2.188416 8.346589 4.346818 6.396724 32 H 1.093622 2.162155 8.382459 4.754549 5.613264 33 H 2.150759 1.093103 6.925893 2.714383 5.753255 34 H 2.172712 2.786984 6.038658 2.505683 4.605075 35 H 2.217565 3.426836 6.946012 4.008059 4.420970 36 H 6.276763 5.752657 2.472746 2.461084 4.947045 37 H 7.387227 7.222700 2.471629 4.945485 2.485152 38 H 2.188773 1.089754 8.281315 4.280489 6.378827 39 O 5.021518 4.643513 8.294649 6.246432 4.782165 40 O 5.823069 5.959224 7.981739 6.816242 3.812902 41 C 5.291851 5.261452 9.350527 7.193383 5.502885 42 C 5.330513 5.632043 8.937583 7.134553 4.787029 43 H 6.352680 6.255301 10.149372 8.184002 6.297339 44 H 4.804176 4.845469 9.822174 7.215912 6.097993 45 H 6.209339 6.623850 9.842632 8.174349 5.608804 46 H 4.486768 5.018016 8.638952 6.562092 4.547003 31 32 33 34 35 31 H 0.000000 32 H 1.762842 0.000000 33 H 2.469244 3.053736 0.000000 34 H 2.475867 3.065080 2.628168 0.000000 35 H 2.671702 2.480561 3.790108 1.773024 0.000000 36 H 6.729304 7.161590 5.079674 4.620723 6.020613 37 H 8.222591 7.777289 7.188686 6.040905 6.325998 38 H 2.594087 2.488642 1.759386 3.811290 4.313027 39 O 6.044571 4.493957 5.552313 6.100352 5.589214 40 O 6.847972 5.271232 6.805179 6.356386 5.401510 41 C 6.230446 4.513028 6.280792 6.582051 5.717898 42 C 6.271612 4.564387 6.605285 6.280980 5.140337 43 H 7.270958 5.552440 7.269976 7.670120 6.800656 44 H 5.637686 3.920972 5.917785 6.383530 5.512465 45 H 7.084544 5.363382 7.617857 7.188044 5.899241 46 H 5.378907 3.708653 5.978476 5.416073 4.144147 36 37 38 39 40 36 H 0.000000 37 H 4.283252 0.000000 38 H 6.655371 8.175641 0.000000 39 O 8.011579 6.938882 4.737289 0.000000 40 O 8.277292 6.061849 6.388733 2.482701 0.000000 41 C 9.087571 7.830403 5.286270 1.427496 2.370696 42 C 8.912465 7.188638 5.907793 2.383994 1.423436 43 H 9.999875 8.535745 6.190989 2.063402 2.852565 44 H 9.301134 8.477424 4.717757 2.061340 3.291485 45 H 9.925091 7.963565 6.854705 3.294979 2.054931 46 H 8.452401 7.023225 5.381962 2.863954 2.057349 41 42 43 44 45 41 C 0.000000 42 C 1.534582 0.000000 43 H 1.094280 2.179665 0.000000 44 H 1.090908 2.188329 1.775609 0.000000 45 H 2.181328 1.090907 2.389591 2.734129 0.000000 46 H 2.179005 1.090146 3.055972 2.405671 1.785069 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): 0.3050010 0.1581022 0.1172269 Leave Link 202 at Mon Mar 12 16:24:05 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 2281.7683711354 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034762801 Hartrees. Nuclear repulsion after empirical dispersion term = 2281.7648948552 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3756 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 = 261 GePol: Fraction of low-weight points (<1% of avg) = 6.95% GePol: Cavity surface area = 409.126 Ang**2 GePol: Cavity volume = 518.780 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0087132979 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2281.7561815573 Hartrees. Leave Link 301 at Mon Mar 12 16:24:06 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= 51302 LenP2D= 109062. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.20D-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= 964 965 965 965 965 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 16:24:10 2018, MaxMem= 3087007744 cpu: 39.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 16:24:10 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000039 0.000070 -0.000102 Rot= 1.000000 0.000010 -0.000035 -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= -1555.75815384947 Leave Link 401 at Mon Mar 12 16:24:20 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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 8.06D-15 for 2095 1522. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-09 for 2572 2551. Iteration 2 A*A^-1 deviation from unit magnitude is 1.20D-14 for 1866. Iteration 2 A*A^-1 deviation from orthogonality is 1.20D-14 for 1894 172. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 34. Iteration 2 A^-1*A deviation from orthogonality is 8.31D-16 for 2376 381. E= -1556.37272024171 DIIS: error= 3.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37272024171 IErMin= 1 ErrMin= 3.22D-04 ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-05 BMatP= 8.99D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=9.27D-04 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.00D-05 CP: 1.00D+00 E= -1556.37283669125 Delta-E= -0.000116449542 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37283669125 IErMin= 2 ErrMin= 4.75D-05 ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 8.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-01 0.109D+01 Coeff: -0.918D-01 0.109D+01 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=2.89D-04 DE=-1.16D-04 OVMax= 4.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 1.00D+00 1.09D+00 E= -1556.37284142523 Delta-E= -0.000004733980 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37284142523 IErMin= 3 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-01 0.504D+00 0.557D+00 Coeff: -0.607D-01 0.504D+00 0.557D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.33D-04 DE=-4.73D-06 OVMax= 2.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.12D+00 8.59D-01 E= -1556.37284264562 Delta-E= -0.000001220393 Rises=F Damp=F DIIS: error= 9.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37284264562 IErMin= 4 ErrMin= 9.53D-06 ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02-0.277D-01 0.240D+00 0.793D+00 Coeff: -0.526D-02-0.277D-01 0.240D+00 0.793D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=7.77D-07 MaxDP=8.86D-05 DE=-1.22D-06 OVMax= 8.51D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.84D-07 CP: 1.00D+00 1.12D+00 9.57D-01 8.37D-01 E= -1556.37284281824 Delta-E= -0.000000172614 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37284281824 IErMin= 5 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.447D-01 0.672D-01 0.337D+00 0.639D+00 Coeff: 0.153D-02-0.447D-01 0.672D-01 0.337D+00 0.639D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=2.45D-05 DE=-1.73D-07 OVMax= 2.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.12D+00 9.82D-01 9.07D-01 7.99D-01 E= -1556.37284283257 Delta-E= -0.000000014331 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37284283257 IErMin= 6 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.175D-01 0.495D-02 0.630D-01 0.285D+00 0.664D+00 Coeff: 0.121D-02-0.175D-01 0.495D-02 0.630D-01 0.285D+00 0.664D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=4.87D-06 DE=-1.43D-08 OVMax= 9.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 1.00D+00 1.12D+00 9.88D-01 9.14D-01 8.61D-01 CP: 9.48D-01 E= -1556.37284283418 Delta-E= -0.000000001613 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37284283418 IErMin= 7 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.963D-03-0.699D-02-0.215D-01 0.288D-01 0.259D+00 Coeff-Com: 0.741D+00 Coeff: 0.285D-03-0.963D-03-0.699D-02-0.215D-01 0.288D-01 0.259D+00 Coeff: 0.741D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=2.30D-06 DE=-1.61D-09 OVMax= 3.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.12D+00 9.88D-01 9.14D-01 8.87D-01 CP: 1.02D+00 9.73D-01 E= -1556.37284283432 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37284283432 IErMin= 8 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-04 0.168D-02-0.308D-02-0.152D-01-0.202D-01 0.231D-01 Coeff-Com: 0.254D+00 0.759D+00 Coeff: -0.275D-04 0.168D-02-0.308D-02-0.152D-01-0.202D-01 0.231D-01 Coeff: 0.254D+00 0.759D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=7.82D-09 MaxDP=4.40D-07 DE=-1.41D-10 OVMax= 1.30D-06 Error on total polarization charges = 0.01653 SCF Done: E(RM062X) = -1556.37284283 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0036 KE= 1.550810061374D+03 PE=-8.222520973036D+03 EE= 2.833581887270D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.47 (included in total energy above) Leave Link 502 at Mon Mar 12 16:43:13 2018, MaxMem= 3087007744 cpu: 13524.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 16:43:13 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 0.54663323D+02 Leave Link 801 at Mon Mar 12 16:43:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 16:43:14 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 16:43:14 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 16:43:14 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 16:43:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51302 LenP2D= 109062. LDataN: DoStor=T MaxTD1= 7 Len= 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 Mon Mar 12 16:43:40 2018, MaxMem= 3087007744 cpu: 307.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 16:43:40 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 Mon Mar 12 16:49:05 2018, MaxMem= 3087007744 cpu: 3888.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.90772976D+00 6.48577202D-01-5.60577608D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002315174 -0.000188762 0.001462778 2 6 0.000549658 -0.000062312 0.000343677 3 6 0.000205165 0.000110661 0.000028600 4 6 0.000498236 -0.000250102 0.000442890 5 6 -0.000168943 0.000082950 -0.000220636 6 6 0.000118083 -0.000277383 0.000184388 7 6 -0.000232957 -0.000103255 -0.000143559 8 8 0.001877286 -0.000259751 0.001613983 9 14 -0.002099073 -0.000201736 -0.000308630 10 1 -0.000020370 0.000018879 0.000087668 11 6 0.001463073 0.000526769 -0.000434704 12 6 -0.000045256 -0.000293383 0.000482915 13 6 -0.000786510 -0.000148194 -0.000549414 14 6 -0.000857746 -0.000096920 -0.000628593 15 6 -0.000697715 -0.000040745 -0.000418755 16 6 -0.000806232 0.000128712 -0.000457080 17 6 -0.000651124 0.000160039 -0.000256056 18 6 -0.000697060 0.000271542 -0.000230433 19 1 -0.000078772 -0.000013619 -0.000063725 20 1 -0.000054241 -0.000004872 -0.000031945 21 1 -0.000070635 0.000014257 -0.000037388 22 1 -0.000045735 0.000019565 -0.000009384 23 1 -0.000054743 0.000037965 -0.000004989 24 1 0.000000191 -0.000018009 0.000084049 25 1 -0.000036954 -0.000036952 0.000048402 26 6 0.000954670 0.000228300 -0.000369696 27 6 -0.000070139 -0.000288524 -0.000318914 28 1 -0.000044445 -0.000018273 -0.000028449 29 1 0.000018706 0.000025415 -0.000003255 30 1 0.000068977 -0.000027302 0.000052703 31 1 0.000065911 0.000036874 -0.000085584 32 1 0.000114381 0.000033344 0.000025167 33 1 -0.000049322 -0.000055247 -0.000087850 34 1 0.000072088 0.000032669 -0.000107116 35 1 0.000198387 0.000089098 -0.000067513 36 1 -0.000041410 0.000011460 -0.000035450 37 1 0.000007818 -0.000035347 0.000020093 38 1 -0.000052749 -0.000038418 0.000011293 39 8 -0.000772388 0.000085582 -0.000161897 40 8 -0.000458403 0.000069846 0.000003216 41 6 0.000145195 0.000107784 0.000074331 42 6 0.000110379 0.000266045 0.000055759 43 1 0.000049961 -0.000025547 0.000022745 44 1 0.000026264 0.000057533 0.000009459 45 1 0.000035941 0.000015330 0.000011911 46 1 -0.000002620 0.000054033 -0.000005011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315174 RMS 0.000463807 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 16:49:05 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 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 2.129145 -0.142256 0.512085 2 6 1.988257 1.657856 0.592365 3 6 2.962166 2.477866 0.024748 4 6 0.889025 2.228049 1.226546 5 6 2.842710 3.856486 0.100807 6 6 0.767095 3.610236 1.295924 7 6 1.744292 4.422514 0.737867 8 8 1.021738 -0.839423 1.223594 9 14 -1.303120 -0.960144 -0.220097 10 1 -0.441450 0.209145 -0.448194 11 6 3.771108 -0.659434 1.092080 12 6 2.384189 -0.631727 -1.232378 13 6 -2.978263 -0.280276 -0.653729 14 6 -4.159648 -0.858608 -0.183945 15 6 -3.064767 0.895702 -1.399915 16 6 -5.391097 -0.285491 -0.462644 17 6 -4.294143 1.471732 -1.689500 18 6 -5.457782 0.878942 -1.218832 19 1 -4.107863 -1.756096 0.421429 20 1 -2.156686 1.376888 -1.750150 21 1 -6.300189 -0.738750 -0.087167 22 1 -4.346669 2.384316 -2.270091 23 1 -6.418954 1.329205 -1.434004 24 1 1.647583 -1.413881 -1.432754 25 1 2.196339 0.190255 -1.922083 26 6 4.155838 -1.748163 0.083998 27 6 3.821174 -1.177310 -1.298020 28 1 1.651355 5.499501 0.797077 29 1 3.819801 2.042690 -0.477971 30 1 0.139586 1.580534 1.665732 31 1 5.206011 -2.026120 0.168578 32 1 3.558637 -2.645862 0.267017 33 1 4.516278 -0.364027 -1.522245 34 1 4.480100 0.170407 1.050757 35 1 3.696500 -1.004996 2.122209 36 1 3.603787 4.490158 -0.335933 37 1 -0.089443 4.052049 1.788771 38 1 3.926627 -1.922955 -2.085711 39 8 -0.698909 -2.223714 -1.108026 40 8 -1.562975 -1.796368 1.179892 41 6 -0.838518 -3.437560 -0.369899 42 6 -0.907217 -3.058112 1.115443 43 1 -1.754767 -3.945533 -0.685968 44 1 0.012310 -4.086033 -0.583566 45 1 -1.486889 -3.787236 1.683278 46 1 0.091106 -2.964561 1.543249 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 5.38229 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. Point Number 21 in FORWARD 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 16:49:05 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 2.136811 -0.142894 0.516944 2 6 0 1.993033 1.657230 0.595374 3 6 0 2.964000 2.478808 0.024928 4 6 0 0.893436 2.225790 1.230417 5 6 0 2.841176 3.857262 0.098858 6 6 0 0.768087 3.607795 1.297616 7 6 0 1.742296 4.421619 0.736591 8 8 0 1.033748 -0.841022 1.233970 9 14 0 -1.310799 -0.960765 -0.221194 10 1 0 -0.444855 0.207783 -0.437017 11 6 0 3.783656 -0.655082 1.088099 12 6 0 2.383756 -0.634334 -1.228214 13 6 0 -2.985093 -0.281437 -0.658395 14 6 0 -4.167029 -0.859402 -0.189359 15 6 0 -3.070808 0.895405 -1.403463 16 6 0 -5.398015 -0.284484 -0.466658 17 6 0 -4.299746 1.473053 -1.691737 18 6 0 -5.463820 0.881191 -1.220964 19 1 0 -4.116245 -1.757724 0.414894 20 1 0 -2.162516 1.376408 -1.753385 21 1 0 -6.307355 -0.737283 -0.091253 22 1 0 -4.351473 2.386415 -2.271159 23 1 0 -6.424555 1.333045 -1.434695 24 1 0 1.646162 -1.416680 -1.424177 25 1 0 2.192374 0.186797 -1.917988 26 6 0 4.164118 -1.746068 0.080907 27 6 0 3.820471 -1.179783 -1.300840 28 1 0 1.646687 5.498469 0.794056 29 1 0 3.821981 2.045155 -0.478483 30 1 0 0.146381 1.576999 1.671787 31 1 0 5.215176 -2.022306 0.160048 32 1 0 3.569302 -2.644048 0.270165 33 1 0 4.513906 -0.367079 -1.532116 34 1 0 4.490594 0.176068 1.039760 35 1 0 3.716571 -0.997668 2.119709 36 1 0 3.600003 4.492099 -0.340110 37 1 0 -0.088785 4.048290 1.791071 38 1 0 3.921248 -1.928027 -2.086681 39 8 0 -0.703918 -2.222948 -1.109042 40 8 0 -1.565915 -1.795796 1.179846 41 6 0 -0.837294 -3.436576 -0.369143 42 6 0 -0.906346 -3.055891 1.115920 43 1 0 -1.751356 -3.949131 -0.684030 44 1 0 0.016416 -4.081267 -0.582709 45 1 0 -1.483559 -3.786214 1.684680 46 1 0 0.091819 -2.958552 1.543047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807558 0.000000 3 C 2.792783 1.393979 0.000000 4 C 2.768698 1.391278 2.409245 0.000000 5 C 4.083157 2.409569 1.385889 2.781335 0.000000 6 C 4.068233 2.407975 2.777838 1.389304 2.407687 7 C 4.586792 2.779327 2.402820 2.405430 1.390230 8 O 1.489381 2.751234 4.026030 3.070022 5.160344 9 Si 3.619362 4.293714 5.492281 4.137627 6.368259 10 H 2.774530 3.018281 4.122043 2.940019 4.940027 11 C 1.816770 2.965787 3.409315 4.083264 4.714670 12 C 1.829774 2.954556 3.405686 4.055395 4.705825 13 C 5.256855 5.487450 6.593755 4.989668 7.186633 14 C 6.383623 6.700418 7.876620 6.094463 8.452511 15 C 5.646709 5.497109 6.400498 4.941910 6.780938 16 C 7.600074 7.715294 8.820473 6.983115 9.238948 17 C 6.994199 6.698049 7.531301 6.006224 7.738440 18 C 7.863756 7.714011 8.667916 6.944919 8.920308 19 H 6.459010 7.001269 8.260155 6.452160 8.946154 20 H 5.093808 4.781643 5.537043 4.354694 5.884078 21 H 8.486880 8.666117 9.814008 7.897974 10.239219 22 H 7.501250 7.000106 7.667901 6.308400 7.714570 23 H 8.904172 8.664990 9.570175 7.839184 9.725083 24 H 2.373018 3.694296 4.360209 4.569579 5.618021 25 H 2.457779 2.918715 3.102199 3.969532 4.238033 26 C 2.621120 4.069486 4.392378 5.272039 5.757413 27 C 2.685924 3.870891 3.984531 5.154874 5.318834 28 H 5.669390 3.861936 3.383080 3.386477 2.145615 29 H 2.935682 2.156086 1.085176 3.395489 2.139868 30 H 2.872892 2.138978 3.385910 1.083434 3.864664 31 H 3.624347 4.910264 5.034488 6.153816 6.341052 32 H 2.892871 4.592535 5.164318 5.638942 6.544200 33 H 3.146345 3.870251 3.595228 5.240455 4.827335 34 H 2.432153 2.937538 2.943294 4.144546 4.142109 35 H 2.407309 3.513213 4.127996 4.376256 5.331089 36 H 4.935446 3.390276 2.142684 3.863705 1.082372 37 H 4.913522 3.388337 3.860316 2.144900 3.388916 38 H 3.626262 4.874987 4.979498 6.117596 6.277954 39 O 3.878169 5.023381 6.070092 5.274076 7.141126 40 O 4.108735 4.993105 6.334525 4.714246 7.249004 41 C 4.525350 5.906598 7.042506 6.133221 8.182313 42 C 4.255013 5.557956 6.841253 5.581083 7.929063 43 H 5.572040 6.862114 8.003475 6.984961 9.090877 44 H 4.606094 6.182656 7.217483 6.620843 8.453642 45 H 5.267302 6.550141 7.860410 6.480791 8.924175 46 H 3.628059 5.081155 6.333955 5.255257 7.489991 6 7 8 9 10 6 C 0.000000 7 C 1.387856 0.000000 8 O 4.457196 5.333368 0.000000 9 Si 5.244071 6.261693 2.762018 0.000000 10 H 4.005029 4.890542 2.465453 1.470355 0.000000 11 C 5.225865 5.483028 2.760044 5.268886 4.577206 12 C 5.194791 5.462105 2.815598 3.843226 3.055519 13 C 5.747910 6.812704 4.477194 1.859003 2.596374 14 C 6.820726 7.979141 5.392057 2.858205 3.880051 15 C 5.421254 6.338769 5.178669 2.817935 2.881400 16 C 7.502220 8.635929 6.676035 4.150053 4.977650 17 C 6.259096 7.148223 6.508522 4.125502 4.246812 18 C 7.253569 8.264064 7.156193 4.651873 5.124261 19 H 7.309220 8.521167 5.294683 2.985010 4.250656 20 H 4.782899 5.542639 4.904833 2.921541 2.459444 21 H 8.418463 9.596691 7.460480 5.003238 5.948244 22 H 6.359074 7.093846 7.190472 4.965045 4.834478 23 H 8.023347 8.997290 8.214294 5.734513 6.165905 24 H 5.781394 6.226065 2.787862 3.224693 2.825901 25 H 4.906315 5.018274 3.511932 4.058107 3.024681 26 C 6.455792 6.658491 3.456570 5.539195 5.032734 27 C 6.244191 6.312340 3.782307 5.248194 4.567772 28 H 2.144799 1.082613 6.384228 7.176292 5.820777 29 H 3.862983 3.383648 4.363112 5.953754 4.645809 30 H 2.156537 3.393140 2.612648 3.485254 2.582899 31 H 7.264206 7.342851 4.475832 6.622731 6.112752 32 H 6.927337 7.312944 3.257124 5.185582 4.974586 33 H 6.151274 5.980007 4.470721 5.999847 5.110677 34 H 5.069546 5.066533 3.608597 6.044713 5.151750 35 H 5.529890 5.931226 2.829596 5.545777 5.030649 36 H 3.388789 2.148332 6.124179 7.339199 5.892846 37 H 1.082480 2.145731 5.047356 5.534723 4.454284 38 H 7.213959 7.282630 4.532764 5.638258 5.132829 39 O 6.477373 7.317144 3.227834 1.658218 2.535190 40 O 5.887293 7.056698 2.769977 1.650841 2.808087 41 C 7.414748 8.344349 3.578781 2.525022 3.666056 42 C 6.873242 7.941811 2.946786 2.518137 3.643646 43 H 8.208632 9.181134 4.593025 3.055919 4.364390 44 H 7.951246 8.776007 3.851555 3.410239 4.316243 45 H 7.738933 8.869810 3.900530 3.412530 4.640314 46 H 6.605640 7.605351 2.338096 3.011816 3.772844 11 12 13 14 15 11 C 0.000000 12 C 2.706558 0.000000 13 C 7.000415 5.410524 0.000000 14 C 8.055248 6.636464 1.396786 0.000000 15 C 7.456243 5.667722 1.395504 2.398979 0.000000 16 C 9.319747 7.826770 2.420530 1.386634 2.772298 17 C 8.808963 7.023185 2.423705 2.777608 1.388189 18 C 9.654414 7.992578 2.795044 2.403236 2.400003 19 H 8.004840 6.797928 2.147296 1.083828 3.382079 20 H 6.896226 4.998747 2.150369 3.385719 1.085727 21 H 10.160025 8.765767 3.401009 2.146050 3.855230 22 H 9.312123 7.454929 3.403739 3.860472 2.148514 23 H 10.701621 9.027710 3.878027 3.384392 3.382325 24 H 3.385327 1.092937 4.829464 5.968963 5.253186 25 H 3.503926 1.089344 5.349017 6.672683 5.335536 26 C 1.532788 2.473750 7.335048 8.382555 7.843780 27 C 2.446159 1.538487 6.894597 8.070823 7.197685 28 H 6.520681 6.499547 7.547869 8.671155 6.947809 29 H 3.122006 3.132131 7.195948 8.505547 7.048975 30 H 4.307278 4.278533 4.323155 5.292015 4.502448 31 H 2.186282 3.445385 8.422879 9.460454 8.922731 32 H 2.161238 2.773015 7.028816 7.952794 7.708425 33 H 2.735277 2.168253 7.550213 8.797954 7.690143 34 H 1.092203 3.199878 7.679775 8.805530 7.978821 35 H 1.089075 3.621740 7.289936 8.215964 7.878133 36 H 5.344808 5.343061 8.139500 9.433349 7.652885 37 H 6.132835 6.095613 5.756303 6.681288 5.388709 38 H 3.423236 2.185060 7.242155 8.376276 7.571486 39 O 5.236788 3.474425 3.029242 3.833824 3.925936 40 O 5.470608 4.769449 2.772451 3.085021 4.022531 41 C 5.586899 4.354966 3.827741 4.214413 4.982415 42 C 5.268849 4.709955 3.894481 4.142508 5.161873 43 H 6.680386 5.327586 3.869721 3.953049 5.072284 44 H 5.359332 4.231114 4.842881 5.294936 5.913701 45 H 6.156577 5.777146 4.475272 4.390815 5.828682 46 H 4.375227 4.281922 4.634725 5.054250 5.791123 16 17 18 19 20 16 C 0.000000 17 C 2.407479 0.000000 18 C 1.390003 1.388163 0.000000 19 H 2.142546 3.861281 3.384651 0.000000 20 H 3.857808 2.140302 3.380432 4.282672 0.000000 21 H 1.082983 3.387865 2.146452 2.469503 4.940654 22 H 3.388979 1.082883 2.146142 4.944098 2.465713 23 H 2.146458 2.144874 1.082989 4.278099 4.274157 24 H 7.198551 6.616341 7.474848 6.058369 4.734527 25 H 7.742252 6.622180 7.719153 7.001584 4.517448 26 C 9.688676 9.227242 10.064519 8.287104 7.289772 27 C 9.299350 8.551507 9.510629 8.140592 6.521890 28 H 9.201075 7.598895 8.714291 9.274023 6.163674 29 H 9.509768 8.231752 9.387874 8.847342 6.155226 30 H 6.227230 5.576033 6.350315 5.556091 4.135583 31 H 10.772771 10.304386 11.152508 9.338649 8.345227 32 H 9.301786 9.095136 9.810610 7.737839 7.287836 33 H 9.969363 9.005111 10.060318 8.955683 6.903862 34 H 10.013291 9.295876 10.232224 8.843511 7.314803 35 H 9.501243 9.213736 9.948356 8.052149 7.429721 36 H 10.188037 8.564320 9.796298 9.958455 6.701605 37 H 7.215136 6.041025 6.927760 7.198895 4.899232 38 H 9.600748 8.905508 9.834667 8.419512 6.931274 39 O 5.119067 5.189406 5.683737 3.766005 3.936756 40 O 4.436218 5.138599 5.303189 2.662854 4.361497 41 C 5.544850 6.151608 6.385409 3.766268 5.180458 42 C 5.510022 6.317392 6.460047 3.532723 5.427352 43 H 5.174457 6.075347 6.115774 3.406259 5.447378 44 H 6.614007 7.121073 7.420670 4.844889 5.992032 45 H 5.675679 6.854997 6.787482 3.557831 6.239706 46 H 6.428672 7.027716 7.297157 4.519128 5.894095 21 22 23 24 25 21 H 0.000000 22 H 4.281933 0.000000 23 H 2.470795 2.471220 0.000000 24 H 8.093003 7.152100 8.526287 0.000000 25 H 8.742784 6.912669 8.706257 1.764465 0.000000 26 C 10.521360 9.753201 11.130947 2.951927 3.408712 27 C 10.209396 8.968833 10.549539 2.190651 2.213394 28 H 10.145697 7.420132 9.352168 7.262220 5.988891 29 H 10.511677 8.374694 10.315665 4.196763 2.860295 30 H 7.079189 6.035949 7.272341 4.560312 4.359499 31 H 11.596687 10.810567 12.218221 3.951507 4.282021 32 H 10.065522 9.721243 10.890408 2.841776 3.833748 33 H 10.923040 9.312511 11.070223 3.055694 2.417682 34 H 10.895370 9.696905 11.251755 4.086394 3.745691 35 H 10.268167 9.789029 10.995838 4.125687 4.475392 36 H 11.205539 8.449192 10.567379 6.317148 4.796534 37 H 8.069415 6.118338 7.610525 6.573717 5.819960 38 H 10.489228 9.332007 10.867167 2.424129 2.736776 39 O 5.885711 5.991778 6.743650 2.504447 3.853540 40 O 5.021693 6.095873 6.342859 4.152361 5.258516 41 C 6.106141 7.062177 7.423083 3.370554 4.970578 42 C 6.000342 7.277356 7.497935 3.956564 5.414951 43 H 5.605753 7.029846 7.092508 4.301658 5.846500 44 H 7.170344 7.985001 8.457350 3.234837 4.973343 45 H 5.976531 7.872417 7.768574 5.007478 6.502039 46 H 6.968098 7.928410 8.351520 3.687515 5.126823 26 27 28 29 30 26 C 0.000000 27 C 1.532317 0.000000 28 H 7.702555 7.328914 0.000000 29 H 3.847511 3.328137 4.275119 0.000000 30 H 5.451228 5.471316 4.289436 4.284025 0.000000 31 H 1.089630 2.188433 8.348541 4.346602 6.397893 32 H 1.093615 2.162224 8.382810 4.755307 5.612323 33 H 2.150768 1.093082 6.930850 2.721723 5.754973 34 H 2.172692 2.786719 6.039547 2.499118 4.608064 35 H 2.217457 3.426969 6.945616 4.002559 4.424455 36 H 6.277755 5.756896 2.472763 2.460885 4.947024 37 H 7.388262 7.223222 2.471624 4.945454 2.485318 38 H 2.188728 1.089757 8.284028 4.287462 6.376591 39 O 5.034001 4.647051 8.292612 6.252845 4.784937 40 O 5.834673 5.962083 7.979721 6.821465 3.814408 41 C 5.298536 5.258893 9.346562 7.195149 5.501722 42 C 5.338211 5.630569 8.933010 7.135816 4.783398 43 H 6.358573 6.252600 10.148329 8.187539 6.299952 44 H 4.805931 4.837888 9.814511 7.212922 6.092259 45 H 6.215347 6.621144 9.838546 8.175138 5.605437 46 H 4.493505 5.015432 8.631327 6.560318 4.537706 31 32 33 34 35 31 H 0.000000 32 H 1.762835 0.000000 33 H 2.468801 3.053699 0.000000 34 H 2.476239 3.064981 2.628706 0.000000 35 H 2.671323 2.480538 3.790674 1.772867 0.000000 36 H 6.730261 7.162260 5.086031 4.617934 6.016796 37 H 8.224620 7.777026 7.191927 6.043946 6.328541 38 H 2.594403 2.488226 1.759359 3.811299 4.312908 39 O 6.056940 4.509983 5.554181 6.111921 5.609534 40 O 6.861084 5.283702 6.808832 6.370963 5.424482 41 C 6.237996 4.522710 6.277711 6.589582 5.734139 42 C 6.281323 4.573439 6.604614 6.291130 5.158996 43 H 7.277203 5.560858 7.266626 7.677933 6.816914 44 H 5.640755 3.926321 5.909652 6.385576 5.522934 45 H 7.092878 5.369991 7.616288 7.197645 5.916637 46 H 5.388694 3.716454 5.977224 5.424791 4.161302 36 37 38 39 40 36 H 0.000000 37 H 4.283230 0.000000 38 H 6.661211 8.175187 0.000000 39 O 8.012918 6.936675 4.736551 0.000000 40 O 8.278563 6.058782 6.387224 2.482843 0.000000 41 C 9.085942 7.826238 5.279146 1.427632 2.371163 42 C 8.910632 7.182870 5.902066 2.384372 1.423713 43 H 10.000485 8.535163 6.183100 2.063364 2.853993 44 H 9.295352 8.469687 4.705963 2.061373 3.291466 45 H 9.923348 7.958401 6.847478 3.294924 2.055092 46 H 8.447830 7.013555 5.376005 2.864941 2.057182 41 42 43 44 45 41 C 0.000000 42 C 1.534633 0.000000 43 H 1.094247 2.179848 0.000000 44 H 1.090898 2.188201 1.775597 0.000000 45 H 2.181305 1.090886 2.389361 2.734599 0.000000 46 H 2.179043 1.090067 3.055882 2.405206 1.785189 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): 0.3049245 0.1576354 0.1169880 Leave Link 202 at Mon Mar 12 16:49:06 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 2280.2564072201 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034723077 Hartrees. Nuclear repulsion after empirical dispersion term = 2280.2529349125 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3754 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 = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.55% GePol: Cavity surface area = 409.467 Ang**2 GePol: Cavity volume = 519.238 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0087250732 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2280.2442098393 Hartrees. Leave Link 301 at Mon Mar 12 16:49:06 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= 51276 LenP2D= 108986. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.21D-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= 965 965 965 965 965 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 16:49:10 2018, MaxMem= 3087007744 cpu: 40.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 16:49:10 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000037 0.000066 -0.000107 Rot= 1.000000 0.000010 -0.000034 -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= -1555.75866297947 Leave Link 401 at Mon Mar 12 16:49:20 2018, MaxMem= 3087007744 cpu: 114.8 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 8.32D-15 for 2260 608. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3384. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-12 for 1601 1371. E= -1556.37308283283 DIIS: error= 3.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37308283283 IErMin= 1 ErrMin= 3.25D-04 ErrMax= 3.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-05 BMatP= 8.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=8.69D-04 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 E= -1556.37319725033 Delta-E= -0.000114417502 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37319725033 IErMin= 2 ErrMin= 4.76D-05 ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 8.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-01 0.109D+01 Coeff: -0.942D-01 0.109D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=2.73D-04 DE=-1.14D-04 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 1.09D+00 E= -1556.37320197166 Delta-E= -0.000004721336 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37320197166 IErMin= 3 ErrMin= 2.36D-05 ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-01 0.491D+00 0.568D+00 Coeff: -0.596D-01 0.491D+00 0.568D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.18D-04 DE=-4.72D-06 OVMax= 2.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.12D+00 8.64D-01 E= -1556.37320303793 Delta-E= -0.000001066262 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37320303793 IErMin= 4 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02-0.302D-01 0.254D+00 0.781D+00 Coeff: -0.494D-02-0.302D-01 0.254D+00 0.781D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=7.68D-07 MaxDP=9.10D-05 DE=-1.07D-06 OVMax= 8.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.70D-07 CP: 1.00D+00 1.12D+00 9.63D-01 8.17D-01 E= -1556.37320320978 Delta-E= -0.000000171856 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37320320978 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.450D-01 0.723D-01 0.331D+00 0.640D+00 Coeff: 0.162D-02-0.450D-01 0.723D-01 0.331D+00 0.640D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=2.38D-05 DE=-1.72D-07 OVMax= 2.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.12D+00 9.88D-01 8.87D-01 7.96D-01 E= -1556.37320322333 Delta-E= -0.000000013548 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37320322333 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.173D-01 0.592D-02 0.624D-01 0.282D+00 0.665D+00 Coeff: 0.120D-02-0.173D-01 0.592D-02 0.624D-01 0.282D+00 0.665D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=6.47D-08 MaxDP=5.10D-06 DE=-1.35D-08 OVMax= 8.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.74D-08 CP: 1.00D+00 1.12D+00 9.93D-01 8.93D-01 8.58D-01 CP: 9.47D-01 E= -1556.37320322487 Delta-E= -0.000000001541 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37320322487 IErMin= 7 ErrMin= 3.95D-07 ErrMax= 3.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.807D-03-0.747D-02-0.215D-01 0.277D-01 0.263D+00 Coeff-Com: 0.738D+00 Coeff: 0.273D-03-0.807D-03-0.747D-02-0.215D-01 0.277D-01 0.263D+00 Coeff: 0.738D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.18D-06 DE=-1.54D-09 OVMax= 3.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.12D+00 9.94D-01 8.93D-01 8.83D-01 CP: 1.02D+00 9.64D-01 E= -1556.37320322496 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37320322496 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.172D-02-0.342D-02-0.153D-01-0.204D-01 0.253D-01 Coeff-Com: 0.259D+00 0.753D+00 Coeff: -0.310D-04 0.172D-02-0.342D-02-0.153D-01-0.204D-01 0.253D-01 Coeff: 0.259D+00 0.753D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=7.51D-09 MaxDP=4.14D-07 DE=-8.46D-11 OVMax= 1.24D-06 Error on total polarization charges = 0.01652 SCF Done: E(RM062X) = -1556.37320322 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0036 KE= 1.550806523232D+03 PE=-8.219491297726D+03 EE= 2.832067361430D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.48 (included in total energy above) Leave Link 502 at Mon Mar 12 17:08:06 2018, MaxMem= 3087007744 cpu: 13447.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 17:08:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.54081359D+02 Leave Link 801 at Mon Mar 12 17:08:07 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 17:08:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 17:08:07 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 17:08:07 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 17:08:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51276 LenP2D= 108986. LDataN: DoStor=T MaxTD1= 7 Len= 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 Mon Mar 12 17:08:33 2018, MaxMem= 3087007744 cpu: 307.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 17:08:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 17:13:57 2018, MaxMem= 3087007744 cpu: 3875.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.87926365D+00 6.47936776D-01-5.75903835D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002202799 -0.000186317 0.001374057 2 6 0.000541028 -0.000059583 0.000329377 3 6 0.000196977 0.000109526 0.000020663 4 6 0.000494098 -0.000246625 0.000437349 5 6 -0.000172068 0.000079410 -0.000220353 6 6 0.000121482 -0.000277230 0.000190883 7 6 -0.000232817 -0.000106683 -0.000135123 8 8 0.001764026 -0.000207114 0.001508037 9 14 -0.001923623 -0.000109150 -0.000247377 10 1 -0.000063127 -0.000038241 0.000077098 11 6 0.001359769 0.000469520 -0.000425453 12 6 -0.000047730 -0.000298619 0.000464180 13 6 -0.000739681 -0.000117266 -0.000498356 14 6 -0.000804741 -0.000087336 -0.000592460 15 6 -0.000659468 -0.000027223 -0.000382153 16 6 -0.000764061 0.000107315 -0.000457729 17 6 -0.000621235 0.000144923 -0.000253877 18 6 -0.000663570 0.000235713 -0.000248754 19 1 -0.000074873 -0.000013125 -0.000060013 20 1 -0.000052323 -0.000003592 -0.000028195 21 1 -0.000068394 0.000011339 -0.000038736 22 1 -0.000044548 0.000018389 -0.000010416 23 1 -0.000055984 0.000034995 -0.000009434 24 1 0.000003057 -0.000019169 0.000083216 25 1 -0.000037683 -0.000040120 0.000048247 26 6 0.000923913 0.000222433 -0.000371227 27 6 -0.000066574 -0.000267986 -0.000300249 28 1 -0.000044593 -0.000019399 -0.000027381 29 1 0.000017801 0.000024428 -0.000004330 30 1 0.000069280 -0.000026840 0.000052339 31 1 0.000064084 0.000038336 -0.000084819 32 1 0.000113315 0.000029567 0.000021227 33 1 -0.000047966 -0.000050002 -0.000084498 34 1 0.000083030 0.000048926 -0.000104888 35 1 0.000188992 0.000074997 -0.000040943 36 1 -0.000042931 0.000010493 -0.000035083 37 1 0.000008602 -0.000035800 0.000021163 38 1 -0.000048977 -0.000038449 0.000007615 39 8 -0.000742208 0.000095651 -0.000141142 40 8 -0.000457844 0.000054908 0.000007295 41 6 0.000131486 0.000113890 0.000069689 42 6 0.000090657 0.000253794 0.000053122 43 1 0.000046361 -0.000024025 0.000020809 44 1 0.000024862 0.000055756 0.000008863 45 1 0.000033973 0.000014078 0.000011133 46 1 -0.000002572 0.000051505 -0.000003375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202799 RMS 0.000436634 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 17:13:57 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 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 2.136811 -0.142894 0.516944 2 6 1.993033 1.657230 0.595374 3 6 2.964000 2.478808 0.024928 4 6 0.893436 2.225790 1.230417 5 6 2.841176 3.857262 0.098858 6 6 0.768087 3.607795 1.297616 7 6 1.742296 4.421619 0.736591 8 8 1.033748 -0.841022 1.233970 9 14 -1.310799 -0.960765 -0.221194 10 1 -0.444855 0.207783 -0.437017 11 6 3.783656 -0.655082 1.088099 12 6 2.383756 -0.634334 -1.228214 13 6 -2.985093 -0.281437 -0.658395 14 6 -4.167029 -0.859402 -0.189359 15 6 -3.070808 0.895405 -1.403463 16 6 -5.398015 -0.284484 -0.466658 17 6 -4.299746 1.473053 -1.691737 18 6 -5.463820 0.881191 -1.220964 19 1 -4.116245 -1.757724 0.414894 20 1 -2.162516 1.376408 -1.753385 21 1 -6.307355 -0.737283 -0.091253 22 1 -4.351473 2.386415 -2.271159 23 1 -6.424555 1.333045 -1.434695 24 1 1.646162 -1.416680 -1.424177 25 1 2.192374 0.186797 -1.917988 26 6 4.164118 -1.746068 0.080907 27 6 3.820471 -1.179783 -1.300840 28 1 1.646687 5.498469 0.794056 29 1 3.821981 2.045155 -0.478483 30 1 0.146381 1.576999 1.671787 31 1 5.215176 -2.022306 0.160048 32 1 3.569302 -2.644048 0.270165 33 1 4.513906 -0.367079 -1.532116 34 1 4.490594 0.176068 1.039760 35 1 3.716571 -0.997668 2.119709 36 1 3.600003 4.492099 -0.340110 37 1 -0.088785 4.048290 1.791071 38 1 3.921248 -1.928027 -2.086681 39 8 -0.703918 -2.222948 -1.109042 40 8 -1.565915 -1.795796 1.179846 41 6 -0.837294 -3.436576 -0.369143 42 6 -0.906346 -3.055891 1.115920 43 1 -1.751356 -3.949131 -0.684030 44 1 0.016416 -4.081267 -0.582709 45 1 -1.483559 -3.786214 1.684680 46 1 0.091819 -2.958552 1.543047 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 5.65141 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. Point Number 22 in FORWARD 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 17:13:57 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 2.144526 -0.143549 0.521774 2 6 0 1.997992 1.656575 0.598426 3 6 0 2.965875 2.479790 0.025040 4 6 0 0.898060 2.223409 1.234469 5 6 0 2.839524 3.858055 0.096816 6 6 0 0.769152 3.605201 1.299486 7 6 0 1.740196 4.420642 0.735330 8 8 0 1.045519 -0.842306 1.244160 9 14 0 -1.318312 -0.961249 -0.222107 10 1 0 -0.448582 0.205844 -0.427064 11 6 0 3.796179 -0.650865 1.084065 12 6 0 2.383288 -0.637134 -1.223964 13 6 0 -2.991876 -0.282393 -0.662787 14 6 0 -4.174397 -0.860138 -0.194748 15 6 0 -3.076862 0.895225 -1.406872 16 6 0 -5.404953 -0.283622 -0.470929 17 6 0 -4.305389 1.474319 -1.694087 18 6 0 -5.469908 0.883264 -1.223393 19 1 0 -4.124642 -1.759299 0.408377 20 1 0 -2.168380 1.376110 -1.756437 21 1 0 -6.314559 -0.736086 -0.095787 22 1 0 -4.356339 2.388421 -2.272397 23 1 0 -6.430230 1.336587 -1.435859 24 1 0 1.644846 -1.419851 -1.415236 25 1 0 2.188081 0.182983 -1.913894 26 6 0 4.172581 -1.743944 0.077661 27 6 0 3.819769 -1.182221 -1.303692 28 1 0 1.641780 5.497337 0.791000 29 1 0 3.824186 2.047753 -0.479165 30 1 0 0.153520 1.573279 1.678135 31 1 0 5.224586 -2.018173 0.151258 32 1 0 3.580476 -2.642383 0.273087 33 1 0 4.511351 -0.370015 -1.542078 34 1 0 4.500939 0.181791 1.028443 35 1 0 3.736999 -0.990392 2.117266 36 1 0 3.595955 4.494123 -0.344510 37 1 0 -0.088034 4.044289 1.793657 38 1 0 3.915911 -1.933040 -2.087672 39 8 0 -0.709014 -2.222139 -1.109958 40 8 0 -1.569023 -1.795289 1.179852 41 6 0 -0.836134 -3.435526 -0.368386 42 6 0 -0.905593 -3.053673 1.116409 43 1 0 -1.747960 -3.952697 -0.682124 44 1 0 0.020478 -4.076392 -0.581838 45 1 0 -1.480296 -3.785240 1.686074 46 1 0 0.092398 -2.952547 1.542890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807704 0.000000 3 C 2.793433 1.394006 0.000000 4 C 2.768411 1.391295 2.409213 0.000000 5 C 4.083681 2.409627 1.385904 2.781295 0.000000 6 C 4.068122 2.408044 2.777833 1.389314 2.407652 7 C 4.587039 2.779437 2.402854 2.405445 1.390225 8 O 1.489267 2.751105 4.026207 3.069274 5.160256 9 Si 3.635002 4.303969 5.500554 4.144390 6.372990 10 H 2.783268 3.023569 4.127196 2.940188 4.942139 11 C 1.817003 2.965401 3.407629 4.084503 4.713832 12 C 1.829818 2.954768 3.408025 4.053702 4.707370 13 C 5.273053 5.499912 6.602845 5.001022 7.192046 14 C 6.399663 6.712775 7.885868 6.105796 8.458217 15 C 5.662298 5.509538 6.409047 4.953863 6.785503 16 C 7.615754 7.727319 8.829110 6.994395 9.243766 17 C 7.009204 6.709801 7.539075 6.017762 7.742048 18 C 7.879058 7.725708 8.675824 6.956155 8.924068 19 H 6.475027 7.013627 8.269961 6.463121 8.952729 20 H 5.108891 4.794027 5.545480 4.366519 5.888438 21 H 8.502270 8.677860 9.822572 7.908860 10.244045 22 H 7.515285 7.011044 7.674723 6.319339 7.717087 23 H 8.919057 8.676153 9.577470 7.849901 9.728064 24 H 2.372896 3.693770 4.361962 4.566395 5.618705 25 H 2.457845 2.918794 3.104795 3.967327 4.239515 26 C 2.621356 4.069836 4.393045 5.272626 5.758455 27 C 2.686560 3.872426 3.988106 5.155285 5.322282 28 H 5.669642 3.862050 3.383122 3.386502 2.145630 29 H 2.936825 2.156202 1.085162 3.395528 2.139745 30 H 2.872068 2.138875 3.385827 1.083443 3.864633 31 H 3.624674 4.910666 5.034816 6.154932 6.342045 32 H 2.892744 4.592509 5.164873 5.638753 6.544904 33 H 3.148434 3.873732 3.600798 5.243180 4.832966 34 H 2.432126 2.936775 2.940074 4.146249 4.140428 35 H 2.408050 3.512471 4.124827 4.378061 5.328707 36 H 4.936101 3.390323 2.142686 3.863671 1.082376 37 H 4.913247 3.388401 3.860314 2.144919 3.388886 38 H 3.626195 4.876358 4.983893 6.117198 6.282307 39 O 3.889187 5.029003 6.074633 5.276544 7.142631 40 O 4.117251 4.997701 6.338390 4.715868 7.250417 41 C 4.529220 5.907325 7.042799 6.131894 8.180660 42 C 4.257422 5.557477 6.840948 5.578055 7.927008 43 H 5.577671 6.865558 8.006073 6.987061 9.091732 44 H 4.603998 6.178228 7.212988 6.614879 8.447665 45 H 5.268476 6.549412 7.859902 6.477992 8.922249 46 H 3.625517 5.076150 6.330167 5.247354 7.484793 6 7 8 9 10 6 C 0.000000 7 C 1.387855 0.000000 8 O 4.456429 5.332927 0.000000 9 Si 5.246448 6.263858 2.784203 0.000000 10 H 4.002434 4.889420 2.474661 1.469879 0.000000 11 C 5.227179 5.483508 2.761957 5.287764 4.586443 12 C 5.193326 5.462005 2.814845 3.848456 3.060253 13 C 5.754062 6.816581 4.500056 1.858994 2.600439 14 C 6.827201 7.983364 5.414638 2.858005 3.882265 15 C 5.427722 6.342053 5.200097 2.818272 2.888446 16 C 7.508454 8.639347 6.697929 4.149906 4.980674 17 C 6.265230 7.150663 6.529338 4.125693 4.253155 18 C 7.259458 8.266513 7.177549 4.651940 5.129011 19 H 7.315816 8.526131 5.316952 2.984943 4.251255 20 H 4.789218 5.545724 4.924845 2.922333 2.468696 21 H 8.424519 9.600088 7.481811 5.002913 5.950350 22 H 6.364712 7.095356 7.209982 4.965237 4.841431 23 H 8.028688 8.998963 8.235103 5.734540 6.170605 24 H 5.778209 6.224579 2.786599 3.227100 2.828747 25 H 4.904156 5.017643 3.511406 4.057857 3.027075 26 C 6.456744 6.659666 3.457193 5.554492 5.040989 27 C 6.245175 6.314611 3.782003 5.255334 4.573185 28 H 2.144812 1.082616 6.383726 7.176481 5.818350 29 H 3.862962 3.383580 4.363860 5.963679 4.653159 30 H 2.156637 3.393214 2.611331 3.493000 2.581525 31 H 7.265786 7.344416 4.476795 6.638223 6.120910 32 H 6.927434 7.313454 3.257186 5.202841 4.983565 33 H 6.154745 5.984671 4.471931 6.006402 5.116230 34 H 5.071433 5.067097 3.610433 6.060866 5.159151 35 H 5.531397 5.930957 2.833427 5.570430 5.042191 36 H 3.388763 2.148324 6.124219 7.343438 5.895288 37 H 1.082484 2.145722 5.046355 5.534645 4.449186 38 H 7.214364 7.285077 4.530999 5.641082 5.136268 39 O 6.476749 7.316437 3.244102 1.658121 2.535601 40 O 5.886142 7.055943 2.783549 1.650445 2.800375 41 C 7.411517 8.341166 3.586881 2.525063 3.662406 42 C 6.868689 7.937935 2.951831 2.517976 3.635330 43 H 8.208803 9.180915 4.603110 3.056954 4.364275 44 H 7.943977 8.768806 3.852829 3.409675 4.310629 45 H 7.734861 8.866339 3.903318 3.412084 4.632336 46 H 6.597067 7.598112 2.334694 3.011741 3.761491 11 12 13 14 15 11 C 0.000000 12 C 2.706187 0.000000 13 C 7.018899 5.416008 0.000000 14 C 8.075224 6.641705 1.396856 0.000000 15 C 7.472205 5.674047 1.395590 2.398985 0.000000 16 C 9.338827 7.832543 2.420692 1.386692 2.772306 17 C 8.824394 7.029768 2.423826 2.777564 1.388208 18 C 9.671519 7.999018 2.795296 2.403313 2.400100 19 H 8.026493 6.802716 2.147511 1.083847 3.382229 20 H 6.910358 5.005433 2.150546 3.385821 1.085718 21 H 10.179702 8.771266 3.401110 2.146037 3.855231 22 H 9.325591 7.461619 3.403800 3.860423 2.148448 23 H 10.718182 9.034300 3.878276 3.384486 3.382414 24 H 3.386160 1.092944 4.833133 5.972140 5.258723 25 H 3.502719 1.089358 5.349187 6.672683 5.337039 26 C 1.532759 2.474030 7.349410 8.398057 7.856428 27 C 2.446278 1.538491 6.900649 8.077139 7.203467 28 H 6.521328 6.499358 7.549142 8.672780 6.948069 29 H 3.118816 3.136803 7.205692 8.515519 7.057862 30 H 4.309141 4.275508 4.337851 5.306607 4.518008 31 H 2.186322 3.445501 8.437170 9.476373 8.934746 32 H 2.161101 2.774066 7.045652 7.970779 7.723799 33 H 2.736234 2.168226 7.555081 8.803280 7.694159 34 H 1.092289 3.198190 7.695323 8.822883 7.991420 35 H 1.089167 3.622311 7.314896 8.243334 7.899607 36 H 5.343390 5.345446 8.143458 9.437632 7.655531 37 H 6.134745 6.093372 5.760780 6.686219 5.393800 38 H 3.423190 2.185017 7.243787 8.377790 7.573733 39 O 5.251610 3.476718 3.028866 3.834257 3.925916 40 O 5.486737 4.768691 2.776451 3.090631 4.025367 41 C 5.596631 4.350597 3.830946 4.219807 4.985451 42 C 5.280264 4.704651 3.898475 4.149194 5.164799 43 H 6.690216 5.324824 3.875413 3.960941 5.078738 44 H 5.363338 4.221812 4.845127 5.300104 5.915333 45 H 6.166677 5.771150 4.480173 4.399078 5.832845 46 H 4.384775 4.273733 4.637615 5.059950 5.792292 16 17 18 19 20 16 C 0.000000 17 C 2.407387 0.000000 18 C 1.389980 1.388165 0.000000 19 H 2.142428 3.861257 3.384605 0.000000 20 H 3.857803 2.140173 3.380402 4.283009 0.000000 21 H 1.082977 3.387804 2.146445 2.469186 4.940641 22 H 3.388907 1.082877 2.146146 4.944069 2.465391 23 H 2.146477 2.144902 1.082988 4.278020 4.274073 24 H 7.202943 6.622633 7.480699 6.060345 4.740728 25 H 7.742999 6.624275 7.720880 7.001135 4.519635 26 C 9.703744 9.239712 10.078321 8.303826 7.301126 27 C 9.305722 8.557324 9.516868 8.147262 6.527478 28 H 9.201543 7.597971 8.713413 9.276681 6.163706 29 H 9.519054 8.239833 9.396281 8.858061 6.163877 30 H 6.242049 5.591381 6.365370 5.569653 4.150468 31 H 10.788089 10.316162 11.166029 9.356345 8.355621 32 H 9.319616 9.110645 9.827466 7.756738 7.301821 33 H 9.974363 9.008861 10.064681 8.961851 6.907511 34 H 10.029527 9.307749 10.246005 8.863011 7.325419 35 H 9.527516 9.234783 9.971847 8.081889 7.448450 36 H 10.191131 8.565734 9.797990 9.963922 6.703961 37 H 7.220026 6.046089 6.932477 7.203807 4.904099 38 H 9.602757 8.908129 9.837283 8.420864 6.933886 39 O 5.120356 5.190271 5.685288 3.766441 3.936379 40 O 4.441235 5.141746 5.307272 2.669767 4.363346 41 C 5.551498 6.156281 6.391780 3.771921 5.182027 42 C 5.516980 6.321409 6.465843 3.541044 5.428707 43 H 5.184623 6.084160 6.126368 3.413035 5.452254 44 H 6.620627 7.124648 7.426582 4.850925 5.991708 45 H 5.684797 6.860728 6.795361 3.567844 6.242104 46 H 6.434244 7.029629 7.301029 4.527073 5.893551 21 22 23 24 25 21 H 0.000000 22 H 4.281916 0.000000 23 H 2.470860 2.471270 0.000000 24 H 8.096950 7.159041 8.532598 0.000000 25 H 8.743289 6.915339 8.708307 1.764325 0.000000 26 C 10.536886 9.764307 11.144507 2.953510 3.408457 27 C 10.215805 8.974219 10.555773 2.190708 2.213264 28 H 10.146196 7.418032 9.350300 7.260508 5.988093 29 H 10.520974 8.381690 10.323472 4.201194 2.865773 30 H 7.093378 6.050619 7.286889 4.555417 4.356035 31 H 11.612779 10.820642 12.231439 3.953028 4.281390 32 H 10.083737 9.735579 10.907197 2.844588 3.834624 33 H 10.928225 9.315485 11.074384 3.055340 2.416948 34 H 10.912441 9.706499 11.264848 4.085840 3.742547 35 H 10.295440 9.807529 11.018715 4.127967 4.475065 36 H 11.208712 8.449242 10.568134 6.318889 4.799062 37 H 8.074131 6.123162 7.614780 6.569375 5.816899 38 H 10.491083 9.334841 10.870049 2.423483 2.737361 39 O 5.887192 5.992621 6.745595 2.505497 3.850207 40 O 5.026855 6.098408 6.346804 4.147817 5.253633 41 C 6.113463 7.066503 7.430107 3.363644 4.962669 42 C 6.008123 7.280663 7.504004 3.947574 5.406432 43 H 5.616423 7.038635 7.104104 4.296963 5.840679 44 H 7.178202 7.988011 8.464120 3.223405 4.961367 45 H 5.986858 7.877512 7.776981 4.997969 6.493347 46 H 6.974744 7.929288 8.355495 3.675563 5.115936 26 27 28 29 30 26 C 0.000000 27 C 1.532366 0.000000 28 H 7.703893 7.331294 0.000000 29 H 3.848169 3.333556 4.275026 0.000000 30 H 5.451453 5.470416 4.289541 4.284024 0.000000 31 H 1.089648 2.188425 8.350369 4.346298 6.398874 32 H 1.093604 2.162305 8.383425 4.756327 5.611594 33 H 2.150814 1.093066 6.935670 2.729026 5.756462 34 H 2.172616 2.786282 6.040381 2.492527 4.610682 35 H 2.217557 3.427331 6.945470 3.997421 4.427930 36 H 6.278870 5.761163 2.472776 2.460680 4.946997 37 H 7.389257 7.223635 2.471625 4.945436 2.485474 38 H 2.188677 1.089769 8.286672 4.294464 6.374258 39 O 5.046690 4.650682 8.290367 6.259376 4.787758 40 O 5.846664 5.965142 7.977648 6.827006 3.816109 41 C 5.305434 5.256388 9.342392 7.197028 5.500527 42 C 5.346236 5.629233 8.928314 7.137312 4.779743 43 H 6.364641 6.249918 10.147097 8.191178 6.302607 44 H 4.807828 4.830312 9.806611 7.209986 6.086376 45 H 6.221647 6.618541 9.834366 8.176160 5.602066 46 H 4.500612 5.013021 8.623599 6.558807 4.528258 31 32 33 34 35 31 H 0.000000 32 H 1.762832 0.000000 33 H 2.468302 3.053688 0.000000 34 H 2.476481 3.064926 2.629101 0.000000 35 H 2.671036 2.480840 3.791475 1.772893 0.000000 36 H 6.731138 7.163196 5.092343 4.615214 6.013329 37 H 8.226472 7.776996 7.194967 6.046744 6.331162 38 H 2.594742 2.487743 1.759338 3.811160 4.313015 39 O 6.069586 4.526493 5.556016 6.123336 5.630205 40 O 6.874650 5.296899 6.812582 6.385625 5.447979 41 C 6.245898 4.532880 6.274593 6.597003 5.750712 42 C 6.291492 4.583139 6.604004 6.301313 5.178079 43 H 7.283769 5.569701 7.263202 7.685620 6.833491 44 H 5.644151 3.932031 5.901461 6.387461 5.533633 45 H 7.101663 5.377180 7.614759 7.207286 5.934414 46 H 5.398986 3.724955 5.976090 5.433595 4.178884 36 37 38 39 40 36 H 0.000000 37 H 4.283209 0.000000 38 H 6.667038 8.174640 0.000000 39 O 8.014165 6.934314 4.735973 0.000000 40 O 8.279938 6.055638 6.385937 2.482951 0.000000 41 C 9.084234 7.821874 5.272129 1.427725 2.371613 42 C 8.908840 7.176916 5.896512 2.384702 1.423972 43 H 10.001008 8.534437 6.175274 2.063318 2.855413 44 H 9.289461 8.461691 4.694241 2.061389 3.291429 45 H 9.921665 7.953080 6.840384 3.294837 2.055247 46 H 8.443345 7.003652 5.370254 2.865896 2.057028 41 42 43 44 45 41 C 0.000000 42 C 1.534683 0.000000 43 H 1.094222 2.180033 0.000000 44 H 1.090896 2.188060 1.775592 0.000000 45 H 2.181295 1.090867 2.389151 2.735053 0.000000 46 H 2.179086 1.089999 3.055798 2.404719 1.785286 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): 0.3048556 0.1571671 0.1167495 Leave Link 202 at Mon Mar 12 17:13:58 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 2278.7510816362 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034682521 Hartrees. Nuclear repulsion after empirical dispersion term = 2278.7476133841 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3761 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-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) = 6.65% GePol: Cavity surface area = 409.803 Ang**2 GePol: Cavity volume = 519.684 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0087374367 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2278.7388759474 Hartrees. Leave Link 301 at Mon Mar 12 17:13:58 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= 51255 LenP2D= 108927. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.22D-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= 964 965 965 965 965 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 17:14:02 2018, MaxMem= 3087007744 cpu: 39.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 17:14:02 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000036 0.000058 -0.000119 Rot= 1.000000 0.000010 -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= -1555.75914006722 Leave Link 401 at Mon Mar 12 17:14:12 2018, MaxMem= 3087007744 cpu: 114.6 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 9.25D-15 for 2178 661. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-09 for 3761 3748. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2376. Iteration 2 A*A^-1 deviation from orthogonality is 9.86D-15 for 2135 664. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 194. Iteration 2 A^-1*A deviation from orthogonality is 9.47D-16 for 2259 616. E= -1556.37342577340 DIIS: error= 3.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37342577340 IErMin= 1 ErrMin= 3.31D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-05 BMatP= 8.74D-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= 0.733 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=8.49D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 E= -1556.37353875447 Delta-E= -0.000112981068 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37353875447 IErMin= 2 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 8.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-01 0.110D+01 Coeff: -0.977D-01 0.110D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=2.80D-04 DE=-1.13D-04 OVMax= 4.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 1.00D+00 1.09D+00 E= -1556.37354351990 Delta-E= -0.000004765434 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37354351990 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-01 0.466D+00 0.592D+00 Coeff: -0.574D-01 0.466D+00 0.592D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.93D-04 DE=-4.77D-06 OVMax= 2.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.12D+00 8.75D-01 E= -1556.37354436507 Delta-E= -0.000000845174 Rises=F Damp=F DIIS: error= 9.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37354436507 IErMin= 4 ErrMin= 9.83D-06 ErrMax= 9.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02-0.326D-01 0.281D+00 0.756D+00 Coeff: -0.457D-02-0.326D-01 0.281D+00 0.756D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=7.58D-07 MaxDP=9.28D-05 DE=-8.45D-07 OVMax= 8.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.64D-07 CP: 1.00D+00 1.12D+00 9.70D-01 7.89D-01 E= -1556.37354453844 Delta-E= -0.000000173366 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37354453844 IErMin= 5 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.447D-01 0.804D-01 0.316D+00 0.647D+00 Coeff: 0.171D-02-0.447D-01 0.804D-01 0.316D+00 0.647D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=2.44D-05 DE=-1.73D-07 OVMax= 2.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.12D+00 9.97D-01 8.60D-01 7.90D-01 E= -1556.37354455055 Delta-E= -0.000000012113 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37354455055 IErMin= 6 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.170D-01 0.784D-02 0.615D-01 0.284D+00 0.662D+00 Coeff: 0.119D-02-0.170D-01 0.784D-02 0.615D-01 0.284D+00 0.662D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=5.57D-06 DE=-1.21D-08 OVMax= 8.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.55D-08 CP: 1.00D+00 1.12D+00 1.00D+00 8.65D-01 8.53D-01 CP: 9.39D-01 E= -1556.37354455230 Delta-E= -0.000000001743 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37354455230 IErMin= 7 ErrMin= 3.87D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.694D-03-0.826D-02-0.209D-01 0.275D-01 0.271D+00 Coeff-Com: 0.731D+00 Coeff: 0.263D-03-0.694D-03-0.826D-02-0.209D-01 0.275D-01 0.271D+00 Coeff: 0.731D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.11D-06 DE=-1.74D-09 OVMax= 3.05D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.12D+00 1.00D+00 8.65D-01 8.78D-01 CP: 1.02D+00 9.50D-01 E= -1556.37354455224 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37354455230 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-04 0.171D-02-0.389D-02-0.147D-01-0.203D-01 0.276D-01 Coeff-Com: 0.252D+00 0.758D+00 Coeff: -0.336D-04 0.171D-02-0.389D-02-0.147D-01-0.203D-01 0.276D-01 Coeff: 0.252D+00 0.758D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=3.82D-07 DE= 5.82D-11 OVMax= 1.13D-06 Error on total polarization charges = 0.01651 SCF Done: E(RM062X) = -1556.37354455 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0036 KE= 1.550802902311D+03 PE=-8.216474425692D+03 EE= 2.830559102881D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.48 (included in total energy above) Leave Link 502 at Mon Mar 12 17:32:54 2018, MaxMem= 3087007744 cpu: 13391.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 17:32:54 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 0.53273479D+02 Leave Link 801 at Mon Mar 12 17:32:54 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 17:32:54 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 17:32:55 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 17:32:55 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 17:32:55 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= 51255 LenP2D= 108927. LDataN: DoStor=T MaxTD1= 7 Len= 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 Mon Mar 12 17:33:21 2018, MaxMem= 3087007744 cpu: 307.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 17:33:21 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 17:38:43 2018, MaxMem= 3087007744 cpu: 3866.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.85351728D+00 6.47653973D-01-5.90450905D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002094606 -0.000174804 0.001287594 2 6 0.000530796 -0.000055760 0.000310693 3 6 0.000187639 0.000108285 0.000010567 4 6 0.000487393 -0.000246368 0.000430318 5 6 -0.000174699 0.000077586 -0.000220310 6 6 0.000123925 -0.000276961 0.000197805 7 6 -0.000231466 -0.000108907 -0.000126802 8 8 0.001666175 -0.000161430 0.001421853 9 14 -0.001916425 -0.000191980 -0.000220443 10 1 0.000033743 0.000084330 0.000076417 11 6 0.001310810 0.000455731 -0.000373640 12 6 -0.000048888 -0.000301272 0.000442647 13 6 -0.000687122 -0.000100730 -0.000439740 14 6 -0.000755213 -0.000075946 -0.000552395 15 6 -0.000618717 -0.000013336 -0.000341500 16 6 -0.000723464 0.000085640 -0.000456676 17 6 -0.000591226 0.000131181 -0.000251010 18 6 -0.000630521 0.000202389 -0.000266047 19 1 -0.000068259 -0.000010151 -0.000055602 20 1 -0.000047372 -0.000001175 -0.000022825 21 1 -0.000063355 0.000007457 -0.000039970 22 1 -0.000041546 0.000015291 -0.000011738 23 1 -0.000051981 0.000027933 -0.000014111 24 1 0.000007419 -0.000019143 0.000080464 25 1 -0.000037064 -0.000043107 0.000046752 26 6 0.000895269 0.000212973 -0.000362793 27 6 -0.000063943 -0.000250233 -0.000287946 28 1 -0.000043438 -0.000020557 -0.000025783 29 1 0.000015407 0.000022665 -0.000005779 30 1 0.000069575 -0.000024645 0.000048164 31 1 0.000054803 0.000039744 -0.000081359 32 1 0.000109984 0.000026166 0.000016852 33 1 -0.000049210 -0.000047023 -0.000076933 34 1 0.000038692 0.000006381 -0.000085573 35 1 0.000172104 0.000082223 -0.000096859 36 1 -0.000043879 0.000008904 -0.000033827 37 1 0.000009542 -0.000035038 0.000021859 38 1 -0.000043598 -0.000033851 0.000008461 39 8 -0.000711360 0.000097887 -0.000122931 40 8 -0.000446786 0.000058730 0.000013649 41 6 0.000113742 0.000110895 0.000066676 42 6 0.000077123 0.000235941 0.000054751 43 1 0.000045159 -0.000020515 0.000020696 44 1 0.000019667 0.000053387 0.000008776 45 1 0.000030369 0.000013491 0.000010142 46 1 -0.000004412 0.000047721 -0.000002543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094606 RMS 0.000417728 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 17:38:44 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 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 2.144526 -0.143549 0.521774 2 6 1.997992 1.656575 0.598426 3 6 2.965875 2.479790 0.025040 4 6 0.898060 2.223409 1.234469 5 6 2.839524 3.858055 0.096816 6 6 0.769152 3.605201 1.299486 7 6 1.740196 4.420642 0.735330 8 8 1.045519 -0.842306 1.244160 9 14 -1.318312 -0.961249 -0.222107 10 1 -0.448582 0.205844 -0.427064 11 6 3.796179 -0.650865 1.084065 12 6 2.383288 -0.637134 -1.223964 13 6 -2.991876 -0.282393 -0.662787 14 6 -4.174397 -0.860138 -0.194748 15 6 -3.076862 0.895225 -1.406872 16 6 -5.404953 -0.283622 -0.470929 17 6 -4.305389 1.474319 -1.694087 18 6 -5.469908 0.883264 -1.223393 19 1 -4.124642 -1.759299 0.408377 20 1 -2.168380 1.376110 -1.756437 21 1 -6.314559 -0.736086 -0.095787 22 1 -4.356339 2.388421 -2.272397 23 1 -6.430230 1.336587 -1.435859 24 1 1.644846 -1.419851 -1.415236 25 1 2.188081 0.182983 -1.913894 26 6 4.172581 -1.743944 0.077661 27 6 3.819769 -1.182221 -1.303692 28 1 1.641780 5.497337 0.791000 29 1 3.824186 2.047753 -0.479165 30 1 0.153520 1.573279 1.678135 31 1 5.224586 -2.018173 0.151258 32 1 3.580476 -2.642383 0.273087 33 1 4.511351 -0.370015 -1.542078 34 1 4.500939 0.181791 1.028443 35 1 3.736999 -0.990392 2.117266 36 1 3.595955 4.494123 -0.344510 37 1 -0.088034 4.044289 1.793657 38 1 3.915911 -1.933040 -2.087672 39 8 -0.709014 -2.222139 -1.109958 40 8 -1.569023 -1.795289 1.179852 41 6 -0.836134 -3.435526 -0.368386 42 6 -0.905593 -3.053673 1.116409 43 1 -1.747960 -3.952697 -0.682124 44 1 0.020478 -4.076392 -0.581838 45 1 -1.480296 -3.785240 1.686074 46 1 0.092398 -2.952547 1.542890 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 5.92054 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. Point Number 23 in FORWARD 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 17:38:44 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 2.152280 -0.144195 0.526515 2 6 0 2.003070 1.655928 0.601410 3 6 0 2.967755 2.480816 0.025006 4 6 0 0.902849 2.220955 1.238602 5 6 0 2.837777 3.858873 0.094636 6 6 0 0.770302 3.602507 1.301485 7 6 0 1.738042 4.419614 0.734058 8 8 0 1.057482 -0.843532 1.254511 9 14 0 -1.326014 -0.961672 -0.222988 10 1 0 -0.451765 0.205329 -0.415520 11 6 0 3.808442 -0.646927 1.080088 12 6 0 2.382810 -0.640083 -1.219756 13 6 0 -2.998592 -0.283234 -0.667028 14 6 0 -4.181651 -0.860840 -0.200026 15 6 0 -3.082842 0.895184 -1.410079 16 6 0 -5.411806 -0.282940 -0.475335 17 6 0 -4.310994 1.475492 -1.696504 18 6 0 -5.475948 0.885048 -1.226112 19 1 0 -4.132811 -1.760745 0.402085 20 1 0 -2.174143 1.376085 -1.759049 21 1 0 -6.321643 -0.735211 -0.100560 22 1 0 -4.361180 2.390264 -2.273798 23 1 0 -6.435885 1.339567 -1.437641 24 1 0 1.643734 -1.423360 -1.406213 25 1 0 2.183595 0.178863 -1.909957 26 6 0 4.181136 -1.741750 0.074283 27 6 0 3.819130 -1.184502 -1.306552 28 1 0 1.636771 5.496136 0.787954 29 1 0 3.826347 2.050410 -0.480081 30 1 0 0.160857 1.569439 1.684497 31 1 0 5.234059 -2.013831 0.142415 32 1 0 3.591911 -2.640760 0.275636 33 1 0 4.508609 -0.372593 -1.551798 34 1 0 4.510885 0.186926 1.018685 35 1 0 3.755957 -0.984182 2.114136 36 1 0 3.591726 4.496207 -0.349111 37 1 0 -0.087164 4.040153 1.796460 38 1 0 3.910963 -1.937718 -2.088725 39 8 0 -0.714127 -2.221160 -1.110841 40 8 0 -1.572200 -1.794741 1.179912 41 6 0 -0.835106 -3.434350 -0.367633 42 6 0 -0.904955 -3.051439 1.116915 43 1 0 -1.744742 -3.955945 -0.680244 44 1 0 0.024279 -4.071460 -0.581073 45 1 0 -1.477232 -3.784245 1.687388 46 1 0 0.092825 -2.946640 1.542809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807848 0.000000 3 C 2.794136 1.394022 0.000000 4 C 2.768047 1.391315 2.409187 0.000000 5 C 4.084236 2.409673 1.385924 2.781255 0.000000 6 C 4.067950 2.408111 2.777839 1.389319 2.407626 7 C 4.587267 2.779532 2.402891 2.405454 1.390218 8 O 1.489171 2.750996 4.026427 3.068428 5.160172 9 Si 3.650828 4.314425 5.508963 4.151288 6.377750 10 H 2.791173 3.027309 4.130983 2.938341 4.942644 11 C 1.817156 2.965070 3.406278 4.085627 4.713337 12 C 1.829894 2.955082 3.410514 4.052080 4.709058 13 C 5.289173 5.512342 6.611821 5.012348 7.197249 14 C 6.415615 6.725117 7.895019 6.117128 8.463740 15 C 5.677781 5.521895 6.417431 4.965774 6.789797 16 C 7.631405 7.739443 8.837745 7.005850 9.248519 17 C 7.024180 6.721635 7.546818 6.029487 7.745555 18 C 7.894359 7.737559 8.683772 6.967677 8.927824 19 H 6.490846 7.025840 8.279558 6.473915 8.959003 20 H 5.123767 4.806161 5.553593 4.378081 5.892345 21 H 8.517622 8.689716 9.831150 7.919947 10.248839 22 H 7.529302 7.022090 7.681535 6.330530 7.719539 23 H 8.933982 8.687565 9.584896 7.861052 9.731166 24 H 2.372829 3.693465 4.363944 4.563441 5.619633 25 H 2.457996 2.919122 3.107729 3.965335 4.241324 26 C 2.621632 4.070141 4.393721 5.273124 5.759515 27 C 2.687148 3.873813 3.991546 5.155545 5.325600 28 H 5.669871 3.862147 3.383159 3.386523 2.145632 29 H 2.938032 2.156288 1.085147 3.395556 2.139652 30 H 2.871102 2.138763 3.385734 1.083443 3.864592 31 H 3.624974 4.910916 5.035055 6.155845 6.342957 32 H 2.892804 4.592610 5.165552 5.638673 6.545740 33 H 3.150213 3.876716 3.605896 5.245411 4.838154 34 H 2.432055 2.936191 2.937785 4.147718 4.139608 35 H 2.407882 3.511570 4.122127 4.379462 5.326970 36 H 4.936806 3.390354 2.142686 3.863633 1.082379 37 H 4.912904 3.388473 3.860325 2.144949 3.388856 38 H 3.626179 4.877619 4.988080 6.116733 6.286435 39 O 3.900129 5.034558 6.079061 5.278910 7.143949 40 O 4.125891 5.002434 6.342349 4.717535 7.251833 41 C 4.533110 5.908063 7.043089 6.130494 8.178928 42 C 4.259967 5.557126 6.840759 5.575043 7.924993 43 H 5.583232 6.868904 8.008551 6.988977 9.092376 44 H 4.602016 6.173885 7.208585 6.608903 8.441714 45 H 5.269814 6.548842 7.859543 6.475232 8.920393 46 H 3.623244 5.071380 6.326628 5.239534 7.479771 6 7 8 9 10 6 C 0.000000 7 C 1.387861 0.000000 8 O 4.455553 5.332423 0.000000 9 Si 5.248837 6.265988 2.806780 0.000000 10 H 3.997796 4.886408 2.483333 1.470806 0.000000 11 C 5.228480 5.484171 2.763486 5.306572 4.594839 12 C 5.191956 5.462018 2.814228 3.853873 3.065343 13 C 5.760086 6.820229 4.523050 1.858754 2.605433 14 C 6.833582 7.987395 5.437324 2.857509 3.885255 15 C 5.434049 6.345065 5.221634 2.818430 2.896138 16 C 7.514802 8.642741 6.719994 4.149464 4.984375 17 C 6.271499 7.153064 6.550336 4.125667 4.260033 18 C 7.265602 8.269044 7.199111 4.651730 5.134345 19 H 7.322152 8.530766 5.339200 2.984518 4.252532 20 H 4.795162 5.548319 4.944860 2.922997 2.478371 21 H 8.430730 9.603507 7.503296 5.002258 5.953091 22 H 6.370579 7.096899 7.229682 4.965232 4.848779 23 H 8.034478 9.000892 8.256159 5.734271 6.175834 24 H 5.775279 6.223343 2.785559 3.229950 2.832881 25 H 4.902255 5.017300 3.511022 4.057590 3.029714 26 C 6.457623 6.660811 3.457881 5.570062 5.049237 27 C 6.246012 6.316733 3.781798 5.262724 4.578876 28 H 2.144834 1.082618 6.383154 7.176586 5.814032 29 H 3.862952 3.383531 4.364668 5.973739 4.659478 30 H 2.156731 3.393279 2.609838 3.500829 2.578018 31 H 7.267175 7.345842 4.477740 6.653955 6.128993 32 H 6.927642 7.314086 3.257538 5.220531 4.992918 33 H 6.157726 5.988859 4.472967 6.012951 5.121565 34 H 5.073277 5.068068 3.611571 6.077040 5.165769 35 H 5.532834 5.931070 2.835578 5.593664 5.051635 36 H 3.388746 2.148317 6.124280 7.347687 5.896258 37 H 1.082488 2.145708 5.045226 5.534543 4.442034 38 H 7.214664 7.287342 4.529550 5.644428 5.140589 39 O 6.475952 7.315509 3.260575 1.658011 2.537746 40 O 5.884929 7.055119 2.797426 1.650073 2.793038 41 C 7.408147 8.337839 3.595216 2.525084 3.660124 42 C 6.864077 7.934018 2.957185 2.517887 3.627710 43 H 8.208709 9.180415 4.613334 3.057792 4.365555 44 H 7.936646 8.761557 3.854399 3.409149 4.306385 45 H 7.730746 8.862851 3.906399 3.411645 4.624987 46 H 6.588516 7.590949 2.331682 3.011850 3.750539 11 12 13 14 15 11 C 0.000000 12 C 2.705874 0.000000 13 C 7.037073 5.421469 0.000000 14 C 8.094815 6.646859 1.396907 0.000000 15 C 7.487912 5.680371 1.395669 2.399007 0.000000 16 C 9.357606 7.838223 2.420816 1.386739 2.772327 17 C 8.839647 7.036331 2.423910 2.777522 1.388220 18 C 9.688416 8.005382 2.795488 2.403369 2.400189 19 H 8.047595 6.807317 2.147672 1.083859 3.382357 20 H 6.924203 5.012144 2.150713 3.385924 1.085716 21 H 10.199037 8.776625 3.401153 2.145983 3.855239 22 H 9.338940 7.468293 3.403814 3.860368 2.148353 23 H 10.734587 9.040789 3.878442 3.384532 3.382475 24 H 3.386812 1.092942 4.837093 5.975486 5.264616 25 H 3.501774 1.089374 5.349156 6.672422 5.338385 26 C 1.532703 2.474305 7.363783 8.413528 7.869061 27 C 2.446456 1.538487 6.906707 8.083418 7.209232 28 H 6.522172 6.499281 7.550145 8.674174 6.948010 29 H 3.116099 3.141603 7.215306 8.525365 7.066565 30 H 4.310738 4.272440 4.352492 5.321190 4.533498 31 H 2.186331 3.445623 8.451432 9.492221 8.946701 32 H 2.160878 2.775038 7.062668 7.988907 7.739306 33 H 2.737210 2.168139 7.559687 8.808309 7.697887 34 H 1.092020 3.197384 7.710702 8.839867 8.004074 35 H 1.088922 3.621985 7.338265 8.268989 7.919676 36 H 5.342415 5.347988 8.147172 9.441693 7.657863 37 H 6.136583 6.091218 5.765142 6.691078 5.398778 38 H 3.423160 2.184998 7.245722 8.379574 7.576226 39 O 5.266119 3.478891 3.028417 3.834551 3.925807 40 O 5.502613 4.767992 2.780366 3.096067 4.028125 41 C 5.606082 4.346150 3.834037 4.224975 4.988374 42 C 5.291421 4.699368 3.902400 4.155694 5.167662 43 H 6.699717 5.321907 3.880866 3.968477 5.084941 44 H 5.367193 4.212473 4.847246 5.305010 5.916841 45 H 6.176563 5.765168 4.484962 4.407097 5.836895 46 H 4.394155 4.265677 4.640471 5.065489 5.793446 16 17 18 19 20 16 C 0.000000 17 C 2.407307 0.000000 18 C 1.389955 1.388168 0.000000 19 H 2.142336 3.861225 3.384563 0.000000 20 H 3.857817 2.140076 3.380393 4.283291 0.000000 21 H 1.082963 3.387766 2.146464 2.468878 4.940639 22 H 3.388850 1.082864 2.146167 4.944025 2.465088 23 H 2.146462 2.144912 1.082964 4.277929 4.274001 24 H 7.207478 6.629208 7.486725 6.062363 4.747375 25 H 7.743483 6.626198 7.722367 7.000329 4.521725 26 C 9.718783 9.252168 10.092094 8.320428 7.312426 27 C 9.312030 8.563092 9.523024 8.153825 6.533045 28 H 9.201959 7.596974 8.712599 9.278971 6.163206 29 H 9.528275 8.247820 9.404644 8.868558 6.172224 30 H 6.257057 5.606911 6.380722 5.583037 4.165048 31 H 10.803335 10.327877 11.179473 9.373886 8.365916 32 H 9.337569 9.126269 9.844422 7.775715 7.315898 33 H 9.979050 9.012312 10.068720 8.967651 6.910861 34 H 10.045529 9.319775 10.259791 8.881841 7.336177 35 H 9.552224 9.254549 9.993966 8.109675 7.465822 36 H 10.194104 8.566981 9.799608 9.969063 6.705842 37 H 7.225095 6.051366 6.937552 7.208465 4.908603 38 H 9.604965 8.910916 9.840031 8.422456 6.936749 39 O 5.121402 5.190925 5.686542 3.766740 3.935987 40 O 4.446117 5.144821 5.311259 2.676359 4.365085 41 C 5.557803 6.160702 6.397781 3.777338 5.183564 42 C 5.523727 6.325309 6.471452 3.549074 5.430007 43 H 5.194258 6.092532 6.136374 3.419534 5.456991 44 H 6.626846 7.127936 7.432063 4.856687 5.991364 45 H 5.693626 6.866277 6.802978 3.577521 6.244407 46 H 6.439656 7.031502 7.304792 4.534711 5.892992 21 22 23 24 25 21 H 0.000000 22 H 4.281936 0.000000 23 H 2.470939 2.471341 0.000000 24 H 8.100957 7.166270 8.539028 0.000000 25 H 8.743485 6.917858 8.710095 1.764179 0.000000 26 C 10.552349 9.775387 11.158027 2.954936 3.408245 27 C 10.222111 8.979531 10.561886 2.190738 2.213105 28 H 10.146699 7.415941 9.348696 7.259052 5.987582 29 H 10.530215 8.388595 10.331294 4.205781 2.871562 30 H 7.107788 6.065532 7.301890 4.550632 4.352617 31 H 11.628765 10.830640 12.244568 3.954408 4.280825 32 H 10.102039 9.749999 10.924057 2.847117 3.835419 33 H 10.933067 9.318145 11.078198 3.054966 2.416210 34 H 10.929168 9.716412 11.278027 4.085793 3.740760 35 H 10.321090 9.824905 11.040316 4.128827 4.474183 36 H 11.211797 8.449149 10.568929 6.320871 4.801930 37 H 8.079079 6.128324 7.619635 6.565294 5.814072 38 H 10.493096 9.337774 10.872984 2.422956 2.737822 39 O 5.888375 5.993221 6.747155 2.506638 3.846491 40 O 5.031841 6.100884 6.350662 4.143452 5.248657 41 C 6.120357 7.070558 7.436661 3.356691 4.954455 42 C 6.015619 7.283856 7.509852 3.938607 5.397772 43 H 5.626472 7.046952 7.114979 4.292177 5.834438 44 H 7.185554 7.990711 8.470339 3.211841 4.949123 45 H 5.996806 7.882431 7.785082 4.988444 6.484502 46 H 6.981152 7.930145 8.359349 3.663663 5.105064 26 27 28 29 30 26 C 0.000000 27 C 1.532410 0.000000 28 H 7.705201 7.333523 0.000000 29 H 3.848853 3.338826 4.274949 0.000000 30 H 5.451550 5.469325 4.289646 4.283988 0.000000 31 H 1.089641 2.188451 8.352055 4.345941 6.399627 32 H 1.093594 2.162322 8.384159 4.757430 5.610953 33 H 2.150807 1.093034 6.940020 2.735873 5.757434 34 H 2.172652 2.786765 6.041646 2.487461 4.612742 35 H 2.217134 3.427130 6.945806 3.992951 4.430610 36 H 6.280030 5.765315 2.472776 2.460513 4.946958 37 H 7.390174 7.223906 2.471624 4.945431 2.485654 38 H 2.188607 1.089754 8.289114 4.301169 6.371864 39 O 5.059442 4.654393 8.287871 6.265786 4.790423 40 O 5.858848 5.968361 7.975464 6.832648 3.817827 41 C 5.312519 5.254074 9.338048 7.198915 5.499189 42 C 5.354501 5.628110 8.923543 7.138941 4.776046 43 H 6.370871 6.247385 10.145545 8.194718 6.305012 44 H 4.810041 4.823042 9.798636 7.207164 6.080395 45 H 6.228244 6.616176 9.830131 8.177351 5.598685 46 H 4.508060 5.010921 8.615918 6.557574 4.518813 31 32 33 34 35 31 H 0.000000 32 H 1.762793 0.000000 33 H 2.467853 3.053593 0.000000 34 H 2.476724 3.064708 2.630675 0.000000 35 H 2.670702 2.480170 3.792044 1.772405 0.000000 36 H 6.731972 7.164258 5.098269 4.613634 6.010758 37 H 8.228123 7.777087 7.197520 6.049326 6.333595 38 H 2.595064 2.487221 1.759285 3.811825 4.312458 39 O 6.082315 4.543165 5.557752 6.134697 5.649092 40 O 6.888365 5.310509 6.816230 6.399760 5.469830 41 C 6.254021 4.543353 6.271514 6.604175 5.765445 42 C 6.301886 4.593279 6.603402 6.310941 5.195392 43 H 7.290558 5.578824 7.259780 7.693023 6.848184 44 H 5.647927 3.938128 5.893483 6.389265 5.542640 45 H 7.110748 5.384869 7.613277 7.216294 5.950524 46 H 5.409577 3.734018 5.975069 5.441800 4.194781 36 37 38 39 40 36 H 0.000000 37 H 4.283187 0.000000 38 H 6.672597 8.174021 0.000000 39 O 8.015212 6.931777 4.735827 0.000000 40 O 8.281309 6.052392 6.385101 2.483077 0.000000 41 C 9.082450 7.817346 5.265666 1.427873 2.372029 42 C 8.907094 7.170860 5.891483 2.385095 1.424245 43 H 10.001320 8.533417 6.167987 2.063264 2.856703 44 H 9.283609 8.453600 4.683181 2.061433 3.291392 45 H 9.920058 7.947665 6.833838 3.294791 2.055402 46 H 8.439054 6.993712 5.365085 2.866941 2.056909 41 42 43 44 45 41 C 0.000000 42 C 1.534726 0.000000 43 H 1.094178 2.180173 0.000000 44 H 1.090875 2.187940 1.775560 0.000000 45 H 2.181253 1.090846 2.388875 2.735497 0.000000 46 H 2.179153 1.089924 3.055702 2.404328 1.785376 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): 0.3047948 0.1566997 0.1165135 Leave Link 202 at Mon Mar 12 17:38:45 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 2277.2600147281 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034642417 Hartrees. Nuclear repulsion after empirical dispersion term = 2277.2565504864 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3763 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-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) = 6.51% GePol: Cavity surface area = 410.122 Ang**2 GePol: Cavity volume = 520.113 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0087506557 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2277.2477998307 Hartrees. Leave Link 301 at Mon Mar 12 17:38:45 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= 51235 LenP2D= 108867. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.23D-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 Mon Mar 12 17:38:48 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 17:38:49 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000030 0.000055 -0.000112 Rot= 1.000000 0.000009 -0.000032 -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= -1555.75965830002 Leave Link 401 at Mon Mar 12 17:38:58 2018, MaxMem= 3087007744 cpu: 114.1 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 7.19D-15 for 2020 1493. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-05 for 1545 1484. Iteration 2 A*A^-1 deviation from unit magnitude is 1.20D-14 for 393. Iteration 2 A*A^-1 deviation from orthogonality is 9.86D-15 for 2964 254. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 1130. Iteration 2 A^-1*A deviation from orthogonality is 9.42D-16 for 3000 230. E= -1556.37375071905 DIIS: error= 3.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37375071905 IErMin= 1 ErrMin= 3.21D-04 ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-05 BMatP= 8.62D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=8.54D-04 OVMax= 1.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 E= -1556.37386175251 Delta-E= -0.000111033459 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37386175251 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 4.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 8.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-01 0.109D+01 Coeff: -0.949D-01 0.109D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=2.48D-04 DE=-1.11D-04 OVMax= 4.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 1.00D+00 1.09D+00 E= -1556.37386635884 Delta-E= -0.000004606323 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37386635884 IErMin= 3 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.484D+00 0.575D+00 Coeff: -0.588D-01 0.484D+00 0.575D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.04D-04 DE=-4.61D-06 OVMax= 2.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.12D+00 8.65D-01 E= -1556.37386734854 Delta-E= -0.000000989708 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37386734854 IErMin= 4 ErrMin= 9.71D-06 ErrMax= 9.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02-0.311D-01 0.262D+00 0.774D+00 Coeff: -0.481D-02-0.311D-01 0.262D+00 0.774D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=7.60D-07 MaxDP=9.49D-05 DE=-9.90D-07 OVMax= 8.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.55D-07 CP: 1.00D+00 1.12D+00 9.64D-01 7.96D-01 E= -1556.37386751864 Delta-E= -0.000000170095 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37386751864 IErMin= 5 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02-0.458D-01 0.760D-01 0.332D+00 0.636D+00 Coeff: 0.168D-02-0.458D-01 0.760D-01 0.332D+00 0.636D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=2.39D-05 DE=-1.70D-07 OVMax= 2.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.12D+00 9.89D-01 8.68D-01 7.90D-01 E= -1556.37386753207 Delta-E= -0.000000013436 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37386753207 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.173D-01 0.647D-02 0.625D-01 0.275D+00 0.672D+00 Coeff: 0.121D-02-0.173D-01 0.647D-02 0.625D-01 0.275D+00 0.672D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=5.47D-06 DE=-1.34D-08 OVMax= 8.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.55D-08 CP: 1.00D+00 1.12D+00 9.94D-01 8.73D-01 8.51D-01 CP: 9.50D-01 E= -1556.37386753344 Delta-E= -0.000000001370 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37386753344 IErMin= 7 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.741D-03-0.776D-02-0.213D-01 0.262D-01 0.269D+00 Coeff-Com: 0.734D+00 Coeff: 0.267D-03-0.741D-03-0.776D-02-0.213D-01 0.262D-01 0.269D+00 Coeff: 0.734D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.93D-06 DE=-1.37D-09 OVMax= 3.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.12D+00 9.94D-01 8.73D-01 8.75D-01 CP: 1.03D+00 9.56D-01 E= -1556.37386753368 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37386753368 IErMin= 8 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-04 0.178D-02-0.373D-02-0.157D-01-0.206D-01 0.289D-01 Coeff-Com: 0.273D+00 0.736D+00 Coeff: -0.324D-04 0.178D-02-0.373D-02-0.157D-01-0.206D-01 0.289D-01 Coeff: 0.273D+00 0.736D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=7.26D-09 MaxDP=3.89D-07 DE=-2.37D-10 OVMax= 1.26D-06 Error on total polarization charges = 0.01650 SCF Done: E(RM062X) = -1556.37386753 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0036 KE= 1.550799496687D+03 PE=-8.213486082898D+03 EE= 2.829064918847D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.49 (included in total energy above) Leave Link 502 at Mon Mar 12 17:57:45 2018, MaxMem= 3087007744 cpu: 13454.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 17:57:46 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 0.52432263D+02 Leave Link 801 at Mon Mar 12 17:57:46 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 17:57:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 17:57:46 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 17:57:46 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 17:57:47 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= 51235 LenP2D= 108867. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 291 Leave Link 701 at Mon Mar 12 17:58:12 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 17:58:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 18:03:36 2018, MaxMem= 3087007744 cpu: 3877.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.82606009D+00 6.46428653D-01-6.05978543D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001965379 -0.000180389 0.001192934 2 6 0.000507644 -0.000057528 0.000294934 3 6 0.000179299 0.000101894 -0.000001473 4 6 0.000479731 -0.000237200 0.000416789 5 6 -0.000174393 0.000072998 -0.000217016 6 6 0.000128511 -0.000271824 0.000200285 7 6 -0.000225015 -0.000112453 -0.000115112 8 8 0.001596702 -0.000113636 0.001337785 9 14 -0.001521504 0.000111310 -0.000129924 10 1 -0.000203455 -0.000208764 0.000050665 11 6 0.001128872 0.000332780 -0.000445599 12 6 -0.000050676 -0.000301185 0.000422617 13 6 -0.000673071 -0.000049515 -0.000412995 14 6 -0.000704683 -0.000074125 -0.000517730 15 6 -0.000580444 -0.000001903 -0.000309692 16 6 -0.000682115 0.000065177 -0.000453169 17 6 -0.000556546 0.000116354 -0.000247277 18 6 -0.000592486 0.000162095 -0.000284125 19 1 -0.000068900 -0.000013405 -0.000053599 20 1 -0.000049596 -0.000002386 -0.000021102 21 1 -0.000064970 0.000007177 -0.000041109 22 1 -0.000042968 0.000017354 -0.000012072 23 1 -0.000061077 0.000031010 -0.000018649 24 1 0.000007292 -0.000021116 0.000080061 25 1 -0.000038883 -0.000044542 0.000049788 26 6 0.000848577 0.000207381 -0.000374697 27 6 -0.000053313 -0.000215325 -0.000259473 28 1 -0.000044123 -0.000020433 -0.000024522 29 1 0.000016103 0.000021413 -0.000007808 30 1 0.000070071 -0.000024687 0.000051886 31 1 0.000060972 0.000039764 -0.000082759 32 1 0.000108078 0.000022076 0.000014541 33 1 -0.000040570 -0.000034822 -0.000077705 34 1 0.000143904 0.000122852 -0.000111239 35 1 0.000173957 0.000029762 0.000073566 36 1 -0.000045069 0.000008962 -0.000034307 37 1 0.000010356 -0.000036536 0.000023138 38 1 -0.000041001 -0.000040262 -0.000005158 39 8 -0.000687365 0.000116438 -0.000108414 40 8 -0.000454965 0.000022283 0.000017220 41 6 0.000099196 0.000129933 0.000061024 42 6 0.000041710 0.000239844 0.000045713 43 1 0.000035971 -0.000023087 0.000016762 44 1 0.000023546 0.000048980 0.000006798 45 1 0.000029989 0.000009273 0.000010636 46 1 0.000001328 0.000048014 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965379 RMS 0.000384916 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 18:03:36 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 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 2.152280 -0.144195 0.526515 2 6 2.003070 1.655928 0.601410 3 6 2.967755 2.480816 0.025006 4 6 0.902849 2.220955 1.238602 5 6 2.837777 3.858873 0.094636 6 6 0.770302 3.602507 1.301485 7 6 1.738042 4.419614 0.734058 8 8 1.057482 -0.843532 1.254511 9 14 -1.326014 -0.961672 -0.222988 10 1 -0.451765 0.205329 -0.415520 11 6 3.808442 -0.646927 1.080088 12 6 2.382810 -0.640083 -1.219756 13 6 -2.998592 -0.283234 -0.667028 14 6 -4.181651 -0.860840 -0.200026 15 6 -3.082842 0.895184 -1.410079 16 6 -5.411806 -0.282940 -0.475335 17 6 -4.310994 1.475492 -1.696504 18 6 -5.475948 0.885048 -1.226112 19 1 -4.132811 -1.760745 0.402085 20 1 -2.174143 1.376085 -1.759049 21 1 -6.321643 -0.735211 -0.100560 22 1 -4.361180 2.390264 -2.273798 23 1 -6.435885 1.339567 -1.437641 24 1 1.643734 -1.423360 -1.406213 25 1 2.183595 0.178863 -1.909957 26 6 4.181136 -1.741750 0.074283 27 6 3.819130 -1.184502 -1.306552 28 1 1.636771 5.496136 0.787954 29 1 3.826347 2.050410 -0.480081 30 1 0.160857 1.569439 1.684497 31 1 5.234059 -2.013831 0.142415 32 1 3.591911 -2.640760 0.275636 33 1 4.508609 -0.372593 -1.551798 34 1 4.510885 0.186926 1.018685 35 1 3.755957 -0.984182 2.114136 36 1 3.591726 4.496207 -0.349111 37 1 -0.087164 4.040153 1.796460 38 1 3.910963 -1.937718 -2.088725 39 8 -0.714127 -2.221160 -1.110841 40 8 -1.572200 -1.794741 1.179912 41 6 -0.835106 -3.434350 -0.367633 42 6 -0.904955 -3.051439 1.116915 43 1 -1.744742 -3.955945 -0.680244 44 1 0.024279 -4.071460 -0.581073 45 1 -1.477232 -3.784245 1.687388 46 1 0.092825 -2.946640 1.542809 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 6.18964 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. Point Number 24 in FORWARD 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 18:03:37 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 2.160011 -0.144879 0.531249 2 6 0 2.008288 1.655200 0.604479 3 6 0 2.969645 2.481831 0.024938 4 6 0 0.907849 2.218339 1.242992 5 6 0 2.835896 3.859649 0.092452 6 6 0 0.771526 3.599616 1.303745 7 6 0 1.735777 4.418449 0.732907 8 8 0 1.068716 -0.844119 1.264342 9 14 0 -1.332976 -0.961886 -0.223459 10 1 0 -0.456523 0.201510 -0.409049 11 6 0 3.820977 -0.642851 1.075863 12 6 0 2.382259 -0.643245 -1.215322 13 6 0 -3.005256 -0.283717 -0.670750 14 6 0 -4.188991 -0.861449 -0.205331 15 6 0 -3.088867 0.895260 -1.413143 16 6 0 -5.418774 -0.282373 -0.480174 17 6 0 -4.316657 1.476654 -1.699087 18 6 0 -5.482095 0.886757 -1.229210 19 1 0 -4.141318 -1.762274 0.395540 20 1 0 -2.180025 1.376132 -1.761711 21 1 0 -6.328983 -0.734545 -0.106160 22 1 0 -4.366140 2.392100 -2.275384 23 1 0 -6.441676 1.342523 -1.439863 24 1 0 1.642651 -1.427272 -1.396540 25 1 0 2.178582 0.174389 -1.905782 26 6 0 4.189830 -1.739647 0.070733 27 6 0 3.818419 -1.186842 -1.309434 28 1 0 1.631444 5.494775 0.784933 29 1 0 3.828490 2.053207 -0.481215 30 1 0 0.168690 1.565379 1.691522 31 1 0 5.243824 -2.009175 0.133051 32 1 0 3.603923 -2.639438 0.278128 33 1 0 4.505727 -0.375277 -1.561850 34 1 0 4.521122 0.193200 1.005383 35 1 0 3.778198 -0.976260 2.112357 36 1 0 3.587143 4.498339 -0.353934 37 1 0 -0.086178 4.035667 1.799713 38 1 0 3.905667 -1.942550 -2.089803 39 8 0 -0.719423 -2.220335 -1.111542 40 8 0 -1.575668 -1.794395 1.180021 41 6 0 -0.834147 -3.433211 -0.366878 42 6 0 -0.904489 -3.049234 1.117428 43 1 0 -1.741453 -3.959513 -0.678386 44 1 0 0.028176 -4.066440 -0.580140 45 1 0 -1.474068 -3.783402 1.688833 46 1 0 0.093138 -2.940602 1.542667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807945 0.000000 3 C 2.794899 1.394057 0.000000 4 C 2.767541 1.391327 2.409167 0.000000 5 C 4.084802 2.409710 1.385940 2.781188 0.000000 6 C 4.067663 2.408175 2.777862 1.389317 2.407586 7 C 4.587440 2.779623 2.402944 2.405439 1.390217 8 O 1.489056 2.750420 4.026363 3.066754 5.159620 9 Si 3.665794 4.324195 5.516651 4.157596 6.381731 10 H 2.801855 3.035745 4.138459 2.942507 4.947070 11 C 1.817523 2.964639 3.404827 4.086644 4.712748 12 C 1.829828 2.955398 3.413117 4.050414 4.710850 13 C 5.305098 5.524602 6.620550 5.023453 7.202015 14 C 6.431629 6.737624 7.904216 6.128663 8.469149 15 C 5.693265 5.534374 6.425797 4.977884 6.793912 16 C 7.647212 7.751897 8.846555 7.017764 9.253314 17 C 7.039247 6.733738 7.554657 6.041638 7.749019 18 C 7.909821 7.749758 8.691896 6.979704 8.931621 19 H 6.507006 7.038497 8.289486 6.485178 8.965456 20 H 5.138779 4.818578 5.561816 4.390047 5.896206 21 H 8.533288 8.702067 9.840058 7.931674 10.253831 22 H 7.543480 7.033488 7.688516 6.342249 7.722025 23 H 8.949115 8.699367 9.592530 7.872755 9.734334 24 H 2.372459 3.693156 4.366074 4.560432 5.620717 25 H 2.457925 2.919454 3.110909 3.963240 4.243365 26 C 2.622122 4.070503 4.394522 5.273637 5.760705 27 C 2.687772 3.875157 3.995013 5.155730 5.328950 28 H 5.670047 3.862242 3.383224 3.386509 2.145664 29 H 2.939470 2.156450 1.085138 3.395630 2.139526 30 H 2.869943 2.138656 3.385666 1.083463 3.864542 31 H 3.625475 4.911067 5.035148 6.156665 6.343726 32 H 2.893402 4.593089 5.166605 5.638951 6.546944 33 H 3.152226 3.879822 3.611165 5.247733 4.843516 34 H 2.431860 2.934706 2.933629 4.148902 4.137182 35 H 2.410317 3.511533 4.119402 4.381799 5.324844 36 H 4.937583 3.390395 2.142697 3.863573 1.082386 37 H 4.912365 3.388510 3.860348 2.144927 3.388840 38 H 3.626134 4.878832 4.992336 6.116161 6.290641 39 O 3.911192 5.040328 6.083681 5.281446 7.145355 40 O 4.134865 5.007564 6.346669 4.719519 7.253476 41 C 4.537041 5.908882 7.043442 6.129130 8.177163 42 C 4.262634 5.556895 6.840697 5.572042 7.922987 43 H 5.588924 6.872503 8.011244 6.991162 9.093163 44 H 4.599842 6.169386 7.204041 6.602732 8.435553 45 H 5.271184 6.548360 7.859280 6.472495 8.918545 46 H 3.620912 5.066497 6.323020 5.231465 7.474574 6 7 8 9 10 6 C 0.000000 7 C 1.387848 0.000000 8 O 4.453836 5.331230 0.000000 9 Si 5.250579 6.267366 2.827640 0.000000 10 H 3.998611 4.888028 2.493979 1.468367 0.000000 11 C 5.229685 5.484746 2.766039 5.324778 4.605966 12 C 5.190571 5.462077 2.813268 3.858536 3.069588 13 C 5.765673 6.823343 4.544875 1.859167 2.607676 14 C 6.839967 7.991276 5.459279 2.857838 3.886219 15 C 5.440373 6.347880 5.242124 2.819129 2.901505 16 C 7.521437 8.646206 6.741396 4.149865 4.986294 17 C 6.278023 7.155467 6.570400 4.126294 4.265071 18 C 7.272086 8.271664 7.219893 4.652332 5.137957 19 H 7.328761 8.535537 5.361183 2.985057 4.252238 20 H 4.801308 5.550884 4.963953 2.924045 2.485939 21 H 8.437417 9.607170 7.524376 5.002552 5.954303 22 H 6.376823 7.098541 7.248478 4.965853 4.854585 23 H 8.040655 9.002943 8.276480 5.734871 6.179526 24 H 5.772348 6.222192 2.783839 3.232191 2.834537 25 H 4.900311 5.017051 3.509822 4.056153 3.030631 26 C 6.458548 6.662057 3.459483 5.585056 5.058347 27 C 6.246794 6.318848 3.781884 5.269423 4.584031 28 H 2.144820 1.082621 6.381855 7.175869 5.814108 29 H 3.862964 3.383477 4.365526 5.983139 4.668546 30 H 2.156827 3.393334 2.607338 3.508450 2.581362 31 H 7.268460 7.347147 4.479810 6.669200 6.137993 32 H 6.928214 7.315092 3.259304 5.238201 5.003041 33 H 6.160816 5.993191 4.474395 6.018792 5.126944 34 H 5.074658 5.068049 3.614166 6.092187 5.174711 35 H 5.534670 5.931042 2.842161 5.619639 5.067296 36 H 3.388702 2.148293 6.123982 7.351099 5.900594 37 H 1.082489 2.145721 5.043086 5.533829 4.440332 38 H 7.214888 7.289611 4.528259 5.646975 5.143017 39 O 6.475212 7.314605 3.276620 1.657961 2.535339 40 O 5.883875 7.054432 2.811210 1.649766 2.785905 41 C 7.404716 8.334422 3.603493 2.525242 3.654527 42 C 6.859369 7.930016 2.962711 2.517658 3.619135 43 H 8.208796 9.180039 4.623519 3.059343 4.363221 44 H 7.929060 8.754046 3.855929 3.408550 4.298790 45 H 7.726573 8.859303 3.909646 3.411411 4.616928 46 H 6.579646 7.583509 2.329047 3.011365 3.739544 11 12 13 14 15 11 C 0.000000 12 C 2.705446 0.000000 13 C 7.055289 5.426891 0.000000 14 C 8.114730 6.651994 1.397003 0.000000 15 C 7.503792 5.686770 1.395752 2.398981 0.000000 16 C 9.376790 7.843901 2.421030 1.386807 2.772312 17 C 8.855154 7.042974 2.424078 2.777469 1.388255 18 C 9.705679 8.011814 2.795821 2.403470 2.400300 19 H 8.069330 6.812060 2.147962 1.083884 3.382525 20 H 6.938311 5.019050 2.150884 3.386005 1.085694 21 H 10.218967 8.782045 3.401347 2.146044 3.855232 22 H 9.352576 7.475155 3.403947 3.860322 2.148352 23 H 10.751402 9.047405 3.878811 3.384694 3.382615 24 H 3.387211 1.092959 4.841232 5.978895 5.270834 25 H 3.500793 1.089378 5.348584 6.671618 5.339324 26 C 1.532743 2.474539 7.378265 8.429240 7.881881 27 C 2.446544 1.538476 6.912749 8.089718 7.215020 28 H 6.522971 6.499233 7.550428 8.675233 6.947547 29 H 3.113403 3.146641 7.224765 8.535299 7.075250 30 H 4.312136 4.269385 4.367313 5.336378 4.549691 31 H 2.186373 3.445639 8.465851 9.508406 8.958806 32 H 2.160984 2.776264 7.080328 8.007776 7.755509 33 H 2.738249 2.168179 7.564212 8.813321 7.701574 34 H 1.092773 3.194668 7.725493 8.856872 8.015865 35 H 1.089638 3.623947 7.364819 8.298250 7.942816 36 H 5.341427 5.350665 8.150347 9.445511 7.659844 37 H 6.138270 6.088993 5.768993 6.695896 5.403771 38 H 3.423132 2.184876 7.247503 8.381140 7.578558 39 O 5.280950 3.481152 3.028171 3.834800 3.925832 40 O 5.519120 4.767390 2.784102 3.101459 4.030945 41 C 5.615852 4.341548 3.837364 4.230252 4.991402 42 C 5.303059 4.693956 3.906263 4.162217 5.170525 43 H 6.709566 5.318923 3.886996 3.976459 5.091583 44 H 5.371093 4.202788 4.849630 5.310079 5.918472 45 H 6.186784 5.758990 4.489985 4.415481 5.841208 46 H 4.403902 4.257280 4.643091 5.070996 5.794463 16 17 18 19 20 16 C 0.000000 17 C 2.407195 0.000000 18 C 1.389939 1.388167 0.000000 19 H 2.142166 3.861200 3.384503 0.000000 20 H 3.857780 2.139912 3.380341 4.283690 0.000000 21 H 1.082971 3.387665 2.146411 2.468564 4.940613 22 H 3.388750 1.082870 2.146135 4.944008 2.464782 23 H 2.146537 2.144970 1.083002 4.277864 4.273919 24 H 7.212089 6.636089 7.492978 6.064493 4.754501 25 H 7.743436 6.627726 7.723418 6.999135 4.523539 26 C 9.734085 9.264836 10.106135 8.337508 7.324000 27 C 9.318340 8.568868 9.529208 8.160605 6.538709 28 H 9.202255 7.595759 8.711660 9.281226 6.162459 29 H 9.537653 8.255849 9.413134 8.879439 6.180643 30 H 6.272974 5.623384 6.397076 5.597233 4.180562 31 H 10.818913 10.339755 11.193191 9.392058 8.376394 32 H 9.356272 9.142603 9.862141 7.795637 7.330743 33 H 9.983705 9.015705 10.072733 8.973657 6.914236 34 H 10.061539 9.331010 10.273206 8.901329 7.345849 35 H 9.580552 9.277423 10.019477 8.141499 7.486159 36 H 10.196945 8.567968 9.801056 9.974272 6.707476 37 H 7.230486 6.056988 6.943049 7.213320 4.913356 38 H 9.606887 8.913486 9.842544 8.423977 6.939520 39 O 5.122325 5.191631 5.687786 3.767026 3.935817 40 O 4.451058 5.148014 5.315368 2.683095 4.367067 41 C 5.564118 6.165179 6.403839 3.782947 5.185241 42 C 5.530517 6.329243 6.477130 3.557309 5.431418 43 H 5.204165 6.101264 6.146718 3.426445 5.462147 44 H 6.633130 7.131305 7.437643 4.862696 5.991148 45 H 5.702850 6.872155 6.810994 3.587727 6.247033 46 H 6.445094 7.033308 7.308570 4.542573 5.892400 21 22 23 24 25 21 H 0.000000 22 H 4.281845 0.000000 23 H 2.470966 2.471348 0.000000 24 H 8.105053 7.173949 8.545758 0.000000 25 H 8.743195 6.920133 8.711514 1.764049 0.000000 26 C 10.568204 9.786737 11.171866 2.956110 3.408117 27 C 10.228499 8.984925 10.568077 2.190744 2.213062 28 H 10.147258 7.413713 9.346987 7.257664 5.987137 29 H 10.539757 8.395585 10.339264 4.210635 2.877767 30 H 7.123276 6.081488 7.317936 4.545838 4.349151 31 H 11.645247 10.840811 12.258012 3.955592 4.280245 32 H 10.121211 9.765178 10.941735 2.849639 3.836493 33 H 10.937963 9.320811 11.082028 3.054705 2.415786 34 H 10.946278 9.725328 11.290842 4.084208 3.736673 35 H 10.350621 9.845220 11.065299 4.132352 4.475289 36 H 11.214901 8.448841 10.569561 6.323049 4.805083 37 H 8.084546 6.133987 7.624974 6.561142 5.811136 38 H 10.494864 9.340579 10.875736 2.422265 2.738269 39 O 5.889442 5.993966 6.748773 2.507900 3.842389 40 O 5.037018 6.103548 6.354690 4.138964 5.243347 41 C 6.127315 7.074717 7.443340 3.349406 4.945659 42 C 6.023295 7.287134 7.515831 3.929213 5.388587 43 H 5.636780 7.055663 7.126256 4.287208 5.827721 44 H 7.193028 7.993535 8.476732 3.199725 4.936213 45 H 6.007306 7.887707 7.793650 4.978434 6.475123 46 H 6.987771 7.930976 8.363279 3.651040 5.093530 26 27 28 29 30 26 C 0.000000 27 C 1.532449 0.000000 28 H 7.706639 7.335751 0.000000 29 H 3.849799 3.344243 4.274873 0.000000 30 H 5.451579 5.468179 4.289721 4.284028 0.000000 31 H 1.089694 2.188327 8.353652 4.345508 6.400254 32 H 1.093583 2.162498 8.385281 4.758986 5.610614 33 H 2.150958 1.093043 6.944523 2.742983 5.758512 34 H 2.172377 2.785083 6.041981 2.479786 4.614902 35 H 2.218205 3.428501 6.945855 3.988335 4.434589 36 H 6.281405 5.769554 2.472785 2.460309 4.946915 37 H 7.391067 7.224076 2.471639 4.945443 2.485757 38 H 2.188569 1.089808 8.291562 4.308083 6.369378 39 O 5.072435 4.658248 8.285295 6.272478 4.793490 40 O 5.871498 5.971824 7.973309 6.838763 3.820013 41 C 5.319775 5.251757 9.333527 7.200974 5.498053 42 C 5.363084 5.627080 8.918609 7.140844 4.772415 43 H 6.377233 6.244846 10.144027 8.198533 6.307895 44 H 4.812168 4.815589 9.790338 7.204321 6.074337 45 H 6.234976 6.613785 9.825772 8.178767 5.595366 46 H 4.515725 5.008780 8.607911 6.556454 4.509072 31 32 33 34 35 31 H 0.000000 32 H 1.762826 0.000000 33 H 2.467205 3.053718 0.000000 34 H 2.476634 3.064962 2.629465 0.000000 35 H 2.670698 2.482122 3.793452 1.773406 0.000000 36 H 6.732718 7.165727 5.104409 4.610236 6.007523 37 H 8.229630 7.777474 7.200148 6.051671 6.336447 38 H 2.595416 2.486725 1.759304 3.810563 4.313713 39 O 6.095402 4.560499 5.559605 6.145717 5.671847 40 O 6.902735 5.325004 6.820199 6.414973 5.495678 41 C 6.262551 4.554401 6.268426 6.611570 5.784197 42 C 6.312882 4.604143 6.602955 6.321644 5.216767 43 H 7.297695 5.588431 7.256343 7.700646 6.866920 44 H 5.651899 3.944480 5.885312 6.391007 5.555305 45 H 7.120282 5.393026 7.611846 7.226532 5.970403 46 H 5.420715 3.743711 5.974099 5.451278 4.214600 36 37 38 39 40 36 H 0.000000 37 H 4.283171 0.000000 38 H 6.678304 8.173264 0.000000 39 O 8.016300 6.929211 4.735569 0.000000 40 O 8.282883 6.049151 6.384257 2.483111 0.000000 41 C 9.080609 7.812663 5.258933 1.427850 2.372439 42 C 8.905365 7.164563 5.886313 2.385295 1.424436 43 H 10.001723 8.532515 6.160374 2.063228 2.858128 44 H 9.277545 8.445171 4.671716 2.061406 3.291302 45 H 9.918467 7.942064 6.827033 3.294658 2.055568 46 H 8.434632 6.983306 5.359695 2.867728 2.056748 41 42 43 44 45 41 C 0.000000 42 C 1.534781 0.000000 43 H 1.094183 2.180382 0.000000 44 H 1.090899 2.187763 1.775577 0.000000 45 H 2.181302 1.090837 2.388773 2.735888 0.000000 46 H 2.179193 1.089903 3.055647 2.403755 1.785444 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): 0.3047428 0.1562313 0.1162775 Leave Link 202 at Mon Mar 12 18:03:37 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 2275.7760241694 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034599789 Hartrees. Nuclear repulsion after empirical dispersion term = 2275.7725641905 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3762 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 = 249 GePol: Fraction of low-weight points (<1% of avg) = 6.62% GePol: Cavity surface area = 410.441 Ang**2 GePol: Cavity volume = 520.530 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0087639549 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2275.7638002356 Hartrees. Leave Link 301 at Mon Mar 12 18:03:38 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51208 LenP2D= 108791. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.25D-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 Mon Mar 12 18:03:41 2018, MaxMem= 3087007744 cpu: 40.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 18:03:42 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000035 0.000042 -0.000153 Rot= 1.000000 0.000012 -0.000034 -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= -1555.76000959685 Leave Link 401 at Mon Mar 12 18:03:51 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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-14 for 3728 3496. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 6.89D-10 for 1392 1378. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 513. Iteration 2 A*A^-1 deviation from orthogonality is 1.03D-14 for 1993 143. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 286. Iteration 2 A^-1*A deviation from orthogonality is 8.81D-16 for 1812 1701. E= -1556.37405098748 DIIS: error= 3.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37405098748 IErMin= 1 ErrMin= 3.50D-04 ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-05 BMatP= 8.85D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=7.34D-04 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 E= -1556.37416533785 Delta-E= -0.000114350368 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37416533785 IErMin= 2 ErrMin= 5.13D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 8.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=3.08D-04 DE=-1.14D-04 OVMax= 4.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.85D-06 CP: 1.00D+00 1.10D+00 E= -1556.37417036312 Delta-E= -0.000005025270 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37417036312 IErMin= 3 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-07 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.375D+00 0.674D+00 Coeff: -0.490D-01 0.375D+00 0.674D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.27D-04 DE=-5.03D-06 OVMax= 1.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.12D+00 8.92D-01 E= -1556.37417082786 Delta-E= -0.000000464743 Rises=F Damp=F DIIS: error= 8.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37417082786 IErMin= 4 ErrMin= 8.98D-06 ErrMax= 8.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02-0.345D-01 0.352D+00 0.687D+00 Coeff: -0.413D-02-0.345D-01 0.352D+00 0.687D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=8.93D-05 DE=-4.65D-07 OVMax= 7.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.59D-07 CP: 1.00D+00 1.12D+00 9.76D-01 7.62D-01 E= -1556.37417099283 Delta-E= -0.000000164971 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37417099283 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.432D-01 0.996D-01 0.291D+00 0.651D+00 Coeff: 0.179D-02-0.432D-01 0.996D-01 0.291D+00 0.651D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=2.63D-05 DE=-1.65D-07 OVMax= 2.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.12D+00 1.01D+00 8.27D-01 7.69D-01 E= -1556.37417100398 Delta-E= -0.000000011148 Rises=F Damp=F DIIS: error= 7.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37417100398 IErMin= 6 ErrMin= 7.22D-07 ErrMax= 7.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.156D-01 0.103D-01 0.568D-01 0.271D+00 0.676D+00 Coeff: 0.113D-02-0.156D-01 0.103D-01 0.568D-01 0.271D+00 0.676D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=6.76D-06 DE=-1.11D-08 OVMax= 6.50D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 1.12D+00 1.01D+00 8.33D-01 8.36D-01 CP: 9.25D-01 E= -1556.37417100504 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37417100504 IErMin= 7 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.857D-03-0.101D-01-0.174D-01 0.314D-01 0.306D+00 Coeff-Com: 0.691D+00 Coeff: 0.272D-03-0.857D-03-0.101D-01-0.174D-01 0.314D-01 0.306D+00 Coeff: 0.691D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=1.83D-06 DE=-1.06D-09 OVMax= 2.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.12D+00 1.01D+00 8.35D-01 8.56D-01 CP: 1.00D+00 9.06D-01 E= -1556.37417100512 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37417100512 IErMin= 8 ErrMin= 9.49D-08 ErrMax= 9.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-04 0.161D-02-0.504D-02-0.133D-01-0.190D-01 0.332D-01 Coeff-Com: 0.238D+00 0.764D+00 Coeff: -0.335D-04 0.161D-02-0.504D-02-0.133D-01-0.190D-01 0.332D-01 Coeff: 0.238D+00 0.764D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=3.84D-07 DE=-7.73D-11 OVMax= 9.06D-07 Error on total polarization charges = 0.01649 SCF Done: E(RM062X) = -1556.37417101 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0036 KE= 1.550795295610D+03 PE=-8.210510285452D+03 EE= 2.827577018601D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.50 (included in total energy above) Leave Link 502 at Mon Mar 12 18:22:33 2018, MaxMem= 3087007744 cpu: 13382.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 18:22:33 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 0.50865359D+02 Leave Link 801 at Mon Mar 12 18:22:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 18:22:33 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 18:22:34 2018, MaxMem= 3087007744 cpu: 4.7 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 18:22:34 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 18:22:34 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= 51208 LenP2D= 108791. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 292 Leave Link 701 at Mon Mar 12 18:23:00 2018, MaxMem= 3087007744 cpu: 307.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 18:23:00 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 18:28:22 2018, MaxMem= 3087007744 cpu: 3864.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.80740186D+00 6.47164641D-01-6.18711243D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001920991 -0.000145785 0.001152651 2 6 0.000509307 -0.000046700 0.000263222 3 6 0.000163283 0.000106867 -0.000018365 4 6 0.000467922 -0.000249676 0.000415021 5 6 -0.000178578 0.000075632 -0.000223368 6 6 0.000126020 -0.000273033 0.000212980 7 6 -0.000224234 -0.000109937 -0.000111368 8 8 0.001473202 -0.000110291 0.001287013 9 14 -0.002098709 -0.000528122 -0.000209161 10 1 0.000382651 0.000530647 0.000083887 11 6 0.001353293 0.000538691 -0.000169768 12 6 -0.000052493 -0.000300036 0.000394609 13 6 -0.000561324 -0.000103745 -0.000314740 14 6 -0.000667656 -0.000053348 -0.000477524 15 6 -0.000543401 0.000013393 -0.000260762 16 6 -0.000650023 0.000045965 -0.000453533 17 6 -0.000535931 0.000107571 -0.000242948 18 6 -0.000570134 0.000146338 -0.000297838 19 1 -0.000048700 0.000000084 -0.000044136 20 1 -0.000031428 0.000006052 -0.000009886 21 1 -0.000047234 -0.000001471 -0.000040651 22 1 -0.000031448 0.000006360 -0.000013985 23 1 -0.000034621 0.000008024 -0.000022576 24 1 0.000015826 -0.000017333 0.000071747 25 1 -0.000032150 -0.000048125 0.000038810 26 6 0.000845009 0.000193532 -0.000324695 27 6 -0.000067877 -0.000224793 -0.000279583 28 1 -0.000037040 -0.000021003 -0.000020842 29 1 0.000006885 0.000017269 -0.000007617 30 1 0.000068172 -0.000017803 0.000034157 31 1 0.000026373 0.000039078 -0.000068517 32 1 0.000097801 0.000024317 0.000008489 33 1 -0.000052725 -0.000042728 -0.000055469 34 1 -0.000173713 -0.000218822 -0.000007326 35 1 0.000118534 0.000150759 -0.000403738 36 1 -0.000042942 0.000004831 -0.000028949 37 1 0.000011235 -0.000029866 0.000022057 38 1 -0.000030092 -0.000016269 0.000017872 39 8 -0.000649964 0.000088853 -0.000093127 40 8 -0.000425013 0.000083366 0.000036301 41 6 0.000071979 0.000087991 0.000064302 42 6 0.000075007 0.000190705 0.000067572 43 1 0.000044445 -0.000008365 0.000021160 44 1 0.000004976 0.000047436 0.000008854 45 1 0.000022037 0.000018350 0.000005212 46 1 -0.000017520 0.000035139 -0.000005439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098709 RMS 0.000403593 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 18:28:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.160011 -0.144879 0.531249 2 6 2.008288 1.655200 0.604479 3 6 2.969645 2.481831 0.024938 4 6 0.907849 2.218339 1.242992 5 6 2.835896 3.859649 0.092452 6 6 0.771526 3.599616 1.303745 7 6 1.735777 4.418449 0.732907 8 8 1.068716 -0.844119 1.264342 9 14 -1.332976 -0.961886 -0.223459 10 1 -0.456523 0.201510 -0.409049 11 6 3.820977 -0.642851 1.075863 12 6 2.382259 -0.643245 -1.215322 13 6 -3.005256 -0.283717 -0.670750 14 6 -4.188991 -0.861449 -0.205331 15 6 -3.088867 0.895260 -1.413143 16 6 -5.418774 -0.282373 -0.480174 17 6 -4.316657 1.476654 -1.699087 18 6 -5.482095 0.886757 -1.229210 19 1 -4.141318 -1.762274 0.395540 20 1 -2.180025 1.376132 -1.761711 21 1 -6.328983 -0.734545 -0.106160 22 1 -4.366140 2.392100 -2.275384 23 1 -6.441676 1.342523 -1.439863 24 1 1.642651 -1.427272 -1.396540 25 1 2.178582 0.174389 -1.905782 26 6 4.189830 -1.739647 0.070733 27 6 3.818419 -1.186842 -1.309434 28 1 1.631444 5.494775 0.784933 29 1 3.828490 2.053207 -0.481215 30 1 0.168690 1.565379 1.691522 31 1 5.243824 -2.009175 0.133051 32 1 3.603923 -2.639438 0.278128 33 1 4.505727 -0.375277 -1.561850 34 1 4.521122 0.193200 1.005383 35 1 3.778198 -0.976260 2.112357 36 1 3.587143 4.498339 -0.353934 37 1 -0.086178 4.035667 1.799713 38 1 3.905667 -1.942550 -2.089803 39 8 -0.719423 -2.220335 -1.111542 40 8 -1.575668 -1.794395 1.180021 41 6 -0.834147 -3.433211 -0.366878 42 6 -0.904489 -3.049234 1.117428 43 1 -1.741453 -3.959513 -0.678386 44 1 0.028176 -4.066440 -0.580140 45 1 -1.474068 -3.783402 1.688833 46 1 0.093138 -2.940602 1.542667 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 6.45862 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. Point Number 25 in FORWARD 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 18:28:23 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 2.167691 -0.145486 0.535710 2 6 0 2.013426 1.654605 0.607141 3 6 0 2.971429 2.482919 0.024469 4 6 0 0.912860 2.215824 1.247180 5 6 0 2.833991 3.860509 0.089945 6 6 0 0.772858 3.596815 1.305981 7 6 0 1.733597 4.417363 0.731607 8 8 0 1.081292 -0.845613 1.275208 9 14 0 -1.341235 -0.962197 -0.224364 10 1 0 -0.457867 0.205905 -0.391622 11 6 0 3.832373 -0.639619 1.072153 12 6 0 2.381681 -0.646497 -1.211350 13 6 0 -3.011699 -0.284455 -0.674779 14 6 0 -4.195835 -0.862120 -0.210298 15 6 0 -3.094520 0.895514 -1.415829 16 6 0 -5.425269 -0.282072 -0.484730 17 6 0 -4.322007 1.477622 -1.701556 18 6 0 -5.487848 0.887871 -1.232490 19 1 0 -4.148829 -1.763494 0.389778 20 1 0 -2.185397 1.376763 -1.763179 21 1 0 -6.335642 -0.734365 -0.111358 22 1 0 -4.370781 2.393553 -2.277088 23 1 0 -6.447108 1.344132 -1.443073 24 1 0 1.641949 -1.431594 -1.387353 25 1 0 2.173562 0.169511 -1.902440 26 6 0 4.198532 -1.737149 0.067153 27 6 0 3.817879 -1.188708 -1.312342 28 1 0 1.626371 5.493487 0.781924 29 1 0 3.830411 2.055855 -0.482732 30 1 0 0.176378 1.561354 1.697869 31 1 0 5.253419 -2.004145 0.124187 32 1 0 3.615955 -2.637818 0.279939 33 1 0 4.502542 -0.376972 -1.571132 34 1 0 4.529841 0.196241 1.001360 35 1 0 3.791853 -0.973536 2.106694 36 1 0 3.582589 4.500513 -0.359018 37 1 0 -0.084974 4.031389 1.803039 38 1 0 3.901593 -1.946477 -2.090988 39 8 0 -0.724401 -2.218876 -1.112398 40 8 0 -1.578891 -1.793666 1.180215 41 6 0 -0.833436 -3.431720 -0.366118 42 6 0 -0.904051 -3.046939 1.117986 43 1 0 -1.738727 -3.961870 -0.676572 44 1 0 0.031323 -4.061408 -0.579643 45 1 0 -1.471458 -3.782271 1.689984 46 1 0 0.093278 -2.934904 1.542727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808101 0.000000 3 C 2.795688 1.394052 0.000000 4 C 2.767052 1.391353 2.409164 0.000000 5 C 4.085420 2.409737 1.385976 2.781174 0.000000 6 C 4.067394 2.408229 2.777904 1.389314 2.407602 7 C 4.587635 2.779681 2.402986 2.405452 1.390210 8 O 1.489059 2.750687 4.026921 3.066195 5.159882 9 Si 3.682023 4.335067 5.525379 4.164878 6.386689 10 H 2.806595 3.033735 4.137390 2.933316 4.942101 11 C 1.817445 2.964501 3.404278 4.087511 4.713030 12 C 1.830034 2.955942 3.415888 4.049036 4.712860 13 C 5.320778 5.536710 6.629112 5.034629 7.206776 14 C 6.447058 6.749595 7.912905 6.139767 8.474186 15 C 5.708157 5.546147 6.433510 4.989382 6.797485 16 C 7.662440 7.763832 8.854885 7.029287 9.257786 17 C 7.053795 6.745304 7.562010 6.053414 7.752157 18 C 7.924749 7.761523 8.699626 6.991516 8.935235 19 H 6.522091 7.050109 8.298406 6.495445 8.971014 20 H 5.152816 4.829672 5.568853 4.400623 5.898925 21 H 8.548225 8.713803 9.848398 7.942923 10.258439 22 H 7.557127 7.044354 7.695011 6.353653 7.724218 23 H 8.963777 8.710936 9.599966 7.884569 9.737612 24 H 2.372478 3.693322 4.368543 4.558069 5.622253 25 H 2.458422 2.920471 3.114711 3.961928 4.246084 26 C 2.622451 4.070660 4.395063 5.273907 5.761620 27 C 2.688258 3.876196 3.998048 5.155689 5.331889 28 H 5.670244 3.862302 3.383259 3.386538 2.145647 29 H 2.940708 2.156446 1.085120 3.395628 2.139530 30 H 2.868666 2.138488 3.385537 1.083447 3.864510 31 H 3.625698 4.910932 5.034995 6.157086 6.344208 32 H 2.893891 4.593480 5.167458 5.639159 6.547963 33 H 3.153395 3.881737 3.615138 5.248933 4.847627 34 H 2.431740 2.935060 2.934597 4.149903 4.139257 35 H 2.406566 3.509785 4.117747 4.381710 5.324732 36 H 4.938399 3.390417 2.142724 3.863565 1.082392 37 H 4.911914 3.388592 3.860397 2.144977 3.388842 38 H 3.626227 4.879843 4.995989 6.115606 6.294229 39 O 3.921658 5.045430 6.087569 5.283445 7.146097 40 O 4.143521 5.012358 6.350617 4.721157 7.254786 41 C 4.540859 5.909532 7.043615 6.127564 8.175245 42 C 4.265334 5.556721 6.840647 5.569069 7.921026 43 H 5.594150 6.875417 8.013259 6.992541 9.093234 44 H 4.598101 6.165225 7.199819 6.596820 8.429714 45 H 5.272756 6.548021 7.859121 6.469790 8.916787 46 H 3.619133 5.062201 6.319942 5.223893 7.469921 6 7 8 9 10 6 C 0.000000 7 C 1.387885 0.000000 8 O 4.453229 5.331033 0.000000 9 Si 5.253184 6.269620 2.851482 0.000000 10 H 3.986830 4.878579 2.500605 1.474034 0.000000 11 C 5.230935 5.485790 2.766246 5.343336 4.611259 12 C 5.189505 5.462396 2.813118 3.864442 3.075967 13 C 5.771528 6.826628 4.568361 1.858133 2.615854 14 C 6.846102 7.994891 5.482250 2.856388 3.891781 15 C 5.446273 6.350245 5.264087 2.818632 2.911443 16 C 7.527894 8.649481 6.763896 4.148456 4.992181 17 C 6.284418 7.157702 6.591979 4.125508 4.273731 18 C 7.278644 8.274313 7.242038 4.651179 5.145177 19 H 7.334531 8.539483 5.383369 2.983594 4.255857 20 H 4.806209 5.552271 4.984176 2.924260 2.497286 21 H 8.443859 9.610594 7.546248 5.000878 5.959102 22 H 6.383043 7.100104 7.268844 4.965166 4.863299 23 H 8.047347 9.005438 8.298243 5.733615 6.186446 24 H 5.770118 6.221630 2.783333 3.236088 2.842905 25 H 4.899220 5.017570 3.510126 4.055922 3.034521 26 C 6.459188 6.662988 3.459974 5.601299 5.066358 27 C 6.247320 6.320600 3.781804 5.277448 4.590716 28 H 2.144874 1.082624 6.381585 7.176013 5.803429 29 H 3.862989 3.383484 4.366523 5.993439 4.671182 30 H 2.156957 3.393432 2.605955 3.516596 2.570114 31 H 7.269307 7.348052 4.480368 6.685553 6.145663 32 H 6.928681 7.315931 3.259920 5.256973 5.013360 33 H 6.162736 5.996274 4.475068 6.025446 5.131924 34 H 5.076576 5.070465 3.612886 6.108512 5.178583 35 H 5.535665 5.932038 2.838111 5.637602 5.068805 36 H 3.388729 2.148290 6.124397 7.355500 5.896610 37 H 1.082495 2.145727 5.042214 5.533937 4.426050 38 H 7.215017 7.291481 4.527392 5.651578 5.150289 39 O 6.473995 7.313123 3.293485 1.657809 2.543643 40 O 5.882502 7.053418 2.825669 1.649443 2.779506 41 C 7.401109 8.330832 3.612214 2.525173 3.657051 42 C 6.854694 7.926050 2.968525 2.517773 3.613722 43 H 8.208062 9.178863 4.633897 3.059498 4.369455 44 H 7.921732 8.746809 3.858011 3.408115 4.299375 45 H 7.722391 8.855780 3.913123 3.410939 4.611507 46 H 6.571243 7.576568 2.326558 3.011978 3.729631 11 12 13 14 15 11 C 0.000000 12 C 2.705355 0.000000 13 C 7.072428 5.432084 0.000000 14 C 8.133038 6.656749 1.397003 0.000000 15 C 7.518547 5.692837 1.395829 2.399057 0.000000 16 C 9.394448 7.849156 2.421041 1.386822 2.772371 17 C 8.869617 7.049229 2.424065 2.777438 1.388241 18 C 9.721684 8.017745 2.795837 2.403465 2.400352 19 H 8.088778 6.816074 2.148000 1.083870 3.382618 20 H 6.951149 5.025565 2.151054 3.386133 1.085706 21 H 10.237100 8.786890 3.401244 2.145900 3.855259 22 H 9.365323 7.481540 3.403854 3.860263 2.148192 23 H 10.767050 9.053387 3.878737 3.384599 3.382579 24 H 3.387382 1.092959 4.845630 5.982430 5.277346 25 H 3.500650 1.089398 5.347913 6.670594 5.340091 26 C 1.532537 2.474882 7.392443 8.444409 7.894223 27 C 2.446942 1.538459 6.918620 8.095725 7.220523 28 H 6.524237 6.499464 7.551045 8.676193 6.946818 29 H 3.111793 3.151572 7.233837 8.544555 7.083201 30 H 4.313016 4.266325 4.381816 5.350755 4.564782 31 H 2.186308 3.445831 8.479851 9.523891 8.970383 32 H 2.160380 2.777181 7.097577 8.026051 7.771135 33 H 2.739538 2.167980 7.568080 8.817539 7.704460 34 H 1.090933 3.197012 7.740500 8.872748 8.028865 35 H 1.087850 3.620077 7.382395 8.317693 7.957616 36 H 5.341497 5.353537 8.153543 9.449012 7.661375 37 H 6.139879 6.087162 5.773371 6.700682 5.408530 38 H 3.423175 2.184912 7.249936 8.383385 7.581448 39 O 5.294384 3.482803 3.027413 3.834765 3.925425 40 O 5.534012 4.766730 2.787770 3.106396 4.033393 41 C 5.624432 4.336919 3.839972 4.234719 4.993931 42 C 5.313286 4.688706 3.909924 4.168166 5.173133 43 H 6.718076 5.315585 3.891509 3.982868 5.096945 44 H 5.374482 4.193431 4.851228 5.314200 5.919559 45 H 6.195853 5.753043 4.494348 4.422735 5.844833 46 H 4.412551 4.249534 4.645761 5.076024 5.795447 16 17 18 19 20 16 C 0.000000 17 C 2.407151 0.000000 18 C 1.389902 1.388170 0.000000 19 H 2.142118 3.861152 3.384444 0.000000 20 H 3.857841 2.139877 3.380359 4.283865 0.000000 21 H 1.082938 3.387675 2.146472 2.468277 4.940639 22 H 3.388726 1.082841 2.146183 4.943933 2.464521 23 H 2.146419 2.144921 1.082912 4.277705 4.273840 24 H 7.216764 6.643119 7.499194 6.066421 4.762005 25 H 7.743130 6.629022 7.724124 6.997386 4.525194 26 C 9.748813 9.276997 10.119573 8.353635 7.334925 27 C 9.324307 8.574296 9.534942 8.166764 6.544022 28 H 9.202560 7.594606 8.711009 9.282806 6.160725 29 H 9.546387 8.263281 9.421055 8.889149 6.187944 30 H 6.288116 5.639023 6.412803 5.610092 4.194152 31 H 10.833776 10.351079 11.206211 9.409077 8.386220 32 H 9.374325 9.158298 9.879127 7.814626 7.344854 33 H 9.987527 9.018270 10.075833 8.978521 6.916719 34 H 10.076778 9.343603 10.287008 8.918179 7.357359 35 H 9.599424 9.292238 10.036326 8.162492 7.498490 36 H 10.199531 8.568718 9.802396 9.978643 6.708140 37 H 7.235923 6.062703 6.948899 7.217541 4.916983 38 H 9.609404 8.916485 9.845413 8.425970 6.942826 39 O 5.122825 5.191722 5.688298 3.767043 3.935308 40 O 4.455510 5.150788 5.318997 2.688918 4.368414 41 C 5.569495 6.168887 6.408824 3.787637 5.186626 42 C 5.536659 6.332764 6.482180 3.564562 5.432504 43 H 5.212322 6.108355 6.155075 3.431990 5.466373 44 H 6.638281 7.133795 7.441964 4.867634 5.990686 45 H 5.710813 6.877111 6.817805 3.596431 6.248974 46 H 6.449996 7.034949 7.311936 4.549392 5.891676 21 22 23 24 25 21 H 0.000000 22 H 4.281932 0.000000 23 H 2.471040 2.471437 0.000000 24 H 8.109023 7.181663 8.552227 0.000000 25 H 8.742513 6.922077 8.712445 1.763935 0.000000 26 C 10.583301 9.797514 11.185022 2.957206 3.408102 27 C 10.234392 8.989854 10.573662 2.190729 2.212861 28 H 10.147795 7.411678 9.346059 7.256910 5.987483 29 H 10.548549 8.401981 10.346796 4.215448 2.884269 30 H 7.137930 6.096679 7.333708 4.541391 4.346056 31 H 11.660797 10.850396 12.270681 3.956677 4.279898 32 H 10.139553 9.779623 10.958555 2.851586 3.837235 33 H 10.941888 9.322555 11.084829 3.054341 2.415069 34 H 10.961884 9.736399 11.304261 4.086039 3.739629 35 H 10.370300 9.858165 11.081911 4.127986 4.471977 36 H 11.217692 8.448335 10.570371 6.325618 4.808855 37 H 8.090005 6.139877 7.631209 6.557823 5.809101 38 H 10.497101 9.343589 10.878580 2.422023 2.738439 39 O 5.889982 5.993921 6.749352 2.508989 3.837545 40 O 5.041523 6.105767 6.358219 4.134890 5.238105 41 C 6.133099 7.078024 7.448617 3.342298 4.936719 42 C 6.030047 7.289972 7.521037 3.920227 5.379612 43 H 5.645165 7.062631 7.135126 4.282111 5.820401 44 H 7.199080 7.995396 8.481476 3.187858 4.923380 45 H 6.016216 7.892055 7.800842 4.968801 6.465931 46 H 6.993524 7.931662 8.366707 3.639188 5.082731 26 27 28 29 30 26 C 0.000000 27 C 1.532544 0.000000 28 H 7.707724 7.337602 0.000000 29 H 3.850295 3.348970 4.274864 0.000000 30 H 5.451338 5.466694 4.289884 4.283866 0.000000 31 H 1.089646 2.188454 8.354795 4.344757 6.400439 32 H 1.093562 2.162418 8.386212 4.760066 5.610193 33 H 2.150927 1.093001 6.947771 2.748640 5.758401 34 H 2.172672 2.788941 6.044759 2.479899 4.615333 35 H 2.215450 3.425899 6.947426 3.985452 4.434464 36 H 6.282470 5.773337 2.472759 2.460299 4.946889 37 H 7.391735 7.224076 2.471661 4.945475 2.486048 38 H 2.188507 1.089729 8.293571 4.313956 6.366910 39 O 5.085142 4.661923 8.282218 6.278225 4.795743 40 O 5.883937 5.975278 7.970881 6.844323 3.821662 41 C 5.327288 5.249874 9.328879 7.202677 5.496414 42 C 5.371792 5.626379 8.913745 7.142544 4.768643 43 H 6.383850 6.242635 10.141738 8.201578 6.309643 44 H 4.815201 4.809081 9.782335 7.201623 6.068243 45 H 6.242186 6.611929 9.821446 8.180111 5.591936 46 H 4.523830 5.007322 8.600405 6.555633 4.499701 31 32 33 34 35 31 H 0.000000 32 H 1.762694 0.000000 33 H 2.466905 3.053511 0.000000 34 H 2.476832 3.063907 2.635723 0.000000 35 H 2.669956 2.477460 3.793069 1.770527 0.000000 36 H 6.733182 7.166948 5.109343 4.612448 6.007390 37 H 8.230714 7.777855 7.201665 6.053723 6.338081 38 H 2.595720 2.486128 1.759186 3.814256 4.310358 39 O 6.108157 4.577423 5.560933 6.156933 5.684186 40 O 6.916644 5.339430 6.823545 6.427156 5.511431 41 C 6.271219 4.565605 6.265478 6.617918 5.792303 42 C 6.323725 4.615209 6.602373 6.329218 5.227624 43 H 7.305067 5.598271 7.252942 7.707157 6.874883 44 H 5.656678 3.951592 5.877919 6.392481 5.558143 45 H 7.130037 5.401830 7.610494 7.233142 5.980391 46 H 5.431908 3.753951 5.973336 5.457127 4.224273 36 37 38 39 40 36 H 0.000000 37 H 4.283175 0.000000 38 H 6.683200 8.172578 0.000000 39 O 8.016728 6.926359 4.736207 0.000000 40 O 8.284130 6.045739 6.384342 2.483350 0.000000 41 C 9.078637 7.807909 5.253724 1.428220 2.372777 42 C 8.903679 7.158415 5.882409 2.385911 1.424771 43 H 10.001458 8.530858 6.154314 2.063208 2.859075 44 H 9.271821 8.437065 4.662198 2.061521 3.291283 45 H 9.916970 7.936522 6.821697 3.294790 2.055713 46 H 8.430738 6.973433 5.355757 2.868968 2.056694 41 42 43 44 45 41 C 0.000000 42 C 1.534799 0.000000 43 H 1.094070 2.180417 0.000000 44 H 1.090829 2.187697 1.775493 0.000000 45 H 2.181173 1.090800 2.388362 2.736325 0.000000 46 H 2.179293 1.089780 3.055517 2.403603 1.785529 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): 0.3046986 0.1557748 0.1160522 Leave Link 202 at Mon Mar 12 18:28:24 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 2274.3408285169 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034562592 Hartrees. Nuclear repulsion after empirical dispersion term = 2274.3373722577 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3764 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-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) = 6.67% GePol: Cavity surface area = 410.722 Ang**2 GePol: Cavity volume = 520.919 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0087792696 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2274.3285929882 Hartrees. Leave Link 301 at Mon Mar 12 18:28:24 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= 51190 LenP2D= 108743. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.26D-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= 962 962 962 963 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 18:28:27 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 18:28:28 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000012 0.000050 -0.000076 Rot= 1.000000 0.000008 -0.000028 -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= -1555.76070352378 Leave Link 401 at Mon Mar 12 18:28:37 2018, MaxMem= 3087007744 cpu: 115.2 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 1.44D-14 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 1.06D-14 for 2790 979. Iteration 1 A^-1*A deviation from unit magnitude is 1.39D-14 for 2447. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-09 for 1776 1746. Iteration 2 A*A^-1 deviation from unit magnitude is 1.27D-14 for 2096. Iteration 2 A*A^-1 deviation from orthogonality is 1.19D-14 for 2261 604. Iteration 2 A^-1*A deviation from unit magnitude is 2.33D-15 for 2447. Iteration 2 A^-1*A deviation from orthogonality is 8.35D-16 for 1852 1241. E= -1556.37432548089 DIIS: error= 2.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37432548089 IErMin= 1 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-05 BMatP= 9.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=8.71D-04 OVMax= 1.71D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.08D-05 CP: 1.00D+00 E= -1556.37444202850 Delta-E= -0.000116547611 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37444202850 IErMin= 2 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 9.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-01 0.107D+01 Coeff: -0.732D-01 0.107D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=2.22D-04 DE=-1.17D-04 OVMax= 5.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 1.00D+00 1.08D+00 E= -1556.37444646179 Delta-E= -0.000004433291 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37444646179 IErMin= 3 ErrMin= 2.86D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 3.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.521D+00 0.539D+00 Coeff: -0.601D-01 0.521D+00 0.539D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=2.66D-04 DE=-4.43D-06 OVMax= 2.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.11D+00 8.28D-01 E= -1556.37444841146 Delta-E= -0.000001949671 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37444841146 IErMin= 4 ErrMin= 9.71D-06 ErrMax= 9.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-02-0.668D-03 0.208D+00 0.802D+00 Coeff: -0.879D-02-0.668D-03 0.208D+00 0.802D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.07D-04 DE=-1.95D-06 OVMax= 9.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.94D-07 CP: 1.00D+00 1.11D+00 9.34D-01 8.38D-01 E= -1556.37444858520 Delta-E= -0.000000173735 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37444858520 IErMin= 5 ErrMin= 3.46D-06 ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.969D-03-0.466D-01 0.538D-01 0.386D+00 0.606D+00 Coeff: 0.969D-03-0.466D-01 0.538D-01 0.386D+00 0.606D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=3.05D-05 DE=-1.74D-07 OVMax= 2.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.11D+00 9.51D-01 9.17D-01 7.98D-01 E= -1556.37444861238 Delta-E= -0.000000027185 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37444861238 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.176D-01 0.773D-04 0.628D-01 0.218D+00 0.735D+00 Coeff: 0.115D-02-0.176D-01 0.773D-04 0.628D-01 0.218D+00 0.735D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.11D-08 MaxDP=5.05D-06 DE=-2.72D-08 OVMax= 1.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.12D-08 CP: 1.00D+00 1.11D+00 9.58D-01 9.24D-01 8.56D-01 CP: 9.99D-01 E= -1556.37444861406 Delta-E= -0.000000001679 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37444861406 IErMin= 7 ErrMin= 6.24D-07 ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.237D-02-0.600D-02-0.173D-01 0.266D-01 0.320D+00 Coeff-Com: 0.679D+00 Coeff: 0.389D-03-0.237D-02-0.600D-02-0.173D-01 0.266D-01 0.320D+00 Coeff: 0.679D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=1.10D-06 DE=-1.68D-09 OVMax= 5.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.11D+00 9.59D-01 9.25D-01 8.69D-01 CP: 1.07D+00 9.70D-01 E= -1556.37444861443 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37444861443 IErMin= 8 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-04 0.178D-02-0.235D-02-0.168D-01-0.216D-01 0.193D-01 Coeff-Com: 0.266D+00 0.754D+00 Coeff: -0.131D-04 0.178D-02-0.235D-02-0.168D-01-0.216D-01 0.193D-01 Coeff: 0.266D+00 0.754D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.85D-09 MaxDP=4.87D-07 DE=-3.63D-10 OVMax= 1.89D-06 Error on total polarization charges = 0.01647 SCF Done: E(RM062X) = -1556.37444861 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0036 KE= 1.550792877470D+03 PE=-8.207634091194D+03 EE= 2.826138172121D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.51 (included in total energy above) Leave Link 502 at Mon Mar 12 18:47:19 2018, MaxMem= 3087007744 cpu: 13381.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 18:47:19 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 0.48867398D+02 Leave Link 801 at Mon Mar 12 18:47:19 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 18:47:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 18:47:20 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 18:47:20 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 18:47:20 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= 51190 LenP2D= 108743. LDataN: DoStor=T MaxTD1= 7 Len= 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 18:47:45 2018, MaxMem= 3087007744 cpu: 307.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 18:47:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 18:53:07 2018, MaxMem= 3087007744 cpu: 3853.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.77325258D+00 6.43170659D-01-6.37440958D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001710286 -0.000227268 0.001021883 2 6 0.000453419 -0.000065270 0.000268340 3 6 0.000157007 0.000083932 -0.000032246 4 6 0.000468265 -0.000216967 0.000399299 5 6 -0.000178764 0.000062609 -0.000219737 6 6 0.000144342 -0.000259158 0.000206936 7 6 -0.000219613 -0.000123105 -0.000092112 8 8 0.001505402 -0.000007548 0.001156385 9 14 -0.000385051 0.001063162 0.000146648 10 1 -0.000973362 -0.001173569 -0.000056739 11 6 0.000550750 -0.000061036 -0.000830747 12 6 -0.000075387 -0.000318098 0.000396630 13 6 -0.000688720 0.000086280 -0.000393057 14 6 -0.000617483 -0.000085763 -0.000468543 15 6 -0.000515958 0.000013264 -0.000258878 16 6 -0.000609329 0.000028128 -0.000456319 17 6 -0.000491031 0.000089014 -0.000239031 18 6 -0.000520990 0.000085244 -0.000318197 19 1 -0.000063524 -0.000022347 -0.000043720 20 1 -0.000050231 -0.000009147 -0.000016815 21 1 -0.000063287 0.000007645 -0.000034736 22 1 -0.000041103 0.000022913 -0.000009033 23 1 -0.000082376 0.000042495 -0.000023226 24 1 0.000015329 -0.000012103 0.000068793 25 1 -0.000039885 -0.000045946 0.000059300 26 6 0.000774594 0.000211554 -0.000468192 27 6 -0.000025984 -0.000141947 -0.000207133 28 1 -0.000039322 -0.000020898 -0.000018226 29 1 0.000016450 0.000016258 -0.000010961 30 1 0.000064130 -0.000013458 0.000052244 31 1 0.000061231 0.000039275 -0.000079080 32 1 0.000097356 0.000016433 0.000003156 33 1 -0.000033302 -0.000022383 -0.000066664 34 1 0.000575656 0.000621186 -0.000233865 35 1 0.000191999 -0.000176979 0.000802693 36 1 -0.000045103 0.000002955 -0.000027856 37 1 0.000011866 -0.000033650 0.000021114 38 1 -0.000033452 -0.000048521 -0.000030022 39 8 -0.000651764 0.000171190 -0.000072732 40 8 -0.000490961 -0.000088036 0.000016213 41 6 0.000092053 0.000186910 0.000048886 42 6 -0.000039794 0.000274465 0.000018690 43 1 0.000009634 -0.000027396 0.000002408 44 1 0.000028822 0.000035549 0.000001842 45 1 0.000028690 -0.000004770 0.000012218 46 1 0.000018495 0.000044901 0.000004186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710286 RMS 0.000378019 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 18:53:07 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 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 2.167691 -0.145486 0.535710 2 6 2.013426 1.654605 0.607141 3 6 2.971429 2.482919 0.024469 4 6 0.912860 2.215824 1.247180 5 6 2.833991 3.860509 0.089945 6 6 0.772858 3.596815 1.305981 7 6 1.733597 4.417363 0.731607 8 8 1.081292 -0.845613 1.275208 9 14 -1.341235 -0.962197 -0.224364 10 1 -0.457867 0.205905 -0.391622 11 6 3.832373 -0.639619 1.072153 12 6 2.381681 -0.646497 -1.211350 13 6 -3.011699 -0.284455 -0.674779 14 6 -4.195835 -0.862120 -0.210298 15 6 -3.094520 0.895514 -1.415829 16 6 -5.425269 -0.282072 -0.484730 17 6 -4.322007 1.477622 -1.701556 18 6 -5.487848 0.887871 -1.232490 19 1 -4.148829 -1.763494 0.389778 20 1 -2.185397 1.376763 -1.763179 21 1 -6.335642 -0.734365 -0.111358 22 1 -4.370781 2.393553 -2.277088 23 1 -6.447108 1.344132 -1.443073 24 1 1.641949 -1.431594 -1.387353 25 1 2.173562 0.169511 -1.902440 26 6 4.198532 -1.737149 0.067153 27 6 3.817879 -1.188708 -1.312342 28 1 1.626371 5.493487 0.781924 29 1 3.830411 2.055855 -0.482732 30 1 0.176378 1.561354 1.697869 31 1 5.253419 -2.004145 0.124187 32 1 3.615955 -2.637818 0.279939 33 1 4.502542 -0.376972 -1.571132 34 1 4.529841 0.196241 1.001360 35 1 3.791853 -0.973536 2.106694 36 1 3.582589 4.500513 -0.359018 37 1 -0.084974 4.031389 1.803039 38 1 3.901593 -1.946477 -2.090988 39 8 -0.724401 -2.218876 -1.112398 40 8 -1.578891 -1.793666 1.180215 41 6 -0.833436 -3.431720 -0.366118 42 6 -0.904051 -3.046939 1.117986 43 1 -1.738727 -3.961870 -0.676572 44 1 0.031323 -4.061408 -0.579643 45 1 -1.471458 -3.782271 1.689984 46 1 0.093278 -2.934904 1.542727 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 6.72680 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. Point Number 26 in FORWARD 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 18:53:08 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 2.174498 -0.146364 0.540158 2 6 0 2.018493 1.653630 0.610238 3 6 0 2.973124 2.483730 0.024356 4 6 0 0.918064 2.212948 1.252078 5 6 0 2.831786 3.861024 0.087893 6 6 0 0.774185 3.593580 1.308863 7 6 0 1.731096 4.415871 0.730808 8 8 0 1.089443 -0.844763 1.282704 9 14 0 -1.345301 -0.961676 -0.223346 10 1 0 -0.467638 0.194660 -0.396715 11 6 0 3.844805 -0.635290 1.067406 12 6 0 2.380595 -0.650422 -1.206262 13 6 0 -3.017716 -0.284114 -0.677091 14 6 0 -4.202984 -0.862501 -0.215637 15 6 0 -3.100212 0.895850 -1.418409 16 6 0 -5.432102 -0.281638 -0.490481 17 6 0 -4.327347 1.478822 -1.704395 18 6 0 -5.493807 0.889561 -1.236328 19 1 0 -4.158356 -1.765730 0.381937 20 1 0 -2.191325 1.377064 -1.766043 21 1 0 -6.343519 -0.734135 -0.119574 22 1 0 -4.375862 2.395344 -2.279150 23 1 0 -6.452860 1.347045 -1.446552 24 1 0 1.640873 -1.437389 -1.374740 25 1 0 2.165918 0.163262 -1.897991 26 6 0 4.207481 -1.735179 0.063291 27 6 0 3.816590 -1.191344 -1.315184 28 1 0 1.619962 5.491729 0.778571 29 1 0 3.832267 2.058958 -0.484550 30 1 0 0.185727 1.556768 1.707276 31 1 0 5.264466 -1.996771 0.112936 32 1 0 3.631138 -2.638126 0.282544 33 1 0 4.498822 -0.380286 -1.582909 34 1 0 4.540413 0.206167 0.976735 35 1 0 3.824593 -0.960548 2.109839 36 1 0 3.576744 4.502638 -0.364916 37 1 0 -0.083551 4.026031 1.807882 38 1 0 3.894494 -1.952318 -2.091748 39 8 0 -0.729586 -2.218287 -1.112559 40 8 0 -1.583009 -1.793983 1.180435 41 6 0 -0.832359 -3.430590 -0.365419 42 6 0 -0.903887 -3.044818 1.118466 43 1 0 -1.734830 -3.966259 -0.675009 44 1 0 0.035996 -4.055798 -0.578238 45 1 0 -1.467604 -3.781920 1.691870 46 1 0 0.093478 -2.928143 1.542290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808101 0.000000 3 C 2.796650 1.394146 0.000000 4 C 2.766190 1.391309 2.409128 0.000000 5 C 4.086041 2.409747 1.385984 2.780974 0.000000 6 C 4.066812 2.408274 2.777959 1.389269 2.407492 7 C 4.587694 2.779768 2.403097 2.405330 1.390221 8 O 1.488784 2.749056 4.026234 3.062663 5.158271 9 Si 3.692784 4.341635 5.530007 4.168685 6.387751 10 H 2.823988 3.053423 4.154032 2.951639 4.956135 11 C 1.818506 2.963709 3.402362 4.088077 4.711952 12 C 1.829354 2.956256 3.418833 4.047385 4.715036 13 C 5.334768 5.547564 6.636501 5.044539 7.209996 14 C 6.461915 6.761639 7.921577 6.151236 8.478904 15 C 5.722304 5.557948 6.441145 5.001279 6.800722 16 C 7.677296 7.776130 8.863416 7.041596 9.262182 17 C 7.067760 6.757053 7.569366 6.065807 7.755022 18 C 7.939265 7.773561 8.707446 7.003971 8.938605 19 H 6.538533 7.063824 8.309259 6.508230 8.978247 20 H 5.167185 4.842083 5.576896 4.413168 5.902439 21 H 8.563722 8.726815 9.857749 7.955961 10.263760 22 H 7.570733 7.055954 7.702049 6.366200 7.726663 23 H 8.978229 8.722855 9.607539 7.897019 9.740599 24 H 2.370303 3.692849 4.371217 4.554952 5.624122 25 H 2.457746 2.921326 3.119547 3.959961 4.249772 26 C 2.623882 4.071222 4.395946 5.274579 5.762866 27 C 2.689004 3.877406 4.001496 5.155724 5.335250 28 H 5.670312 3.862404 3.383481 3.386336 2.145868 29 H 2.943072 2.156996 1.085147 3.395905 2.139181 30 H 2.866711 2.138201 3.385419 1.083556 3.864405 31 H 3.626904 4.910100 5.033188 6.157158 6.342896 32 H 2.897765 4.596431 5.170401 5.642135 6.551015 33 H 3.156678 3.885710 3.621276 5.252032 4.853792 34 H 2.431549 2.930793 2.924160 4.150228 4.131274 35 H 2.418596 3.513506 4.115493 4.388022 5.321793 36 H 4.939502 3.390563 2.142867 3.863409 1.082435 37 H 4.910681 3.388396 3.860430 2.144626 3.388921 38 H 3.625850 4.880878 5.000534 6.114716 6.298819 39 O 3.931671 5.050912 6.091929 5.286029 7.147201 40 O 4.152525 5.018165 6.355604 4.723981 7.256940 41 C 4.543941 5.910039 7.043636 6.126157 8.173071 42 C 4.267543 5.556439 6.840551 5.566099 7.918838 43 H 5.599203 6.879131 8.016003 6.995292 9.094084 44 H 4.594309 6.159573 7.194113 6.589786 8.422366 45 H 5.273387 6.547366 7.858692 6.467091 8.914712 46 H 3.615689 5.056387 6.315446 5.214881 7.463672 6 7 8 9 10 6 C 0.000000 7 C 1.387800 0.000000 8 O 4.449602 5.328280 0.000000 9 Si 5.252641 6.268384 2.865280 0.000000 10 H 4.000472 4.891254 2.515024 1.462006 0.000000 11 C 5.231667 5.485917 2.771688 5.358150 4.629215 12 C 5.188252 5.462730 2.810657 3.865916 3.079279 13 C 5.775728 6.828122 4.585180 1.860630 2.609738 14 C 6.852224 7.998142 5.500465 2.859413 3.886282 15 C 5.452221 6.352261 5.280052 2.821044 2.909635 16 C 7.534783 8.652719 6.781728 4.151596 4.988141 17 C 6.291069 7.159693 6.607830 4.128212 4.272757 18 C 7.285427 8.276697 7.258965 4.654386 5.142977 19 H 7.342435 8.545148 5.403605 2.987666 4.250980 20 H 4.812716 5.554638 4.999480 2.926666 2.498846 21 H 8.451702 9.614839 7.564889 5.004471 5.955287 22 H 6.390039 7.101924 7.283863 4.967918 4.864236 23 H 8.054155 9.007538 8.314998 5.737036 6.184904 24 H 5.767453 6.221103 2.778001 3.235621 2.840059 25 H 4.897746 5.018400 3.505957 4.049516 3.031573 26 C 6.460235 6.664343 3.464386 5.613720 5.078643 27 C 6.247987 6.322676 3.782390 5.281096 4.595563 28 H 2.144649 1.082637 6.378615 7.172381 5.813631 29 H 3.863063 3.383349 4.367822 5.999973 4.687484 30 H 2.157225 3.393542 2.600829 3.523338 2.590174 31 H 7.269449 7.347683 4.486235 6.698771 6.157851 32 H 6.931786 7.319151 3.267520 5.275543 5.028522 33 H 6.166593 6.001392 4.477873 6.028283 5.138418 34 H 5.076351 5.066986 3.620396 6.119288 5.192983 35 H 5.539551 5.932144 2.859826 5.671997 5.102995 36 H 3.388548 2.148151 6.123399 7.355630 5.909036 37 H 1.082472 2.145928 5.037495 5.531286 4.437023 38 H 7.215085 7.293897 4.525695 5.650464 5.148868 39 O 6.473207 7.311977 3.306466 1.657974 2.530487 40 O 5.882065 7.053208 2.837865 1.649194 2.772392 41 C 7.397511 8.327062 3.618858 2.525635 3.643685 42 C 6.849854 7.921824 2.973311 2.516901 3.602819 43 H 8.208658 9.178729 4.642510 3.063210 4.358494 44 H 7.913220 8.738200 3.857927 3.406981 4.284039 45 H 7.718180 8.852067 3.915711 3.411273 4.601663 46 H 6.561305 7.568014 2.323748 3.009078 3.718399 11 12 13 14 15 11 C 0.000000 12 C 2.704386 0.000000 13 C 7.089484 5.436540 0.000000 14 C 8.152590 6.661068 1.397259 0.000000 15 C 7.533720 5.698703 1.395949 2.398868 0.000000 16 C 9.413452 7.854080 2.421588 1.386965 2.772226 17 C 8.884617 7.055374 2.424548 2.777349 1.388346 18 C 9.738687 8.023631 2.796656 2.403696 2.400518 19 H 8.111618 6.820863 2.148904 1.083932 3.383035 20 H 6.965117 5.032545 2.151337 3.386175 1.085584 21 H 10.257711 8.791932 3.402104 2.146531 3.855238 22 H 9.378889 7.488491 3.404505 3.860250 2.148637 23 H 10.783856 9.059666 3.879815 3.385143 3.382989 24 H 3.385965 1.093110 4.849660 5.985372 5.284298 25 H 3.499990 1.089338 5.344231 6.666740 5.338428 26 C 1.532820 2.475070 7.406566 8.460217 7.906967 27 C 2.446779 1.538357 6.923725 8.101278 7.225593 28 H 6.524853 6.499549 7.548998 8.675908 6.944701 29 H 3.109293 3.157366 7.242191 8.554092 7.091134 30 H 4.313166 4.263548 4.397283 5.367610 4.583025 31 H 2.186340 3.445236 8.494226 9.540814 8.982211 32 H 2.161715 2.780533 7.118253 8.048260 7.790591 33 H 2.741703 2.168345 7.571532 8.821756 7.707198 34 H 1.095510 3.188108 7.752472 8.888801 8.036886 35 H 1.092184 3.630128 7.419011 8.358196 7.990474 36 H 5.340572 5.356554 8.154590 9.451517 7.661626 37 H 6.140701 6.084924 5.775964 6.705378 5.413615 38 H 3.423052 2.184240 7.250021 8.383116 7.582306 39 O 5.308783 3.484280 3.027573 3.834986 3.925719 40 O 5.551262 4.765943 2.790787 3.111421 4.036223 41 C 5.634053 4.331215 3.843597 4.240121 4.997002 42 C 5.325271 4.682447 3.913283 4.174491 5.175756 43 H 6.727830 5.311659 3.899230 3.992007 5.104608 44 H 5.377271 4.181883 4.853919 5.319546 5.921191 45 H 6.205878 5.745788 4.499941 4.432143 5.849853 46 H 4.422120 4.239511 4.647157 5.081020 5.795543 16 17 18 19 20 16 C 0.000000 17 C 2.406926 0.000000 18 C 1.389893 1.388145 0.000000 19 H 2.141512 3.861148 3.384196 0.000000 20 H 3.857588 2.139333 3.380036 4.284879 0.000000 21 H 1.083055 3.387298 2.146052 2.467923 4.940520 22 H 3.388394 1.082917 2.145847 4.944010 2.464220 23 H 2.146771 2.145147 1.083175 4.277557 4.273600 24 H 7.221125 6.650760 7.505832 6.068342 4.770744 25 H 7.740086 6.628021 7.722480 6.993963 4.525074 26 C 9.764271 9.289661 10.133768 8.371958 7.346920 27 C 9.329844 8.579334 9.540433 8.173732 6.549430 28 H 9.201840 7.592037 8.708931 9.285310 6.158850 29 H 9.555467 8.270664 9.429121 8.901073 6.196036 30 H 6.306336 5.658040 6.431725 5.627306 4.212673 31 H 10.849993 10.362689 11.220154 9.429491 8.396555 32 H 9.396431 9.177945 9.900311 7.838824 7.363391 33 H 9.991315 9.020659 10.078951 8.984809 6.919528 34 H 10.091666 9.351218 10.298070 8.939281 7.362752 35 H 9.638930 9.324861 10.072353 8.207401 7.528489 36 H 10.201194 8.568098 9.802478 9.984087 6.708426 37 H 7.241925 6.069115 6.955251 7.223701 4.922669 38 H 9.609402 8.917479 9.846228 8.426287 6.944642 39 O 5.123597 5.192569 5.689626 3.767597 3.935768 40 O 4.460343 5.154114 5.323203 2.696443 4.371192 41 C 5.575766 6.173340 6.414926 3.793752 5.188648 42 C 5.543339 6.336556 6.487816 3.573529 5.434237 43 H 5.223055 6.117981 6.166358 3.439904 5.472645 44 H 6.644703 7.137157 7.447709 4.874313 5.990645 45 H 5.721178 6.883906 6.826960 3.608475 6.252683 46 H 6.455089 7.036050 7.315281 4.558038 5.890687 21 22 23 24 25 21 H 0.000000 22 H 4.281248 0.000000 23 H 2.470655 2.471046 0.000000 24 H 8.112985 7.190890 8.559599 0.000000 25 H 8.739486 6.922598 8.711399 1.763958 0.000000 26 C 10.599959 9.809283 11.199223 2.957040 3.408619 27 C 10.240426 8.994990 10.579332 2.190395 2.213445 28 H 10.148157 7.408587 9.343449 7.256022 5.987872 29 H 10.558466 8.408753 10.354521 4.221266 2.892784 30 H 7.156583 6.115792 7.352650 4.536656 4.342922 31 H 11.678768 10.860418 12.284496 3.956831 4.279085 32 H 10.162709 9.798477 10.979908 2.854735 3.840491 33 H 10.946365 9.324639 11.087903 3.054288 2.416021 34 H 10.979346 9.741317 11.314856 4.078976 3.728823 35 H 10.412110 9.888008 11.117506 4.139843 4.480720 36 H 11.220321 8.446829 10.569799 6.328607 4.813620 37 H 8.097003 6.147105 7.637827 6.553753 5.806427 38 H 10.497159 9.345377 10.879789 2.420343 2.738830 39 O 5.891093 5.995153 6.751223 2.509505 3.830486 40 O 5.047351 6.108946 6.362591 4.129103 5.230867 41 C 6.140374 7.082393 7.455513 3.332935 4.924857 42 C 6.038344 7.293406 7.527209 3.908415 5.367913 43 H 5.656426 7.072363 7.147467 4.275532 5.810719 44 H 7.207081 7.998426 8.488223 3.172714 4.907014 45 H 6.028671 7.898453 7.810810 4.956162 6.453994 46 H 7.000742 7.932082 8.370481 3.622961 5.068267 26 27 28 29 30 26 C 0.000000 27 C 1.532562 0.000000 28 H 7.709415 7.339785 0.000000 29 H 3.851804 3.354797 4.274773 0.000000 30 H 5.451064 5.465395 4.289923 4.284105 0.000000 31 H 1.090006 2.187369 8.354826 4.342479 6.400246 32 H 1.093415 2.163401 8.389601 4.763558 5.612294 33 H 2.151881 1.093130 6.953055 2.756918 5.760233 34 H 2.171186 2.780261 6.041975 2.463668 4.617477 35 H 2.221489 3.432799 6.947269 3.980996 4.443003 36 H 6.284231 5.777713 2.472823 2.459914 4.946830 37 H 7.392435 7.223963 2.471783 4.945529 2.485940 38 H 2.188448 1.090046 8.296147 4.321723 6.364056 39 O 5.098102 4.665124 8.278955 6.284881 4.800032 40 O 5.897562 5.978876 7.968822 6.851464 3.825379 41 C 5.334623 5.246809 9.323646 7.204726 5.496026 42 C 5.380950 5.625026 8.908309 7.144883 4.765349 43 H 6.390138 6.239249 10.140072 8.205613 6.314083 44 H 4.816442 4.800112 9.772673 7.197965 6.061921 45 H 6.248840 6.608794 9.816707 8.181766 5.588857 46 H 4.531624 5.004317 8.591139 6.554221 4.488892 31 32 33 34 35 31 H 0.000000 32 H 1.762913 0.000000 33 H 2.464777 3.054609 0.000000 34 H 2.474538 3.065727 2.626297 0.000000 35 H 2.671070 2.488111 3.798378 1.776948 0.000000 36 H 6.731944 7.170263 5.116315 4.603081 6.002686 37 H 8.230935 7.780524 7.204945 6.055015 6.342771 38 H 2.596041 2.485347 1.759379 3.806817 4.317618 39 O 6.122055 4.597661 5.561989 6.165713 5.718942 40 O 6.933152 5.357809 6.828124 6.445029 5.549826 41 C 6.281396 4.579374 6.261640 6.625259 5.823677 42 C 6.337040 4.629321 6.602001 6.342664 5.261703 43 H 7.313678 5.610210 7.248579 7.714666 6.906291 44 H 5.661644 3.959266 5.868183 6.393126 5.582096 45 H 7.141467 5.412174 7.608780 7.246552 6.011837 46 H 5.445147 3.766445 5.972060 5.469825 4.256144 36 37 38 39 40 36 H 0.000000 37 H 4.283219 0.000000 38 H 6.689497 8.171451 0.000000 39 O 8.017124 6.923716 4.734096 0.000000 40 O 8.286049 6.042734 6.382420 2.483181 0.000000 41 C 9.076139 7.802894 5.244868 1.427746 2.373104 42 C 8.901717 7.151584 5.875669 2.385583 1.424653 43 H 10.001559 8.530426 6.144297 2.063340 2.860857 44 H 9.264407 8.427563 4.647940 2.061082 3.290883 45 H 9.915125 7.930521 6.812877 3.294608 2.055913 46 H 8.425383 6.961495 5.348475 2.868720 2.056178 41 42 43 44 45 41 C 0.000000 42 C 1.534878 0.000000 43 H 1.094185 2.180842 0.000000 44 H 1.090971 2.187296 1.775726 0.000000 45 H 2.181606 1.090820 2.389039 2.736642 0.000000 46 H 2.179216 1.089943 3.055620 2.402405 1.785577 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): 0.3046779 0.1553431 0.1158367 Leave Link 202 at Mon Mar 12 18:53:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2273.0020182838 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034515657 Hartrees. Nuclear repulsion after empirical dispersion term = 2272.9985667181 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3764 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 = 250 GePol: Fraction of low-weight points (<1% of avg) = 6.64% GePol: Cavity surface area = 411.058 Ang**2 GePol: Cavity volume = 521.301 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0087923365 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2272.9897743815 Hartrees. Leave Link 301 at Mon Mar 12 18:53:09 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= 51167 LenP2D= 108707. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.27D-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 Mon Mar 12 18:53:12 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 18:53:13 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000064 0.000015 -0.000261 Rot= 1.000000 0.000018 -0.000040 -0.000022 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76042435717 Leave Link 401 at Mon Mar 12 18:53:22 2018, MaxMem= 3087007744 cpu: 114.2 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3539. Iteration 1 A*A^-1 deviation from orthogonality is 7.92D-15 for 1898 174. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3539. Iteration 1 A^-1*A deviation from orthogonality is 5.36D-12 for 2353 2297. E= -1556.37446924778 DIIS: error= 4.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37446924778 IErMin= 1 ErrMin= 4.59D-04 ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=1.46D-03 OVMax= 2.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 E= -1556.37465466740 Delta-E= -0.000185419623 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37465466740 IErMin= 2 ErrMin= 6.93D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-06 BMatP= 1.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-01 0.107D+01 Coeff: -0.711D-01 0.107D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=4.44D-04 DE=-1.85D-04 OVMax= 7.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.28D-06 CP: 1.00D+00 1.07D+00 E= -1556.37466222914 Delta-E= -0.000007561737 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37466222914 IErMin= 3 ErrMin= 3.51D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 5.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-01 0.442D+00 0.613D+00 Coeff: -0.545D-01 0.442D+00 0.613D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=2.15D-04 DE=-7.56D-06 OVMax= 2.58D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.09D+00 8.14D-01 E= -1556.37466437629 Delta-E= -0.000002147149 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37466437629 IErMin= 4 ErrMin= 8.56D-06 ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.121D-01 0.228D+00 0.770D+00 Coeff: -0.100D-01 0.121D-01 0.228D+00 0.770D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=8.06D-05 DE=-2.15D-06 OVMax= 9.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.92D-07 CP: 1.00D+00 1.09D+00 8.81D-01 9.00D-01 E= -1556.37466458190 Delta-E= -0.000000205607 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37466458190 IErMin= 5 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03-0.372D-01 0.617D-01 0.412D+00 0.564D+00 Coeff: -0.184D-03-0.372D-01 0.617D-01 0.412D+00 0.564D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=4.97D-05 DE=-2.06D-07 OVMax= 3.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 1.09D+00 8.95D-01 9.99D-01 7.76D-01 E= -1556.37466462605 Delta-E= -0.000000044151 Rises=F Damp=F DIIS: error= 9.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37466462605 IErMin= 6 ErrMin= 9.62D-07 ErrMax= 9.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.153D-01-0.340D-02 0.642D-01 0.192D+00 0.761D+00 Coeff: 0.103D-02-0.153D-01-0.340D-02 0.642D-01 0.192D+00 0.761D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.54D-08 MaxDP=7.07D-06 DE=-4.42D-08 OVMax= 9.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 1.00D+00 1.09D+00 9.03D-01 1.01D+00 8.31D-01 CP: 9.33D-01 E= -1556.37466462830 Delta-E= -0.000000002254 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37466462830 IErMin= 7 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.338D-02-0.649D-02-0.662D-02 0.305D-01 0.308D+00 Coeff-Com: 0.678D+00 Coeff: 0.446D-03-0.338D-02-0.649D-02-0.662D-02 0.305D-01 0.308D+00 Coeff: 0.678D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=3.14D-06 DE=-2.25D-09 OVMax= 4.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.09D+00 9.03D-01 1.01D+00 8.43D-01 CP: 1.00D+00 8.74D-01 E= -1556.37466462845 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37466462845 IErMin= 8 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-04 0.734D-03-0.270D-02-0.126D-01-0.130D-01 0.324D-01 Coeff-Com: 0.296D+00 0.699D+00 Coeff: 0.571D-04 0.734D-03-0.270D-02-0.126D-01-0.130D-01 0.324D-01 Coeff: 0.296D+00 0.699D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=4.21D-07 DE=-1.54D-10 OVMax= 2.14D-06 Error on total polarization charges = 0.01648 SCF Done: E(RM062X) = -1556.37466463 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0036 KE= 1.550784769075D+03 PE=-8.204943471598D+03 EE= 2.824794263514D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.52 (included in total energy above) Leave Link 502 at Mon Mar 12 19:11:59 2018, MaxMem= 3087007744 cpu: 13336.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 19:11:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.48651778D+02 Leave Link 801 at Mon Mar 12 19:12:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 19:12:00 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 Mon Mar 12 19:12:00 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 19:12:00 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 19:12:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51167 LenP2D= 108707. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 286 Leave Link 701 at Mon Mar 12 19:12:26 2018, MaxMem= 3087007744 cpu: 306.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 19:12:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 19:17:47 2018, MaxMem= 3087007744 cpu: 3847.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.78197101D+00 6.48385862D-01-6.42366810D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002081014 -0.000069659 0.001233639 2 6 0.000567380 -0.000030150 0.000194570 3 6 0.000128758 0.000143954 -0.000096647 4 6 0.000481994 -0.000346730 0.000508070 5 6 -0.000233969 0.000116179 -0.000310192 6 6 0.000115587 -0.000312477 0.000303343 7 6 -0.000284272 -0.000093161 -0.000143507 8 8 0.001179756 -0.000159758 0.001280341 9 14 -0.003992202 -0.002206514 -0.000472036 10 1 0.001998681 0.002426927 0.000101604 11 6 0.002433920 0.001386038 0.000782795 12 6 -0.000166446 -0.000406856 0.000364169 13 6 -0.000279970 -0.000273178 -0.000086884 14 6 -0.000650583 -0.000037206 -0.000447538 15 6 -0.000520291 0.000047631 -0.000153184 16 6 -0.000639568 0.000006488 -0.000517100 17 6 -0.000543631 0.000098303 -0.000237286 18 6 -0.000570612 0.000143465 -0.000345016 19 1 0.000064023 0.000055592 0.000008959 20 1 0.000068216 0.000022759 0.000021131 21 1 0.000059584 -0.000025678 -0.000001653 22 1 0.000041128 -0.000030046 -0.000006796 23 1 0.000075488 -0.000056082 -0.000001145 24 1 0.000067797 0.000048211 -0.000005497 25 1 0.000014590 -0.000046991 -0.000009598 26 6 0.001111362 0.000232355 -0.000286320 27 6 -0.000166489 -0.000332974 -0.000454715 28 1 0.000021714 -0.000024359 0.000007904 29 1 -0.000042354 -0.000018632 0.000006844 30 1 0.000021679 0.000052273 -0.000069136 31 1 -0.000176073 0.000021924 0.000024245 32 1 -0.000016731 0.000001549 -0.000018960 33 1 -0.000089486 -0.000093671 0.000072212 34 1 -0.001315270 -0.001411025 0.000367005 35 1 -0.000158080 0.000609304 -0.002083623 36 1 -0.000015620 -0.000036186 0.000032578 37 1 0.000004478 0.000025740 -0.000007034 38 1 0.000015440 0.000091485 0.000114532 39 8 -0.000572641 0.000129027 -0.000029472 40 8 -0.000367762 0.000259135 0.000122267 41 6 0.000102078 -0.000018895 0.000096028 42 6 0.000250979 0.000064118 0.000157176 43 1 0.000055839 0.000043136 0.000013012 44 1 -0.000066641 0.000010455 0.000021635 45 1 -0.000010029 0.000037630 -0.000022469 46 1 -0.000082765 -0.000043454 -0.000028252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992202 RMS 0.000680142 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 19:17:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.174498 -0.146364 0.540158 2 6 2.018493 1.653630 0.610238 3 6 2.973124 2.483730 0.024356 4 6 0.918064 2.212948 1.252078 5 6 2.831786 3.861024 0.087893 6 6 0.774185 3.593580 1.308863 7 6 1.731096 4.415871 0.730808 8 8 1.089443 -0.844763 1.282704 9 14 -1.345301 -0.961676 -0.223346 10 1 -0.467638 0.194660 -0.396715 11 6 3.844805 -0.635290 1.067406 12 6 2.380595 -0.650422 -1.206262 13 6 -3.017716 -0.284114 -0.677091 14 6 -4.202984 -0.862501 -0.215637 15 6 -3.100212 0.895850 -1.418409 16 6 -5.432102 -0.281638 -0.490481 17 6 -4.327347 1.478822 -1.704395 18 6 -5.493807 0.889561 -1.236328 19 1 -4.158356 -1.765730 0.381937 20 1 -2.191325 1.377064 -1.766043 21 1 -6.343519 -0.734135 -0.119574 22 1 -4.375862 2.395344 -2.279150 23 1 -6.452860 1.347045 -1.446552 24 1 1.640873 -1.437389 -1.374740 25 1 2.165918 0.163262 -1.897991 26 6 4.207481 -1.735179 0.063291 27 6 3.816590 -1.191344 -1.315184 28 1 1.619962 5.491729 0.778571 29 1 3.832267 2.058958 -0.484550 30 1 0.185727 1.556768 1.707276 31 1 5.264466 -1.996771 0.112936 32 1 3.631138 -2.638126 0.282544 33 1 4.498822 -0.380286 -1.582909 34 1 4.540413 0.206167 0.976735 35 1 3.824593 -0.960548 2.109839 36 1 3.576744 4.502638 -0.364916 37 1 -0.083551 4.026031 1.807882 38 1 3.894494 -1.952318 -2.091748 39 8 -0.729586 -2.218287 -1.112559 40 8 -1.583009 -1.793983 1.180435 41 6 -0.832359 -3.430590 -0.365419 42 6 -0.903887 -3.044818 1.118466 43 1 -1.734830 -3.966259 -0.675009 44 1 0.035996 -4.055798 -0.578238 45 1 -1.467604 -3.781920 1.691870 46 1 0.093478 -2.928143 1.542290 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26489 NET REACTION COORDINATE UP TO THIS POINT = 6.99168 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. Point Number 27 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 12 19:17:50 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 2.181190 -0.146883 0.544086 2 6 0 2.023050 1.653106 0.612540 3 6 0 2.974382 2.484708 0.023562 4 6 0 0.922854 2.210519 1.256538 5 6 0 2.829700 3.861770 0.085364 6 6 0 0.775617 3.590865 1.311716 7 6 0 1.728987 4.414754 0.729834 8 8 0 1.101216 -0.846380 1.293336 9 14 0 -1.354387 -0.962366 -0.225154 10 1 0 -0.462920 0.204705 -0.375503 11 6 0 3.855489 -0.630997 1.063079 12 6 0 2.379304 -0.654477 -1.202695 13 6 0 -3.022963 -0.284434 -0.680412 14 6 0 -4.208537 -0.862859 -0.219930 15 6 0 -3.104607 0.896648 -1.420131 16 6 0 -5.437332 -0.281552 -0.495083 17 6 0 -4.331498 1.479828 -1.706518 18 6 0 -5.498372 0.890325 -1.239847 19 1 0 -4.164181 -1.766460 0.376927 20 1 0 -2.195220 1.378260 -1.766160 21 1 0 -6.348721 -0.735001 -0.125643 22 1 0 -4.378993 2.396511 -2.280979 23 1 0 -6.457054 1.347637 -1.450963 24 1 0 1.639936 -1.442940 -1.365249 25 1 0 2.159861 0.156676 -1.895893 26 6 0 4.216011 -1.732174 0.060014 27 6 0 3.815403 -1.193748 -1.318146 28 1 0 1.615376 5.490359 0.776301 29 1 0 3.833241 2.061064 -0.486643 30 1 0 0.193049 1.553020 1.713593 31 1 0 5.273721 -1.990566 0.104727 32 1 0 3.643370 -2.636276 0.285336 33 1 0 4.494715 -0.382522 -1.592178 34 1 0 4.545938 0.208840 0.975644 35 1 0 3.833609 -0.956978 2.100030 36 1 0 3.572223 4.504465 -0.369723 37 1 0 -0.081896 4.022087 1.812219 38 1 0 3.890148 -1.956988 -2.092481 39 8 0 -0.733780 -2.216859 -1.113176 40 8 0 -1.585834 -1.793028 1.180736 41 6 0 -0.831567 -3.429318 -0.364301 42 6 0 -0.903502 -3.042761 1.119355 43 1 0 -1.732017 -3.968328 -0.673287 44 1 0 0.038910 -4.051281 -0.577209 45 1 0 -1.465669 -3.780713 1.693031 46 1 0 0.093328 -2.923287 1.542896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808218 0.000000 3 C 2.797386 1.394091 0.000000 4 C 2.765563 1.391356 2.409185 0.000000 5 C 4.086598 2.409729 1.386020 2.781068 0.000000 6 C 4.066405 2.408287 2.778037 1.389273 2.407610 7 C 4.587757 2.779736 2.403103 2.405394 1.390217 8 O 1.488964 2.749670 4.027061 3.062318 5.158830 9 Si 3.709050 4.353103 5.539171 4.177133 6.393379 10 H 2.821449 3.042062 4.143996 2.933806 4.942456 11 C 1.818515 2.962760 3.400671 4.088029 4.710958 12 C 1.829794 2.957522 3.422324 4.046884 4.717885 13 C 5.348040 5.557700 6.643182 5.054309 7.213258 14 C 6.474949 6.771689 7.928418 6.160908 8.482459 15 C 5.734698 5.567481 6.446727 5.011114 6.802534 16 C 7.690246 7.786336 8.870068 7.051990 9.265412 17 C 7.080008 6.766708 7.574882 6.076334 7.756755 18 C 7.951975 7.783634 8.713542 7.014770 8.941055 19 H 6.550932 7.073243 8.316031 6.516748 8.982002 20 H 5.178442 4.850521 5.581408 4.421736 5.903032 21 H 8.576351 8.736962 9.864534 7.966324 10.267338 22 H 7.581943 7.064790 7.706543 6.376379 7.727343 23 H 8.990722 8.732899 9.613487 7.908109 9.742945 24 H 2.370291 3.693768 4.374466 4.553650 5.626701 25 H 2.458882 2.924082 3.125297 3.960591 4.254619 26 C 2.624494 4.071177 4.396028 5.274597 5.763220 27 C 2.689701 3.878745 4.004814 5.156052 5.338512 28 H 5.670323 3.862321 3.383408 3.386379 2.145759 29 H 2.943926 2.156716 1.085091 3.395787 2.139352 30 H 2.865331 2.138045 3.385270 1.083429 3.864373 31 H 3.627113 4.909285 5.032060 6.156771 6.342196 32 H 2.898620 4.596879 5.171126 5.642327 6.551843 33 H 3.157776 3.887633 3.625333 5.253307 4.858028 34 H 2.429982 2.929627 2.925034 4.148778 4.133034 35 H 2.409917 3.507604 4.110376 4.383720 5.318556 36 H 4.940147 3.390432 2.142780 3.863427 1.082359 37 H 4.910196 3.388524 3.860526 2.144780 3.388970 38 H 3.626086 4.882210 5.004490 6.114644 6.302816 39 O 3.940606 5.055179 6.094864 5.287879 7.147351 40 O 4.159999 5.022223 6.358745 4.725214 7.257652 41 C 4.547115 5.910507 7.043535 6.124775 8.171110 42 C 4.269938 5.556323 6.840442 5.563393 7.916974 43 H 5.603449 6.881454 8.017323 6.996479 9.093693 44 H 4.592493 6.155675 7.190067 6.584384 8.416881 45 H 5.274882 6.547138 7.858542 6.464552 8.913043 46 H 3.614583 5.052995 6.313101 5.208270 7.459834 6 7 8 9 10 6 C 0.000000 7 C 1.387910 0.000000 8 O 4.449213 5.328335 0.000000 9 Si 5.256501 6.271572 2.889507 0.000000 10 H 3.980799 4.873473 2.517205 1.476270 0.000000 11 C 5.231783 5.485678 2.772260 5.377003 4.627804 12 C 5.188160 5.463944 2.810784 3.871799 3.082316 13 C 5.780634 6.830242 4.606551 1.857686 2.624128 14 C 6.857361 8.000591 5.521207 2.855890 3.897890 15 C 5.456916 6.353193 5.300000 2.819074 2.923790 16 C 7.540615 8.655163 6.802211 4.148109 4.999552 17 C 6.296732 7.160942 6.627575 4.125766 4.285258 18 C 7.291525 8.278646 7.279267 4.651310 5.154896 19 H 7.346861 8.547595 5.423169 2.983959 4.260397 20 H 4.816099 5.554249 5.017571 2.925787 2.512374 21 H 8.457855 9.617754 7.584686 5.000497 5.965579 22 H 6.395619 7.102516 7.302380 4.965553 4.875498 23 H 8.060769 9.009682 8.335006 5.733754 6.196173 24 H 5.766488 6.221726 2.777440 3.239866 2.848917 25 H 4.898831 5.021088 3.506855 4.048897 3.031975 26 C 6.460481 6.664733 3.465207 5.630564 5.082673 27 C 6.248920 6.324765 3.782501 5.289130 4.598728 28 H 2.144747 1.082586 6.378553 7.173567 5.795179 29 H 3.863089 3.383424 4.368697 6.010074 4.681391 30 H 2.157244 3.393583 2.599712 3.532770 2.571492 31 H 7.269260 7.347382 4.486842 6.715492 6.161078 32 H 6.932153 7.319799 3.268385 5.295295 5.036814 33 H 6.168638 6.004569 4.478525 6.034647 5.138412 34 H 5.076058 5.068071 3.616701 6.134124 5.187897 35 H 5.536753 5.929786 2.851133 5.685227 5.092929 36 H 3.388644 2.148160 6.123984 7.360613 5.896638 37 H 1.082489 2.145936 5.036959 5.533073 4.416301 38 H 7.215784 7.296244 4.524969 5.655204 5.154622 39 O 6.472098 7.310281 3.322156 1.657555 2.545879 40 O 5.880469 7.051802 2.851150 1.649271 2.770154 41 C 7.394258 8.323643 3.626979 2.525580 3.652691 42 C 6.845541 7.918096 2.978800 2.517746 3.602048 43 H 8.207915 9.177329 4.652029 3.062554 4.371898 44 H 7.906527 8.731464 3.859899 3.406848 4.290213 45 H 7.714204 8.848687 3.919052 3.410997 4.600858 46 H 6.553864 7.561963 2.321995 3.011161 3.711334 11 12 13 14 15 11 C 0.000000 12 C 2.704331 0.000000 13 C 7.104433 5.440055 0.000000 14 C 8.168745 6.664000 1.397213 0.000000 15 C 7.546057 5.703205 1.395996 2.398960 0.000000 16 C 9.429024 7.857454 2.421473 1.386925 2.772268 17 C 8.896798 7.060025 2.424413 2.777273 1.388300 18 C 9.752570 8.027800 2.796548 2.403656 2.400553 19 H 8.128665 6.822676 2.148661 1.083836 3.382937 20 H 6.975155 5.037438 2.151409 3.386279 1.085666 21 H 10.273742 8.794597 3.401682 2.146071 3.855159 22 H 9.389101 7.493050 3.404130 3.860113 2.148187 23 H 10.797405 9.063737 3.879483 3.384902 3.382786 24 H 3.385957 1.093052 4.853222 5.987728 5.290309 25 H 3.500157 1.089334 5.341689 6.663693 5.337466 26 C 1.532549 2.475754 7.419361 8.473906 7.917890 27 C 2.447148 1.538351 6.927973 8.105504 7.229572 28 H 6.524672 6.500694 7.548804 8.676048 6.942963 29 H 3.106336 3.162408 7.248893 8.560997 7.096549 30 H 4.313532 4.261160 4.410242 5.380423 4.596258 31 H 2.185921 3.445597 8.506603 9.554599 8.992085 32 H 2.161255 2.782019 7.134692 8.065528 7.805470 33 H 2.742397 2.168092 7.573402 8.823854 7.708150 34 H 1.090730 3.191361 7.763640 8.900493 8.046345 35 H 1.087202 3.621395 7.429384 8.370615 7.997894 36 H 5.339114 5.360185 8.156382 9.453615 7.661577 37 H 6.141286 6.084198 5.780070 6.709806 5.417863 38 H 3.423012 2.184240 7.251378 8.384049 7.584320 39 O 5.320943 3.484300 3.026865 3.834729 3.925427 40 O 5.565263 4.764384 2.793755 3.115390 4.038012 41 C 5.642385 4.325776 3.846094 4.243995 4.999548 42 C 5.335519 4.676818 3.916586 4.179584 5.178108 43 H 6.735946 5.307056 3.903545 3.997828 5.109773 44 H 5.381000 4.172164 4.855393 5.323015 5.922349 45 H 6.215487 5.739547 4.503594 4.438087 5.852829 46 H 4.431554 4.232192 4.649507 5.085171 5.796398 16 17 18 19 20 16 C 0.000000 17 C 2.406845 0.000000 18 C 1.389855 1.388125 0.000000 19 H 2.141557 3.860975 3.384159 0.000000 20 H 3.857707 2.139522 3.380222 4.284728 0.000000 21 H 1.082927 3.387303 2.146213 2.467529 4.940520 22 H 3.388440 1.082852 2.146057 4.943778 2.463887 23 H 2.146578 2.144941 1.082947 4.277388 4.273584 24 H 7.224522 6.657106 7.511012 6.068576 4.777899 25 H 7.737677 6.627544 7.721216 6.989827 4.525023 26 C 9.777497 9.300403 10.145757 8.386252 7.356194 27 C 9.333951 8.583172 9.544418 8.177716 6.553132 28 H 9.201742 7.590392 8.708075 9.285698 6.155819 29 H 9.561979 8.275802 9.434880 8.908112 6.200462 30 H 6.320213 5.672217 6.446259 5.638358 4.224103 31 H 10.863110 10.372294 11.231448 9.444486 8.404421 32 H 9.413443 9.192840 9.916378 7.856387 7.376603 33 H 9.992966 9.021278 10.079984 8.987165 6.919961 34 H 10.102930 9.360464 10.308298 8.951338 7.370770 35 H 9.650966 9.332567 10.082320 8.221252 7.533096 36 H 10.202634 8.567628 9.802796 9.986688 6.707204 37 H 7.247458 6.074843 6.961412 7.227198 4.925521 38 H 9.610445 8.919425 9.847766 8.426536 6.947091 39 O 5.123558 5.192411 5.689638 3.767084 3.935363 40 O 4.463963 5.156210 5.326121 2.700868 4.371798 41 C 5.580198 6.176632 6.419110 3.797478 5.190141 42 C 5.548540 6.339600 6.492137 3.579410 5.435086 43 H 5.230050 6.124318 6.173568 3.444792 5.476763 44 H 6.648820 7.139255 7.451178 4.878192 5.990396 45 H 5.727659 6.887903 6.832501 3.615427 6.254058 46 H 6.459127 7.037414 7.318088 4.563345 5.889873 21 22 23 24 25 21 H 0.000000 22 H 4.281549 0.000000 23 H 2.470949 2.471316 0.000000 24 H 8.115198 7.197739 8.564807 0.000000 25 H 8.736409 6.922555 8.710200 1.763711 0.000000 26 C 10.613311 9.818369 11.210825 2.958241 3.408970 27 C 10.244117 8.998063 10.582989 2.190200 2.213201 28 H 10.148667 7.406168 9.342750 7.256547 5.990431 29 H 10.565068 8.412667 10.359975 4.226178 2.900497 30 H 7.170257 6.129572 7.367528 4.533048 4.341257 31 H 11.692334 10.867978 12.295319 3.957919 4.278932 32 H 10.179667 9.811892 10.995675 2.856962 3.841763 33 H 10.947834 9.324171 11.088491 3.053809 2.415475 34 H 10.990781 9.749149 11.324801 4.080810 3.733874 35 H 10.425101 9.893733 11.127378 4.129954 4.473149 36 H 11.222152 8.445011 10.569817 6.332174 4.819464 37 H 8.102981 6.153196 7.644847 6.551910 5.806632 38 H 10.497435 9.347042 10.881025 2.420035 2.738634 39 O 5.890559 5.994542 6.750970 2.509386 3.823543 40 O 5.050856 6.110438 6.365407 4.124341 5.224675 41 C 6.144534 7.085067 7.459641 3.325044 4.914649 42 C 6.043690 7.295683 7.531539 3.898943 5.358387 43 H 5.662885 7.078300 7.154736 4.269247 5.801478 44 H 7.211341 7.999669 8.491720 3.160337 4.893288 45 H 6.035572 7.901791 7.816559 4.946012 6.444213 46 H 7.005185 7.932460 8.373261 3.611194 5.057865 26 27 28 29 30 26 C 0.000000 27 C 1.532878 0.000000 28 H 7.709821 7.341942 0.000000 29 H 3.851493 3.359392 4.274812 0.000000 30 H 5.450783 5.464213 4.290007 4.283707 0.000000 31 H 1.089733 2.187734 8.354564 4.340553 6.399897 32 H 1.093658 2.163709 8.390232 4.764137 5.612025 33 H 2.151505 1.092998 6.956365 2.762402 5.760102 34 H 2.171351 2.786110 6.043374 2.465148 4.615087 35 H 2.215587 3.426415 6.945571 3.974852 4.438817 36 H 6.284489 5.781719 2.472773 2.460084 4.946721 37 H 7.392817 7.224477 2.471776 4.945571 2.486285 38 H 2.188598 1.089823 8.298643 4.327435 6.361988 39 O 5.109963 4.667316 8.275861 6.288947 4.802252 40 O 5.909409 5.981381 7.966118 6.855695 3.826800 41 C 5.342132 5.244228 9.319288 7.205532 5.494650 42 C 5.389735 5.623907 8.903738 7.145977 4.762010 43 H 6.396652 6.236026 10.137707 8.207345 6.315724 44 H 4.820008 4.793369 9.765250 7.194853 6.056378 45 H 6.256576 6.606762 9.812543 8.182652 5.585739 46 H 4.540286 5.003070 8.584505 6.553604 4.480670 31 32 33 34 35 31 H 0.000000 32 H 1.762840 0.000000 33 H 2.464172 3.054383 0.000000 34 H 2.474985 3.063631 2.635535 0.000000 35 H 2.668981 2.479788 3.794662 1.769403 0.000000 36 H 6.730946 7.171077 5.121331 4.605489 5.999613 37 H 8.231048 7.780923 7.206654 6.054548 6.340748 38 H 2.596753 2.485226 1.759189 3.812382 4.310495 39 O 6.133887 4.614238 5.561600 6.174351 5.724774 40 O 6.946244 5.371906 6.830202 6.453539 5.560075 41 C 6.290035 4.590861 6.257789 6.629420 5.826599 42 C 6.347808 4.640566 6.600759 6.347437 5.268057 43 H 7.321012 5.620330 7.243933 7.718836 6.909104 44 H 5.666995 3.967160 5.860388 6.393222 5.580507 45 H 7.151693 5.421588 7.607002 7.250559 6.018428 46 H 5.456626 3.777119 5.971296 5.473365 4.262214 36 37 38 39 40 36 H 0.000000 37 H 4.283239 0.000000 38 H 6.694725 8.171484 0.000000 39 O 8.016894 6.921513 4.733634 0.000000 40 O 8.286609 6.039550 6.381788 2.483477 0.000000 41 C 9.074046 7.798890 5.239175 1.428437 2.373501 42 C 8.900004 7.146129 5.871446 2.386444 1.425193 43 H 10.000767 8.529207 6.137455 2.063401 2.861940 44 H 9.258949 8.420405 4.638335 2.061410 3.290876 45 H 9.913601 7.925448 6.807412 3.294859 2.056156 46 H 8.422132 6.952802 5.344674 2.870168 2.056266 41 42 43 44 45 41 C 0.000000 42 C 1.534874 0.000000 43 H 1.093991 2.180981 0.000000 44 H 1.090823 2.187140 1.775470 0.000000 45 H 2.181325 1.090738 2.388639 2.736960 0.000000 46 H 2.179197 1.089647 3.055399 2.402119 1.785551 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): 0.3046384 0.1549500 0.1156466 Leave Link 202 at Mon Mar 12 19:17:50 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 2271.7592136157 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034486074 Hartrees. Nuclear repulsion after empirical dispersion term = 2271.7557650083 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3772 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 = 262 GePol: Fraction of low-weight points (<1% of avg) = 6.95% GePol: Cavity surface area = 411.279 Ang**2 GePol: Cavity volume = 521.614 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0088068691 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2271.7469581392 Hartrees. Leave Link 301 at Mon Mar 12 19:17:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51151 LenP2D= 108656. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.28D-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= 962 962 962 963 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 19:17:54 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 19:17:54 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000024 0.000053 -0.000043 Rot= 1.000000 0.000011 -0.000023 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76145127456 Leave Link 401 at Mon Mar 12 19:18:04 2018, MaxMem= 3087007744 cpu: 114.3 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 8.03D-15 for 3736 3498. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-12 for 1245 1185. E= -1556.37477329976 DIIS: error= 2.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37477329976 IErMin= 1 ErrMin= 2.78D-04 ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=1.22D-03 OVMax= 2.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 E= -1556.37492219084 Delta-E= -0.000148891078 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37492219084 IErMin= 2 ErrMin= 5.51D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-06 BMatP= 1.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.102D+01 Coeff: -0.197D-01 0.102D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=3.85D-04 DE=-1.49D-04 OVMax= 7.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.68D-06 CP: 1.00D+00 1.05D+00 E= -1556.37492708770 Delta-E= -0.000004896859 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37492708770 IErMin= 3 ErrMin= 4.91D-05 ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-06 BMatP= 6.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-01 0.513D+00 0.539D+00 Coeff: -0.517D-01 0.513D+00 0.539D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=3.66D-04 DE=-4.90D-06 OVMax= 4.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 1.00D+00 1.09D+00 7.83D-01 E= -1556.37493168508 Delta-E= -0.000004597383 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37493168508 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.558D-01 0.195D+00 0.764D+00 Coeff: -0.153D-01 0.558D-01 0.195D+00 0.764D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.35D-04 DE=-4.60D-06 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.93D-07 CP: 1.00D+00 1.09D+00 8.85D-01 8.75D-01 E= -1556.37493192624 Delta-E= -0.000000241163 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37493192624 IErMin= 5 ErrMin= 5.29D-06 ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 3.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02-0.378D-01 0.325D-01 0.394D+00 0.613D+00 Coeff: -0.121D-02-0.378D-01 0.325D-01 0.394D+00 0.613D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=4.73D-05 DE=-2.41D-07 OVMax= 4.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.09D+00 8.96D-01 9.67D-01 8.13D-01 E= -1556.37493198957 Delta-E= -0.000000063322 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37493198957 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 7.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-03-0.166D-01-0.581D-02 0.561D-01 0.181D+00 0.785D+00 Coeff: 0.804D-03-0.166D-01-0.581D-02 0.561D-01 0.181D+00 0.785D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.71D-08 MaxDP=6.25D-06 DE=-6.33D-08 OVMax= 1.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 1.00D+00 1.09D+00 9.04D-01 9.75D-01 8.70D-01 CP: 1.02D+00 E= -1556.37493199201 Delta-E= -0.000000002443 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37493199201 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-10 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-03-0.437D-02-0.601D-02-0.123D-01 0.262D-01 0.384D+00 Coeff-Com: 0.612D+00 Coeff: 0.512D-03-0.437D-02-0.601D-02-0.123D-01 0.262D-01 0.384D+00 Coeff: 0.612D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=1.54D-06 DE=-2.44D-09 OVMax= 7.71D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.09D+00 9.05D-01 9.78D-01 8.75D-01 CP: 1.08D+00 9.55D-01 E= -1556.37493199266 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37493199266 IErMin= 8 ErrMin= 2.67D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 5.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-04 0.124D-02-0.111D-02-0.139D-01-0.194D-01 0.114D-01 Coeff-Com: 0.200D+00 0.821D+00 Coeff: 0.499D-04 0.124D-02-0.111D-02-0.139D-01-0.194D-01 0.114D-01 Coeff: 0.200D+00 0.821D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=5.96D-07 DE=-6.49D-10 OVMax= 2.70D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.74D-09 CP: 1.00D+00 1.09D+00 9.06D-01 9.78D-01 8.80D-01 CP: 1.11D+00 1.05D+00 1.05D+00 E= -1556.37493199265 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37493199266 IErMin= 9 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 3.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04 0.790D-03 0.490D-04-0.413D-02-0.889D-02-0.234D-01 Coeff-Com: 0.232D-01 0.286D+00 0.726D+00 Coeff: -0.199D-04 0.790D-03 0.490D-04-0.413D-02-0.889D-02-0.234D-01 Coeff: 0.232D-01 0.286D+00 0.726D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=3.32D-07 DE= 9.09D-12 OVMax= 7.65D-07 Error on total polarization charges = 0.01645 SCF Done: E(RM062X) = -1556.37493199 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0036 KE= 1.550784103910D+03 PE=-8.202455224157D+03 EE= 2.823549230116D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.53 (included in total energy above) Leave Link 502 at Mon Mar 12 19:38:44 2018, MaxMem= 3087007744 cpu: 14806.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 19:38:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.47507975D+02 Leave Link 801 at Mon Mar 12 19:38:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 19:38:44 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 19:38:45 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 19:38:45 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 19:38:45 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= 51151 LenP2D= 108656. LDataN: DoStor=T MaxTD1= 7 Len= 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 19:39:11 2018, MaxMem= 3087007744 cpu: 307.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 19:39:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 19:44:32 2018, MaxMem= 3087007744 cpu: 3846.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.73259799D+00 6.39962208D-01-6.65600000D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001818955 -0.000254232 0.000976259 2 6 0.000413816 -0.000066306 0.000229180 3 6 0.000095639 0.000087502 -0.000109670 4 6 0.000518077 -0.000202854 0.000433359 5 6 -0.000262125 0.000063156 -0.000265600 6 6 0.000176419 -0.000268523 0.000267212 7 6 -0.000265926 -0.000161431 -0.000083651 8 8 0.001561934 0.000007746 0.001150074 9 14 0.000448992 0.001639882 0.000438139 10 1 -0.001509954 -0.001740574 -0.000060880 11 6 0.000171983 -0.000102645 -0.001274322 12 6 -0.000185637 -0.000461048 0.000412413 13 6 -0.000861769 0.000163312 -0.000405802 14 6 -0.000580007 -0.000090376 -0.000487339 15 6 -0.000448681 0.000040424 -0.000214726 16 6 -0.000572077 -0.000007576 -0.000519324 17 6 -0.000432715 0.000095211 -0.000233290 18 6 -0.000458834 0.000026092 -0.000372616 19 1 0.000011993 -0.000017871 0.000025624 20 1 -0.000014070 -0.000007362 0.000021154 21 1 -0.000023505 0.000002153 0.000040014 22 1 -0.000009731 0.000016650 0.000010186 23 1 -0.000056837 0.000017511 -0.000007123 24 1 0.000034815 0.000040376 -0.000016489 25 1 0.000004007 -0.000010946 0.000029490 26 6 0.000798771 0.000300318 -0.000552939 27 6 -0.000086844 -0.000218060 -0.000208971 28 1 0.000002884 0.000011994 0.000005859 29 1 0.000004673 -0.000003876 -0.000012447 30 1 -0.000013168 0.000003496 -0.000009985 31 1 0.000000308 -0.000024174 -0.000025053 32 1 0.000071409 0.000152315 -0.000039050 33 1 -0.000045028 -0.000022740 0.000001767 34 1 0.000654952 0.000754863 -0.000195851 35 1 0.000065961 -0.000354255 0.001186783 36 1 0.000004046 0.000006875 -0.000003758 37 1 0.000005463 0.000007757 -0.000010733 38 1 0.000019593 -0.000002231 -0.000000200 39 8 -0.000662523 0.000094942 -0.000081237 40 8 -0.000509444 -0.000068195 -0.000097957 41 6 0.000153819 0.000209008 0.000054064 42 6 -0.000063632 0.000334995 -0.000005927 43 1 -0.000018745 0.000010080 -0.000000018 44 1 0.000000988 0.000000361 -0.000016390 45 1 -0.000009967 -0.000009933 0.000006820 46 1 0.000051724 0.000008188 0.000022954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818955 RMS 0.000445421 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 19:44:32 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 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 2.181190 -0.146883 0.544086 2 6 2.023050 1.653106 0.612540 3 6 2.974382 2.484708 0.023562 4 6 0.922854 2.210519 1.256538 5 6 2.829700 3.861770 0.085364 6 6 0.775617 3.590865 1.311716 7 6 1.728987 4.414754 0.729834 8 8 1.101216 -0.846380 1.293336 9 14 -1.354387 -0.962366 -0.225154 10 1 -0.462920 0.204705 -0.375503 11 6 3.855489 -0.630997 1.063079 12 6 2.379304 -0.654477 -1.202695 13 6 -3.022963 -0.284434 -0.680412 14 6 -4.208537 -0.862859 -0.219930 15 6 -3.104607 0.896648 -1.420131 16 6 -5.437332 -0.281552 -0.495083 17 6 -4.331498 1.479828 -1.706518 18 6 -5.498372 0.890325 -1.239847 19 1 -4.164181 -1.766460 0.376927 20 1 -2.195220 1.378260 -1.766160 21 1 -6.348721 -0.735001 -0.125643 22 1 -4.378993 2.396511 -2.280979 23 1 -6.457054 1.347637 -1.450963 24 1 1.639936 -1.442940 -1.365249 25 1 2.159861 0.156676 -1.895893 26 6 4.216011 -1.732174 0.060014 27 6 3.815403 -1.193748 -1.318146 28 1 1.615376 5.490359 0.776301 29 1 3.833241 2.061064 -0.486643 30 1 0.193049 1.553020 1.713593 31 1 5.273721 -1.990566 0.104727 32 1 3.643370 -2.636276 0.285336 33 1 4.494715 -0.382522 -1.592178 34 1 4.545938 0.208840 0.975644 35 1 3.833609 -0.956978 2.100030 36 1 3.572223 4.504465 -0.369723 37 1 -0.081896 4.022087 1.812219 38 1 3.890148 -1.956988 -2.092481 39 8 -0.733780 -2.216859 -1.113176 40 8 -1.585834 -1.793028 1.180736 41 6 -0.831567 -3.429318 -0.364301 42 6 -0.903502 -3.042761 1.119355 43 1 -1.732017 -3.968328 -0.673287 44 1 0.038910 -4.051281 -0.577209 45 1 -1.465669 -3.780713 1.693031 46 1 0.093328 -2.923287 1.542896 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25628 NET REACTION COORDINATE UP TO THIS POINT = 7.24796 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. Point Number 28 in FORWARD 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 19:44:32 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 2.188753 -0.147822 0.548258 2 6 0 2.028248 1.652130 0.615126 3 6 0 2.975688 2.485664 0.022354 4 6 0 0.928348 2.207493 1.261432 5 6 0 2.827081 3.862435 0.082482 6 6 0 0.777255 3.587484 1.315005 7 6 0 1.726516 4.413218 0.729113 8 8 0 1.111586 -0.846388 1.302406 9 14 0 -1.358828 -0.961301 -0.223291 10 1 0 -0.473217 0.198033 -0.371677 11 6 0 3.866172 -0.628321 1.059051 12 6 0 2.378023 -0.658970 -1.198374 13 6 0 -3.029486 -0.284411 -0.683152 14 6 0 -4.215816 -0.863530 -0.225421 15 6 0 -3.110314 0.897233 -1.422260 16 6 0 -5.444319 -0.281766 -0.501344 17 6 0 -4.336857 1.480834 -1.709574 18 6 0 -5.504372 0.891005 -1.244804 19 1 0 -4.172542 -1.767668 0.370744 20 1 0 -2.200686 1.379799 -1.766243 21 1 0 -6.356301 -0.735153 -0.132950 22 1 0 -4.383743 2.398410 -2.282812 23 1 0 -6.462894 1.348743 -1.456427 24 1 0 1.639133 -1.449132 -1.354518 25 1 0 2.152709 0.149925 -1.892314 26 6 0 4.225208 -1.729341 0.055428 27 6 0 3.814516 -1.195533 -1.321324 28 1 0 1.609822 5.488578 0.774091 29 1 0 3.834353 2.063968 -0.489850 30 1 0 0.201751 1.548406 1.721349 31 1 0 5.284177 -1.984160 0.094023 32 1 0 3.657386 -2.634657 0.285668 33 1 0 4.489953 -0.383626 -1.602631 34 1 0 4.554800 0.214434 0.965018 35 1 0 3.853782 -0.952708 2.098678 36 1 0 3.566310 4.506743 -0.375867 37 1 0 -0.080083 4.016952 1.817292 38 1 0 3.886030 -1.960933 -2.093740 39 8 0 -0.738944 -2.215330 -1.113217 40 8 0 -1.589624 -1.792695 1.181129 41 6 0 -0.831027 -3.427490 -0.363678 42 6 0 -0.903640 -3.040465 1.119873 43 1 0 -1.729509 -3.970416 -0.671517 44 1 0 0.041880 -4.046000 -0.576674 45 1 0 -1.463595 -3.779616 1.694140 46 1 0 0.092936 -2.917621 1.543280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808331 0.000000 3 C 2.798409 1.394202 0.000000 4 C 2.764914 1.391373 2.409210 0.000000 5 C 4.087367 2.409832 1.386073 2.780996 0.000000 6 C 4.066047 2.408404 2.778140 1.389271 2.407591 7 C 4.587969 2.779864 2.403207 2.405340 1.390229 8 O 1.488967 2.748676 4.026907 3.059648 5.157921 9 Si 3.720533 4.359501 5.543459 4.180530 6.394041 10 H 2.837601 3.057042 4.157338 2.944377 4.952380 11 C 1.818110 2.962346 3.400678 4.088228 4.711718 12 C 1.829705 2.958430 3.425800 4.045839 4.720736 13 C 5.363306 5.569237 6.650802 5.065121 7.216779 14 C 6.490710 6.784055 7.937016 6.172871 8.487163 15 C 5.749365 5.579035 6.453638 5.022925 6.805095 16 C 7.706063 7.799085 8.878595 7.065032 9.269914 17 C 7.094639 6.778505 7.581726 6.089112 7.759219 18 C 7.967334 7.796090 8.721241 7.028105 8.944506 19 H 6.566695 7.085516 8.325227 6.527964 8.987540 20 H 5.192082 4.860963 5.587205 4.432014 5.904210 21 H 8.592262 8.749824 9.873389 7.979323 10.272231 22 H 7.595786 7.075918 7.712499 6.388774 7.728775 23 H 9.006080 8.745449 9.621134 7.921785 9.746308 24 H 2.369820 3.694419 4.377759 4.551847 5.629292 25 H 2.458932 2.925639 3.130323 3.959641 4.258794 26 C 2.625116 4.071148 4.396438 5.274694 5.763979 27 C 2.690008 3.879404 4.007533 5.155694 5.341230 28 H 5.670553 3.862471 3.383518 3.386359 2.145783 29 H 2.945791 2.156988 1.085121 3.395947 2.139310 30 H 2.863828 2.137892 3.385228 1.083450 3.864320 31 H 3.627687 4.908689 5.031261 6.156788 6.341934 32 H 2.900031 4.597736 5.172208 5.643241 6.553083 33 H 3.158709 3.888796 3.628553 5.253739 4.861459 34 H 2.429629 2.927945 2.922447 4.148650 4.131803 35 H 2.413289 3.509798 4.111518 4.387028 5.320222 36 H 4.941320 3.390651 2.142935 3.863436 1.082440 37 H 4.909522 3.388605 3.860619 2.144774 3.388959 38 H 3.626055 4.882984 5.007874 6.113987 6.306261 39 O 3.950507 5.059820 6.098144 5.289630 7.147409 40 O 4.169205 5.027542 6.363112 4.727381 7.259118 41 C 4.550486 5.910673 7.043117 6.122860 8.168465 42 C 4.272824 5.556185 6.840456 5.560331 7.914827 43 H 5.608284 6.883982 8.018809 6.997646 9.093106 44 H 4.590243 6.150995 7.185312 6.578042 8.410421 45 H 5.276611 6.546839 7.858488 6.461741 8.911132 46 H 3.613074 5.048716 6.310227 5.200398 7.455108 6 7 8 9 10 6 C 0.000000 7 C 1.387877 0.000000 8 O 4.446477 5.326374 0.000000 9 Si 5.255535 6.269918 2.905839 0.000000 10 H 3.987099 4.880405 2.530803 1.466417 0.000000 11 C 5.232584 5.486721 2.773900 5.390353 4.643289 12 C 5.187669 5.465049 2.809429 3.873789 3.089895 13 C 5.785800 6.832406 4.626741 1.860310 2.619978 14 C 6.864051 8.004156 5.542179 2.858661 3.892988 15 C 5.462899 6.354957 5.318689 2.821237 2.923506 16 C 7.548391 8.658971 6.822917 4.150942 4.995887 17 C 6.303982 7.163139 6.646315 4.128161 4.285238 18 C 7.299484 8.281792 7.299158 4.654037 5.153163 19 H 7.353215 8.551647 5.444149 2.986652 4.254430 20 H 4.820383 5.554399 5.034248 2.927485 2.515062 21 H 8.465778 9.621893 7.605390 5.003403 5.961419 22 H 6.402663 7.103972 7.319914 4.967836 4.877122 23 H 8.069235 9.012992 8.354789 5.736586 6.194922 24 H 5.765127 6.222242 2.775040 3.241207 2.853270 25 H 4.898528 5.022866 3.504685 4.043681 3.034821 26 C 6.460925 6.665460 3.468314 5.643494 5.096311 27 C 6.249195 6.326304 3.783080 5.293773 4.607441 28 H 2.144741 1.082608 6.376453 7.169979 5.800147 29 H 3.863218 3.383464 4.369876 6.016015 4.695832 30 H 2.157350 3.393610 2.595834 3.537748 2.580668 31 H 7.269550 7.347567 4.490572 6.728777 6.174660 32 H 6.933233 7.321027 3.273035 5.312397 5.051545 33 H 6.169800 6.006939 4.479593 6.036930 5.146516 34 H 5.076397 5.068001 3.618688 6.145358 5.202689 35 H 5.540082 5.932465 2.857445 5.706393 5.113685 36 H 3.388644 2.148155 6.123584 7.360690 5.906164 37 H 1.082480 2.145917 5.033613 5.530115 4.419308 38 H 7.215882 7.298068 4.524772 5.657418 5.160394 39 O 6.470532 7.308237 3.336720 1.657955 2.538664 40 O 5.879316 7.050848 2.864740 1.648295 2.760537 41 C 7.390156 8.319370 3.634786 2.525939 3.643145 42 C 6.840555 7.913773 2.984699 2.516786 3.591358 43 H 8.206826 9.175576 4.661302 3.064814 4.363959 44 H 7.898690 8.723615 3.861700 3.406205 4.280089 45 H 7.709690 8.844807 3.922861 3.410340 4.590222 46 H 6.544982 7.554644 2.320705 3.009249 3.700660 11 12 13 14 15 11 C 0.000000 12 C 2.703977 0.000000 13 C 7.120649 5.444897 0.000000 14 C 8.186801 6.668372 1.397238 0.000000 15 C 7.560131 5.709092 1.396100 2.398926 0.000000 16 C 9.446702 7.862390 2.421669 1.387013 2.772311 17 C 8.910864 7.066095 2.424633 2.777302 1.388361 18 C 9.768480 8.033476 2.796805 2.403729 2.400634 19 H 8.148178 6.826510 2.148796 1.083859 3.383030 20 H 6.987245 5.044168 2.151648 3.386356 1.085641 21 H 10.292290 8.799395 3.401998 2.146325 3.855313 22 H 9.401609 7.499671 3.404475 3.860222 2.148419 23 H 10.813234 9.069692 3.879876 3.385098 3.383020 24 H 3.385077 1.093021 4.858324 5.991512 5.297855 25 H 3.500311 1.089326 5.339089 6.660611 5.336556 26 C 1.532452 2.475844 7.433970 8.489958 7.930469 27 C 2.447566 1.538353 6.933814 8.111563 7.234855 28 H 6.526008 6.501777 7.548122 8.676771 6.941476 29 H 3.106208 3.168169 7.257034 8.570028 7.103454 30 H 4.313324 4.258340 4.425126 5.396503 4.612600 31 H 2.186393 3.445598 8.521159 9.571192 9.003833 32 H 2.160346 2.782532 7.153777 8.086124 7.822597 33 H 2.744727 2.167830 7.576097 8.827084 7.709551 34 H 1.092377 3.190840 7.777321 8.916438 8.057250 35 H 1.089131 3.624183 7.454165 8.398083 8.019845 36 H 5.340205 5.364059 8.158070 9.456423 7.661645 37 H 6.142184 6.082826 5.783850 6.715360 5.423066 38 H 3.422913 2.184233 7.254299 8.386586 7.587412 39 O 5.333333 3.484967 3.026547 3.834603 3.925169 40 O 5.579998 4.763359 2.797082 3.120675 4.040525 41 C 5.650060 4.319655 3.848926 4.248505 5.001897 42 C 5.345395 4.670664 3.919943 4.185614 5.180475 43 H 6.743597 5.302364 3.908543 4.004181 5.115100 44 H 5.383431 4.161255 4.857384 5.327238 5.923419 45 H 6.224179 5.732634 4.507771 4.445559 5.856326 46 H 4.439897 4.223718 4.651915 5.090474 5.797270 16 17 18 19 20 16 C 0.000000 17 C 2.406876 0.000000 18 C 1.389867 1.388165 0.000000 19 H 2.141463 3.861022 3.384126 0.000000 20 H 3.857710 2.139310 3.380113 4.285029 0.000000 21 H 1.083045 3.387403 2.146251 2.467509 4.940628 22 H 3.388479 1.082934 2.146052 4.943903 2.463768 23 H 2.146681 2.145126 1.083085 4.277416 4.273566 24 H 7.229519 6.665074 7.517842 6.070713 4.787126 25 H 7.735373 6.627154 7.720062 6.986229 4.525542 26 C 9.793121 9.312862 10.159801 8.403755 7.367316 27 C 9.339881 8.588280 9.549931 8.184347 6.558425 28 H 9.202419 7.589044 8.707777 9.287170 6.152669 29 H 9.570599 8.282297 9.442330 8.918095 6.206364 30 H 6.337823 5.689882 6.464525 5.652868 4.238328 31 H 10.879028 10.383806 11.245080 9.463244 8.414272 32 H 9.433797 9.210112 9.935313 7.878241 7.392103 33 H 9.995648 9.022206 10.081630 8.991585 6.921060 34 H 10.118242 9.371167 10.321241 8.969303 7.379326 35 H 9.678066 9.354757 10.107087 8.250563 7.552137 36 H 10.204753 8.567084 9.803361 9.990770 6.705905 37 H 7.254659 6.082006 6.969282 7.232050 4.928819 38 H 9.613051 8.922399 9.850579 8.429212 6.950960 39 O 5.123828 5.192518 5.689986 3.767245 3.935490 40 O 4.469038 5.159403 5.330352 2.707178 4.373226 41 C 5.585427 6.180122 6.423856 3.802644 5.191644 42 C 5.554866 6.343098 6.497299 3.587050 5.436058 43 H 5.237835 6.131227 6.181559 3.450626 5.481353 44 H 6.653834 7.141616 7.455288 4.883620 5.990281 45 H 5.735964 6.892985 6.839589 3.624598 6.255966 46 H 6.464473 7.039213 7.321810 4.570725 5.889096 21 22 23 24 25 21 H 0.000000 22 H 4.281602 0.000000 23 H 2.470947 2.471352 0.000000 24 H 8.119665 7.206965 8.572125 0.000000 25 H 8.733956 6.923394 8.709522 1.763511 0.000000 26 C 10.629780 9.829534 11.224786 2.958757 3.408899 27 C 10.250352 9.002907 10.588520 2.190367 2.213118 28 H 10.149713 7.403825 9.342494 7.256973 5.992133 29 H 10.574115 8.418056 10.367214 4.231845 2.908331 30 H 7.187567 6.146753 7.386177 4.529046 4.338266 31 H 11.709495 10.877727 12.308770 3.958645 4.278545 32 H 10.200847 9.827950 11.014646 2.858150 3.842077 33 H 10.951017 9.324422 11.089965 3.053529 2.414809 34 H 11.007243 9.757854 11.337532 4.080296 3.733437 35 H 10.453387 9.913842 11.152096 4.132271 4.476323 36 H 11.224736 8.443036 10.570028 6.335946 4.824908 37 H 8.110294 6.160521 7.653551 6.549363 5.805207 38 H 10.500123 9.350335 10.883949 2.420111 2.738740 39 O 5.891226 5.994924 6.751593 2.510087 3.816161 40 O 5.056324 6.113211 6.369780 4.119758 5.217747 41 C 6.150655 7.088439 7.464879 3.316226 4.902786 42 C 6.051078 7.298681 7.537093 3.888528 5.347255 43 H 5.671348 7.085420 7.163412 4.262759 5.791302 44 H 7.217708 8.001716 8.496429 3.146424 4.877735 45 H 6.045295 7.906417 7.824266 4.934814 6.432853 46 H 7.011816 7.933462 8.377291 3.597835 5.045375 26 27 28 29 30 26 C 0.000000 27 C 1.532666 0.000000 28 H 7.710713 7.343622 0.000000 29 H 3.852180 3.363939 4.274815 0.000000 30 H 5.450425 5.462521 4.290096 4.283808 0.000000 31 H 1.089880 2.187474 8.354951 4.339382 6.399865 32 H 1.093173 2.162912 8.391545 4.765482 5.612540 33 H 2.151790 1.092951 6.958932 2.767455 5.759363 34 H 2.171232 2.786286 6.043670 2.460987 4.615253 35 H 2.217203 3.428837 6.948386 3.975071 4.442441 36 H 6.285611 5.785451 2.472701 2.460079 4.946749 37 H 7.393212 7.224183 2.471787 4.945692 2.486434 38 H 2.188058 1.089760 8.300650 4.333008 6.359582 39 O 5.122960 4.670899 8.272173 6.294127 4.804725 40 O 5.923131 5.985282 7.963609 6.861891 3.829336 41 C 5.350222 5.242117 9.313889 7.206789 5.493042 42 C 5.399738 5.623541 8.898407 7.148079 4.758298 43 H 6.403867 6.233654 10.134766 8.209954 6.317671 44 H 4.823556 4.786695 9.756597 7.191808 6.050112 45 H 6.265100 6.605222 9.807742 8.184469 5.582288 46 H 4.549877 5.002170 8.576525 6.553476 4.470900 31 32 33 34 35 31 H 0.000000 32 H 1.762477 0.000000 33 H 2.463967 3.053847 0.000000 34 H 2.474761 3.063362 2.637176 0.000000 35 H 2.669938 2.480832 3.798454 1.771676 0.000000 36 H 6.730801 7.172552 5.125794 4.604237 6.000968 37 H 8.231543 7.781931 7.207370 6.055383 6.344446 38 H 2.596471 2.483499 1.758923 3.812542 4.312068 39 O 6.147264 4.632541 5.562017 6.184379 5.744878 40 O 6.961868 5.389050 6.833451 6.467552 5.583739 41 C 6.299874 4.603921 6.254034 6.635977 5.842532 42 C 6.360600 4.654410 6.600126 6.357116 5.286762 43 H 7.329601 5.631970 7.239733 7.725526 6.924859 44 H 5.672980 3.975853 5.852429 6.394886 5.590757 45 H 7.163551 5.433154 7.605667 7.259830 6.035690 46 H 5.469980 3.790377 5.970900 5.482006 4.279406 36 37 38 39 40 36 H 0.000000 37 H 4.283226 0.000000 38 H 6.699562 8.170761 0.000000 39 O 8.016555 6.918332 4.734610 0.000000 40 O 8.287991 6.036175 6.382465 2.483203 0.000000 41 C 9.071315 7.793604 5.233979 1.428152 2.373700 42 C 8.898204 7.139452 5.868019 2.386349 1.425222 43 H 9.999766 8.527181 6.131478 2.063163 2.862575 44 H 9.252639 8.411727 4.628875 2.061290 3.290754 45 H 9.912043 7.919327 6.802509 3.294444 2.055948 46 H 8.418350 6.942141 5.341417 2.870925 2.056117 41 42 43 44 45 41 C 0.000000 42 C 1.534922 0.000000 43 H 1.093985 2.180813 0.000000 44 H 1.090820 2.187094 1.775535 0.000000 45 H 2.181456 1.090723 2.388189 2.737519 0.000000 46 H 2.179487 1.089737 3.055324 2.402093 1.785660 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): 0.3046342 0.1545108 0.1154368 Leave Link 202 at Mon Mar 12 19:44:33 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 2270.4645395384 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034444258 Hartrees. Nuclear repulsion after empirical dispersion term = 2270.4610951127 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3773 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 255 GePol: Fraction of low-weight points (<1% of avg) = 6.76% GePol: Cavity surface area = 411.598 Ang**2 GePol: Cavity volume = 521.994 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0088237763 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2270.4522713364 Hartrees. Leave Link 301 at Mon Mar 12 19:44:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51124 LenP2D= 108579. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.29D-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= 962 962 962 963 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Mon Mar 12 19:44:37 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 19:44:37 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000029 0.000004 -0.000179 Rot= 1.000000 0.000011 -0.000033 -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= -1555.76170992697 Leave Link 401 at Mon Mar 12 19:44:47 2018, MaxMem= 3087007744 cpu: 114.4 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 9.40D-15 for 3697 3240. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2845. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-11 for 1736 1187. E= -1556.37504998175 DIIS: error= 3.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37504998175 IErMin= 1 ErrMin= 3.45D-04 ErrMax= 3.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-05 BMatP= 9.73D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=9.81D-04 OVMax= 1.62D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 1.00D+00 E= -1556.37517120483 Delta-E= -0.000121223076 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37517120483 IErMin= 2 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 9.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-01 0.108D+01 Coeff: -0.781D-01 0.108D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=4.11D-04 DE=-1.21D-04 OVMax= 4.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 1.00D+00 1.09D+00 E= -1556.37517641523 Delta-E= -0.000005210396 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37517641523 IErMin= 3 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.401D+00 0.648D+00 Coeff: -0.489D-01 0.401D+00 0.648D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.39D-04 DE=-5.21D-06 OVMax= 1.99D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.11D+00 8.60D-01 E= -1556.37517728650 Delta-E= -0.000000871275 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37517728650 IErMin= 4 ErrMin= 8.90D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-02-0.176D-01 0.276D+00 0.749D+00 Coeff: -0.689D-02-0.176D-01 0.276D+00 0.749D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=4.50D-05 DE=-8.71D-07 OVMax= 7.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 1.00D+00 1.12D+00 9.19D-01 9.13D-01 E= -1556.37517744566 Delta-E= -0.000000159160 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37517744566 IErMin= 5 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-03-0.385D-01 0.683D-01 0.324D+00 0.646D+00 Coeff: 0.634D-03-0.385D-01 0.683D-01 0.324D+00 0.646D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=3.01D-05 DE=-1.59D-07 OVMax= 2.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.12D+00 9.46D-01 9.64D-01 7.89D-01 E= -1556.37517746141 Delta-E= -0.000000015744 Rises=F Damp=F DIIS: error= 7.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37517746141 IErMin= 6 ErrMin= 7.43D-07 ErrMax= 7.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-03-0.131D-01-0.178D-02 0.428D-01 0.222D+00 0.749D+00 Coeff: 0.932D-03-0.131D-01-0.178D-02 0.428D-01 0.222D+00 0.749D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=7.96D-06 DE=-1.57D-08 OVMax= 6.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.12D+00 9.50D-01 9.79D-01 8.50D-01 CP: 9.67D-01 E= -1556.37517746256 Delta-E= -0.000000001153 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37517746256 IErMin= 7 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.206D-02-0.789D-02-0.141D-01 0.354D-01 0.332D+00 Coeff-Com: 0.656D+00 Coeff: 0.370D-03-0.206D-02-0.789D-02-0.141D-01 0.354D-01 0.332D+00 Coeff: 0.656D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=1.56D-06 DE=-1.15D-09 OVMax= 2.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.12D+00 9.50D-01 9.82D-01 8.60D-01 CP: 1.02D+00 8.58D-01 E= -1556.37517746249 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37517746256 IErMin= 8 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-04 0.101D-02-0.364D-02-0.134D-01-0.143D-01 0.509D-01 Coeff-Com: 0.304D+00 0.676D+00 Coeff: 0.411D-04 0.101D-02-0.364D-02-0.134D-01-0.143D-01 0.509D-01 Coeff: 0.304D+00 0.676D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.72D-09 MaxDP=1.44D-06 DE= 6.73D-11 OVMax= 1.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.23D-09 CP: 1.00D+00 1.12D+00 9.50D-01 9.83D-01 8.68D-01 CP: 1.03D+00 9.60D-01 8.58D-01 E= -1556.37517746251 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1556.37517746256 IErMin= 9 ErrMin= 3.68D-08 ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.752D-03-0.634D-03-0.419D-02-0.106D-01-0.210D-01 Coeff-Com: 0.456D-01 0.303D+00 0.687D+00 Coeff: -0.299D-04 0.752D-03-0.634D-03-0.419D-02-0.106D-01-0.210D-01 Coeff: 0.456D-01 0.303D+00 0.687D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=1.56D-07 DE=-2.32D-11 OVMax= 3.54D-07 Error on total polarization charges = 0.01645 SCF Done: E(RM062X) = -1556.37517746 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0036 KE= 1.550784668662D+03 PE=-8.199858681730D+03 EE= 2.822246564269D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.54 (included in total energy above) Leave Link 502 at Mon Mar 12 20:05:21 2018, MaxMem= 3087007744 cpu: 14729.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 20:05:22 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 0.46188922D+02 Leave Link 801 at Mon Mar 12 20:05:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 20:05:22 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 20:05:22 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 20:05:22 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 20:05:23 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= 51124 LenP2D= 108579. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 286 Leave Link 701 at Mon Mar 12 20:05:48 2018, MaxMem= 3087007744 cpu: 307.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 20:05:48 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 Mon Mar 12 20:11:09 2018, MaxMem= 3087007744 cpu: 3841.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.73817590D+00 6.43806924D-01-6.70736625D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001456559 -0.000222763 0.000924175 2 6 0.000479579 -0.000023506 0.000154646 3 6 0.000063379 0.000080190 -0.000121868 4 6 0.000490796 -0.000245605 0.000409697 5 6 -0.000242346 0.000058717 -0.000291328 6 6 0.000173958 -0.000278089 0.000270618 7 6 -0.000245265 -0.000143150 -0.000083407 8 8 0.001325825 0.000015865 0.001056670 9 14 -0.002643017 -0.000832788 -0.000366739 10 1 0.000941315 0.001065707 -0.000063438 11 6 0.001211715 0.000393996 -0.000287806 12 6 -0.000112213 -0.000388338 0.000401061 13 6 -0.000118778 -0.000081733 -0.000103181 14 6 -0.000551848 -0.000043412 -0.000407119 15 6 -0.000448304 0.000059219 -0.000095386 16 6 -0.000573596 -0.000026011 -0.000512449 17 6 -0.000464493 0.000080902 -0.000237377 18 6 -0.000509073 0.000045072 -0.000404633 19 1 0.000024314 -0.000020596 0.000022002 20 1 0.000019110 -0.000017485 -0.000000469 21 1 0.000051905 0.000002485 -0.000011724 22 1 0.000015748 -0.000043047 0.000018714 23 1 0.000031186 -0.000013044 0.000016054 24 1 0.000034614 0.000010905 -0.000014463 25 1 0.000014688 -0.000004341 0.000018459 26 6 0.000892757 0.000294158 -0.000517641 27 6 -0.000141052 -0.000106605 -0.000285202 28 1 0.000007659 -0.000001806 0.000008308 29 1 -0.000024631 -0.000013055 0.000005256 30 1 -0.000013100 0.000020795 -0.000008118 31 1 -0.000094393 0.000037527 0.000030267 32 1 -0.000069727 -0.000143919 0.000003669 33 1 -0.000002512 -0.000001140 0.000045474 34 1 -0.000040681 0.000019518 -0.000029635 35 1 -0.000053161 0.000032060 -0.000063006 36 1 -0.000020446 -0.000036748 0.000025182 37 1 0.000001305 0.000010585 -0.000008860 38 1 0.000004964 -0.000027378 -0.000040417 39 8 -0.000517532 0.000270793 0.000028152 40 8 -0.000437674 -0.000039914 0.000332895 41 6 0.000047821 0.000165260 0.000104370 42 6 0.000051064 0.000168478 0.000120598 43 1 -0.000009133 -0.000001141 -0.000023423 44 1 -0.000002199 -0.000025669 -0.000000284 45 1 0.000004978 -0.000023525 -0.000000593 46 1 -0.000010066 -0.000027423 -0.000017699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643017 RMS 0.000408368 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 20:11:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.188753 -0.147822 0.548258 2 6 2.028248 1.652130 0.615126 3 6 2.975688 2.485664 0.022354 4 6 0.928348 2.207493 1.261432 5 6 2.827081 3.862435 0.082482 6 6 0.777255 3.587484 1.315005 7 6 1.726516 4.413218 0.729113 8 8 1.111586 -0.846388 1.302406 9 14 -1.358828 -0.961301 -0.223291 10 1 -0.473217 0.198033 -0.371677 11 6 3.866172 -0.628321 1.059051 12 6 2.378023 -0.658970 -1.198374 13 6 -3.029486 -0.284411 -0.683152 14 6 -4.215816 -0.863530 -0.225421 15 6 -3.110314 0.897233 -1.422260 16 6 -5.444319 -0.281766 -0.501344 17 6 -4.336857 1.480834 -1.709574 18 6 -5.504372 0.891005 -1.244804 19 1 -4.172542 -1.767668 0.370744 20 1 -2.200686 1.379799 -1.766243 21 1 -6.356301 -0.735153 -0.132950 22 1 -4.383743 2.398410 -2.282812 23 1 -6.462894 1.348743 -1.456427 24 1 1.639133 -1.449132 -1.354518 25 1 2.152709 0.149925 -1.892314 26 6 4.225208 -1.729341 0.055428 27 6 3.814516 -1.195533 -1.321324 28 1 1.609822 5.488578 0.774091 29 1 3.834353 2.063968 -0.489850 30 1 0.201751 1.548406 1.721349 31 1 5.284177 -1.984160 0.094023 32 1 3.657386 -2.634657 0.285668 33 1 4.489953 -0.383626 -1.602631 34 1 4.554800 0.214434 0.965018 35 1 3.853782 -0.952708 2.098678 36 1 3.566310 4.506743 -0.375867 37 1 -0.080083 4.016952 1.817292 38 1 3.886030 -1.960933 -2.093740 39 8 -0.738944 -2.215330 -1.113217 40 8 -1.589624 -1.792695 1.181129 41 6 -0.831027 -3.427490 -0.363678 42 6 -0.903640 -3.040465 1.119873 43 1 -1.729509 -3.970416 -0.671517 44 1 0.041880 -4.046000 -0.576674 45 1 -1.463595 -3.779616 1.694140 46 1 0.092936 -2.917621 1.543280 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26173 NET REACTION COORDINATE UP TO THIS POINT = 7.50968 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. Point Number 29 in FORWARD 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 20:11:09 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 2.195984 -0.148855 0.552750 2 6 0 2.033114 1.651253 0.617399 3 6 0 2.976703 2.486392 0.020916 4 6 0 0.933601 2.204864 1.265934 5 6 0 2.824743 3.862856 0.079519 6 6 0 0.779114 3.584504 1.318014 7 6 0 1.724618 4.411819 0.728373 8 8 0 1.123700 -0.847190 1.313458 9 14 0 -1.367715 -0.961419 -0.224589 10 1 0 -0.472234 0.200257 -0.359612 11 6 0 3.878422 -0.623869 1.054387 12 6 0 2.377550 -0.662223 -1.194249 13 6 0 -3.034850 -0.283992 -0.685746 14 6 0 -4.221562 -0.863957 -0.229863 15 6 0 -3.115160 0.898220 -1.423895 16 6 0 -5.449879 -0.282368 -0.506838 17 6 0 -4.341592 1.481486 -1.712192 18 6 0 -5.509507 0.890987 -1.249332 19 1 0 -4.178377 -1.768221 0.366162 20 1 0 -2.205112 1.381116 -1.766356 21 1 0 -6.361646 -0.736442 -0.139186 22 1 0 -4.387596 2.399390 -2.284732 23 1 0 -6.467793 1.348773 -1.461258 24 1 0 1.639297 -1.453161 -1.347119 25 1 0 2.148434 0.145930 -1.887744 26 6 0 4.232673 -1.727572 0.051251 27 6 0 3.814150 -1.196688 -1.323816 28 1 0 1.605840 5.486936 0.772672 29 1 0 3.834943 2.066012 -0.492981 30 1 0 0.209092 1.544812 1.727569 31 1 0 5.291546 -1.981702 0.085615 32 1 0 3.666277 -2.632896 0.286370 33 1 0 4.486529 -0.383984 -1.608362 34 1 0 4.564264 0.221532 0.950048 35 1 0 3.874671 -0.943419 2.096670 36 1 0 3.561691 4.508107 -0.380877 37 1 0 -0.078190 4.012761 1.821411 38 1 0 3.883724 -1.962543 -2.095660 39 8 0 -0.743816 -2.213599 -1.113444 40 8 0 -1.593240 -1.792294 1.182102 41 6 0 -0.831383 -3.425703 -0.362896 42 6 0 -0.903865 -3.038483 1.120595 43 1 0 -1.728419 -3.971191 -0.670015 44 1 0 0.042917 -4.041777 -0.576621 45 1 0 -1.461543 -3.779297 1.695059 46 1 0 0.092638 -2.913081 1.543113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808616 0.000000 3 C 2.799445 1.394133 0.000000 4 C 2.764459 1.391407 2.409065 0.000000 5 C 4.088167 2.409809 1.386067 2.780816 0.000000 6 C 4.065848 2.408493 2.778077 1.389239 2.407478 7 C 4.588330 2.779966 2.403223 2.405271 1.390197 8 O 1.488672 2.748409 4.027040 3.058338 5.157586 9 Si 3.736905 4.370427 5.551724 4.188443 6.398657 10 H 2.841420 3.055603 4.155283 2.938914 4.947477 11 C 1.818757 2.961807 3.399247 4.088821 4.710766 12 C 1.829895 2.958525 3.427738 4.044462 4.722161 13 C 5.377151 5.579213 6.656814 5.074649 7.219198 14 C 6.504518 6.794491 7.943724 6.183104 8.490518 15 C 5.762962 5.589156 6.459146 5.033384 6.806744 16 C 7.720089 7.810121 8.885485 7.076571 9.273407 17 C 7.108295 6.789160 7.587551 6.100833 7.761282 18 C 7.981438 7.807293 8.727806 7.040346 8.947490 19 H 6.579487 7.094967 8.331632 6.536613 8.990823 20 H 5.204682 4.870095 5.591707 4.441268 5.904722 21 H 8.605641 8.760451 9.880134 7.990385 10.275754 22 H 7.608441 7.085732 7.717285 6.400016 7.729764 23 H 9.019986 8.756582 9.627540 7.934173 9.749145 24 H 2.370784 3.694835 4.379526 4.550516 5.630330 25 H 2.458692 2.924899 3.131577 3.957361 4.259466 26 C 2.625253 4.071246 4.397258 5.274788 5.765064 27 C 2.690337 3.879583 4.009326 5.155087 5.342963 28 H 5.670871 3.862530 3.383441 3.386327 2.145652 29 H 2.947096 2.156747 1.085074 3.395710 2.139371 30 H 2.862944 2.137958 3.385101 1.083369 3.864069 31 H 3.627678 4.909025 5.032549 6.157286 6.343817 32 H 2.898824 4.596817 5.172338 5.641895 6.553301 33 H 3.157893 3.887858 3.629487 5.252334 4.862728 34 H 2.429771 2.926000 2.917743 4.149109 4.128316 35 H 2.415163 3.508831 4.108369 4.387676 5.317097 36 H 4.942076 3.390386 2.142658 3.863130 1.082315 37 H 4.909217 3.388801 3.860564 2.144940 3.388757 38 H 3.626569 4.883130 5.009551 6.113167 6.307782 39 O 3.960024 5.064014 6.100733 5.291311 7.147103 40 O 4.177941 5.032628 6.367093 4.729611 7.260508 41 C 4.554238 5.911158 7.042846 6.121399 8.166154 42 C 4.275683 5.556319 6.840493 5.557885 7.912954 43 H 5.613051 6.886105 8.019721 6.998421 9.092051 44 H 4.589773 6.147939 7.182001 6.573344 8.405493 45 H 5.278492 6.547125 7.858730 6.459957 8.909810 46 H 3.611902 5.045349 6.307870 5.193978 7.451164 6 7 8 9 10 6 C 0.000000 7 C 1.387841 0.000000 8 O 4.445073 5.325467 0.000000 9 Si 5.258698 6.272347 2.930150 0.000000 10 H 3.979124 4.873101 2.538368 1.472959 0.000000 11 C 5.233127 5.486649 2.775876 5.410330 4.648310 12 C 5.186632 5.465226 2.809795 3.880305 3.092210 13 C 5.790219 6.833952 4.648391 1.857663 2.628281 14 C 6.869606 8.006814 5.563627 2.855516 3.899596 15 C 5.468048 6.356184 5.339240 2.819602 2.933412 16 C 7.555338 8.662248 6.844300 4.147872 5.003155 17 C 6.310820 7.165340 6.666836 4.126098 4.294525 18 C 7.307055 8.284934 7.320422 4.651446 5.161669 19 H 7.357609 8.553914 5.464219 2.983243 4.258774 20 H 4.824299 5.554423 5.052880 2.926730 2.525119 21 H 8.472571 9.625222 7.625801 4.999725 5.967509 22 H 6.409303 7.105479 7.339049 4.965774 4.885932 23 H 8.077159 9.016226 8.375683 5.733858 6.203180 24 H 5.763759 6.221972 2.776997 3.247154 2.857888 25 H 4.896499 5.022100 3.504862 4.044206 3.034145 26 C 6.461417 6.666405 3.468999 5.659277 5.101126 27 C 6.249040 6.327161 3.783634 5.302394 4.610231 28 H 2.144789 1.082566 6.375427 7.170623 5.792187 29 H 3.863109 3.383487 4.370448 6.025365 4.695807 30 H 2.157082 3.393367 2.594161 3.546608 2.574559 31 H 7.270729 7.349369 4.490619 6.744105 6.179023 32 H 6.932248 7.320752 3.272362 5.328789 5.056809 33 H 6.169076 6.007346 4.478863 6.043214 5.146848 34 H 5.076647 5.066679 3.621011 6.161779 5.204034 35 H 5.539933 5.930728 2.861909 5.733339 5.122196 36 H 3.388511 2.148149 6.123217 7.364725 5.901743 37 H 1.082489 2.145715 5.032065 5.530954 4.409911 38 H 7.215365 7.298588 4.525906 5.663988 5.163907 39 O 6.469103 7.306272 3.353288 1.657489 2.543368 40 O 5.878477 7.050181 2.879624 1.649240 2.757498 41 C 7.386620 8.315693 3.644343 2.525763 3.643705 42 C 6.836326 7.910105 2.991652 2.517712 3.587026 43 H 8.205395 9.173538 4.672058 3.063861 4.367532 44 H 7.892515 8.717477 3.865990 3.406233 4.278707 45 H 7.706379 8.841972 3.927639 3.410907 4.586639 46 H 6.537625 7.548597 2.320288 3.011044 3.692197 11 12 13 14 15 11 C 0.000000 12 C 2.703784 0.000000 13 C 7.137010 5.449377 0.000000 14 C 8.204675 6.672257 1.397309 0.000000 15 C 7.574221 5.714681 1.396044 2.398980 0.000000 16 C 9.464209 7.866732 2.421648 1.386984 2.772309 17 C 8.924971 7.071819 2.424475 2.777194 1.388326 18 C 9.784433 8.038729 2.796808 2.403736 2.400713 19 H 8.166714 6.829224 2.148744 1.083884 3.382993 20 H 6.998996 5.050083 2.151457 3.386330 1.085659 21 H 10.310009 8.802966 3.401619 2.145796 3.855161 22 H 9.413653 7.505320 3.404001 3.859985 2.147940 23 H 10.828848 9.074993 3.879747 3.384976 3.382978 24 H 3.386538 1.092689 4.863334 5.995423 5.304691 25 H 3.498797 1.089285 5.338170 6.659225 5.337276 26 C 1.532950 2.475423 7.446071 8.502879 7.941126 27 C 2.447059 1.538265 6.938944 8.116657 7.239751 28 H 6.525790 6.502036 7.547622 8.677415 6.940393 29 H 3.103498 3.171599 7.263177 8.576784 7.108746 30 H 4.315129 4.255612 4.437541 5.409658 4.626062 31 H 2.186126 3.445351 8.532648 9.583741 9.013616 32 H 2.161259 2.781474 7.167109 8.100225 7.834645 33 H 2.741818 2.167187 7.578414 8.829580 7.711274 34 H 1.093604 3.187593 7.789603 8.930914 8.066416 35 H 1.090175 3.626374 7.477845 8.424254 8.040133 36 H 5.338304 5.366198 8.159137 9.458378 7.661561 37 H 6.143407 6.081146 5.787035 6.719944 5.427298 38 H 3.422699 2.184475 7.257551 8.389502 7.590758 39 O 5.347132 3.486578 3.025746 3.833662 3.924674 40 O 5.596482 4.763536 2.800369 3.124665 4.043058 41 C 5.660496 4.315694 3.850953 4.251300 5.003765 42 C 5.357706 4.666133 3.923160 4.190396 5.182845 43 H 6.753872 5.299346 3.911834 4.008042 5.118842 44 H 5.390118 4.153716 4.858550 5.329594 5.924095 45 H 6.235576 5.727380 4.512281 4.452217 5.860161 46 H 4.451012 4.216674 4.654149 5.094573 5.798200 16 17 18 19 20 16 C 0.000000 17 C 2.406732 0.000000 18 C 1.389826 1.388148 0.000000 19 H 2.141636 3.860931 3.384245 0.000000 20 H 3.857730 2.139521 3.380320 4.284826 0.000000 21 H 1.082899 3.387355 2.146414 2.467104 4.940496 22 H 3.388389 1.082805 2.146163 4.943682 2.463499 23 H 2.146552 2.145067 1.082955 4.277445 4.273707 24 H 7.234173 6.672065 7.523961 6.072885 4.794619 25 H 7.734643 6.628345 7.720539 6.983738 4.527006 26 C 9.805707 9.323400 10.171452 8.417042 7.376498 27 C 9.344821 8.592996 9.554816 8.189211 6.562960 28 H 9.203542 7.588815 8.708582 9.287611 6.150429 29 H 9.577213 8.287573 9.448359 8.924840 6.210703 30 H 6.352568 5.704795 6.480108 5.663877 4.250022 31 H 10.891141 10.393417 11.255983 9.476483 8.422484 32 H 9.447670 9.222166 9.948424 7.892568 7.402648 33 H 9.997795 9.023662 10.083412 8.994190 6.922327 34 H 10.132103 9.380260 10.332778 8.985200 7.385658 35 H 9.703735 9.375210 10.130329 8.278076 7.569029 36 H 10.206514 8.567071 9.804305 9.992949 6.704748 37 H 7.261124 6.088538 6.976686 7.235264 4.931676 38 H 9.615794 8.925480 9.853511 8.431833 6.954309 39 O 5.122954 5.191930 5.689352 3.766139 3.934928 40 O 4.472814 5.162171 5.333762 2.710954 4.374737 41 C 5.588541 6.182448 6.426852 3.805410 5.192527 42 C 5.559762 6.346083 6.501479 3.592376 5.436965 43 H 5.242453 6.135674 6.186519 3.453844 5.484195 44 H 6.656489 7.142820 7.457488 4.886433 5.989731 45 H 5.743143 6.897817 6.845948 3.632022 6.258127 46 H 6.468574 7.040712 7.324801 4.575751 5.888325 21 22 23 24 25 21 H 0.000000 22 H 4.281785 0.000000 23 H 2.471288 2.471665 0.000000 24 H 8.123292 7.214201 8.578389 0.000000 25 H 8.732553 6.924981 8.710228 1.763118 0.000000 26 C 10.642283 9.838581 11.236172 2.959111 3.407898 27 C 10.254852 9.006874 10.593234 2.190047 2.212521 28 H 10.150997 7.402833 9.343360 7.256692 5.991541 29 H 10.580612 8.422094 10.372963 4.234973 2.911424 30 H 7.201631 6.161039 7.401881 4.526261 4.334559 31 H 11.721693 10.885692 12.319372 3.958662 4.277864 32 H 10.214542 9.838665 11.027568 2.858096 3.840897 33 H 10.952881 9.324953 11.091495 3.052559 2.413619 34 H 11.021781 9.764357 11.348628 4.078849 3.727602 35 H 10.479698 9.931571 11.174952 4.137200 4.476844 36 H 11.226590 8.441713 10.570675 6.337660 4.826648 37 H 8.116692 6.167200 7.661578 6.547186 5.802418 38 H 10.502319 9.352910 10.886743 2.420172 2.738635 39 O 5.889922 5.994056 6.750954 2.512389 3.812090 40 O 5.059478 6.115356 6.372983 4.118406 5.213519 41 C 6.153534 7.090262 7.468008 3.311174 4.895000 42 C 6.055891 7.300897 7.541305 3.882079 5.339206 43 H 5.675577 7.089629 7.168664 4.259162 5.784767 44 H 7.220459 8.002233 8.498821 3.137361 4.867149 45 H 6.052638 7.910543 7.830835 4.927572 6.424625 46 H 7.016100 7.933930 8.380269 3.588449 5.035338 26 27 28 29 30 26 C 0.000000 27 C 1.532256 0.000000 28 H 7.711669 7.344571 0.000000 29 H 3.853007 3.366887 4.274751 0.000000 30 H 5.450481 5.461064 4.289880 4.283607 0.000000 31 H 1.089484 2.187565 8.356856 4.340560 6.400285 32 H 1.093478 2.162697 8.391279 4.766086 5.610921 33 H 2.150346 1.092496 6.959554 2.769679 5.757183 34 H 2.171819 2.782890 6.042203 2.452825 4.617698 35 H 2.219641 3.430384 6.946224 3.970460 4.445672 36 H 6.286546 5.787707 2.472678 2.459891 4.946371 37 H 7.393811 7.223650 2.471639 4.945589 2.486385 38 H 2.187739 1.089549 8.301254 4.335921 6.357793 39 O 5.134022 4.674765 8.269012 6.298022 4.806770 40 O 5.935004 5.989511 7.961717 6.867139 3.831737 41 C 5.357221 5.241455 9.309387 7.207666 5.491689 42 C 5.407957 5.623791 8.893955 7.149532 4.755385 43 H 6.410044 6.232607 10.131870 8.211587 6.318912 44 H 4.827403 4.782785 9.749856 7.189684 6.045402 45 H 6.271823 6.604272 9.804219 8.185837 5.580163 46 H 4.557518 5.001494 8.569927 6.553007 4.463228 31 32 33 34 35 31 H 0.000000 32 H 1.762343 0.000000 33 H 2.463801 3.052937 0.000000 34 H 2.475969 3.065063 2.630238 0.000000 35 H 2.670189 2.484945 3.796657 1.774089 0.000000 36 H 6.732581 7.172871 5.127826 4.599048 5.996277 37 H 8.232900 7.780883 7.206342 6.056820 6.345439 38 H 2.596207 2.484094 1.758602 3.809154 4.314433 39 O 6.157687 4.645881 5.563178 6.193834 5.766161 40 O 6.974126 5.401062 6.836199 6.482608 5.608482 41 C 6.306865 4.612920 6.251674 6.643730 5.861581 42 C 6.369543 4.663328 6.599236 6.368455 5.308147 43 H 7.335458 5.639898 7.236997 7.733136 6.943815 44 H 5.677197 3.982265 5.847190 6.399149 5.606126 45 H 7.171182 5.439961 7.603966 7.271315 6.056292 46 H 5.479088 3.798527 5.969456 5.492993 4.299973 36 37 38 39 40 36 H 0.000000 37 H 4.283009 0.000000 38 H 6.701753 8.169728 0.000000 39 O 8.015945 6.915489 4.737289 0.000000 40 O 8.289226 6.033470 6.385126 2.483656 0.000000 41 C 9.068890 7.789046 5.232164 1.428351 2.373914 42 C 8.896440 7.133928 5.867107 2.386834 1.425486 43 H 9.998368 8.524902 6.128888 2.062814 2.862902 44 H 9.247735 8.404809 4.624120 2.061399 3.290941 45 H 9.910775 7.914910 6.800148 3.294575 2.056369 46 H 8.414874 6.933537 5.340087 2.871624 2.056375 41 42 43 44 45 41 C 0.000000 42 C 1.534906 0.000000 43 H 1.093871 2.180853 0.000000 44 H 1.090700 2.187130 1.775201 0.000000 45 H 2.181125 1.090788 2.387807 2.737302 0.000000 46 H 2.179327 1.089617 3.055124 2.402020 1.785748 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): 0.3046378 0.1540800 0.1152338 Leave Link 202 at Mon Mar 12 20:11:10 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 2269.1357775385 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034405204 Hartrees. Nuclear repulsion after empirical dispersion term = 2269.1323370181 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3782 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 264 GePol: Fraction of low-weight points (<1% of avg) = 6.98% GePol: Cavity surface area = 411.865 Ang**2 GePol: Cavity volume = 522.390 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0088364029 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2269.1235006152 Hartrees. Leave Link 301 at Mon Mar 12 20:11:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51112 LenP2D= 108546. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.29D-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 20:11:14 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 20:11:14 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000058 0.000084 -0.000136 Rot= 1.000000 0.000012 -0.000033 -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= -1555.76199046602 Leave Link 401 at Mon Mar 12 20:11:24 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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42910572. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 8.20D-15 for 3175 2199. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2438. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-10 for 1859 1190. Iteration 2 A*A^-1 deviation from unit magnitude is 1.04D-14 for 139. Iteration 2 A*A^-1 deviation from orthogonality is 1.07D-14 for 2271 608. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 2611. Iteration 2 A^-1*A deviation from orthogonality is 8.62D-16 for 2102 116. E= -1556.37527714151 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37527714151 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-05 BMatP= 9.38D-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= 0.735 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=7.34D-04 OVMax= 1.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 E= -1556.37539526406 Delta-E= -0.000118122550 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37539526406 IErMin= 2 ErrMin= 4.60D-05 ErrMax= 4.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 9.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-01 0.109D+01 Coeff: -0.852D-01 0.109D+01 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=2.00D-04 DE=-1.18D-04 OVMax= 4.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 1.00D+00 1.08D+00 E= -1556.37539986631 Delta-E= -0.000004602248 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37539986631 IErMin= 3 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-01 0.484D+00 0.573D+00 Coeff: -0.571D-01 0.484D+00 0.573D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.59D-04 DE=-4.60D-06 OVMax= 4.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 1.11D+00 8.77D-01 E= -1556.37540131330 Delta-E= -0.000001446994 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37540131330 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02-0.368D-01 0.228D+00 0.813D+00 Coeff: -0.427D-02-0.368D-01 0.228D+00 0.813D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=8.01D-05 DE=-1.45D-06 OVMax= 9.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.93D-07 CP: 1.00D+00 1.11D+00 9.81D-01 8.58D-01 E= -1556.37540149684 Delta-E= -0.000000183535 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37540149684 IErMin= 5 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.451D-01 0.714D-01 0.369D+00 0.604D+00 Coeff: 0.124D-02-0.451D-01 0.714D-01 0.369D+00 0.604D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.28D-05 DE=-1.84D-07 OVMax= 2.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.11D+00 9.96D-01 9.24D-01 8.22D-01 E= -1556.37540151173 Delta-E= -0.000000014897 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37540151173 IErMin= 6 ErrMin= 7.54D-07 ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.145D-01 0.317D-03 0.459D-01 0.250D+00 0.717D+00 Coeff: 0.104D-02-0.145D-01 0.317D-03 0.459D-01 0.250D+00 0.717D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=8.07D-06 DE=-1.49D-08 OVMax= 8.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.52D-08 CP: 1.00D+00 1.11D+00 1.00D+00 9.26D-01 9.11D-01 CP: 9.29D-01 E= -1556.37540151322 Delta-E= -0.000000001483 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37540151322 IErMin= 7 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.178D-02-0.727D-02-0.188D-01 0.505D-01 0.323D+00 Coeff-Com: 0.654D+00 Coeff: 0.345D-03-0.178D-02-0.727D-02-0.188D-01 0.505D-01 0.323D+00 Coeff: 0.654D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.53D-06 DE=-1.48D-09 OVMax= 4.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.11D+00 1.00D+00 9.29D-01 9.23D-01 CP: 1.00D+00 9.39D-01 E= -1556.37540151339 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37540151339 IErMin= 8 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-04 0.179D-02-0.320D-02-0.166D-01-0.195D-01 0.229D-01 Coeff-Com: 0.275D+00 0.740D+00 Coeff: -0.260D-04 0.179D-02-0.320D-02-0.166D-01-0.195D-01 0.229D-01 Coeff: 0.275D+00 0.740D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=7.94D-07 DE=-1.74D-10 OVMax= 1.52D-06 Error on total polarization charges = 0.01643 SCF Done: E(RM062X) = -1556.37540151 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0036 KE= 1.550776775211D+03 PE=-8.197191818720D+03 EE= 2.820916141380D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.54 (included in total energy above) Leave Link 502 at Mon Mar 12 20:29:59 2018, MaxMem= 3087007744 cpu: 13307.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 20:29:59 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 0.44873478D+02 Leave Link 801 at Mon Mar 12 20:29:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 20:29:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 20:30:00 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 20:30:00 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 20:30:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51112 LenP2D= 108546. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 286 Leave Link 701 at Mon Mar 12 20:30:26 2018, MaxMem= 3087007744 cpu: 307.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 20:30:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 20:35:47 2018, MaxMem= 3087007744 cpu: 3851.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.69673001D+00 6.40398497D-01-6.94134138D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001678547 -0.000075792 0.000849347 2 6 0.000336909 -0.000090426 0.000186946 3 6 0.000066077 0.000025450 -0.000125542 4 6 0.000428935 -0.000183500 0.000333221 5 6 -0.000212516 0.000005978 -0.000210480 6 6 0.000147227 -0.000228515 0.000227296 7 6 -0.000156268 -0.000142500 -0.000056558 8 8 0.001213636 -0.000106138 0.001088876 9 14 0.000008104 0.000640386 0.000690967 10 1 -0.000707783 -0.000720755 -0.000104757 11 6 0.001334216 0.000650780 -0.000075576 12 6 -0.000006476 -0.000255046 0.000381853 13 6 -0.000792630 0.000095964 -0.000280707 14 6 -0.000458863 -0.000038301 -0.000379373 15 6 -0.000364209 0.000066176 -0.000151125 16 6 -0.000482771 -0.000055166 -0.000436299 17 6 -0.000384464 0.000061205 -0.000225110 18 6 -0.000415722 0.000006063 -0.000371270 19 1 -0.000029067 -0.000028192 -0.000015269 20 1 -0.000031139 0.000007632 -0.000004542 21 1 -0.000056395 -0.000004155 -0.000022580 22 1 -0.000032665 0.000027349 -0.000013746 23 1 -0.000039176 0.000012703 -0.000021589 24 1 -0.000126979 -0.000111733 0.000024704 25 1 -0.000025685 0.000018845 -0.000008774 26 6 0.000557676 0.000249677 -0.000025486 27 6 -0.000203390 -0.000104142 -0.000142170 28 1 -0.000025702 0.000027131 -0.000011667 29 1 0.000005759 0.000008428 -0.000018856 30 1 0.000010315 -0.000044240 0.000055896 31 1 0.000162702 -0.000020455 -0.000047423 32 1 0.000025622 0.000014815 0.000030621 33 1 0.000174481 0.000209503 -0.000125724 34 1 -0.000486228 -0.000617972 0.000166779 35 1 0.000005917 0.000185472 -0.000772663 36 1 0.000000620 0.000038202 -0.000048688 37 1 0.000007774 -0.000021680 0.000024301 38 1 -0.000030647 -0.000118475 -0.000139475 39 8 -0.000559889 0.000162442 -0.000082508 40 8 -0.000490178 0.000083926 -0.000205709 41 6 -0.000025295 0.000178430 0.000059845 42 6 -0.000086131 0.000218128 -0.000006436 43 1 -0.000063371 -0.000056213 -0.000005308 44 1 0.000073481 -0.000030843 -0.000007820 45 1 0.000025287 0.000021437 0.000002370 46 1 0.000030354 0.000038117 0.000020206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678547 RMS 0.000342328 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 20:35:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.195984 -0.148855 0.552750 2 6 2.033114 1.651253 0.617399 3 6 2.976703 2.486392 0.020916 4 6 0.933601 2.204864 1.265934 5 6 2.824743 3.862856 0.079519 6 6 0.779114 3.584504 1.318014 7 6 1.724618 4.411819 0.728373 8 8 1.123700 -0.847190 1.313458 9 14 -1.367715 -0.961419 -0.224589 10 1 -0.472234 0.200257 -0.359612 11 6 3.878422 -0.623869 1.054387 12 6 2.377550 -0.662223 -1.194249 13 6 -3.034850 -0.283992 -0.685746 14 6 -4.221562 -0.863957 -0.229863 15 6 -3.115160 0.898220 -1.423895 16 6 -5.449879 -0.282368 -0.506838 17 6 -4.341592 1.481486 -1.712192 18 6 -5.509507 0.890987 -1.249332 19 1 -4.178377 -1.768221 0.366162 20 1 -2.205112 1.381116 -1.766356 21 1 -6.361646 -0.736442 -0.139186 22 1 -4.387596 2.399390 -2.284732 23 1 -6.467793 1.348773 -1.461258 24 1 1.639297 -1.453161 -1.347119 25 1 2.148434 0.145930 -1.887744 26 6 4.232673 -1.727572 0.051251 27 6 3.814150 -1.196688 -1.323816 28 1 1.605840 5.486936 0.772672 29 1 3.834943 2.066012 -0.492981 30 1 0.209092 1.544812 1.727569 31 1 5.291546 -1.981702 0.085615 32 1 3.666277 -2.632896 0.286370 33 1 4.486529 -0.383984 -1.608362 34 1 4.564264 0.221532 0.950048 35 1 3.874671 -0.943419 2.096670 36 1 3.561691 4.508107 -0.380877 37 1 -0.078190 4.012761 1.821411 38 1 3.883724 -1.962543 -2.095660 39 8 -0.743816 -2.213599 -1.113444 40 8 -1.593240 -1.792294 1.182102 41 6 -0.831383 -3.425703 -0.362896 42 6 -0.903865 -3.038483 1.120595 43 1 -1.728419 -3.971191 -0.670015 44 1 0.042917 -4.041777 -0.576621 45 1 -1.461543 -3.779297 1.695059 46 1 0.092638 -2.913081 1.543113 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 7.77552 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. Point Number 30 in FORWARD 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 20:35:48 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.203761 -0.149240 0.556574 2 6 0 2.038079 1.650319 0.619890 3 6 0 2.977768 2.487006 0.019310 4 6 0 0.939175 2.201789 1.271241 5 6 0 2.822124 3.863190 0.076303 6 6 0 0.781009 3.581083 1.321606 7 6 0 1.722356 4.410106 0.727565 8 8 0 1.134662 -0.847430 1.322806 9 14 0 -1.371878 -0.960522 -0.222438 10 1 0 -0.479166 0.195564 -0.356543 11 6 0 3.889324 -0.621531 1.050565 12 6 0 2.376197 -0.666290 -1.190057 13 6 0 -3.041114 -0.283558 -0.687889 14 6 0 -4.228673 -0.864501 -0.235162 15 6 0 -3.120831 0.899012 -1.425775 16 6 0 -5.456821 -0.282882 -0.513523 17 6 0 -4.347042 1.482351 -1.715440 18 6 0 -5.515594 0.891435 -1.254660 19 1 0 -4.186903 -1.769910 0.359448 20 1 0 -2.210730 1.382629 -1.766948 21 1 0 -6.369341 -0.737598 -0.148291 22 1 0 -4.392664 2.400847 -2.287196 23 1 0 -6.473699 1.349522 -1.467333 24 1 0 1.637631 -1.459132 -1.335841 25 1 0 2.140882 0.139746 -1.884268 26 6 0 4.242668 -1.723978 0.046957 27 6 0 3.813239 -1.198086 -1.327745 28 1 0 1.600338 5.485076 0.770050 29 1 0 3.835534 2.068244 -0.496779 30 1 0 0.218580 1.539934 1.737118 31 1 0 5.303362 -1.974207 0.074451 32 1 0 3.681200 -2.631130 0.287748 33 1 0 4.482826 -0.384670 -1.621561 34 1 0 4.571828 0.222227 0.952673 35 1 0 3.884292 -0.945417 2.087673 36 1 0 3.555460 4.510101 -0.388055 37 1 0 -0.075764 4.007514 1.827489 38 1 0 3.877709 -1.967179 -2.097984 39 8 0 -0.749228 -2.212140 -1.113275 40 8 0 -1.597672 -1.791823 1.182371 41 6 0 -0.831693 -3.424187 -0.362074 42 6 0 -0.904456 -3.036140 1.121224 43 1 0 -1.726857 -3.973924 -0.668267 44 1 0 0.045395 -4.036973 -0.575546 45 1 0 -1.459164 -3.778120 1.697003 46 1 0 0.092074 -2.906695 1.542954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808279 0.000000 3 C 2.799560 1.394187 0.000000 4 C 2.763561 1.391391 2.409262 0.000000 5 C 4.088108 2.409774 1.386129 2.780940 0.000000 6 C 4.065072 2.408419 2.778260 1.389246 2.407595 7 C 4.587878 2.779874 2.403330 2.405332 1.390233 8 O 1.489145 2.747544 4.026736 3.055914 5.156669 9 Si 3.748364 4.376506 5.555476 4.191927 6.398991 10 H 2.854955 3.066961 4.164417 2.947255 4.953519 11 C 1.818848 2.962076 3.399622 4.089403 4.711776 12 C 1.829698 2.959207 3.430413 4.043377 4.724268 13 C 5.392165 5.590023 6.663565 5.085060 7.221984 14 C 6.520327 6.806439 7.951739 6.195001 8.494811 15 C 5.777527 5.600317 6.465517 5.045272 6.808913 16 C 7.736116 7.822750 8.893733 7.089974 9.277863 17 C 7.123002 6.800863 7.594178 6.114078 7.763741 18 C 7.997001 7.819707 8.735334 7.054165 8.950996 19 H 6.595910 7.107475 8.340836 6.548468 8.996580 20 H 5.218535 4.880679 5.597400 4.452361 5.905961 21 H 8.622128 8.773651 9.889116 8.004341 10.281085 22 H 7.622519 7.097104 7.723384 6.413315 7.731606 23 H 9.035530 8.769113 9.635051 7.948386 9.752623 24 H 2.370138 3.695121 4.382284 4.548303 5.632431 25 H 2.458694 2.926295 3.135861 3.956433 4.262859 26 C 2.626147 4.071160 4.396945 5.274807 5.765002 27 C 2.690939 3.880449 4.011542 5.155009 5.345107 28 H 5.670556 3.862580 3.383688 3.386488 2.145824 29 H 2.947791 2.156956 1.085114 3.395972 2.139452 30 H 2.861458 2.137980 3.385400 1.083675 3.864488 31 H 3.629114 4.908846 5.031288 6.157709 6.342851 32 H 2.900839 4.597931 5.173219 5.642966 6.554305 33 H 3.161302 3.891281 3.633756 5.255049 4.866722 34 H 2.429532 2.927469 2.922570 4.149256 4.133534 35 H 2.408806 3.507241 4.108704 4.386934 5.319447 36 H 4.942557 3.390686 2.143032 3.863485 1.082546 37 H 4.908163 3.388657 3.860765 2.144797 3.388987 38 H 3.626800 4.884400 5.013242 6.112852 6.311496 39 O 3.970403 5.068681 6.103706 5.293335 7.146977 40 O 4.188150 5.038195 6.371479 4.732064 7.262035 41 C 4.558856 5.911890 7.042702 6.120073 8.163848 42 C 4.279490 5.556325 6.840397 5.554942 7.910753 43 H 5.619449 6.889571 8.021838 7.000632 9.092193 44 H 4.588541 6.143707 7.177393 6.567466 8.399268 45 H 5.280755 6.546665 7.858297 6.456982 8.907621 46 H 3.610502 5.040373 6.304025 5.185366 7.445507 6 7 8 9 10 6 C 0.000000 7 C 1.387911 0.000000 8 O 4.442612 5.323662 0.000000 9 Si 5.257867 6.270600 2.946746 0.000000 10 H 3.983210 4.876920 2.551958 1.466783 0.000000 11 C 5.234219 5.487937 2.777284 5.423624 4.661684 12 C 5.185870 5.465764 2.808683 3.882129 3.096875 13 C 5.795010 6.835542 4.668828 1.860450 2.627342 14 C 6.876312 8.010185 5.585062 2.858437 3.898368 15 C 5.474118 6.357760 5.358542 2.822184 2.935386 16 C 7.563627 8.666315 6.865746 4.150986 5.003060 17 C 6.318641 7.167818 6.686396 4.128957 4.296846 18 C 7.315638 8.288437 7.341178 4.654633 5.162990 19 H 7.364715 8.558473 5.486172 2.986313 4.257117 20 H 4.829376 5.554942 5.070640 2.929085 2.529166 21 H 8.481692 9.630241 7.647630 5.002982 5.967271 22 H 6.417421 7.107698 7.357632 4.968619 4.889393 23 H 8.086336 9.019982 8.396346 5.737128 6.204829 24 H 5.761909 6.221959 2.774087 3.247372 2.859698 25 H 4.895884 5.023227 3.503186 4.038780 3.033432 26 C 6.461539 6.666497 3.472151 5.672616 5.113039 27 C 6.249314 6.328341 3.784594 5.306937 4.616300 28 H 2.144924 1.082707 6.373619 7.166926 5.794177 29 H 3.863331 3.383616 4.371127 6.030409 4.705660 30 H 2.157607 3.393881 2.590437 3.552702 2.584105 31 H 7.271061 7.349123 4.495116 6.758293 6.191227 32 H 6.933366 7.321851 3.276856 5.346478 5.070893 33 H 6.171943 6.010695 4.482593 6.047041 5.153475 34 H 5.078222 5.070354 3.618740 6.173121 5.217978 35 H 5.541339 5.933422 2.855712 5.741443 5.129893 36 H 3.388745 2.148227 6.122944 7.364360 5.907151 37 H 1.082507 2.145961 5.028947 5.528425 4.411767 38 H 7.215702 7.300619 4.525478 5.664733 5.166472 39 O 6.467744 7.304215 3.368378 1.657659 2.538231 40 O 5.877553 7.049352 2.894348 1.647887 2.751185 41 C 7.383048 8.311836 3.653088 2.526053 3.636881 42 C 6.831442 7.905801 2.998182 2.516367 3.578908 43 H 8.205311 9.172643 4.682695 3.066817 4.363317 44 H 7.885118 8.709962 3.868259 3.405569 4.270538 45 H 7.701764 8.837925 3.931527 3.410386 4.579040 46 H 6.528008 7.540441 2.318627 3.007883 3.682176 11 12 13 14 15 11 C 0.000000 12 C 2.704061 0.000000 13 C 7.153141 5.453981 0.000000 14 C 8.222774 6.676483 1.397410 0.000000 15 C 7.588582 5.720406 1.396173 2.398927 0.000000 16 C 9.482166 7.871523 2.421992 1.387124 2.772350 17 C 8.939509 7.077756 2.424818 2.777220 1.388447 18 C 9.800797 8.044318 2.797301 2.403925 2.400881 19 H 8.186688 6.833244 2.149184 1.084007 3.383293 20 H 7.011826 5.056755 2.151763 3.386452 1.085619 21 H 10.329130 8.807655 3.402119 2.146185 3.855292 22 H 9.426916 7.511892 3.404482 3.860082 2.148282 23 H 10.845142 9.080806 3.880351 3.385304 3.383254 24 H 3.386241 1.093312 4.867491 5.998217 5.311487 25 H 3.499977 1.089493 5.335127 6.655771 5.335946 26 C 1.532146 2.476413 7.461119 8.519502 7.954252 27 C 2.448380 1.538458 6.944633 8.122645 7.244912 28 H 6.527541 6.502559 7.546244 8.677842 6.938521 29 H 3.103556 3.176158 7.270198 8.584922 7.114854 30 H 4.314817 4.253362 4.453244 5.426717 4.643957 31 H 2.186786 3.446436 8.548083 9.601406 9.026244 32 H 2.159558 2.783440 7.186965 8.121608 7.852750 33 H 2.747472 2.168730 7.582324 8.834170 7.713739 34 H 1.089644 3.193987 7.804111 8.946550 8.080350 35 H 1.086517 3.618809 7.490197 8.439332 8.050962 36 H 5.339920 5.369254 8.159893 9.460574 7.660920 37 H 6.144395 6.079649 5.790831 6.725899 5.433134 38 H 3.424072 2.184304 7.258998 8.390437 7.592527 39 O 5.359889 3.487668 3.025413 3.833243 3.924464 40 O 5.611959 4.763074 2.802902 3.129136 4.045124 41 C 5.669077 4.310697 3.853732 4.255299 5.006162 42 C 5.368022 4.660568 3.926182 4.195977 5.185069 43 H 6.762722 5.296013 3.917456 4.014371 5.124694 44 H 5.393076 4.143883 4.860790 5.333675 5.925522 45 H 6.244058 5.720891 4.516884 4.460114 5.864165 46 H 4.459095 4.207848 4.655575 5.099129 5.798234 16 17 18 19 20 16 C 0.000000 17 C 2.406713 0.000000 18 C 1.389878 1.388170 0.000000 19 H 2.141500 3.861089 3.384306 0.000000 20 H 3.857734 2.139258 3.380213 4.285478 0.000000 21 H 1.082983 3.387304 2.146319 2.467084 4.940593 22 H 3.388326 1.082876 2.146026 4.943913 2.463384 23 H 2.146751 2.145197 1.083069 4.277548 4.273613 24 H 7.238164 6.679276 7.529966 6.074190 4.803264 25 H 7.731924 6.627537 7.719007 6.980108 4.527145 26 C 9.821965 9.336472 10.186181 8.435487 7.388343 27 C 9.350645 8.597978 9.560259 8.196089 6.568195 28 H 9.204368 7.587542 8.708472 9.289541 6.147412 29 H 9.585194 8.293549 9.455309 8.934431 6.216165 30 H 6.371673 5.724367 6.500157 5.679905 4.266705 31 H 10.908154 10.405854 11.270681 9.496741 8.433307 32 H 9.468883 9.240463 9.968376 7.915421 7.419358 33 H 10.001734 9.025583 10.086202 9.000416 6.924462 34 H 10.147841 9.394306 10.347766 9.001995 7.399052 35 H 9.719134 9.386831 10.144116 8.295224 7.578074 36 H 10.208313 8.566140 9.804580 9.997074 6.703087 37 H 7.269361 6.096934 6.985796 7.241218 4.936403 38 H 9.616695 8.927044 9.854796 8.433022 6.957003 39 O 5.122809 5.191929 5.689500 3.765912 3.935180 40 O 4.477275 5.164936 5.337519 2.716947 4.376239 41 C 5.593080 6.185741 6.431192 3.809811 5.194314 42 C 5.565685 6.349396 6.506402 3.599736 5.438144 43 H 5.249797 6.142710 6.194361 3.459148 5.489435 44 H 6.661187 7.145333 7.461568 4.891434 5.990127 45 H 5.751901 6.903416 6.853589 3.641774 6.260761 46 H 6.473309 7.041776 7.327918 4.582861 5.886991 21 22 23 24 25 21 H 0.000000 22 H 4.281589 0.000000 23 H 2.471200 2.471471 0.000000 24 H 8.126653 7.222809 8.584842 0.000000 25 H 8.729676 6.925471 8.709098 1.763645 0.000000 26 C 10.659541 9.850452 11.250778 2.961164 3.408900 27 C 10.260998 9.011642 10.598626 2.191227 2.212756 28 H 10.152871 7.401033 9.343381 7.256596 5.992507 29 H 10.589319 8.427304 10.379731 4.239951 2.918232 30 H 7.220985 6.180602 7.422355 4.522298 4.332460 31 H 11.740136 10.896393 12.333833 3.961288 4.278628 32 H 10.236649 9.855882 11.047528 2.861083 3.842914 33 H 10.957400 9.326119 11.093992 3.054707 2.414276 34 H 11.038232 9.777794 11.363578 4.083354 3.736915 35 H 10.496653 9.942081 11.188959 4.126965 4.471395 36 H 11.229315 8.439690 10.570626 6.340986 4.831117 37 H 8.125817 6.176377 7.671659 6.544203 5.800886 38 H 10.503104 9.354919 10.888061 2.420108 2.738864 39 O 5.889918 5.994361 6.751323 2.512699 3.805067 40 O 5.064669 6.117872 6.376881 4.113303 5.206920 41 C 6.158653 7.093492 7.472759 3.302609 4.884147 42 C 6.062997 7.303818 7.546597 3.871218 5.328538 43 H 5.683031 7.096842 7.177053 4.253189 5.775841 44 H 7.226151 8.004475 8.503422 3.123864 4.852710 45 H 6.062979 7.915737 7.839087 4.915891 6.413696 46 H 7.022477 7.934288 8.383710 3.573744 5.022377 26 27 28 29 30 26 C 0.000000 27 C 1.533224 0.000000 28 H 7.712018 7.345905 0.000000 29 H 3.852578 3.370447 4.275008 0.000000 30 H 5.450051 5.460010 4.290527 4.283896 0.000000 31 H 1.090156 2.188375 8.356862 4.338460 6.400676 32 H 1.093687 2.163531 8.392580 4.766909 5.611433 33 H 2.152991 1.093764 6.962934 2.775051 5.759220 34 H 2.171723 2.791604 6.046543 2.459841 4.615461 35 H 2.213394 3.425489 6.950095 3.970382 4.442669 36 H 6.286909 5.790756 2.472709 2.460269 4.947022 37 H 7.393858 7.223441 2.471980 4.945831 2.486716 38 H 2.189318 1.090380 8.303502 4.341691 6.355869 39 O 5.148152 4.678718 8.265259 6.302524 4.810349 40 O 5.950071 5.994261 7.959305 6.873092 3.834986 41 C 5.367230 5.240557 9.304377 7.208880 5.491100 42 C 5.419290 5.624281 8.888669 7.151237 4.751946 43 H 6.419426 6.231601 10.129741 8.214463 6.322439 44 H 4.832656 4.777209 9.741554 7.186448 6.039892 45 H 6.281166 6.603326 9.799315 8.186970 5.576570 46 H 4.567741 5.000733 8.561195 6.551643 4.452663 31 32 33 34 35 31 H 0.000000 32 H 1.763079 0.000000 33 H 2.465028 3.055265 0.000000 34 H 2.476033 3.062187 2.646303 0.000000 35 H 2.669312 2.474389 3.798828 1.767576 0.000000 36 H 6.731666 7.174238 5.132283 4.606128 6.000004 37 H 8.233415 7.781848 7.208881 6.057541 6.346752 38 H 2.598463 2.484183 1.759966 3.818614 4.308569 39 O 6.172613 4.665524 5.565284 6.205476 5.772363 40 O 6.991782 5.419528 6.842117 6.493989 5.620312 41 C 6.319168 4.627895 6.250526 6.650033 5.863964 42 C 6.384390 4.678350 6.601210 6.374564 5.313874 43 H 7.346732 5.653684 7.235446 7.740063 6.946370 44 H 5.685395 3.992588 5.841597 6.400378 5.602463 45 H 7.184604 5.452058 7.604973 7.275279 6.060475 46 H 5.493956 3.812257 5.971052 5.496070 4.303980 36 37 38 39 40 36 H 0.000000 37 H 4.283342 0.000000 38 H 6.706926 8.169225 0.000000 39 O 8.015286 6.912723 4.736898 0.000000 40 O 8.290673 6.030314 6.385239 2.483247 0.000000 41 C 9.066461 7.784329 5.226349 1.428342 2.374162 42 C 8.894635 7.127314 5.863026 2.386642 1.425697 43 H 9.998004 8.523981 6.122277 2.063413 2.864108 44 H 9.241655 8.396607 4.613946 2.061696 3.290993 45 H 9.909013 7.908660 6.794383 3.294535 2.056552 46 H 8.410274 6.922096 5.335743 2.871542 2.056259 41 42 43 44 45 41 C 0.000000 42 C 1.534942 0.000000 43 H 1.094205 2.181298 0.000000 44 H 1.091036 2.186987 1.775795 0.000000 45 H 2.181464 1.090759 2.388410 2.737733 0.000000 46 H 2.179513 1.089810 3.055649 2.401615 1.785904 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): 0.3046415 0.1536340 0.1150248 Leave Link 202 at Mon Mar 12 20:35:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2267.8246488532 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034366617 Hartrees. Nuclear repulsion after empirical dispersion term = 2267.8212121915 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3774 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 263 GePol: Fraction of low-weight points (<1% of avg) = 6.97% GePol: Cavity surface area = 412.214 Ang**2 GePol: Cavity volume = 522.785 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0088555053 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2267.8123566862 Hartrees. Leave Link 301 at Mon Mar 12 20:35:49 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51083 LenP2D= 108481. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.31D-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 20:35:53 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 20:35:53 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000080 -0.000057 -0.000180 Rot= 1.000000 0.000010 -0.000028 -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= -1555.76251256333 Leave Link 401 at Mon Mar 12 20:36:03 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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3430. Iteration 1 A*A^-1 deviation from orthogonality is 6.19D-15 for 2051 20. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-07 for 3394 1662. Iteration 2 A*A^-1 deviation from unit magnitude is 9.10D-15 for 615. Iteration 2 A*A^-1 deviation from orthogonality is 9.75D-15 for 2256 639. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 636. Iteration 2 A^-1*A deviation from orthogonality is 1.24D-15 for 2021 38. E= -1556.37546109407 DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37546109407 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=1.12D-03 OVMax= 1.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.00D-05 CP: 1.00D+00 E= -1556.37559073154 Delta-E= -0.000129637464 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37559073154 IErMin= 2 ErrMin= 6.16D-05 ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.105D+01 Coeff: -0.466D-01 0.105D+01 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=3.25D-04 DE=-1.30D-04 OVMax= 6.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.48D-06 CP: 1.00D+00 1.07D+00 E= -1556.37559604361 Delta-E= -0.000005312077 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37559604361 IErMin= 3 ErrMin= 4.76D-05 ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 4.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-01 0.486D+00 0.572D+00 Coeff: -0.583D-01 0.486D+00 0.572D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.66D-04 DE=-5.31D-06 OVMax= 2.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.10D+00 7.88D-01 E= -1556.37559874340 Delta-E= -0.000002699785 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37559874340 IErMin= 4 ErrMin= 7.84D-06 ErrMax= 7.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.425D-01 0.194D+00 0.777D+00 Coeff: -0.139D-01 0.425D-01 0.194D+00 0.777D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=1.12D-04 DE=-2.70D-06 OVMax= 9.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.95D-07 CP: 1.00D+00 1.11D+00 8.58D-01 8.11D-01 E= -1556.37559889216 Delta-E= -0.000000148765 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37559889216 IErMin= 5 ErrMin= 4.15D-06 ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-03-0.441D-01 0.272D-01 0.421D+00 0.596D+00 Coeff: 0.410D-03-0.441D-01 0.272D-01 0.421D+00 0.596D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=4.30D-05 DE=-1.49D-07 OVMax= 4.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.11D+00 8.77D-01 9.37D-01 7.58D-01 E= -1556.37559894024 Delta-E= -0.000000048080 Rises=F Damp=F DIIS: error= 8.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37559894024 IErMin= 6 ErrMin= 8.79D-07 ErrMax= 8.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 5.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.195D-01-0.474D-02 0.905D-01 0.207D+00 0.726D+00 Coeff: 0.118D-02-0.195D-01-0.474D-02 0.905D-01 0.207D+00 0.726D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=8.36D-08 MaxDP=8.73D-06 DE=-4.81D-08 OVMax= 8.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.44D-08 CP: 1.00D+00 1.11D+00 8.85D-01 9.47D-01 7.96D-01 CP: 9.07D-01 E= -1556.37559894200 Delta-E= -0.000000001754 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37559894200 IErMin= 7 ErrMin= 3.82D-07 ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.393D-02-0.517D-02-0.764D-02 0.247D-01 0.321D+00 Coeff-Com: 0.671D+00 Coeff: 0.498D-03-0.393D-02-0.517D-02-0.764D-02 0.247D-01 0.321D+00 Coeff: 0.671D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=1.74D-06 DE=-1.75D-09 OVMax= 3.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.11D+00 8.86D-01 9.48D-01 8.06D-01 CP: 9.91D-01 8.71D-01 E= -1556.37559894224 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37559894224 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 3.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-04 0.111D-02-0.161D-02-0.168D-01-0.183D-01 0.387D-01 Coeff-Com: 0.288D+00 0.709D+00 Coeff: 0.527D-04 0.111D-02-0.161D-02-0.168D-01-0.183D-01 0.387D-01 Coeff: 0.288D+00 0.709D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=9.78D-07 DE=-2.40D-10 OVMax= 1.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.70D-09 CP: 1.00D+00 1.11D+00 8.86D-01 9.48D-01 8.13D-01 CP: 1.01D+00 9.32D-01 9.08D-01 E= -1556.37559894255 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37559894255 IErMin= 9 ErrMin= 3.13D-08 ErrMax= 3.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 4.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-04 0.836D-03-0.444D-04-0.517D-02-0.889D-02-0.171D-01 Coeff-Com: 0.296D-01 0.240D+00 0.761D+00 Coeff: -0.328D-04 0.836D-03-0.444D-04-0.517D-02-0.889D-02-0.171D-01 Coeff: 0.296D-01 0.240D+00 0.761D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=2.36D-07 DE=-3.14D-10 OVMax= 3.51D-07 Error on total polarization charges = 0.01642 SCF Done: E(RM062X) = -1556.37559894 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0036 KE= 1.550778193187D+03 PE=-8.194560623388D+03 EE= 2.819594474572D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.56 (included in total energy above) Leave Link 502 at Mon Mar 12 20:56:35 2018, MaxMem= 3087007744 cpu: 14707.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 20:56:36 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 0.44313940D+02 Leave Link 801 at Mon Mar 12 20:56:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 20:56:36 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 20:56:36 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 20:56:36 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 20:56:37 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= 51083 LenP2D= 108481. LDataN: DoStor=T MaxTD1= 7 Len= 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 20:57:02 2018, MaxMem= 3087007744 cpu: 307.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 20:57:03 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 21:02:23 2018, MaxMem= 3087007744 cpu: 3836.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.70017506D+00 6.42679281D-01-6.96857682D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001162687 -0.000335197 0.000782262 2 6 0.000405018 -0.000006933 0.000126709 3 6 0.000036984 0.000069670 -0.000133851 4 6 0.000359439 -0.000272960 0.000442202 5 6 -0.000173044 0.000079877 -0.000312041 6 6 0.000167841 -0.000236390 0.000266453 7 6 -0.000216580 -0.000102498 -0.000057303 8 8 0.001372727 0.000103809 0.000803189 9 14 -0.002434771 -0.000613713 -0.000405940 10 1 0.000856370 0.001073968 0.000004004 11 6 -0.000373699 -0.000566883 -0.001272310 12 6 -0.000153420 -0.000317901 0.000237304 13 6 -0.000049861 -0.000107797 -0.000000256 14 6 -0.000458441 -0.000063529 -0.000327924 15 6 -0.000401000 0.000069960 -0.000077033 16 6 -0.000449452 -0.000047029 -0.000487298 17 6 -0.000394653 0.000037350 -0.000200996 18 6 -0.000413459 -0.000010342 -0.000371092 19 1 0.000015559 0.000052773 -0.000024856 20 1 0.000020135 0.000006502 0.000014021 21 1 0.000020651 -0.000009838 -0.000014744 22 1 0.000015186 -0.000020229 -0.000003362 23 1 0.000029234 -0.000030287 -0.000011693 24 1 0.000204334 0.000134191 0.000017424 25 1 0.000004749 -0.000091927 0.000057611 26 6 0.000761672 0.000084475 -0.000833997 27 6 0.000127295 -0.000074501 -0.000462944 28 1 0.000003054 -0.000068697 0.000001390 29 1 -0.000020224 -0.000006600 0.000005810 30 1 0.000101529 0.000104218 -0.000080276 31 1 -0.000274170 0.000099016 0.000020176 32 1 0.000136690 0.000099248 -0.000110807 33 1 -0.000346400 -0.000366465 0.000210649 34 1 0.001030846 0.001289745 -0.000391432 35 1 0.000140644 -0.000450843 0.001705442 36 1 -0.000073875 -0.000074558 0.000045756 37 1 0.000021694 0.000007720 -0.000005222 38 1 0.000050489 0.000240313 0.000271048 39 8 -0.000427170 0.000076231 0.000032136 40 8 -0.000358375 -0.000084624 0.000414569 41 6 -0.000013648 0.000035856 0.000012101 42 6 0.000080403 0.000123254 0.000128589 43 1 0.000113880 0.000098694 0.000028846 44 1 -0.000122202 0.000060060 0.000017003 45 1 0.000005172 0.000034072 -0.000015455 46 1 -0.000089838 -0.000021258 -0.000043863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434771 RMS 0.000437773 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 21:02:23 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 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 2.203761 -0.149240 0.556574 2 6 2.038079 1.650319 0.619890 3 6 2.977768 2.487006 0.019310 4 6 0.939175 2.201789 1.271241 5 6 2.822124 3.863190 0.076303 6 6 0.781009 3.581083 1.321606 7 6 1.722356 4.410106 0.727565 8 8 1.134662 -0.847430 1.322806 9 14 -1.371878 -0.960522 -0.222438 10 1 -0.479166 0.195564 -0.356543 11 6 3.889324 -0.621531 1.050565 12 6 2.376197 -0.666290 -1.190057 13 6 -3.041114 -0.283558 -0.687889 14 6 -4.228673 -0.864501 -0.235162 15 6 -3.120831 0.899012 -1.425775 16 6 -5.456821 -0.282882 -0.513523 17 6 -4.347042 1.482351 -1.715440 18 6 -5.515594 0.891435 -1.254660 19 1 -4.186903 -1.769910 0.359448 20 1 -2.210730 1.382629 -1.766948 21 1 -6.369341 -0.737598 -0.148291 22 1 -4.392664 2.400847 -2.287196 23 1 -6.473699 1.349522 -1.467333 24 1 1.637631 -1.459132 -1.335841 25 1 2.140882 0.139746 -1.884268 26 6 4.242668 -1.723978 0.046957 27 6 3.813239 -1.198086 -1.327745 28 1 1.600338 5.485076 0.770050 29 1 3.835534 2.068244 -0.496779 30 1 0.218580 1.539934 1.737118 31 1 5.303362 -1.974207 0.074451 32 1 3.681200 -2.631130 0.287748 33 1 4.482826 -0.384670 -1.621561 34 1 4.571828 0.222227 0.952673 35 1 3.884292 -0.945417 2.087673 36 1 3.555460 4.510101 -0.388055 37 1 -0.075764 4.007514 1.827489 38 1 3.877709 -1.967179 -2.097984 39 8 -0.749228 -2.212140 -1.113275 40 8 -1.597672 -1.791823 1.182371 41 6 -0.831693 -3.424187 -0.362074 42 6 -0.904456 -3.036140 1.121224 43 1 -1.726857 -3.973924 -0.668267 44 1 0.045395 -4.036973 -0.575546 45 1 -1.459164 -3.778120 1.697003 46 1 0.092074 -2.906695 1.542954 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26504 NET REACTION COORDINATE UP TO THIS POINT = 8.04056 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. Point Number 31 in FORWARD 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 21:02:23 2018, MaxMem= 3087007744 cpu: 5.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.210155 -0.150719 0.560941 2 6 0 2.042984 1.649257 0.622158 3 6 0 2.978433 2.487614 0.017310 4 6 0 0.945012 2.199085 1.276501 5 6 0 2.819256 3.863494 0.072657 6 6 0 0.783330 3.577952 1.325418 7 6 0 1.720275 4.408543 0.726737 8 8 0 1.145371 -0.848116 1.332330 9 14 0 -1.379259 -0.959822 -0.222794 10 1 0 -0.479751 0.201932 -0.343156 11 6 0 3.899304 -0.618837 1.045933 12 6 0 2.375212 -0.670390 -1.185473 13 6 0 -3.045994 -0.283031 -0.689771 14 6 0 -4.234166 -0.864970 -0.239687 15 6 0 -3.125320 0.900307 -1.426633 16 6 0 -5.462149 -0.283849 -0.519803 17 6 0 -4.351382 1.482944 -1.718123 18 6 0 -5.520390 0.890943 -1.260052 19 1 0 -4.193266 -1.771100 0.353691 20 1 0 -2.215024 1.385093 -1.765589 21 1 0 -6.375077 -0.740097 -0.157618 22 1 0 -4.396408 2.401499 -2.289729 23 1 0 -6.478330 1.347847 -1.475126 24 1 0 1.639027 -1.466221 -1.324676 25 1 0 2.132886 0.132520 -1.880810 26 6 0 4.250641 -1.722050 0.041800 27 6 0 3.812537 -1.198317 -1.329979 28 1 0 1.595322 5.483124 0.767717 29 1 0 3.835293 2.070532 -0.501590 30 1 0 0.227982 1.536104 1.745657 31 1 0 5.312330 -1.966058 0.064651 32 1 0 3.696227 -2.631852 0.285658 33 1 0 4.477076 -0.383578 -1.625765 34 1 0 4.580206 0.231501 0.929624 35 1 0 3.912814 -0.935849 2.091392 36 1 0 3.548954 4.511470 -0.395623 37 1 0 -0.072546 4.002789 1.834125 38 1 0 3.876825 -1.966566 -2.099414 39 8 0 -0.753378 -2.210115 -1.113248 40 8 0 -1.601487 -1.791350 1.183621 41 6 0 -0.832330 -3.421940 -0.361134 42 6 0 -0.904660 -3.033739 1.122081 43 1 0 -1.726266 -3.973135 -0.666284 44 1 0 0.045385 -4.032685 -0.575418 45 1 0 -1.456717 -3.777065 1.698543 46 1 0 0.091697 -2.901180 1.542638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808759 0.000000 3 C 2.801176 1.394183 0.000000 4 C 2.763005 1.391409 2.409068 0.000000 5 C 4.089417 2.409853 1.386163 2.780699 0.000000 6 C 4.064880 2.408561 2.778212 1.389175 2.407476 7 C 4.588501 2.780060 2.403376 2.405197 1.390201 8 O 1.488345 2.747167 4.026970 3.054292 5.156349 9 Si 3.762019 4.385543 5.561649 4.198668 6.401499 10 H 2.859607 3.064437 4.160927 2.939704 4.946047 11 C 1.818674 2.961378 3.399428 4.089217 4.712224 12 C 1.829552 2.959505 3.432717 4.042360 4.726116 13 C 5.404525 5.599338 6.668594 5.094630 7.223304 14 C 6.533026 6.816650 7.957854 6.205734 8.497452 15 C 5.789854 5.609799 6.469955 5.055824 6.809283 16 C 7.749193 7.833773 8.900164 7.102350 9.280794 17 C 7.135598 6.811204 7.599163 6.126371 7.764790 18 C 8.010144 7.830860 8.741338 7.067302 8.953316 19 H 6.608509 7.117705 8.347638 6.558647 9.000172 20 H 5.230074 4.888942 5.600560 4.461246 5.904710 21 H 8.635387 8.785261 9.896305 8.017430 10.285029 22 H 7.634580 7.107089 7.727750 6.425708 7.732018 23 H 9.048815 8.780788 9.641410 7.962541 9.755471 24 H 2.369026 3.695883 4.384945 4.547774 5.634833 25 H 2.459338 2.928041 3.140744 3.956052 4.267001 26 C 2.627198 4.071398 4.397770 5.275128 5.766118 27 C 2.690849 3.879540 4.012107 5.153521 5.345645 28 H 5.671064 3.862658 3.383665 3.386248 2.145769 29 H 2.950254 2.157001 1.085091 3.395859 2.139346 30 H 2.859709 2.137589 3.384898 1.083413 3.863984 31 H 3.628394 4.906112 5.028370 6.155523 6.340280 32 H 2.905204 4.601558 5.176501 5.647026 6.557740 33 H 3.158296 3.887207 3.631716 5.250597 4.865246 34 H 2.428819 2.922681 2.913424 4.148054 4.126343 35 H 2.420280 3.512505 4.110351 4.393144 5.320230 36 H 4.944027 3.390588 2.142896 3.863112 1.082414 37 H 4.907479 3.388723 3.860705 2.144695 3.388907 38 H 3.626648 4.883043 5.012718 6.111054 6.310780 39 O 3.978259 5.072083 6.105180 5.294948 7.145545 40 O 4.196191 5.043331 6.375381 4.734645 7.263227 41 C 4.561560 5.911965 7.041872 6.118555 8.160870 42 C 4.281210 5.555986 6.839902 5.552259 7.908265 43 H 5.622487 6.890473 8.021394 7.000460 9.089585 44 H 4.587723 6.140770 7.174147 6.563070 8.394284 45 H 5.281143 6.546104 7.857690 6.454517 8.905368 46 H 3.607856 5.035998 6.300711 5.177999 7.440512 6 7 8 9 10 6 C 0.000000 7 C 1.387864 0.000000 8 O 4.440856 5.322567 0.000000 9 Si 5.259766 6.271209 2.967262 0.000000 10 H 3.972030 4.866247 2.559468 1.474203 0.000000 11 C 5.234544 5.488589 2.778262 5.439593 4.666836 12 C 5.185275 5.466356 2.807744 3.886718 3.101816 13 C 5.799301 6.836276 4.687830 1.858525 2.634565 14 C 6.882178 8.012445 5.604546 2.856532 3.904435 15 C 5.479153 6.358027 5.376584 2.820999 2.942904 16 C 7.571285 8.669464 6.885355 4.149114 5.009139 17 C 6.325936 7.169483 6.704730 4.127545 4.303609 18 C 7.324039 8.291445 7.360512 4.652977 5.169475 19 H 7.370422 8.561373 5.505513 2.984818 4.262469 20 H 4.832503 5.553333 5.086902 2.928710 2.536604 21 H 8.490449 9.634588 7.667382 5.001072 5.972998 22 H 6.425186 7.109226 7.375000 4.967281 4.895655 23 H 8.096179 9.024033 8.415751 5.735346 6.211073 24 H 5.761849 6.223162 2.772261 3.252789 2.869728 25 H 4.896141 5.025328 3.501585 4.034525 3.032338 26 C 6.462194 6.667538 3.474468 5.687423 5.121183 27 C 6.248198 6.328074 3.784746 5.313896 4.621499 28 H 2.144771 1.082598 6.372272 7.165249 5.781951 29 H 3.863257 3.383546 4.372351 6.037576 4.704931 30 H 2.157349 3.393529 2.587846 3.561975 2.577603 31 H 7.268935 7.346887 4.496704 6.772924 6.197958 32 H 6.937415 7.325714 3.283916 5.367939 5.085718 33 H 6.168221 6.008214 4.479551 6.049549 5.153449 34 H 5.076580 5.066365 3.622961 6.185673 5.217664 35 H 5.545700 5.935658 2.870995 5.775991 5.149388 36 H 3.388527 2.148105 6.122761 7.365609 5.899605 37 H 1.082494 2.145962 5.026570 5.528645 4.399191 38 H 7.213936 7.299305 4.526438 5.671125 5.173643 39 O 6.466087 7.301447 3.382475 1.657670 2.546740 40 O 5.876807 7.048512 2.908097 1.648887 2.750002 41 C 7.379248 8.307570 3.661105 2.525925 3.641028 42 C 6.826794 7.901527 3.003960 2.516956 3.577294 43 H 8.202674 9.169061 4.691108 3.065478 4.369141 44 H 7.879057 8.703746 3.871814 3.405355 4.273371 45 H 7.697617 8.834130 3.934934 3.410923 4.577708 46 H 6.519562 7.533260 2.317224 3.008211 3.675878 11 12 13 14 15 11 C 0.000000 12 C 2.702718 0.000000 13 C 7.166770 5.457586 0.000000 14 C 8.238127 6.679539 1.397491 0.000000 15 C 7.600443 5.725479 1.396262 2.398870 0.000000 16 C 9.497397 7.875072 2.422126 1.387123 2.772243 17 C 8.951610 7.082912 2.424916 2.777087 1.388402 18 C 9.814664 8.048842 2.797511 2.403902 2.400873 19 H 8.203451 6.835605 2.149278 1.083901 3.383264 20 H 7.021781 5.062787 2.151867 3.386457 1.085610 21 H 10.345344 8.810726 3.402189 2.146120 3.855157 22 H 9.437580 7.517362 3.404437 3.859898 2.148064 23 H 10.859046 9.085284 3.880396 3.385135 3.383093 24 H 3.383298 1.093020 4.873650 6.002757 5.320701 25 H 3.500085 1.089441 5.330296 6.650385 5.333339 26 C 1.532579 2.475767 7.473075 8.532630 7.964789 27 C 2.447097 1.538015 6.948889 8.127071 7.248960 28 H 6.528374 6.502993 7.544179 8.677332 6.935550 29 H 3.103487 3.179966 7.275079 8.590804 7.118656 30 H 4.314161 4.250968 4.467603 5.442197 4.659646 31 H 2.185076 3.445029 8.559398 9.614603 9.035149 32 H 2.161362 2.785074 7.205967 8.141805 7.870298 33 H 2.743563 2.166552 7.581739 8.833950 7.712615 34 H 1.095551 3.185756 7.813201 8.958945 8.085443 35 H 1.092549 3.629398 7.522370 8.474210 8.079808 36 H 5.340495 5.371518 8.158866 9.460834 7.658291 37 H 6.144613 6.078494 5.794799 6.731630 5.438508 38 H 3.422001 2.184079 7.262699 8.394061 7.596159 39 O 5.370445 3.487699 3.024744 3.832546 3.924162 40 O 5.626051 4.762698 2.805570 3.132888 4.047284 41 C 5.676758 4.305681 3.855004 4.257386 5.007486 42 C 5.377325 4.654867 3.928678 4.200426 5.186906 43 H 6.769789 5.291484 3.919069 4.016496 5.126980 44 H 5.397761 4.135854 4.861029 5.334950 5.925567 45 H 6.251980 5.714250 4.520853 4.466683 5.867603 46 H 4.466953 4.199220 4.656550 5.102541 5.798023 16 17 18 19 20 16 C 0.000000 17 C 2.406518 0.000000 18 C 1.389782 1.388118 0.000000 19 H 2.141255 3.860857 3.384065 0.000000 20 H 3.857612 2.139125 3.380117 4.285597 0.000000 21 H 1.082948 3.387097 2.146192 2.466719 4.940449 22 H 3.388146 1.082823 2.146008 4.943634 2.462974 23 H 2.146554 2.145042 1.082898 4.277138 4.273352 24 H 7.243792 6.688601 7.537748 6.076636 4.814365 25 H 7.727241 6.625394 7.715774 6.974020 4.526205 26 C 9.834740 9.346878 10.197823 8.449808 7.397690 27 C 9.354808 8.601709 9.564173 8.200958 6.572309 28 H 9.204541 7.585785 8.708233 9.289937 6.142494 29 H 9.590926 8.297401 9.460205 8.941331 6.218830 30 H 6.389220 5.742053 6.518765 5.694085 4.280179 31 H 10.920660 10.414472 11.281183 9.511987 8.440441 32 H 9.488822 9.258007 9.987258 7.936600 7.435479 33 H 10.001064 9.024085 10.085012 9.001016 6.923290 34 H 10.159495 9.399465 10.356234 9.017534 7.400683 35 H 9.753634 9.415939 10.176182 8.332213 7.603517 36 H 10.208353 8.563661 9.803492 9.998706 6.698842 37 H 7.277641 6.105450 6.995464 7.246365 4.939684 38 H 9.619935 8.930168 9.857866 8.436960 6.961012 39 O 5.122032 5.191358 5.688806 3.765299 3.935414 40 O 4.480952 5.167499 5.340789 2.721491 4.377677 41 C 5.595357 6.187329 6.433266 3.812105 5.195373 42 C 5.570313 6.351935 6.510195 3.605497 5.438912 43 H 5.252534 6.145437 6.197353 3.460549 5.491627 44 H 6.662567 7.145593 7.462485 4.893279 5.989848 45 H 5.759089 6.907995 6.859812 3.649825 6.262836 46 H 6.476828 7.042305 7.330129 4.588201 5.885360 21 22 23 24 25 21 H 0.000000 22 H 4.281431 0.000000 23 H 2.471031 2.471470 0.000000 24 H 8.131122 7.233053 8.592619 0.000000 25 H 8.724464 6.924389 8.706012 1.763280 0.000000 26 C 10.672857 9.859571 11.262156 2.958587 3.408922 27 C 10.265080 9.014797 10.602167 2.189965 2.212638 28 H 10.154407 7.399001 9.344235 7.257646 5.994383 29 H 10.595735 8.430176 10.384645 4.243781 2.925120 30 H 7.239056 6.198244 7.442009 4.520171 4.330123 31 H 11.753631 10.903130 12.343927 3.958942 4.277582 32 H 10.257017 9.872081 11.066163 2.860759 3.844395 33 H 10.956814 9.323959 11.092404 3.052424 2.413841 34 H 11.051892 9.780221 11.371907 4.076109 3.727964 35 H 10.532666 9.968715 11.221015 4.137744 4.481958 36 H 11.230404 8.436136 10.569781 6.343797 4.835931 37 H 8.135348 6.185958 7.683354 6.543514 5.800315 38 H 10.506012 9.357489 10.890560 2.420393 2.737750 39 O 5.888776 5.993560 6.750195 2.514295 3.795736 40 O 5.068650 6.120109 6.380211 4.110741 5.199765 41 C 6.160824 7.094687 7.474568 3.295581 4.871972 42 C 6.068268 7.305790 7.550468 3.861875 5.316882 43 H 5.685308 7.099380 7.179776 4.247740 5.764072 44 H 7.227588 8.004194 8.504026 3.112526 4.838455 45 H 6.071143 7.919770 7.845603 4.905454 6.401708 46 H 7.027113 7.934011 8.386083 3.560173 5.008970 26 27 28 29 30 26 C 0.000000 27 C 1.532322 0.000000 28 H 7.713119 7.345612 0.000000 29 H 3.853760 3.372257 4.274856 0.000000 30 H 5.449814 5.457621 4.290100 4.283506 0.000000 31 H 1.089607 2.187190 8.354685 4.335473 6.398555 32 H 1.092969 2.163061 8.396369 4.769855 5.615351 33 H 2.150245 1.092200 6.960707 2.774583 5.753821 34 H 2.170992 2.781996 6.042788 2.446489 4.616249 35 H 2.221051 3.432889 6.951698 3.970881 4.450626 36 H 6.288122 5.791732 2.472680 2.459959 4.946387 37 H 7.394333 7.221975 2.471923 4.945744 2.486500 38 H 2.187310 1.089206 8.302023 4.341996 6.353528 39 O 5.158735 4.681697 8.260772 6.305074 4.813581 40 O 5.962882 5.998460 7.956792 6.878419 3.838592 41 C 5.374810 5.240033 9.298815 7.209277 5.490449 42 C 5.428137 5.624351 8.883267 7.152415 4.749230 43 H 6.425900 6.230445 10.124729 8.214863 6.323627 44 H 4.837786 4.774352 9.734318 7.184575 6.035904 45 H 6.288228 6.602039 9.794513 8.187817 5.574064 46 H 4.575989 4.999632 8.553241 6.550671 4.444015 31 32 33 34 35 31 H 0.000000 32 H 1.761793 0.000000 33 H 2.461584 3.052539 0.000000 34 H 2.472539 3.065110 2.630393 0.000000 35 H 2.669767 2.486767 3.800086 1.777027 0.000000 36 H 6.729020 7.177247 5.131876 4.597597 5.999244 37 H 8.231346 7.785875 7.204867 6.057131 6.351333 38 H 2.596893 2.482698 1.757981 3.808059 4.315847 39 O 6.183835 4.683351 5.563861 6.211436 5.802311 40 O 7.005960 5.438617 6.842762 6.509207 5.653622 41 C 6.329117 4.642242 6.246657 6.656519 5.891683 42 C 6.396019 4.693536 6.598264 6.386125 5.343104 43 H 7.355573 5.666451 7.230973 7.745804 6.973457 44 H 5.693974 4.004052 5.836017 6.404142 5.626658 45 H 7.195091 5.464484 7.601096 7.287268 6.087585 46 H 5.505806 3.826901 5.967297 5.507830 4.331811 36 37 38 39 40 36 H 0.000000 37 H 4.283199 0.000000 38 H 6.706367 8.167219 0.000000 39 O 8.012787 6.910189 4.740318 0.000000 40 O 8.291357 6.027675 6.389125 2.484001 0.000000 41 C 9.062882 7.779655 5.226459 1.428436 2.374172 42 C 8.892035 7.121246 5.863403 2.387036 1.425792 43 H 9.994485 8.520692 6.121667 2.062651 2.863198 44 H 9.236336 8.389794 4.612087 2.061321 3.290894 45 H 9.906669 7.903191 6.793309 3.294873 2.056493 46 H 8.405763 6.912070 5.335283 2.871490 2.056086 41 42 43 44 45 41 C 0.000000 42 C 1.534881 0.000000 43 H 1.093642 2.180769 0.000000 44 H 1.090555 2.186775 1.774979 0.000000 45 H 2.181340 1.090691 2.388202 2.737252 0.000000 46 H 2.179305 1.089573 3.055064 2.401794 1.785796 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): 0.3046824 0.1532383 0.1148461 Leave Link 202 at Mon Mar 12 21:02:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2266.6603077404 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034325994 Hartrees. Nuclear repulsion after empirical dispersion term = 2266.6568751409 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3771 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.84D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 256 GePol: Fraction of low-weight points (<1% of avg) = 6.79% GePol: Cavity surface area = 412.500 Ang**2 GePol: Cavity volume = 523.167 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0088672664 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2266.6480078746 Hartrees. Leave Link 301 at Mon Mar 12 21:02:24 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= 51062 LenP2D= 108428. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.32D-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 21:02:28 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 21:02:28 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000100 0.000121 -0.000167 Rot= 1.000000 0.000015 -0.000038 -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= -1555.76243238300 Leave Link 401 at Mon Mar 12 21:02:38 2018, MaxMem= 3087007744 cpu: 114.4 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 9.54D-15 for 3074 2477. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-10 for 1680 1656. Iteration 2 A*A^-1 deviation from unit magnitude is 1.05D-14 for 125. Iteration 2 A*A^-1 deviation from orthogonality is 1.27D-14 for 1897 174. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 1810. Iteration 2 A^-1*A deviation from orthogonality is 8.20D-16 for 1820 332. E= -1556.37560131647 DIIS: error= 3.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37560131647 IErMin= 1 ErrMin= 3.62D-04 ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 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= 0.735 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=1.05D-03 OVMax= 2.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -1556.37577204560 Delta-E= -0.000170729126 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37577204560 IErMin= 2 ErrMin= 8.04D-05 ErrMax= 8.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 1.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-01 0.105D+01 Coeff: -0.540D-01 0.105D+01 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=4.09D-04 DE=-1.71D-04 OVMax= 8.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 1.00D+00 1.07D+00 E= -1556.37577917976 Delta-E= -0.000007134167 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37577917976 IErMin= 3 ErrMin= 5.37D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 5.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-01 0.465D+00 0.592D+00 Coeff: -0.574D-01 0.465D+00 0.592D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.21D-04 DE=-7.13D-06 OVMax= 3.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.10D+00 8.37D-01 E= -1556.37578237490 Delta-E= -0.000003195132 Rises=F Damp=F DIIS: error= 9.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37578237490 IErMin= 4 ErrMin= 9.55D-06 ErrMax= 9.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-02-0.977D-02 0.142D+00 0.876D+00 Coeff: -0.747D-02-0.977D-02 0.142D+00 0.876D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=6.65D-07 MaxDP=3.26D-05 DE=-3.20D-06 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.95D-07 CP: 1.00D+00 1.10D+00 9.18D-01 1.01D+00 E= -1556.37578252897 Delta-E= -0.000000154079 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37578252897 IErMin= 5 ErrMin= 7.53D-06 ErrMax= 7.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-03-0.424D-01 0.277D-01 0.457D+00 0.557D+00 Coeff: 0.547D-03-0.424D-01 0.277D-01 0.457D+00 0.557D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=3.26D-05 DE=-1.54D-07 OVMax= 5.68D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.10D+00 9.30D-01 1.08D+00 7.52D-01 E= -1556.37578257059 Delta-E= -0.000000041619 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37578257059 IErMin= 6 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 4.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.152D-01-0.768D-02 0.587D-01 0.199D+00 0.763D+00 Coeff: 0.115D-02-0.152D-01-0.768D-02 0.587D-01 0.199D+00 0.763D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=6.21D-06 DE=-4.16D-08 OVMax= 1.02D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 1.10D+00 9.35D-01 1.09D+00 8.42D-01 CP: 9.01D-01 E= -1556.37578257267 Delta-E= -0.000000002078 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37578257267 IErMin= 7 ErrMin= 4.42D-07 ErrMax= 4.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.312D-02-0.536D-02-0.103D-01 0.407D-01 0.318D+00 Coeff-Com: 0.660D+00 Coeff: 0.438D-03-0.312D-02-0.536D-02-0.103D-01 0.407D-01 0.318D+00 Coeff: 0.660D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=4.31D-06 DE=-2.08D-09 OVMax= 3.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.10D+00 9.35D-01 1.10D+00 8.47D-01 CP: 9.88D-01 8.90D-01 E= -1556.37578257300 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37578257300 IErMin= 8 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-05 0.129D-02-0.137D-02-0.161D-01-0.158D-01 0.186D-01 Coeff-Com: 0.317D+00 0.697D+00 Coeff: 0.943D-05 0.129D-02-0.137D-02-0.161D-01-0.158D-01 0.186D-01 Coeff: 0.317D+00 0.697D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=6.36D-07 DE=-3.26D-10 OVMax= 2.07D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.01D-09 CP: 1.00D+00 1.10D+00 9.35D-01 1.10D+00 8.55D-01 CP: 9.93D-01 9.80D-01 8.64D-01 E= -1556.37578257287 Delta-E= 0.000000000131 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37578257300 IErMin= 9 ErrMin= 6.10D-08 ErrMax= 6.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 4.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-04 0.827D-03-0.134D-03-0.580D-02-0.997D-02-0.198D-01 Coeff-Com: 0.713D-01 0.288D+00 0.676D+00 Coeff: -0.341D-04 0.827D-03-0.134D-03-0.580D-02-0.997D-02-0.198D-01 Coeff: 0.713D-01 0.288D+00 0.676D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=3.77D-07 DE= 1.31D-10 OVMax= 5.47D-07 Error on total polarization charges = 0.01641 SCF Done: E(RM062X) = -1556.37578257 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0036 KE= 1.550765621727D+03 PE=-8.192218477348D+03 EE= 2.818429065173D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.56 (included in total energy above) Leave Link 502 at Mon Mar 12 21:23:07 2018, MaxMem= 3087007744 cpu: 14682.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 21:23:08 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 0.43704778D+02 Leave Link 801 at Mon Mar 12 21:23:08 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 21:23:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 21:23:08 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 21:23:08 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 21:23:09 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= 51062 LenP2D= 108428. LDataN: DoStor=T MaxTD1= 7 Len= 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 21:23:34 2018, MaxMem= 3087007744 cpu: 307.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 21:23:34 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 21:28:53 2018, MaxMem= 3087007744 cpu: 3820.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.66961987D+00 6.36931681D-01-7.20023188D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001579604 -0.000051381 0.000776574 2 6 0.000377148 -0.000089346 0.000148463 3 6 0.000019292 0.000029968 -0.000200309 4 6 0.000452872 -0.000224065 0.000410136 5 6 -0.000241124 0.000013078 -0.000307809 6 6 0.000177496 -0.000225973 0.000312144 7 6 -0.000194833 -0.000137457 -0.000064510 8 8 0.000730094 -0.000233057 0.001157635 9 14 -0.000068754 0.000986569 0.000505260 10 1 -0.000843634 -0.001091760 -0.000085684 11 6 0.002402996 0.001277602 0.001178475 12 6 -0.000228206 -0.000354553 0.000247267 13 6 -0.000609873 0.000149459 -0.000208247 14 6 -0.000412062 -0.000077018 -0.000368068 15 6 -0.000321243 0.000072475 -0.000064907 16 6 -0.000431727 -0.000112286 -0.000506303 17 6 -0.000343837 0.000033601 -0.000203792 18 6 -0.000329093 -0.000077074 -0.000425822 19 1 0.000030754 -0.000007300 0.000021047 20 1 0.000018969 -0.000011319 0.000005005 21 1 0.000019027 0.000000766 0.000037229 22 1 0.000008790 0.000016949 0.000002499 23 1 -0.000068054 0.000040471 0.000003174 24 1 0.000008534 0.000034604 -0.000019859 25 1 0.000033001 -0.000050425 0.000062168 26 6 0.000780434 0.000348302 -0.000172227 27 6 -0.000252635 -0.000066331 0.000034050 28 1 0.000011066 0.000010688 0.000009100 29 1 -0.000014057 -0.000010254 0.000006153 30 1 -0.000026418 0.000000517 -0.000007460 31 1 0.000084822 -0.000063646 -0.000062673 32 1 -0.000212120 -0.000185867 0.000086364 33 1 0.000300634 0.000360710 -0.000152020 34 1 -0.001239647 -0.001484682 0.000440484 35 1 -0.000235400 0.000703808 -0.002269511 36 1 -0.000001193 -0.000015329 0.000023650 37 1 0.000001402 0.000018135 -0.000025557 38 1 -0.000034302 -0.000270802 -0.000314973 39 8 -0.000489818 0.000386411 0.000057308 40 8 -0.000370684 0.000172344 -0.000165831 41 6 -0.000031584 0.000240971 0.000152484 42 6 -0.000045471 0.000171567 0.000017350 43 1 -0.000165123 -0.000107544 -0.000052020 44 1 0.000134118 -0.000099321 -0.000022736 45 1 -0.000003195 -0.000021610 -0.000006364 46 1 0.000043036 -0.000000595 0.000012662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402996 RMS 0.000479986 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 21:28:53 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 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 2.210155 -0.150719 0.560941 2 6 2.042984 1.649257 0.622158 3 6 2.978433 2.487614 0.017310 4 6 0.945012 2.199085 1.276501 5 6 2.819256 3.863494 0.072657 6 6 0.783330 3.577952 1.325418 7 6 1.720275 4.408543 0.726737 8 8 1.145371 -0.848116 1.332330 9 14 -1.379259 -0.959822 -0.222794 10 1 -0.479751 0.201932 -0.343156 11 6 3.899304 -0.618837 1.045933 12 6 2.375212 -0.670390 -1.185473 13 6 -3.045994 -0.283031 -0.689771 14 6 -4.234166 -0.864970 -0.239687 15 6 -3.125320 0.900307 -1.426633 16 6 -5.462149 -0.283849 -0.519803 17 6 -4.351382 1.482944 -1.718123 18 6 -5.520390 0.890943 -1.260052 19 1 -4.193266 -1.771100 0.353691 20 1 -2.215024 1.385093 -1.765589 21 1 -6.375077 -0.740097 -0.157618 22 1 -4.396408 2.401499 -2.289729 23 1 -6.478330 1.347847 -1.475126 24 1 1.639027 -1.466221 -1.324676 25 1 2.132886 0.132520 -1.880810 26 6 4.250641 -1.722050 0.041800 27 6 3.812537 -1.198317 -1.329979 28 1 1.595322 5.483124 0.767717 29 1 3.835293 2.070532 -0.501590 30 1 0.227982 1.536104 1.745657 31 1 5.312330 -1.966058 0.064651 32 1 3.696227 -2.631852 0.285658 33 1 4.477076 -0.383578 -1.625765 34 1 4.580206 0.231501 0.929624 35 1 3.912814 -0.935849 2.091392 36 1 3.548954 4.511470 -0.395623 37 1 -0.072546 4.002789 1.834125 38 1 3.876825 -1.966566 -2.099414 39 8 -0.753378 -2.210115 -1.113248 40 8 -1.601487 -1.791350 1.183621 41 6 -0.832330 -3.421940 -0.361134 42 6 -0.904660 -3.033739 1.122081 43 1 -1.726266 -3.973135 -0.666284 44 1 0.045385 -4.032685 -0.575418 45 1 -1.456717 -3.777065 1.698543 46 1 0.091697 -2.901180 1.542638 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26153 NET REACTION COORDINATE UP TO THIS POINT = 8.30208 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. Point Number 32 in FORWARD 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 Mon Mar 12 21:28:54 2018, MaxMem= 3087007744 cpu: 7.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.217398 -0.151459 0.564644 2 6 0 2.047413 1.648104 0.624176 3 6 0 2.978908 2.487811 0.015081 4 6 0 0.950427 2.196050 1.281794 5 6 0 2.816556 3.863358 0.069194 6 6 0 0.785573 3.574609 1.329462 7 6 0 1.718453 4.406620 0.726309 8 8 0 1.156303 -0.848680 1.342755 9 14 0 -1.385152 -0.958916 -0.221535 10 1 0 -0.485210 0.195424 -0.340900 11 6 0 3.911703 -0.614507 1.041692 12 6 0 2.373980 -0.674424 -1.181876 13 6 0 -3.051604 -0.282040 -0.691244 14 6 0 -4.240236 -0.865493 -0.244463 15 6 0 -3.130090 0.901580 -1.427720 16 6 0 -5.468040 -0.285107 -0.526757 17 6 0 -4.355994 1.483569 -1.721255 18 6 0 -5.525562 0.890384 -1.266050 19 1 0 -4.199714 -1.771864 0.348560 20 1 0 -2.219364 1.387168 -1.764494 21 1 0 -6.381172 -0.742159 -0.166145 22 1 0 -4.400309 2.402740 -2.292011 23 1 0 -6.483455 1.347206 -1.482206 24 1 0 1.639009 -1.471806 -1.316593 25 1 0 2.126650 0.127034 -1.876909 26 6 0 4.259151 -1.719040 0.037196 27 6 0 3.812168 -1.198832 -1.333429 28 1 0 1.591327 5.480956 0.766470 29 1 0 3.835030 2.071917 -0.505970 30 1 0 0.236308 1.531894 1.753703 31 1 0 5.321218 -1.963186 0.053581 32 1 0 3.705444 -2.628683 0.286463 33 1 0 4.473386 -0.382185 -1.634652 34 1 0 4.588593 0.233465 0.929976 35 1 0 3.921421 -0.932797 2.080853 36 1 0 3.543419 4.512426 -0.401860 37 1 0 -0.069723 3.998297 1.840063 38 1 0 3.873679 -1.968371 -2.102747 39 8 0 -0.758558 -2.208353 -1.112549 40 8 0 -1.604997 -1.790436 1.184460 41 6 0 -0.833855 -3.420292 -0.360364 42 6 0 -0.905606 -3.031746 1.122719 43 1 0 -1.726899 -3.974084 -0.664656 44 1 0 0.045455 -4.029044 -0.575162 45 1 0 -1.455617 -3.775895 1.700025 46 1 0 0.090866 -2.896629 1.542188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808554 0.000000 3 C 2.801368 1.394197 0.000000 4 C 2.762303 1.391433 2.409237 0.000000 5 C 4.089403 2.409758 1.386151 2.780783 0.000000 6 C 4.064314 2.408545 2.778389 1.389199 2.407601 7 C 4.588155 2.779938 2.403418 2.405212 1.390239 8 O 1.489126 2.746701 4.027006 3.052292 5.155744 9 Si 3.774709 4.392526 5.566051 4.203420 6.402593 10 H 2.871311 3.075034 4.169158 2.949016 4.952129 11 C 1.820071 2.961301 3.398295 4.089747 4.711302 12 C 1.829847 2.960170 3.434876 4.041756 4.727844 13 C 5.418181 5.608544 6.673683 5.103927 7.224811 14 C 6.547178 6.826950 7.964173 6.216550 8.500514 15 C 5.802933 5.619086 6.474385 5.066335 6.809955 16 C 7.763695 7.844998 8.906940 7.115035 9.284366 17 C 7.148995 6.821418 7.604219 6.138732 7.766246 18 C 8.024357 7.842006 8.747518 7.080587 8.956137 19 H 6.622063 7.127324 8.353960 6.568045 9.003434 20 H 5.241861 4.896858 5.603599 4.470093 5.903763 21 H 8.649762 8.796535 9.903365 8.030065 10.289042 22 H 7.647120 7.116653 7.731930 6.437793 7.732518 23 H 9.063135 8.792218 9.647754 7.976392 9.758487 24 H 2.370000 3.696920 4.387168 4.547409 5.636576 25 H 2.459059 2.928371 3.143125 3.954963 4.268888 26 C 2.627598 4.071117 4.397398 5.274904 5.765871 27 C 2.691275 3.879642 4.012996 5.153075 5.346434 28 H 5.670697 3.862514 3.383620 3.386284 2.145695 29 H 2.950653 2.156947 1.085083 3.395945 2.139477 30 H 2.858716 2.137624 3.385031 1.083405 3.864061 31 H 3.630047 4.907626 5.029838 6.157237 6.342097 32 H 2.903154 4.599350 5.174941 5.644364 6.556212 33 H 3.159054 3.887123 3.632074 5.250161 4.865471 34 H 2.429857 2.924434 2.917224 4.148707 4.130034 35 H 2.411032 3.506403 4.105643 4.388050 5.317010 36 H 4.944116 3.390445 2.142797 3.863145 1.082363 37 H 4.906943 3.388813 3.860865 2.144869 3.388922 38 H 3.627590 4.883671 5.014316 6.110885 6.312202 39 O 3.987493 5.075623 6.106894 5.296440 7.144483 40 O 4.204892 5.047532 6.378325 4.736216 7.263562 41 C 4.566294 5.912670 7.041576 6.117486 8.158527 42 C 4.284933 5.556066 6.839723 5.549776 7.906128 43 H 5.628598 6.893150 8.022639 7.001950 9.088840 44 H 4.588263 6.138099 7.170978 6.558891 8.389529 45 H 5.283622 6.545872 7.857357 6.451983 8.903328 46 H 3.607448 5.032437 6.298018 5.171269 7.436163 6 7 8 9 10 6 C 0.000000 7 C 1.387912 0.000000 8 O 4.438818 5.321109 0.000000 9 Si 5.260274 6.270546 2.986327 0.000000 10 H 3.977925 4.871267 2.572823 1.468551 0.000000 11 C 5.234901 5.488308 2.781673 5.456284 4.679786 12 C 5.184991 5.466982 2.808356 3.890278 3.104649 13 C 5.803527 6.837136 4.707942 1.858992 2.633835 14 C 6.888433 8.015207 5.625139 2.856705 3.903212 15 C 5.484483 6.358736 5.395565 2.821549 2.945373 16 C 7.579619 8.673417 6.906129 4.149356 5.009396 17 C 6.333642 7.171729 6.724059 4.128050 4.306700 18 C 7.332951 8.295129 7.380890 4.653377 5.171462 19 H 7.375637 8.563939 5.525180 2.984569 4.259473 20 H 4.836021 5.552260 5.103836 2.929290 2.540504 21 H 8.499033 9.639000 7.687761 5.001027 5.972601 22 H 6.432862 7.110910 7.393186 4.967773 4.899701 23 H 8.105897 9.028225 8.436126 5.735868 6.213543 24 H 5.761619 6.223797 2.773703 3.256956 2.871226 25 H 4.895413 5.025756 3.501404 4.031414 3.030810 26 C 6.462075 6.667363 3.477021 5.701130 5.130019 27 C 6.247960 6.328290 3.786580 5.320338 4.625637 28 H 2.144845 1.082577 6.370687 7.162927 5.785769 29 H 3.863428 3.383673 4.373014 6.042942 4.713062 30 H 2.157395 3.393573 2.585035 3.568590 2.587297 31 H 7.270978 7.348939 4.500068 6.786726 6.207240 32 H 6.935007 7.323734 3.283638 5.381482 5.092224 33 H 6.167832 6.008032 4.481697 6.054088 5.157044 34 H 5.077972 5.068965 3.622436 6.199466 5.230684 35 H 5.542097 5.932725 2.863169 5.784582 5.153268 36 H 3.388612 2.148129 6.122374 7.366064 5.905089 37 H 1.082477 2.145868 5.024306 5.527612 4.403530 38 H 7.213950 7.299936 4.528722 5.675672 5.175522 39 O 6.464550 7.298962 3.397635 1.657594 2.539351 40 O 5.875335 7.046894 2.921770 1.648205 2.743043 41 C 7.376089 8.303955 3.670767 2.526178 3.632538 42 C 6.822518 7.897602 3.010924 2.516666 3.568408 43 H 8.201938 9.167411 4.702202 3.066657 4.362500 44 H 7.873430 8.697883 3.876481 3.405492 4.264107 45 H 7.693514 8.830424 3.939334 3.410679 4.569293 46 H 6.511895 7.526761 2.317115 3.007338 3.665880 11 12 13 14 15 11 C 0.000000 12 C 2.704152 0.000000 13 C 7.183401 5.461836 0.000000 14 C 8.256592 6.683047 1.397454 0.000000 15 C 7.614681 5.730534 1.396250 2.398973 0.000000 16 C 9.515677 7.878961 2.422030 1.387097 2.772358 17 C 8.966081 7.088047 2.424816 2.777122 1.388421 18 C 9.831192 8.053476 2.797400 2.403915 2.400947 19 H 8.222834 6.838133 2.149168 1.083894 3.383278 20 H 7.033588 5.068374 2.151917 3.386577 1.085650 21 H 10.364287 8.814136 3.401979 2.145915 3.855254 22 H 9.450233 7.522787 3.404336 3.859977 2.148007 23 H 10.875554 9.090178 3.880421 3.385273 3.383283 24 H 3.385500 1.092771 4.879391 6.006880 5.328191 25 H 3.500647 1.089302 5.327988 6.647347 5.332448 26 C 1.532882 2.476132 7.486170 8.546781 7.975871 27 C 2.447968 1.538296 6.954442 8.132538 7.253659 28 H 6.527983 6.503638 7.542802 8.677934 6.933754 29 H 3.101291 3.183379 7.280190 8.596900 7.122655 30 H 4.315382 4.249130 4.480903 5.457067 4.674547 31 H 2.186786 3.445791 8.572349 9.628872 9.045759 32 H 2.160976 2.783513 7.219442 8.156259 7.881987 33 H 2.744500 2.167467 7.584558 8.837048 7.713866 34 H 1.090741 3.191973 7.827306 8.974143 8.098345 35 H 1.086857 3.620322 7.532004 8.486711 8.086955 36 H 5.338999 5.373957 8.158736 9.462139 7.656782 37 H 6.145495 6.077674 5.798312 6.737573 5.443704 38 H 3.423724 2.184353 7.266057 8.396736 7.599017 39 O 5.384463 3.488631 3.024274 3.831309 3.923669 40 O 5.642444 4.762067 2.808237 3.137168 4.049240 41 C 5.688454 4.301729 3.857009 4.259562 5.009044 42 C 5.390369 4.650141 3.931495 4.204949 5.188846 43 H 6.781756 5.288902 3.922593 4.019548 5.130625 44 H 5.405660 4.128390 4.862642 5.337094 5.926381 45 H 6.263857 5.708790 4.524639 4.472759 5.870726 46 H 4.478546 4.191817 4.658262 5.106474 5.798388 16 17 18 19 20 16 C 0.000000 17 C 2.406593 0.000000 18 C 1.389836 1.388153 0.000000 19 H 2.141326 3.860881 3.384140 0.000000 20 H 3.857771 2.139241 3.380264 4.285589 0.000000 21 H 1.082935 3.387267 2.146406 2.466572 4.940588 22 H 3.388317 1.082867 2.146162 4.943700 2.462962 23 H 2.146718 2.145187 1.083037 4.277356 4.273611 24 H 7.248603 6.696122 7.544109 6.078936 4.823006 25 H 7.724770 6.624883 7.714415 6.970036 4.526412 26 C 9.848475 9.357862 10.210199 8.464759 7.407143 27 C 9.359907 8.606076 9.568833 8.206565 6.576670 28 H 9.206225 7.585414 8.709455 9.290544 6.138912 29 H 9.597036 8.301562 9.465433 8.947736 6.221611 30 H 6.406370 5.759071 6.536787 5.706797 4.292898 31 H 10.934388 10.424903 11.293225 9.527422 8.449299 32 H 9.502973 9.269754 10.000280 7.951699 7.445592 33 H 10.003440 9.024771 10.086340 9.004832 6.923898 34 H 10.174815 9.412620 10.370642 9.032925 7.412117 35 H 9.766325 9.423929 10.186817 8.346119 7.607770 36 H 10.209716 8.562446 9.803694 10.000576 6.695794 37 H 7.286372 6.113833 7.005230 7.250942 4.942851 38 H 9.622101 8.932465 9.859932 8.439620 6.964138 39 O 5.120668 5.190602 5.687711 3.763896 3.935322 40 O 4.485240 5.170132 5.344401 2.726101 4.378464 41 C 5.597566 6.189131 6.435395 3.814302 5.196430 42 C 5.574998 6.354639 6.514086 3.610786 5.439555 43 H 5.255826 6.149352 6.201175 3.462831 5.495015 44 H 6.664685 7.146690 7.464203 4.895874 5.989931 45 H 5.765734 6.912257 6.865582 3.656865 6.264457 46 H 6.480896 7.043490 7.332935 4.593356 5.884065 21 22 23 24 25 21 H 0.000000 22 H 4.281766 0.000000 23 H 2.471422 2.471726 0.000000 24 H 8.135062 7.241333 8.599342 0.000000 25 H 8.721539 6.924762 8.705085 1.762962 0.000000 26 C 10.687008 9.869170 11.274486 2.959563 3.408717 27 C 10.270116 9.018590 10.606804 2.190300 2.212298 28 H 10.156657 7.397934 9.345937 7.258259 5.994873 29 H 10.602136 8.433279 10.389868 4.247068 2.929267 30 H 7.255906 6.214852 7.460592 4.518462 4.327628 31 H 11.767971 10.911975 12.355875 3.959482 4.277976 32 H 10.271498 9.882661 11.079239 2.859774 3.842752 33 H 10.959358 9.323647 11.093529 3.053215 2.413538 34 H 11.067478 9.792207 11.386364 4.081062 3.735116 35 H 10.546505 9.974915 11.231885 4.128265 4.473067 36 H 11.232263 8.433638 10.569955 6.346222 4.838870 37 H 8.144396 6.194660 7.694265 6.542650 5.798846 38 H 10.507901 9.359557 10.892581 2.420405 2.737487 39 O 5.887206 5.992967 6.749302 2.516440 3.789816 40 O 5.072955 6.122282 6.383984 4.108573 5.193636 41 C 6.163023 7.096376 7.477001 3.290293 4.862922 42 C 6.073319 7.308007 7.554684 3.854702 5.307564 43 H 5.688244 7.103471 7.183964 4.244497 5.756610 44 H 7.229969 8.005013 8.506083 3.102999 4.826893 45 H 6.078424 7.923578 7.851873 4.897502 6.392178 46 H 7.031886 7.934421 8.389206 3.549578 4.997717 26 27 28 29 30 26 C 0.000000 27 C 1.532653 0.000000 28 H 7.712916 7.345834 0.000000 29 H 3.853085 3.373872 4.274910 0.000000 30 H 5.449609 5.456558 4.290197 4.283520 0.000000 31 H 1.089891 2.187525 8.356767 4.336348 6.400181 32 H 1.093698 2.163311 8.394411 4.768688 5.612317 33 H 2.151314 1.093095 6.960465 2.775615 5.753041 34 H 2.172065 2.788783 6.045370 2.451470 4.615933 35 H 2.215576 3.426374 6.949329 3.965782 4.445423 36 H 6.287783 5.792971 2.472592 2.460073 4.946413 37 H 7.394419 7.221515 2.471835 4.945898 2.486816 38 H 2.188631 1.089873 8.302651 4.344550 6.352521 39 O 5.170952 4.686092 8.257006 6.307908 4.816078 40 O 5.975747 6.002952 7.953889 6.882530 3.840875 41 C 5.384331 5.240922 9.294271 7.209996 5.489870 42 C 5.438407 5.625800 8.878496 7.153575 4.746464 43 H 6.435108 6.231415 10.122081 8.216712 6.326013 44 H 4.844206 4.772127 9.727785 7.182436 6.031921 45 H 6.297160 6.602473 9.790030 8.188666 5.571186 46 H 4.585447 4.999978 8.546171 6.549821 4.435956 31 32 33 34 35 31 H 0.000000 32 H 1.762908 0.000000 33 H 2.463435 3.054042 0.000000 34 H 2.475900 3.063650 2.640002 0.000000 35 H 2.670388 2.478409 3.796422 1.769126 0.000000 36 H 6.730642 7.176035 5.132429 4.601704 5.996432 37 H 8.233654 7.783471 7.204312 6.058229 6.348456 38 H 2.597142 2.484480 1.759189 3.815310 4.310128 39 O 6.195454 4.696939 5.566033 6.223055 5.807501 40 O 7.020056 5.450674 6.846700 6.520851 5.663952 41 C 6.338725 4.652984 6.246655 6.664672 5.895745 42 C 6.407669 4.703570 6.599759 6.394136 5.350121 43 H 7.364477 5.676714 7.230917 7.754467 6.977876 44 H 5.700593 4.012347 5.833410 6.408941 5.627101 45 H 7.205705 5.472733 7.602000 7.293862 6.094323 46 H 5.517595 3.835859 5.968352 5.513787 4.338196 36 37 38 39 40 36 H 0.000000 37 H 4.283146 0.000000 38 H 6.708413 8.166841 0.000000 39 O 8.011301 6.907598 4.742964 0.000000 40 O 8.291481 6.024642 6.391656 2.483417 0.000000 41 C 9.060367 7.775682 5.225403 1.428372 2.374357 42 C 8.890033 7.115813 5.863101 2.386634 1.426117 43 H 9.993305 8.519314 6.120250 2.063031 2.863985 44 H 9.231603 8.383602 4.608165 2.061586 3.291143 45 H 9.904773 7.897998 6.791878 3.294487 2.056737 46 H 8.401996 6.903225 5.334500 2.871041 2.056109 41 42 43 44 45 41 C 0.000000 42 C 1.534813 0.000000 43 H 1.093987 2.181108 0.000000 44 H 1.090827 2.186760 1.775462 0.000000 45 H 2.181340 1.090665 2.388428 2.737476 0.000000 46 H 2.179228 1.089572 3.055379 2.401583 1.785954 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): 0.3047308 0.1528166 0.1146587 Leave Link 202 at Mon Mar 12 21:28:55 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2265.4602475866 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034289452 Hartrees. Nuclear repulsion after empirical dispersion term = 2265.4568186415 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3765 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-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) = 6.61% GePol: Cavity surface area = 412.804 Ang**2 GePol: Cavity volume = 523.553 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0088813446 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2265.4479372969 Hartrees. Leave Link 301 at Mon Mar 12 21:28:55 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51042 LenP2D= 108397. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.32D-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 21:28:59 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 21:28:59 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000078 -0.000033 -0.000195 Rot= 1.000000 0.000009 -0.000029 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76320980081 Leave Link 401 at Mon Mar 12 21:29:09 2018, MaxMem= 3087007744 cpu: 114.5 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 9.02D-15 for 2240 608. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2342. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-12 for 2094 2042. E= -1556.37586114732 DIIS: error= 2.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37586114732 IErMin= 1 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-05 BMatP= 9.46D-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= 0.735 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=1.50D-03 OVMax= 1.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 E= -1556.37597550159 Delta-E= -0.000114354263 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37597550159 IErMin= 2 ErrMin= 6.57D-05 ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 9.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.103D+01 Coeff: -0.277D-01 0.103D+01 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=3.82D-04 DE=-1.14D-04 OVMax= 6.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.62D-06 CP: 1.00D+00 1.08D+00 E= -1556.37598016210 Delta-E= -0.000004660518 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37598016210 IErMin= 3 ErrMin= 5.12D-05 ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 4.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-01 0.488D+00 0.566D+00 Coeff: -0.540D-01 0.488D+00 0.566D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=2.35D-04 DE=-4.66D-06 OVMax= 2.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.12D+00 7.61D-01 E= -1556.37598306547 Delta-E= -0.000002903366 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37598306547 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 3.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.680D-01 0.210D+00 0.739D+00 Coeff: -0.166D-01 0.680D-01 0.210D+00 0.739D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=1.37D-04 DE=-2.90D-06 OVMax= 1.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.72D-07 CP: 1.00D+00 1.12D+00 8.45D-01 7.46D-01 E= -1556.37598322880 Delta-E= -0.000000163328 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37598322880 IErMin= 5 ErrMin= 4.63D-06 ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03-0.426D-01 0.230D-01 0.401D+00 0.619D+00 Coeff: -0.318D-03-0.426D-01 0.230D-01 0.401D+00 0.619D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=4.66D-05 DE=-1.63D-07 OVMax= 4.44D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.13D+00 8.58D-01 8.85D-01 7.91D-01 E= -1556.37598328274 Delta-E= -0.000000053945 Rises=F Damp=F DIIS: error= 8.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37598328274 IErMin= 6 ErrMin= 8.69D-07 ErrMax= 8.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 6.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.184D-01-0.768D-02 0.658D-01 0.179D+00 0.780D+00 Coeff: 0.108D-02-0.184D-01-0.768D-02 0.658D-01 0.179D+00 0.780D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=8.12D-08 MaxDP=7.22D-06 DE=-5.39D-08 OVMax= 8.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.89D-08 CP: 1.00D+00 1.13D+00 8.67D-01 8.97D-01 8.26D-01 CP: 9.39D-01 E= -1556.37598328473 Delta-E= -0.000000001984 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37598328473 IErMin= 7 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-03-0.357D-02-0.526D-02-0.118D-01 0.139D-01 0.315D+00 Coeff-Com: 0.691D+00 Coeff: 0.482D-03-0.357D-02-0.526D-02-0.118D-01 0.139D-01 0.315D+00 Coeff: 0.691D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.52D-06 DE=-1.98D-09 OVMax= 4.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.13D+00 8.68D-01 8.95D-01 8.39D-01 CP: 1.02D+00 9.02D-01 E= -1556.37598328503 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37598328503 IErMin= 8 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-04 0.101D-02-0.134D-02-0.148D-01-0.182D-01 0.368D-01 Coeff-Com: 0.305D+00 0.691D+00 Coeff: 0.712D-04 0.101D-02-0.134D-02-0.148D-01-0.182D-01 0.368D-01 Coeff: 0.305D+00 0.691D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=5.07D-07 DE=-3.01D-10 OVMax= 1.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.73D-09 CP: 1.00D+00 1.13D+00 8.68D-01 8.95D-01 8.44D-01 CP: 1.04D+00 9.60D-01 9.38D-01 E= -1556.37598328490 Delta-E= 0.000000000125 Rises=F Damp=F DIIS: error= 4.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37598328503 IErMin= 9 ErrMin= 4.55D-08 ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-04 0.876D-03 0.357D-04-0.471D-02-0.908D-02-0.200D-01 Coeff-Com: 0.389D-01 0.266D+00 0.729D+00 Coeff: -0.274D-04 0.876D-03 0.357D-04-0.471D-02-0.908D-02-0.200D-01 Coeff: 0.389D-01 0.266D+00 0.729D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=2.69D-07 DE= 1.25D-10 OVMax= 4.65D-07 Error on total polarization charges = 0.01640 SCF Done: E(RM062X) = -1556.37598328 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0036 KE= 1.550773705789D+03 PE=-8.189818050332D+03 EE= 2.817220423961D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.57 (included in total energy above) Leave Link 502 at Mon Mar 12 21:49:34 2018, MaxMem= 3087007744 cpu: 14629.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 21:49:34 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 0.42659337D+02 Leave Link 801 at Mon Mar 12 21:49:34 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 21:49:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 21:49:35 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 21:49:35 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 21:49:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51042 LenP2D= 108397. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 288 Leave Link 701 at Mon Mar 12 21:50:01 2018, MaxMem= 3087007744 cpu: 304.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 21:50:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 12 21:55:19 2018, MaxMem= 3087007744 cpu: 3811.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.65636456D+00 6.40287437D-01-7.29627884D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001238468 -0.000284243 0.000761280 2 6 0.000288424 -0.000041841 0.000123227 3 6 -0.000015420 -0.000005904 -0.000167063 4 6 0.000416259 -0.000151648 0.000325061 5 6 -0.000244718 -0.000003295 -0.000246968 6 6 0.000215403 -0.000198263 0.000238253 7 6 -0.000155020 -0.000174927 -0.000038373 8 8 0.001359389 0.000116942 0.000642612 9 14 -0.001249176 -0.000428585 0.000130565 10 1 0.000478684 0.000673016 0.000015998 11 6 -0.000418880 -0.000381795 -0.001511594 12 6 0.000058553 -0.000249814 0.000358644 13 6 -0.000348015 0.000028389 -0.000093075 14 6 -0.000376027 -0.000023879 -0.000318844 15 6 -0.000291014 0.000084663 -0.000033284 16 6 -0.000424608 -0.000082146 -0.000473108 17 6 -0.000340363 0.000048602 -0.000215482 18 6 -0.000379922 -0.000047880 -0.000410297 19 1 0.000000960 -0.000028316 0.000016482 20 1 -0.000014336 -0.000011011 0.000009653 21 1 -0.000007928 0.000004178 -0.000008073 22 1 -0.000009535 -0.000018309 0.000010443 23 1 0.000017513 -0.000013943 0.000002394 24 1 -0.000082814 -0.000070075 0.000001201 25 1 -0.000019317 0.000018987 -0.000008717 26 6 0.000615440 0.000266468 -0.000341057 27 6 -0.000077641 0.000079048 -0.000263283 28 1 -0.000009493 0.000023983 0.000002257 29 1 -0.000007386 -0.000004389 0.000000114 30 1 -0.000007281 -0.000017161 0.000010118 31 1 -0.000102810 0.000024311 0.000031323 32 1 0.000117969 0.000147338 -0.000035038 33 1 -0.000047650 -0.000066648 0.000009593 34 1 0.000566356 0.000743922 -0.000230199 35 1 0.000203582 -0.000444603 0.001430715 36 1 0.000001727 0.000016050 -0.000014193 37 1 -0.000000589 0.000001636 0.000008415 38 1 0.000005632 0.000008682 0.000030366 39 8 -0.000454739 0.000130429 -0.000028972 40 8 -0.000361253 0.000038438 0.000155953 41 6 -0.000096140 0.000116659 0.000042357 42 6 -0.000064946 0.000194162 0.000044183 43 1 0.000013937 0.000006001 0.000006700 44 1 -0.000017651 -0.000011880 0.000003731 45 1 -0.000002479 -0.000006916 0.000011374 46 1 0.000028856 -0.000004435 0.000014609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511594 RMS 0.000342692 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 21:55:19 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 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 2.217398 -0.151459 0.564644 2 6 2.047413 1.648104 0.624176 3 6 2.978908 2.487811 0.015081 4 6 0.950427 2.196050 1.281794 5 6 2.816556 3.863358 0.069194 6 6 0.785573 3.574609 1.329462 7 6 1.718453 4.406620 0.726309 8 8 1.156303 -0.848680 1.342755 9 14 -1.385152 -0.958916 -0.221535 10 1 -0.485210 0.195424 -0.340900 11 6 3.911703 -0.614507 1.041692 12 6 2.373980 -0.674424 -1.181876 13 6 -3.051604 -0.282040 -0.691244 14 6 -4.240236 -0.865493 -0.244463 15 6 -3.130090 0.901580 -1.427720 16 6 -5.468040 -0.285107 -0.526757 17 6 -4.355994 1.483569 -1.721255 18 6 -5.525562 0.890384 -1.266050 19 1 -4.199714 -1.771864 0.348560 20 1 -2.219364 1.387168 -1.764494 21 1 -6.381172 -0.742159 -0.166145 22 1 -4.400309 2.402740 -2.292011 23 1 -6.483455 1.347206 -1.482206 24 1 1.639009 -1.471806 -1.316593 25 1 2.126650 0.127034 -1.876909 26 6 4.259151 -1.719040 0.037196 27 6 3.812168 -1.198832 -1.333429 28 1 1.591327 5.480956 0.766470 29 1 3.835030 2.071917 -0.505970 30 1 0.236308 1.531894 1.753703 31 1 5.321218 -1.963186 0.053581 32 1 3.705444 -2.628683 0.286463 33 1 4.473386 -0.382185 -1.634652 34 1 4.588593 0.233465 0.929976 35 1 3.921421 -0.932797 2.080853 36 1 3.543419 4.512426 -0.401860 37 1 -0.069723 3.998297 1.840063 38 1 3.873679 -1.968371 -2.102747 39 8 -0.758558 -2.208353 -1.112549 40 8 -1.604997 -1.790436 1.184460 41 6 -0.833855 -3.420292 -0.360364 42 6 -0.905606 -3.031746 1.122719 43 1 -1.726899 -3.974084 -0.664656 44 1 0.045455 -4.029044 -0.575162 45 1 -1.455617 -3.775895 1.700025 46 1 0.090866 -2.896629 1.542188 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 8.56076 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. Point Number 33 in FORWARD 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 21:55:20 2018, MaxMem= 3087007744 cpu: 4.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.224582 -0.152722 0.569063 2 6 0 2.052387 1.646862 0.626683 3 6 0 2.979209 2.488053 0.012437 4 6 0 0.956588 2.193138 1.287611 5 6 0 2.813382 3.863322 0.064956 6 6 0 0.788283 3.571293 1.333722 7 6 0 1.716513 4.404775 0.725555 8 8 0 1.167545 -0.849473 1.351843 9 14 0 -1.390406 -0.957718 -0.220155 10 1 0 -0.487229 0.199858 -0.329575 11 6 0 3.920606 -0.612962 1.037217 12 6 0 2.373058 -0.678111 -1.177123 13 6 0 -3.056933 -0.281328 -0.692995 14 6 0 -4.246259 -0.866190 -0.249505 15 6 0 -3.135081 0.902951 -1.428529 16 6 0 -5.474061 -0.286593 -0.534048 17 6 0 -4.360947 1.484009 -1.724439 18 6 0 -5.531069 0.889456 -1.272455 19 1 0 -4.206616 -1.773252 0.342679 20 1 0 -2.224175 1.389830 -1.762810 21 1 0 -6.387655 -0.744747 -0.175939 22 1 0 -4.404846 2.403608 -2.294491 23 1 0 -6.488871 1.345584 -1.490396 24 1 0 1.638840 -1.477853 -1.305216 25 1 0 2.118693 0.121042 -1.872493 26 6 0 4.268093 -1.715670 0.031998 27 6 0 3.811488 -1.198988 -1.336930 28 1 0 1.586611 5.478888 0.764448 29 1 0 3.834247 2.073615 -0.511562 30 1 0 0.246124 1.527607 1.763385 31 1 0 5.330929 -1.955371 0.043668 32 1 0 3.720165 -2.627299 0.284554 33 1 0 4.469123 -0.381622 -1.645233 34 1 0 4.594558 0.239356 0.917041 35 1 0 3.944256 -0.929426 2.080959 36 1 0 3.536517 4.513680 -0.410312 37 1 0 -0.066114 3.993448 1.847157 38 1 0 3.869248 -1.970788 -2.104825 39 8 0 -0.763647 -2.206027 -1.112394 40 8 0 -1.608986 -1.789481 1.185710 41 6 0 -0.835270 -3.417975 -0.359406 42 6 0 -0.906472 -3.029110 1.123638 43 1 0 -1.727196 -3.974115 -0.662671 44 1 0 0.045279 -4.024738 -0.574742 45 1 0 -1.453921 -3.774518 1.701827 46 1 0 0.090161 -2.891200 1.541998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808722 0.000000 3 C 2.802318 1.394238 0.000000 4 C 2.761735 1.391409 2.409157 0.000000 5 C 4.090162 2.409843 1.386226 2.780662 0.000000 6 C 4.063982 2.408589 2.778374 1.389159 2.407504 7 C 4.588399 2.780048 2.403489 2.405146 1.390210 8 O 1.488467 2.745996 4.026812 3.050592 5.155123 9 Si 3.786689 4.399295 5.569647 4.208282 6.402777 10 H 2.878503 3.075370 4.167613 2.945006 4.946782 11 C 1.818650 2.960673 3.398926 4.089291 4.712574 12 C 1.829547 2.960075 3.436141 4.040466 4.728769 13 C 5.431733 5.618240 6.678481 5.114111 7.225871 14 C 6.561316 6.837842 7.970380 6.228309 8.503276 15 C 5.816426 5.629132 6.478694 5.077771 6.810177 16 C 7.778423 7.857032 8.913757 7.128867 9.287750 17 C 7.162977 6.832653 7.609385 6.152357 7.767500 18 C 8.039119 7.854247 8.753930 7.095296 8.958929 19 H 6.636089 7.138134 8.360853 6.579045 9.007134 20 H 5.254382 4.905581 5.606496 4.479690 5.902191 21 H 8.664649 8.808990 9.910833 8.044318 10.293270 22 H 7.660553 7.127537 7.736492 6.451413 7.733082 23 H 9.078026 8.804879 9.654444 7.991905 9.761661 24 H 2.368963 3.696904 4.388759 4.545811 5.637825 25 H 2.459137 2.928891 3.145821 3.953521 4.270943 26 C 2.628152 4.070580 4.396918 5.274600 5.765624 27 C 2.691793 3.879313 4.013446 5.152202 5.346819 28 H 5.670998 3.862687 3.383777 3.386263 2.145766 29 H 2.952177 2.157022 1.085091 3.395913 2.139530 30 H 2.857308 2.137499 3.384971 1.083537 3.864070 31 H 3.629735 4.905591 5.027483 6.155679 6.340007 32 H 2.905381 4.600759 5.175894 5.646246 6.557334 33 H 3.161245 3.888054 3.633559 5.250606 4.866803 34 H 2.427262 2.920276 2.912782 4.146011 4.126956 35 H 2.417928 3.511601 4.109654 4.393855 5.321050 36 H 4.945267 3.390671 2.143006 3.863145 1.082484 37 H 4.906276 3.388815 3.860881 2.144791 3.388904 38 H 3.627667 4.883596 5.015598 6.109868 6.313449 39 O 3.996607 5.079290 6.108077 5.298291 7.142708 40 O 4.213724 5.052387 6.381645 4.738545 7.264131 41 C 4.570188 5.912995 7.040574 6.116209 8.155368 42 C 4.287733 5.555765 6.839033 5.547050 7.903401 43 H 5.633538 6.895147 8.022819 7.002950 9.086897 44 H 4.588045 6.135059 7.167229 6.554451 8.384098 45 H 5.285067 6.545341 7.856619 6.449422 8.900888 46 H 3.605775 5.028135 6.294642 5.163904 7.431094 6 7 8 9 10 6 C 0.000000 7 C 1.387865 0.000000 8 O 4.437042 5.319842 0.000000 9 Si 5.260529 6.269262 3.004331 0.000000 10 H 3.969894 4.863240 2.581964 1.472306 0.000000 11 C 5.235204 5.489339 2.781056 5.468701 4.685916 12 C 5.183946 5.466897 2.806830 3.893280 3.109728 13 C 5.808266 6.837955 4.727618 1.859676 2.639506 14 C 6.895250 8.018009 5.645695 2.857470 3.908092 15 C 5.490252 6.359309 5.414246 2.822437 2.951807 16 C 7.588728 8.677550 6.927074 4.150322 5.014672 17 C 6.342214 7.174180 6.743358 4.129046 4.312816 18 C 7.342930 8.299214 7.401503 4.654512 5.177344 19 H 7.382096 8.567267 5.545574 2.985451 4.263676 20 H 4.839648 5.550754 5.120479 2.930178 2.546994 21 H 8.508899 9.644055 7.708835 5.001981 5.977534 22 H 6.441739 7.113113 7.411466 4.968726 4.905623 23 H 8.117044 9.033129 8.456791 5.736991 6.219317 24 H 5.760323 6.223774 2.770730 3.259482 2.878673 25 H 4.894287 5.026129 3.498989 4.025882 3.029462 26 C 6.461853 6.667190 3.479322 5.714602 5.139364 27 C 6.247218 6.328105 3.787096 5.325889 4.631468 28 H 2.144836 1.082639 6.369365 7.159747 5.776319 29 H 3.863420 3.383720 4.373559 6.047387 4.713728 30 H 2.157591 3.393704 2.582421 3.576242 2.584803 31 H 7.269381 7.347138 4.502010 6.800092 6.215729 32 H 6.936802 7.325241 3.288713 5.400015 5.106088 33 H 6.168331 6.008918 4.483499 6.057789 5.160862 34 H 5.075742 5.066609 3.622019 6.208542 5.232606 35 H 5.547522 5.937478 2.871955 5.809865 5.169527 36 H 3.388591 2.148133 6.122143 7.365252 5.899671 37 H 1.082508 2.145912 5.022065 5.526443 4.393953 38 H 7.213225 7.300213 4.528255 5.678226 5.180937 39 O 6.462925 7.296023 3.412068 1.657465 2.545092 40 O 5.874240 7.045529 2.936041 1.648047 2.740783 41 C 7.372413 8.299647 3.679245 2.525951 3.634658 42 C 6.817746 7.893108 3.017357 2.516075 3.565645 43 H 8.200390 9.164720 4.711812 3.067229 4.366981 44 H 7.867273 8.691402 3.879886 3.404927 4.265077 45 H 7.689208 8.826414 3.943407 3.410631 4.566919 46 H 6.503428 7.519498 2.316369 3.005929 3.659345 11 12 13 14 15 11 C 0.000000 12 C 2.702304 0.000000 13 C 7.196504 5.465951 0.000000 14 C 8.271485 6.686644 1.397585 0.000000 15 C 7.626311 5.736076 1.396292 2.398890 0.000000 16 C 9.530748 7.883153 2.422354 1.387225 2.772352 17 C 8.978205 7.093740 2.425025 2.777053 1.388502 18 C 9.845101 8.058633 2.797830 2.404050 2.401103 19 H 8.238956 6.841144 2.149472 1.083981 3.383405 20 H 7.043413 5.074836 2.151920 3.386524 1.085609 21 H 10.380239 8.817987 3.402324 2.146098 3.855272 22 H 9.461138 7.528976 3.404488 3.859883 2.148060 23 H 10.889534 9.095454 3.880836 3.385420 3.383439 24 H 3.382527 1.093193 4.884339 6.010245 5.336080 25 H 3.500295 1.089443 5.323554 6.642389 5.330163 26 C 1.532050 2.475814 7.499264 8.561253 7.987321 27 C 2.447837 1.538158 6.959307 8.137600 7.258192 28 H 6.529363 6.503602 7.541003 8.678162 6.931286 29 H 3.102236 3.185912 7.284712 8.602657 7.126206 30 H 4.314067 4.246837 4.496247 5.473893 4.691595 31 H 2.185912 3.445392 8.584948 9.643381 9.055976 32 H 2.159683 2.783977 7.237972 8.176224 7.898843 33 H 2.747713 2.168068 7.586721 8.839725 7.714986 34 H 1.093206 3.187841 7.836367 8.985717 8.104899 35 H 1.090920 3.625868 7.558538 8.515844 8.111173 36 H 5.340910 5.375531 8.157549 9.462583 7.654042 37 H 6.145645 6.076124 5.802678 6.744308 5.449757 38 H 3.423267 2.184085 7.267704 8.397845 7.601077 39 O 5.394526 3.489647 3.023164 3.829925 3.922930 40 O 5.655319 4.761805 2.810802 3.141260 4.051222 41 C 5.695350 4.297544 3.858189 4.261282 5.010245 42 C 5.398697 4.644999 3.933821 4.209266 5.190506 43 H 6.788566 5.285866 3.925022 4.021888 5.133659 44 H 5.408954 4.120841 4.863211 5.338492 5.926699 45 H 6.270780 5.702793 4.528488 4.479199 5.874023 46 H 4.485252 4.183658 4.659488 5.110253 5.798431 16 17 18 19 20 16 C 0.000000 17 C 2.406467 0.000000 18 C 1.389815 1.388153 0.000000 19 H 2.141313 3.860900 3.384205 0.000000 20 H 3.857720 2.139191 3.380291 4.285819 0.000000 21 H 1.082960 3.387145 2.146324 2.466519 4.940561 22 H 3.388150 1.082842 2.146064 4.943695 2.462876 23 H 2.146729 2.145227 1.083022 4.277382 4.273617 24 H 7.253079 6.704164 7.550682 6.080475 4.832792 25 H 7.720590 6.623091 7.711638 6.964544 4.525744 26 C 9.862668 9.369277 10.223103 8.480597 7.417210 27 C 9.364747 8.610303 9.573354 8.212238 6.581229 28 H 9.207603 7.584660 8.710524 9.291550 6.134290 29 H 9.602899 8.305414 9.470498 8.954529 6.223958 30 H 6.425732 5.778575 6.557402 5.721973 4.307599 31 H 10.948350 10.434942 11.305230 9.543969 8.457738 32 H 9.522751 9.286726 10.018840 7.972868 7.460844 33 H 10.005531 9.025353 10.087538 9.008711 6.924746 34 H 10.186234 9.419536 10.380021 9.046610 7.416219 35 H 9.795722 9.448922 10.214475 8.376776 7.629092 36 H 10.210213 8.560127 9.803031 10.002431 6.691283 37 H 7.296216 6.123657 7.016586 7.256862 4.946505 38 H 9.622955 8.934004 9.861023 8.440905 6.967103 39 O 5.119248 5.189560 5.686470 3.762787 3.935272 40 O 4.489437 5.172813 5.348085 2.731052 4.379525 41 C 5.599503 6.190571 6.437246 3.816282 5.197460 42 C 5.579622 6.357137 6.517922 3.616355 5.440124 43 H 5.258646 6.152651 6.204483 3.464398 5.498109 44 H 6.666220 7.147232 7.465370 4.897904 5.989948 45 H 5.772892 6.916807 6.871837 3.664653 6.266378 46 H 6.484945 7.044461 7.335716 4.598964 5.882612 21 22 23 24 25 21 H 0.000000 22 H 4.281581 0.000000 23 H 2.471341 2.471668 0.000000 24 H 8.138632 7.250554 8.606147 0.000000 25 H 8.716986 6.924215 8.702624 1.763101 0.000000 26 C 10.701911 9.879315 11.287216 2.959336 3.408887 27 C 10.275054 9.022403 10.611116 2.190701 2.212433 28 H 10.159079 7.396757 9.347831 7.258270 5.995256 29 H 10.608632 8.436254 10.394946 4.250014 2.933905 30 H 7.275410 6.234201 7.482005 4.515392 4.324876 31 H 11.782998 10.920302 12.367592 3.959676 4.278040 32 H 10.291942 9.898348 11.097687 2.860159 3.843298 33 H 10.961766 9.323431 11.094361 3.054150 2.414298 34 H 11.080255 9.797305 11.395696 4.077193 3.731676 35 H 10.577148 9.998059 11.259680 4.133026 4.479503 36 H 11.233663 8.430171 10.569382 6.348267 4.841845 37 H 8.155077 6.205274 7.707286 6.540600 5.796956 38 H 10.508465 9.361193 10.893414 2.420140 2.737548 39 O 5.885724 5.992029 6.747964 2.517809 3.781651 40 O 5.077522 6.124592 6.387758 4.104899 5.186356 41 C 6.165126 7.097693 7.478893 3.283268 4.851801 42 C 6.078699 7.310037 7.558724 3.845041 5.296403 43 H 5.690835 7.106898 7.187342 4.239620 5.746724 44 H 7.231875 8.005297 8.507285 3.091869 4.813595 45 H 6.086645 7.927658 7.858528 4.886937 6.380809 46 H 7.037092 7.934654 8.392224 3.535899 4.984706 26 27 28 29 30 26 C 0.000000 27 C 1.532779 0.000000 28 H 7.712878 7.345740 0.000000 29 H 3.852578 3.375156 4.275039 0.000000 30 H 5.449108 5.455098 4.290385 4.283472 0.000000 31 H 1.089593 2.187892 8.355098 4.333713 6.398735 32 H 1.093196 2.162782 8.395988 4.769214 5.614191 33 H 2.152487 1.093444 6.961395 2.777853 5.753047 34 H 2.170715 2.786111 6.043487 2.446116 4.613542 35 H 2.218399 3.431073 6.954004 3.968818 4.451296 36 H 6.287737 5.793859 2.472615 2.460247 4.946542 37 H 7.394199 7.220498 2.471900 4.945920 2.486942 38 H 2.188647 1.090263 8.303062 4.347057 6.350499 39 O 5.183483 4.690032 8.252525 6.310068 4.819727 40 O 5.989704 6.007822 7.951005 6.887163 3.844245 41 C 5.394011 5.241356 9.288850 7.210069 5.489484 42 C 5.449122 5.626979 8.873022 7.154446 4.743567 43 H 6.444115 6.231610 10.118164 8.217512 6.328403 44 H 4.850988 4.769709 9.720496 7.179845 6.027911 45 H 6.306237 6.602418 9.785144 8.189289 5.568346 46 H 4.595333 5.000008 8.538286 6.548639 4.427098 31 32 33 34 35 31 H 0.000000 32 H 1.761838 0.000000 33 H 2.464099 3.054191 0.000000 34 H 2.474237 3.063056 2.639431 0.000000 35 H 2.669454 2.481947 3.802642 1.773034 0.000000 36 H 6.728643 7.177057 5.134079 4.599039 6.000007 37 H 8.232199 7.785366 7.204610 6.056417 6.353929 38 H 2.598610 2.482411 1.759694 3.813461 4.314030 39 O 6.208314 4.715242 5.567248 6.229676 5.830229 40 O 7.035211 5.469357 6.851256 6.532405 5.690312 41 C 6.350093 4.668173 6.245748 6.669964 5.915414 42 C 6.420625 4.719246 6.600974 6.402100 5.371657 43 H 7.375050 5.690772 7.229508 7.759729 6.997356 44 H 5.709887 4.024427 5.829977 6.411229 5.642316 45 H 7.217546 5.485976 7.602434 7.301450 6.113804 46 H 5.530498 3.850680 5.969232 5.520919 4.358105 36 37 38 39 40 36 H 0.000000 37 H 4.283195 0.000000 38 H 6.710470 8.165619 0.000000 39 O 8.008670 6.904997 4.743835 0.000000 40 O 8.291763 6.021647 6.393085 2.483825 0.000000 41 C 9.056835 7.771082 5.222387 1.428615 2.374449 42 C 8.887454 7.109572 5.860931 2.386986 1.426205 43 H 9.990647 8.517070 6.116641 2.063204 2.864107 44 H 9.226070 8.376712 4.602456 2.061830 3.291224 45 H 9.902516 7.892302 6.788237 3.294918 2.056890 46 H 8.397687 6.893180 5.331788 2.871280 2.056168 41 42 43 44 45 41 C 0.000000 42 C 1.534830 0.000000 43 H 1.093980 2.181174 0.000000 44 H 1.090824 2.186686 1.775376 0.000000 45 H 2.181406 1.090704 2.388592 2.737330 0.000000 46 H 2.179277 1.089643 3.055496 2.401564 1.786053 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): 0.3047945 0.1524008 0.1144775 Leave Link 202 at Mon Mar 12 21:55:20 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 2264.3083377694 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034249174 Hartrees. Nuclear repulsion after empirical dispersion term = 2264.3049128520 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3767 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 = 252 GePol: Fraction of low-weight points (<1% of avg) = 6.69% GePol: Cavity surface area = 413.153 Ang**2 GePol: Cavity volume = 523.958 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0088982749 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2264.2960145771 Hartrees. Leave Link 301 at Mon Mar 12 21:55:21 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= 51027 LenP2D= 108358. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.33D-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 21:55:24 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 21:55:24 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000056 -0.000172 Rot= 1.000000 0.000015 -0.000039 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76309869604 Leave Link 401 at Mon Mar 12 21:55:34 2018, MaxMem= 3087007744 cpu: 113.9 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1166. Iteration 1 A*A^-1 deviation from orthogonality is 6.82D-15 for 1719 328. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-13 for 3767 3753. E= -1556.37601365133 DIIS: error= 3.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37601365133 IErMin= 1 ErrMin= 3.22D-04 ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=8.05D-04 OVMax= 1.82D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 E= -1556.37615146326 Delta-E= -0.000137811930 Rises=F Damp=F DIIS: error= 6.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37615146326 IErMin= 2 ErrMin= 6.75D-05 ErrMax= 6.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 1.06D-04 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= 0.306 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=1.91D-04 DE=-1.38D-04 OVMax= 5.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 1.11D+00 E= -1556.37615810341 Delta-E= -0.000006640146 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37615810341 IErMin= 3 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-07 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.319D+00 0.726D+00 Coeff: -0.447D-01 0.319D+00 0.726D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.23D-04 DE=-6.64D-06 OVMax= 1.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.12D+00 8.95D-01 E= -1556.37615877305 Delta-E= -0.000000669644 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37615877305 IErMin= 4 ErrMin= 8.17D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 6.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02-0.514D-01 0.286D+00 0.768D+00 Coeff: -0.227D-02-0.514D-01 0.286D+00 0.768D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=4.43D-05 DE=-6.70D-07 OVMax= 6.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 1.00D+00 1.13D+00 1.00D+00 8.69D-01 E= -1556.37615891921 Delta-E= -0.000000146154 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37615891921 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02-0.443D-01 0.813D-01 0.336D+00 0.625D+00 Coeff: 0.182D-02-0.443D-01 0.813D-01 0.336D+00 0.625D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=2.25D-05 DE=-1.46D-07 OVMax= 1.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.13D+00 1.01D+00 9.45D-01 8.30D-01 E= -1556.37615892988 Delta-E= -0.000000010672 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37615892988 IErMin= 6 ErrMin= 7.61D-07 ErrMax= 7.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.138D-01-0.293D-02 0.476D-01 0.290D+00 0.678D+00 Coeff: 0.118D-02-0.138D-01-0.293D-02 0.476D-01 0.290D+00 0.678D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=6.44D-08 MaxDP=6.36D-06 DE=-1.07D-08 OVMax= 8.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 1.00D+00 1.13D+00 1.02D+00 9.44D-01 9.19D-01 CP: 8.28D-01 E= -1556.37615893133 Delta-E= -0.000000001452 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37615893133 IErMin= 7 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.211D-03-0.979D-02-0.181D-01 0.374D-01 0.242D+00 Coeff-Com: 0.749D+00 Coeff: 0.230D-03-0.211D-03-0.979D-02-0.181D-01 0.374D-01 0.242D+00 Coeff: 0.749D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=3.37D-06 DE=-1.45D-09 OVMax= 2.91D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.13D+00 1.02D+00 9.52D-01 9.37D-01 CP: 9.16D-01 8.39D-01 E= -1556.37615893133 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 9.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37615893133 IErMin= 8 ErrMin= 9.80D-08 ErrMax= 9.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-04 0.177D-02-0.470D-02-0.153D-01-0.193D-01 0.326D-01 Coeff-Com: 0.378D+00 0.627D+00 Coeff: -0.378D-04 0.177D-02-0.470D-02-0.153D-01-0.193D-01 0.326D-01 Coeff: 0.378D+00 0.627D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=7.42D-09 MaxDP=4.79D-07 DE= 1.82D-12 OVMax= 9.83D-07 Error on total polarization charges = 0.01640 SCF Done: E(RM062X) = -1556.37615893 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0036 KE= 1.550761367297D+03 PE=-8.187496938887D+03 EE= 2.816063398082D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.58 (included in total energy above) Leave Link 502 at Mon Mar 12 22:13:52 2018, MaxMem= 3087007744 cpu: 13102.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 22:13:52 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 0.42843388D+02 Leave Link 801 at Mon Mar 12 22:13:52 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 22:13:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 22:13:53 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 22:13:53 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 22:13:53 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= 51027 LenP2D= 108358. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 291 Leave Link 701 at Mon Mar 12 22:14:19 2018, MaxMem= 3087007744 cpu: 305.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 22:14:19 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 22:19:37 2018, MaxMem= 3087007744 cpu: 3809.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.64356587D+00 6.35460544D-01-7.41648996D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001102935 -0.000125279 0.000558844 2 6 0.000358265 -0.000043566 0.000096654 3 6 -0.000025066 0.000002403 -0.000166484 4 6 0.000356129 -0.000236299 0.000408507 5 6 -0.000180174 -0.000000500 -0.000301798 6 6 0.000163379 -0.000200058 0.000286643 7 6 -0.000154547 -0.000113966 -0.000045612 8 8 0.000657054 -0.000183059 0.000974810 9 14 -0.000795915 0.000764665 0.000111854 10 1 -0.000324557 -0.000457887 -0.000033760 11 6 0.001541992 0.000556398 0.000833147 12 6 -0.000182272 -0.000253387 0.000169921 13 6 -0.000196689 0.000034143 -0.000018502 14 6 -0.000342184 -0.000065798 -0.000301337 15 6 -0.000305098 0.000089053 -0.000043665 16 6 -0.000344039 -0.000119657 -0.000460046 17 6 -0.000299139 0.000016189 -0.000184525 18 6 -0.000318497 -0.000064478 -0.000402025 19 1 0.000015100 0.000015487 -0.000009632 20 1 0.000004710 0.000003978 0.000000231 21 1 0.000026479 -0.000007340 -0.000003985 22 1 0.000008755 -0.000006364 0.000000773 23 1 0.000013453 -0.000012091 -0.000000798 24 1 0.000129270 0.000089770 -0.000006860 25 1 0.000027761 -0.000049782 0.000036448 26 6 0.000457060 0.000101563 -0.000563057 27 6 0.000051708 -0.000064915 -0.000465693 28 1 0.000003585 -0.000016709 -0.000002253 29 1 -0.000016668 -0.000000603 0.000001202 30 1 0.000034808 0.000053954 -0.000032824 31 1 0.000095586 0.000038611 -0.000010420 32 1 -0.000072784 -0.000154726 0.000003461 33 1 -0.000201929 -0.000215257 0.000148283 34 1 -0.000316977 -0.000367055 0.000091014 35 1 -0.000206889 0.000356699 -0.001192006 36 1 -0.000039080 -0.000043721 0.000026076 37 1 0.000016256 0.000004735 -0.000008204 38 1 0.000042285 0.000205753 0.000188392 39 8 -0.000357307 0.000168709 0.000079069 40 8 -0.000303414 0.000041548 0.000160381 41 6 -0.000087332 0.000107902 0.000045454 42 6 -0.000022152 0.000094594 0.000066444 43 1 0.000012792 0.000042999 -0.000004158 44 1 -0.000016575 0.000003909 -0.000001862 45 1 0.000007708 0.000014402 -0.000016980 46 1 -0.000017787 -0.000004963 -0.000011124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541992 RMS 0.000308327 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 22:19:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.224582 -0.152722 0.569063 2 6 2.052387 1.646862 0.626683 3 6 2.979209 2.488053 0.012437 4 6 0.956588 2.193138 1.287611 5 6 2.813382 3.863322 0.064956 6 6 0.788283 3.571293 1.333722 7 6 1.716513 4.404775 0.725555 8 8 1.167545 -0.849473 1.351843 9 14 -1.390406 -0.957718 -0.220155 10 1 -0.487229 0.199858 -0.329575 11 6 3.920606 -0.612962 1.037217 12 6 2.373058 -0.678111 -1.177123 13 6 -3.056933 -0.281328 -0.692995 14 6 -4.246259 -0.866190 -0.249505 15 6 -3.135081 0.902951 -1.428529 16 6 -5.474061 -0.286593 -0.534048 17 6 -4.360947 1.484009 -1.724439 18 6 -5.531069 0.889456 -1.272455 19 1 -4.206616 -1.773252 0.342679 20 1 -2.224175 1.389830 -1.762810 21 1 -6.387655 -0.744747 -0.175939 22 1 -4.404846 2.403608 -2.294491 23 1 -6.488871 1.345584 -1.490396 24 1 1.638840 -1.477853 -1.305216 25 1 2.118693 0.121042 -1.872493 26 6 4.268093 -1.715670 0.031998 27 6 3.811488 -1.198988 -1.336930 28 1 1.586611 5.478888 0.764448 29 1 3.834247 2.073615 -0.511562 30 1 0.246124 1.527607 1.763385 31 1 5.330929 -1.955371 0.043668 32 1 3.720165 -2.627299 0.284554 33 1 4.469123 -0.381622 -1.645233 34 1 4.594558 0.239356 0.917041 35 1 3.944256 -0.929426 2.080959 36 1 3.536517 4.513680 -0.410312 37 1 -0.066114 3.993448 1.847157 38 1 3.869248 -1.970788 -2.104825 39 8 -0.763647 -2.206027 -1.112394 40 8 -1.608986 -1.789481 1.185710 41 6 -0.835270 -3.417975 -0.359406 42 6 -0.906472 -3.029110 1.123638 43 1 -1.727196 -3.974115 -0.662671 44 1 0.045279 -4.024738 -0.574742 45 1 -1.453921 -3.774518 1.701827 46 1 0.090161 -2.891200 1.541998 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 8.82567 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. Point Number 34 in FORWARD 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 22:19:37 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.231705 -0.153916 0.572822 2 6 0 2.056976 1.645525 0.628627 3 6 0 2.979395 2.488048 0.009681 4 6 0 0.962520 2.190078 1.293318 5 6 0 2.810411 3.862987 0.060806 6 6 0 0.791059 3.567904 1.338162 7 6 0 1.714817 4.402771 0.724926 8 8 0 1.179012 -0.850333 1.362763 9 14 0 -1.397253 -0.956279 -0.219131 10 1 0 -0.491057 0.196660 -0.324388 11 6 0 3.932790 -0.609504 1.032856 12 6 0 2.372204 -0.681445 -1.173830 13 6 0 -3.062131 -0.280021 -0.693951 14 6 0 -4.251875 -0.866853 -0.254229 15 6 0 -3.139784 0.904506 -1.429204 16 6 0 -5.479584 -0.288605 -0.541593 17 6 0 -4.365585 1.484266 -1.727750 18 6 0 -5.536132 0.888022 -1.279127 19 1 0 -4.212496 -1.774193 0.337507 20 1 0 -2.228632 1.392552 -1.761172 21 1 0 -6.393266 -0.748178 -0.185733 22 1 0 -4.408875 2.404211 -2.297225 23 1 0 -6.493844 1.343298 -1.498788 24 1 0 1.639841 -1.482713 -1.298607 25 1 0 2.113341 0.116700 -1.868486 26 6 0 4.275766 -1.713850 0.026501 27 6 0 3.811232 -1.198233 -1.339721 28 1 0 1.582679 5.476647 0.762767 29 1 0 3.833481 2.074880 -0.516837 30 1 0 0.254955 1.523656 1.771881 31 1 0 5.339471 -1.951334 0.032454 32 1 0 3.730425 -2.626307 0.283422 33 1 0 4.463912 -0.378470 -1.646742 34 1 0 4.604159 0.243087 0.910131 35 1 0 3.956638 -0.925257 2.073573 36 1 0 3.530462 4.514283 -0.417690 37 1 0 -0.062488 3.988913 1.853932 38 1 0 3.870969 -1.967187 -2.108358 39 8 0 -0.768420 -2.203815 -1.111395 40 8 0 -1.612396 -1.788316 1.187355 41 6 0 -0.837773 -3.415745 -0.358584 42 6 0 -0.907673 -3.026999 1.124437 43 1 0 -1.729430 -3.972351 -0.660859 44 1 0 0.042856 -4.021661 -0.575056 45 1 0 -1.453204 -3.773159 1.703345 46 1 0 0.089173 -2.887112 1.541396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808765 0.000000 3 C 2.802881 1.394201 0.000000 4 C 2.761205 1.391469 2.409211 0.000000 5 C 4.090546 2.409818 1.386228 2.780722 0.000000 6 C 4.063637 2.408635 2.778446 1.389177 2.407590 7 C 4.588431 2.780063 2.403517 2.405209 1.390233 8 O 1.489015 2.745739 4.027033 3.048900 5.154798 9 Si 3.800041 4.406788 5.574118 4.213739 6.403759 10 H 2.888135 3.082195 4.172062 2.950183 4.948740 11 C 1.820132 2.960951 3.398629 4.089988 4.712515 12 C 1.829977 2.960238 3.437305 4.039761 4.729505 13 C 5.444751 5.626917 6.682615 5.123323 7.226405 14 C 6.574884 6.847852 7.975981 6.239362 8.505675 15 C 5.829345 5.638271 6.482465 5.088587 6.810107 16 C 7.792563 7.868291 8.920091 7.142231 9.290996 17 C 7.176386 6.843085 7.614130 6.165527 7.768666 18 C 8.053238 7.865661 8.759869 7.109522 8.961619 19 H 6.648940 7.147413 8.366449 6.588612 9.009750 20 H 5.266279 4.913407 5.608883 4.488809 5.900391 21 H 8.678634 8.820408 9.917566 8.057824 10.297150 22 H 7.673232 7.137468 7.740502 6.464498 7.733462 23 H 9.092218 8.816675 9.660651 8.006888 9.764749 24 H 2.370285 3.697851 4.390098 4.546013 5.638683 25 H 2.459111 2.928491 3.146562 3.952251 4.271153 26 C 2.628696 4.070747 4.397364 5.274758 5.766243 27 C 2.691342 3.877985 4.012669 5.150603 5.345940 28 H 5.671027 3.862699 3.383737 3.386387 2.145687 29 H 2.953061 2.156943 1.085077 3.395931 2.139549 30 H 2.856489 2.137560 3.384963 1.083415 3.864013 31 H 3.630553 4.905872 5.027782 6.156197 6.340605 32 H 2.905621 4.600886 5.176448 5.646128 6.557967 33 H 3.155889 3.881650 3.628286 5.244153 4.862073 34 H 2.428976 2.921338 2.913850 4.147185 4.128264 35 H 2.413010 3.507921 4.106740 4.390769 5.319056 36 H 4.945701 3.390532 2.142883 3.863134 1.082413 37 H 4.905874 3.388948 3.860947 2.144933 3.388910 38 H 3.628204 4.881941 5.012995 6.108464 6.310388 39 O 4.004925 5.082122 6.108724 5.299537 7.140601 40 O 4.222089 5.056455 6.384258 4.740152 7.264129 41 C 4.574794 5.913595 7.039969 6.115152 8.152612 42 C 4.291222 5.555849 6.838693 5.544731 7.901099 43 H 5.638529 6.896389 8.022432 7.002923 9.084244 44 H 4.590004 6.133721 7.165298 6.551512 8.380416 45 H 5.287302 6.545114 7.856154 6.447018 8.898712 46 H 3.605405 5.024958 6.292208 5.157726 7.427054 6 7 8 9 10 6 C 0.000000 7 C 1.387944 0.000000 8 O 4.435304 5.318742 0.000000 9 Si 5.261378 6.268623 3.025021 0.000000 10 H 3.971546 4.863981 2.594572 1.470217 0.000000 11 C 5.235878 5.489729 2.783905 5.486081 4.697067 12 C 5.183346 5.466871 2.808297 3.898178 3.113018 13 C 5.812321 6.838200 4.747907 1.858654 2.640875 14 C 6.901736 8.020541 5.666521 2.856238 3.908929 15 C 5.495774 6.359661 5.433833 2.821916 2.955912 16 C 7.597835 8.681732 6.948310 4.149120 5.016777 17 C 6.350775 7.176669 6.763444 4.128340 4.317328 18 C 7.352912 8.303369 7.422575 4.653532 5.180954 19 H 7.387481 8.569598 5.565342 2.984028 4.262801 20 H 4.843197 5.549134 5.138242 2.930202 2.552189 21 H 8.518530 9.648968 7.729662 5.000457 5.978964 22 H 6.450545 7.115282 7.430481 4.968021 4.910668 23 H 8.128159 9.038107 8.477807 5.735923 6.223137 24 H 5.760356 6.224084 2.774015 3.265937 2.882728 25 H 4.893038 5.025436 3.499870 4.024416 3.028782 26 C 6.462240 6.667781 3.481543 5.728647 5.147405 27 C 6.245683 6.326845 3.788540 5.333158 4.635334 28 H 2.145004 1.082637 6.368172 7.157280 5.775859 29 H 3.863479 3.383753 4.374468 6.052862 4.718727 30 H 2.157421 3.393613 2.580132 3.583853 2.590714 31 H 7.270137 7.347943 4.504591 6.814461 6.223847 32 H 6.936901 7.325677 3.290710 5.416146 5.114635 33 H 6.162253 6.003549 4.479994 6.060132 5.160535 34 H 5.077139 5.068093 3.623820 6.223396 5.242845 35 H 5.545287 5.935697 2.868113 5.824226 5.175994 36 H 3.388654 2.148156 6.121963 7.365382 5.901118 37 H 1.082503 2.145868 5.020047 5.525768 4.394307 38 H 7.211211 7.297455 4.532403 5.687291 5.185755 39 O 6.461040 7.292840 3.427224 1.657683 2.541376 40 O 5.872685 7.043703 2.950007 1.648264 2.735489 41 C 7.369083 8.295715 3.689416 2.526151 3.629167 42 C 6.813524 7.889141 3.024720 2.516495 3.558742 43 H 8.197828 9.161108 4.722402 3.066293 4.362044 44 H 7.862678 8.686568 3.886298 3.405461 4.259358 45 H 7.685133 8.822669 3.948097 3.410844 4.560361 46 H 6.496244 7.513437 2.316923 3.006166 3.650681 11 12 13 14 15 11 C 0.000000 12 C 2.703713 0.000000 13 C 7.212443 5.470230 0.000000 14 C 8.289243 6.690176 1.397575 0.000000 15 C 7.640371 5.741295 1.396328 2.398963 0.000000 16 C 9.548541 7.886990 2.422264 1.387162 2.772369 17 C 8.992655 7.098939 2.424963 2.777041 1.388467 18 C 9.861456 8.063256 2.797756 2.404022 2.401099 19 H 8.257463 6.843721 2.149371 1.083959 3.383402 20 H 7.055348 5.080760 2.152018 3.386635 1.085629 21 H 10.398635 8.821239 3.402046 2.145771 3.855221 22 H 9.473927 7.534343 3.404308 3.859837 2.147829 23 H 10.905840 9.100109 3.880668 3.385280 3.383356 24 H 3.384646 1.092683 4.890871 6.015174 5.344220 25 H 3.500792 1.089308 5.321882 6.639968 5.330003 26 C 1.532959 2.475924 7.511301 8.574198 7.997827 27 C 2.447549 1.537983 6.964427 8.142591 7.262654 28 H 6.529717 6.503526 7.538933 8.678496 6.928987 29 H 3.101182 3.188149 7.288785 8.607888 7.129419 30 H 4.315437 4.245282 4.509616 5.489187 4.706862 31 H 2.186335 3.445637 8.596968 9.656718 9.065871 32 H 2.161041 2.784033 7.252526 8.191572 7.911985 33 H 2.741480 2.165799 7.586753 8.839828 7.714243 34 H 1.092112 3.190497 7.849759 9.000946 8.116564 35 H 1.087824 3.621533 7.572228 8.532394 8.122603 36 H 5.340332 5.376699 8.156222 9.462986 7.651525 37 H 6.146694 6.075138 5.806321 6.750834 5.455483 38 H 3.422623 2.184668 7.274266 8.404113 7.606479 39 O 5.407496 3.490706 3.022640 3.828402 3.922503 40 O 5.671204 4.762079 2.813538 3.145490 4.053466 41 C 5.706957 4.294761 3.859145 4.261905 5.010993 42 C 5.411354 4.641255 3.936256 4.213151 5.192315 43 H 6.799863 5.283617 3.925619 4.021466 5.134509 44 H 5.418466 4.115998 4.863635 5.338582 5.926710 45 H 6.282292 5.698296 4.531852 4.484559 5.876901 46 H 4.496610 4.177278 4.660946 5.113747 5.798879 16 17 18 19 20 16 C 0.000000 17 C 2.406457 0.000000 18 C 1.389822 1.388146 0.000000 19 H 2.141331 3.860865 3.384214 0.000000 20 H 3.857765 2.139182 3.380307 4.285842 0.000000 21 H 1.082894 3.387199 2.146472 2.466220 4.940538 22 H 3.388203 1.082808 2.146173 4.943626 2.462574 23 H 2.146638 2.145176 1.082931 4.277298 4.273559 24 H 7.258455 6.712099 7.557470 6.083723 4.842127 25 H 7.718641 6.623181 7.710818 6.961185 4.526813 26 C 9.875267 9.379674 10.234634 8.494172 7.426486 27 C 9.369295 8.614332 9.577544 8.217362 6.585571 28 H 9.209508 7.584433 8.712191 9.291909 6.129942 29 H 9.608322 8.309020 9.475197 8.960079 6.226006 30 H 6.443709 5.796409 6.576425 5.735099 4.320631 31 H 10.961119 10.444605 11.316401 9.558479 8.466099 32 H 9.537807 9.299839 10.033003 7.988681 7.472747 33 H 10.005126 9.024210 10.086626 9.009182 6.923854 34 H 10.201571 9.431609 10.393954 9.062600 7.425911 35 H 9.812579 9.461250 10.229431 8.394604 7.637740 36 H 10.210975 8.558319 9.802804 10.003432 6.687100 37 H 7.306204 6.133379 7.027969 7.261921 4.949974 38 H 9.628355 8.938580 9.865769 8.447598 6.972339 39 O 5.117399 5.188587 5.684951 3.761058 3.935516 40 O 4.493722 5.175682 5.351824 2.735500 4.380808 41 C 5.599903 6.191138 6.437732 3.816805 5.198217 42 C 5.583621 6.359532 6.521284 3.620862 5.440965 43 H 5.258123 6.153230 6.204551 3.463272 5.499279 44 H 6.665896 7.146908 7.464973 4.898154 5.990011 45 H 5.778719 6.920614 6.876922 3.670841 6.268073 46 H 6.488616 7.045647 7.338327 4.603509 5.881726 21 22 23 24 25 21 H 0.000000 22 H 4.281795 0.000000 23 H 2.471539 2.471868 0.000000 24 H 8.143024 7.258952 8.612969 0.000000 25 H 8.714473 6.925015 8.702003 1.762692 0.000000 26 C 10.714747 9.888433 11.298546 2.959296 3.408514 27 C 10.279398 9.025773 10.615049 2.190333 2.211668 28 H 10.161879 7.396089 9.350370 7.258458 5.994508 29 H 10.614407 8.438879 10.399667 4.252022 2.936036 30 H 7.293307 6.251745 7.501739 4.514871 4.322661 31 H 11.796283 10.928331 12.378475 3.959620 4.277645 32 H 10.307114 9.910301 11.111692 2.860274 3.843144 33 H 10.961275 9.321631 11.093187 3.052200 2.412374 34 H 11.096255 9.807771 11.409602 4.079716 3.733746 35 H 10.595109 10.008549 11.274780 4.129153 4.474734 36 H 11.235109 8.427226 10.569325 6.349364 4.842704 37 H 8.165722 6.215662 7.720255 6.540269 5.795228 38 H 10.513657 9.364860 10.897717 2.422466 2.736673 39 O 5.883419 5.991078 6.746300 2.520864 3.776575 40 O 5.081729 6.126979 6.391471 4.104930 5.181541 41 C 6.165168 7.098098 7.479285 3.280065 4.844279 42 C 6.082870 7.311924 7.562150 3.840025 5.288379 43 H 5.689674 7.107578 7.187342 4.237572 5.739825 44 H 7.231247 8.004725 8.506734 3.085474 4.804779 45 H 6.092892 7.930981 7.863831 4.881065 6.372536 46 H 7.041309 7.935083 8.394951 3.527397 4.974679 26 27 28 29 30 26 C 0.000000 27 C 1.532388 0.000000 28 H 7.713498 7.344449 0.000000 29 H 3.852961 3.375042 4.274987 0.000000 30 H 5.449286 5.453242 4.290372 4.283447 0.000000 31 H 1.089909 2.187587 8.355940 4.333604 6.399489 32 H 1.093610 2.163450 8.396455 4.769927 5.613965 33 H 2.149042 1.091909 6.956266 2.773636 5.746337 34 H 2.172152 2.787107 6.044932 2.446558 4.614980 35 H 2.216806 3.427278 6.952573 3.965629 4.448668 36 H 6.288276 5.793256 2.472546 2.460150 4.946414 37 H 7.394691 7.218837 2.471956 4.945972 2.486964 38 H 2.187615 1.088881 8.300018 4.344267 6.349630 39 O 5.194100 4.694309 8.248009 6.311753 4.822304 40 O 6.001964 6.012491 7.947859 6.891018 3.846795 41 C 5.403056 5.243399 9.283892 7.210591 5.489136 42 C 5.458742 5.628900 8.868182 7.155522 4.741240 43 H 6.452571 6.233420 10.113374 8.218012 6.329463 44 H 4.858537 4.770442 9.714869 7.179139 6.025251 45 H 6.314559 6.603391 9.780602 8.190104 5.565856 46 H 4.604238 5.000687 8.531664 6.548094 4.419897 31 32 33 34 35 31 H 0.000000 32 H 1.762839 0.000000 33 H 2.461748 3.052263 0.000000 34 H 2.475173 3.064245 2.635071 0.000000 35 H 2.670435 2.479796 3.794345 1.771415 0.000000 36 H 6.728992 7.177714 5.130393 4.599896 5.998051 37 H 8.233193 7.785489 7.198407 6.058017 6.352219 38 H 2.596118 2.484915 1.757468 3.812368 4.310627 39 O 6.219201 4.729019 5.567385 6.240072 5.839940 40 O 7.049030 5.483162 6.851372 6.545915 5.704769 41 C 6.360483 4.680151 6.244378 6.679169 5.924887 42 C 6.432440 4.730731 6.599096 6.412462 5.383279 43 H 7.384752 5.702063 7.228101 7.768672 7.006659 44 H 5.719218 4.035116 5.828129 6.418671 5.649835 45 H 7.228510 5.495586 7.599952 7.311023 6.124868 46 H 5.542401 3.861248 5.966226 5.530076 4.369139 36 37 38 39 40 36 H 0.000000 37 H 4.283173 0.000000 38 H 6.706993 8.163758 0.000000 39 O 8.005901 6.902274 4.751195 0.000000 40 O 8.291436 6.018548 6.400079 2.483785 0.000000 41 C 9.053746 7.766933 5.228028 1.428394 2.374551 42 C 8.885164 7.104190 5.865968 2.386623 1.426509 43 H 9.987420 8.513788 6.122125 2.062582 2.863494 44 H 9.222283 8.371402 4.607204 2.061648 3.291471 45 H 9.900374 7.887111 6.792454 3.294622 2.056985 46 H 8.394113 6.884795 5.335630 2.870481 2.056219 41 42 43 44 45 41 C 0.000000 42 C 1.534718 0.000000 43 H 1.093725 2.180884 0.000000 44 H 1.090643 2.186580 1.775048 0.000000 45 H 2.181296 1.090639 2.388606 2.736980 0.000000 46 H 2.179129 1.089552 3.055321 2.401814 1.786122 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): 0.3048762 0.1519790 0.1142974 Leave Link 202 at Mon Mar 12 22:19:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2263.1319088280 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034209981 Hartrees. Nuclear repulsion after empirical dispersion term = 2263.1284878299 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3771 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 = 260 GePol: Fraction of low-weight points (<1% of avg) = 6.89% GePol: Cavity surface area = 413.450 Ang**2 GePol: Cavity volume = 524.363 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0089067214 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2263.1195811086 Hartrees. Leave Link 301 at Mon Mar 12 22:19:38 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= 51003 LenP2D= 108310. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.34D-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 22:19:42 2018, MaxMem= 3087007744 cpu: 40.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 22:19:42 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000030 0.000033 -0.000204 Rot= 1.000000 0.000008 -0.000032 -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= -1555.76379447054 Leave Link 401 at Mon Mar 12 22:19:52 2018, MaxMem= 3087007744 cpu: 114.6 (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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3570. Iteration 1 A*A^-1 deviation from orthogonality is 8.77D-15 for 2455 391. Iteration 1 A^-1*A deviation from unit magnitude is 2.70D-14 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-07 for 2433 2418. Iteration 2 A*A^-1 deviation from unit magnitude is 2.60D-14 for 1835. Iteration 2 A*A^-1 deviation from orthogonality is 1.05D-14 for 2327 1128. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 2607. Iteration 2 A^-1*A deviation from orthogonality is 8.31D-16 for 1827 1727. E= -1556.37620732946 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37620732946 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-05 BMatP= 8.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=9.83D-04 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 E= -1556.37631927568 Delta-E= -0.000111946225 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37631927568 IErMin= 2 ErrMin= 6.34D-05 ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 8.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-01 0.108D+01 Coeff: -0.802D-01 0.108D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=2.86D-04 DE=-1.12D-04 OVMax= 5.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 1.11D+00 E= -1556.37632419595 Delta-E= -0.000004920268 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37632419595 IErMin= 3 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.491D+00 0.567D+00 Coeff: -0.581D-01 0.491D+00 0.567D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.35D-04 DE=-4.92D-06 OVMax= 2.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.14D+00 8.03D-01 E= -1556.37632565221 Delta-E= -0.000001456262 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37632565221 IErMin= 4 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-02-0.750D-02 0.239D+00 0.776D+00 Coeff: -0.835D-02-0.750D-02 0.239D+00 0.776D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=1.21D-04 DE=-1.46D-06 OVMax= 9.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.92D-07 CP: 1.00D+00 1.14D+00 9.19D-01 7.46D-01 E= -1556.37632584155 Delta-E= -0.000000189337 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37632584155 IErMin= 5 ErrMin= 4.41D-06 ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.542D-01 0.604D-01 0.377D+00 0.615D+00 Coeff: 0.174D-02-0.542D-01 0.604D-01 0.377D+00 0.615D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=3.06D-05 DE=-1.89D-07 OVMax= 2.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.14D+00 9.33D-01 8.56D-01 8.10D-01 E= -1556.37632586967 Delta-E= -0.000000028120 Rises=F Damp=F DIIS: error= 9.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37632586967 IErMin= 6 ErrMin= 9.51D-07 ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.187D-01 0.114D-02 0.632D-01 0.203D+00 0.750D+00 Coeff: 0.128D-02-0.187D-01 0.114D-02 0.632D-01 0.203D+00 0.750D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=5.57D-06 DE=-2.81D-08 OVMax= 9.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 1.00D+00 1.14D+00 9.42D-01 8.60D-01 8.48D-01 CP: 9.57D-01 E= -1556.37632587114 Delta-E= -0.000000001471 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37632587114 IErMin= 7 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.181D-02-0.697D-02-0.189D-01 0.155D-01 0.342D+00 Coeff-Com: 0.670D+00 Coeff: 0.381D-03-0.181D-02-0.697D-02-0.189D-01 0.155D-01 0.342D+00 Coeff: 0.670D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=1.28D-06 DE=-1.47D-09 OVMax= 4.19D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.14D+00 9.42D-01 8.60D-01 8.63D-01 CP: 1.05D+00 8.79D-01 E= -1556.37632587155 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37632587155 IErMin= 8 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-05 0.182D-02-0.306D-02-0.164D-01-0.194D-01 0.457D-01 Coeff-Com: 0.272D+00 0.720D+00 Coeff: -0.815D-05 0.182D-02-0.306D-02-0.164D-01-0.194D-01 0.457D-01 Coeff: 0.272D+00 0.720D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=6.11D-07 DE=-4.07D-10 OVMax= 1.33D-06 Error on total polarization charges = 0.01637 SCF Done: E(RM062X) = -1556.37632587 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0036 KE= 1.550767871551D+03 PE=-8.185143874354D+03 EE= 2.814880095823D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.59 (included in total energy above) Leave Link 502 at Mon Mar 12 22:38:16 2018, MaxMem= 3087007744 cpu: 13181.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 22:38:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.42983801D+02 Leave Link 801 at Mon Mar 12 22:38:17 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 22:38:17 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 22:38:17 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 22:38:18 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 22:38:18 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 51003 LenP2D= 108310. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 291 Leave Link 701 at Mon Mar 12 22:38:43 2018, MaxMem= 3087007744 cpu: 306.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 22:38:44 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 22:44:02 2018, MaxMem= 3087007744 cpu: 3823.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.62007935D+00 6.38042205D-01-7.59238164D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000979180 -0.000255060 0.000656464 2 6 0.000225896 -0.000056016 0.000124255 3 6 -0.000021959 -0.000028567 -0.000158079 4 6 0.000358605 -0.000113662 0.000276611 5 6 -0.000198760 -0.000028818 -0.000220932 6 6 0.000210217 -0.000152984 0.000207875 7 6 -0.000127145 -0.000154303 -0.000018162 8 8 0.001108175 0.000065850 0.000502836 9 14 -0.000558557 -0.000157493 0.000342438 10 1 0.000149095 0.000280873 0.000014973 11 6 0.000099425 0.000081725 -0.001127945 12 6 0.000009899 -0.000211204 0.000335190 13 6 -0.000403193 0.000081993 -0.000104945 14 6 -0.000283583 -0.000038410 -0.000257579 15 6 -0.000235002 0.000081250 -0.000017086 16 6 -0.000329438 -0.000101649 -0.000419124 17 6 -0.000278871 0.000012116 -0.000180827 18 6 -0.000270747 -0.000099485 -0.000372628 19 1 -0.000012381 -0.000011344 -0.000008481 20 1 -0.000013661 0.000000169 0.000012852 21 1 -0.000028833 -0.000008359 -0.000027536 22 1 -0.000018325 0.000006386 -0.000009725 23 1 -0.000038144 0.000007034 -0.000029066 24 1 -0.000123641 -0.000115406 0.000019082 25 1 -0.000029208 0.000020699 -0.000015359 26 6 0.000567103 0.000252086 -0.000068275 27 6 -0.000263452 0.000082447 0.000390882 28 1 -0.000016916 -0.000016859 0.000001309 29 1 -0.000011801 0.000003143 -0.000013024 30 1 0.000025236 -0.000023449 0.000030645 31 1 -0.000115062 -0.000001035 -0.000022690 32 1 0.000081977 0.000095148 -0.000029084 33 1 0.000402775 0.000517491 -0.000312367 34 1 0.000069985 0.000062468 -0.000000359 35 1 0.000204704 -0.000215050 0.000785140 36 1 -0.000029835 -0.000003121 -0.000019285 37 1 0.000018226 -0.000010981 0.000017113 38 1 -0.000107291 -0.000445017 -0.000439129 39 8 -0.000427063 0.000270199 0.000001786 40 8 -0.000326562 0.000096649 0.000022265 41 6 -0.000146266 0.000202086 0.000106855 42 6 -0.000101727 0.000178857 0.000027158 43 1 -0.000115585 -0.000098856 -0.000018926 44 1 0.000085647 -0.000055620 -0.000011621 45 1 0.000006172 -0.000010992 0.000013676 46 1 0.000030689 0.000015068 0.000012826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127945 RMS 0.000260587 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 22:44:03 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 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 2.231705 -0.153916 0.572822 2 6 2.056976 1.645525 0.628627 3 6 2.979395 2.488048 0.009681 4 6 0.962520 2.190078 1.293318 5 6 2.810411 3.862987 0.060806 6 6 0.791059 3.567904 1.338162 7 6 1.714817 4.402771 0.724926 8 8 1.179012 -0.850333 1.362763 9 14 -1.397253 -0.956279 -0.219131 10 1 -0.491057 0.196660 -0.324388 11 6 3.932790 -0.609504 1.032856 12 6 2.372204 -0.681445 -1.173830 13 6 -3.062131 -0.280021 -0.693951 14 6 -4.251875 -0.866853 -0.254229 15 6 -3.139784 0.904506 -1.429204 16 6 -5.479584 -0.288605 -0.541593 17 6 -4.365585 1.484266 -1.727750 18 6 -5.536132 0.888022 -1.279127 19 1 -4.212496 -1.774193 0.337507 20 1 -2.228632 1.392552 -1.761172 21 1 -6.393266 -0.748178 -0.185733 22 1 -4.408875 2.404211 -2.297225 23 1 -6.493844 1.343298 -1.498788 24 1 1.639841 -1.482713 -1.298607 25 1 2.113341 0.116700 -1.868486 26 6 4.275766 -1.713850 0.026501 27 6 3.811232 -1.198233 -1.339721 28 1 1.582679 5.476647 0.762767 29 1 3.833481 2.074880 -0.516837 30 1 0.254955 1.523656 1.771881 31 1 5.339471 -1.951334 0.032454 32 1 3.730425 -2.626307 0.283422 33 1 4.463912 -0.378470 -1.646742 34 1 4.604159 0.243087 0.910131 35 1 3.956638 -0.925257 2.073573 36 1 3.530462 4.514283 -0.417690 37 1 -0.062488 3.988913 1.853932 38 1 3.870969 -1.967187 -2.108358 39 8 -0.768420 -2.203815 -1.111395 40 8 -1.612396 -1.788316 1.187355 41 6 -0.837773 -3.415745 -0.358584 42 6 -0.907673 -3.026999 1.124437 43 1 -1.729430 -3.972351 -0.660859 44 1 0.042856 -4.021661 -0.575056 45 1 -1.453204 -3.773159 1.703345 46 1 0.089173 -2.887112 1.541396 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26503 NET REACTION COORDINATE UP TO THIS POINT = 9.09070 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. Point Number 35 in FORWARD 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 22:44:03 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.238588 -0.155104 0.577059 2 6 0 2.061453 1.644087 0.631114 3 6 0 2.979224 2.487657 0.006732 4 6 0 0.968591 2.187219 1.299400 5 6 0 2.807142 3.862253 0.056407 6 6 0 0.794082 3.564619 1.342814 7 6 0 1.713193 4.400542 0.724387 8 8 0 1.189805 -0.851460 1.371234 9 14 0 -1.401450 -0.954468 -0.216812 10 1 0 -0.493845 0.200109 -0.314714 11 6 0 3.942136 -0.607077 1.028396 12 6 0 2.371073 -0.685117 -1.168913 13 6 0 -3.066966 -0.278759 -0.694987 14 6 0 -4.257301 -0.867564 -0.259163 15 6 0 -3.144473 0.906229 -1.429548 16 6 0 -5.485136 -0.290813 -0.549504 17 6 0 -4.370353 1.484441 -1.731139 18 6 0 -5.541371 0.886273 -1.286301 19 1 0 -4.218556 -1.775500 0.331749 20 1 0 -2.233179 1.395968 -1.758615 21 1 0 -6.399213 -0.752170 -0.196863 22 1 0 -4.413371 2.404701 -2.300143 23 1 0 -6.499145 1.340264 -1.508536 24 1 0 1.639525 -1.488820 -1.287237 25 1 0 2.105258 0.110725 -1.863914 26 6 0 4.285093 -1.709531 0.021353 27 6 0 3.810581 -1.198719 -1.343839 28 1 0 1.578663 5.474110 0.761167 29 1 0 3.831827 2.075693 -0.523144 30 1 0 0.264724 1.519683 1.782026 31 1 0 5.349139 -1.943744 0.022459 32 1 0 3.744688 -2.623703 0.281230 33 1 0 4.461001 -0.378188 -1.664010 34 1 0 4.609884 0.247998 0.901915 35 1 0 3.977005 -0.922351 2.071586 36 1 0 3.523422 4.514508 -0.426476 37 1 0 -0.058145 3.984384 1.861761 38 1 0 3.861709 -1.973499 -2.110888 39 8 0 -0.774083 -2.200992 -1.110980 40 8 0 -1.616697 -1.787284 1.188691 41 6 0 -0.840179 -3.413231 -0.357787 42 6 0 -0.909168 -3.024422 1.125233 43 1 0 -1.731098 -3.972362 -0.659080 44 1 0 0.041921 -4.017323 -0.575008 45 1 0 -1.452033 -3.771839 1.705105 46 1 0 0.088017 -2.881982 1.540794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808697 0.000000 3 C 2.803213 1.394191 0.000000 4 C 2.760642 1.391383 2.409129 0.000000 5 C 4.090659 2.409689 1.386215 2.780475 0.000000 6 C 4.063166 2.408566 2.778454 1.389090 2.407454 7 C 4.588208 2.779933 2.403537 2.404968 1.390207 8 O 1.488480 2.745051 4.026611 3.047567 5.153992 9 Si 3.810393 4.411708 5.575707 4.217368 6.402164 10 H 2.896140 3.083701 4.171141 2.948336 4.944244 11 C 1.819357 2.960159 3.398291 4.089438 4.712525 12 C 1.829449 2.959924 3.437803 4.038544 4.729708 13 C 5.457316 5.635296 6.685946 5.132674 7.226182 14 C 6.588129 6.857670 7.980947 6.250661 8.507473 15 C 5.842110 5.647338 6.485636 5.099547 6.809395 16 C 7.806631 7.879639 8.926068 7.156093 9.293920 17 C 7.189853 6.853748 7.618591 6.179189 7.769539 18 C 8.067487 7.877417 8.765666 7.124459 8.964206 19 H 6.661875 7.156934 8.371869 6.598937 9.012241 20 H 5.278059 4.921000 5.610471 4.497651 5.897601 21 H 8.692932 8.832354 9.924365 8.072382 10.301166 22 H 7.686317 7.148017 7.744612 6.478389 7.733925 23 H 9.106801 8.829171 9.667060 8.023025 9.768135 24 H 2.369235 3.697728 4.391073 4.544678 5.639387 25 H 2.459023 2.928870 3.148482 3.950999 4.272497 26 C 2.629302 4.069783 4.395668 5.274206 5.764577 27 C 2.692609 3.878328 4.013049 5.150552 5.346121 28 H 5.670754 3.862522 3.383732 3.386080 2.145677 29 H 2.953864 2.157039 1.085087 3.395913 2.139546 30 H 2.855345 2.137361 3.384842 1.083494 3.863843 31 H 3.630750 4.904271 5.025342 6.155050 6.338179 32 H 2.906860 4.601057 5.175644 5.646977 6.557222 33 H 3.164060 3.887804 3.633196 5.249766 4.865843 34 H 2.427152 2.918372 2.911439 4.144585 4.126452 35 H 2.417513 3.511538 4.109421 4.395025 5.321838 36 H 4.946024 3.390452 2.142882 3.862912 1.082438 37 H 4.905181 3.388832 3.860950 2.144817 3.388818 38 H 3.628518 4.883279 5.016474 6.108336 6.313896 39 O 4.013891 5.085252 6.109012 5.301249 7.137990 40 O 4.230996 5.061026 6.387068 4.742640 7.264274 41 C 4.579098 5.913870 7.038551 6.114160 8.149059 42 C 4.294398 5.555513 6.837665 5.542338 7.898078 43 H 5.644281 6.898735 8.022611 7.004598 9.082331 44 H 4.590135 6.130644 7.161071 6.547401 8.374536 45 H 5.289040 6.544486 7.855050 6.444717 8.895961 46 H 3.604109 5.020684 6.288517 5.150774 7.421708 6 7 8 9 10 6 C 0.000000 7 C 1.387797 0.000000 8 O 4.433865 5.317506 0.000000 9 Si 5.260698 6.266018 3.040906 0.000000 10 H 3.965613 4.857405 2.604400 1.471863 0.000000 11 C 5.235662 5.489705 2.784347 5.497740 4.704617 12 C 5.182271 5.466380 2.806316 3.900126 3.117858 13 C 5.816518 6.838157 4.766273 1.859886 2.644782 14 C 6.908477 8.022911 5.685897 2.857486 3.912366 15 C 5.501386 6.359762 5.451589 2.823305 2.960961 16 C 7.607483 8.686054 6.968386 4.150616 5.020868 17 C 6.359852 7.179330 6.782073 4.129872 4.322393 18 C 7.363678 8.307926 7.442509 4.655220 5.185780 19 H 7.393623 8.572240 5.584331 2.985146 4.265491 20 H 4.846259 5.546766 5.154000 2.931464 2.557384 21 H 8.529289 9.654547 7.749967 5.001895 5.982817 22 H 6.460195 7.118001 7.448301 4.969502 4.915775 23 H 8.140585 9.043989 8.498041 5.737669 6.228065 24 H 5.759269 6.223876 2.770549 3.267854 2.889558 25 H 4.892001 5.025489 3.497148 4.018033 3.027103 26 C 6.461429 6.666477 3.484145 5.741395 5.157316 27 C 6.245539 6.326793 3.789548 5.338082 4.641541 28 H 2.144769 1.082590 6.366807 7.152911 5.767833 29 H 3.863495 3.383765 4.374605 6.054990 4.719396 30 H 2.157520 3.393524 2.578148 3.590671 2.590950 31 H 7.268697 7.345936 4.506922 6.826887 6.232998 32 H 6.937461 7.325529 3.294902 5.432967 5.127790 33 H 6.167091 6.007591 4.487473 6.065873 5.167739 34 H 5.074910 5.066158 3.622983 6.231663 5.246954 35 H 5.549325 5.939105 2.874718 5.845133 5.190650 36 H 3.388506 2.148117 6.121368 7.362610 5.896182 37 H 1.082497 2.145797 5.018305 5.524238 4.387211 38 H 7.211736 7.299541 4.530256 5.685666 5.188609 39 O 6.459297 7.289400 3.440855 1.657392 2.545164 40 O 5.871838 7.042224 2.964041 1.647833 2.733268 41 C 7.365680 8.291311 3.697705 2.525948 3.630155 42 C 6.809102 7.884639 3.031167 2.515578 3.555776 43 H 8.196963 9.158746 4.732217 3.067890 4.365649 44 H 7.856821 8.679978 3.889497 3.404806 4.259287 45 H 7.681139 8.818631 3.952137 3.410850 4.557868 46 H 6.488173 7.506188 2.316399 3.003831 3.644277 11 12 13 14 15 11 C 0.000000 12 C 2.702313 0.000000 13 C 7.225327 5.473755 0.000000 14 C 8.304001 6.693002 1.397688 0.000000 15 C 7.651903 5.746439 1.396346 2.398860 0.000000 16 C 9.563642 7.890448 2.422573 1.387270 2.772380 17 C 9.004830 7.104218 2.425140 2.776944 1.388549 18 C 9.875466 8.067826 2.798148 2.404120 2.401258 19 H 8.273296 6.845738 2.149554 1.083986 3.383414 20 H 7.064994 5.087023 2.152025 3.386591 1.085627 21 H 10.414693 8.824245 3.402370 2.145923 3.855274 22 H 9.484961 7.540248 3.404452 3.859750 2.147896 23 H 10.920097 9.104850 3.881102 3.385454 3.383556 24 H 3.382550 1.093207 4.895514 6.017927 5.351929 25 H 3.500689 1.089518 5.316953 6.634338 5.327399 26 C 1.532044 2.475808 7.524162 8.588369 8.009105 27 C 2.448438 1.538365 6.969073 8.147202 7.267112 28 H 6.529798 6.503015 7.536428 8.678501 6.926238 29 H 3.101081 3.189497 7.291523 8.611994 7.131478 30 H 4.314444 4.243335 4.524394 5.505825 4.723680 31 H 2.185920 3.445633 8.609165 9.670635 9.075909 32 H 2.159635 2.783496 7.269828 8.210231 7.927656 33 H 2.751484 2.169591 7.590729 8.844313 7.716731 34 H 1.092263 3.189248 7.858854 9.012189 8.123979 35 H 1.090347 3.624380 7.595108 8.557990 8.143531 36 H 5.340656 5.377287 8.153571 9.462259 7.647657 37 H 6.146402 6.073741 5.810710 6.758153 5.461976 38 H 3.424716 2.183859 7.272101 8.400613 7.605501 39 O 5.418507 3.491882 3.020818 3.825759 3.921104 40 O 5.684998 4.761867 2.815523 3.148803 4.055156 41 C 5.715465 4.290999 3.859689 4.262261 5.011604 42 C 5.421078 4.636317 3.938014 4.216466 5.193603 43 H 6.808693 5.281450 3.927917 4.022612 5.137304 44 H 5.423316 4.108682 4.863788 5.338918 5.926610 45 H 6.290526 5.692449 4.535422 4.490289 5.880027 46 H 4.504662 4.169061 4.661481 5.116592 5.798488 16 17 18 19 20 16 C 0.000000 17 C 2.406351 0.000000 18 C 1.389807 1.388153 0.000000 19 H 2.141291 3.860798 3.384222 0.000000 20 H 3.857772 2.139181 3.380385 4.285971 0.000000 21 H 1.082933 3.387138 2.146454 2.466151 4.940588 22 H 3.388098 1.082818 2.146132 4.943570 2.462526 23 H 2.146711 2.145250 1.082972 4.277350 4.273653 24 H 7.262249 6.719818 7.563486 6.084440 4.852013 25 H 7.713819 6.621047 7.707532 6.954812 4.526034 26 C 9.889186 9.390922 10.247319 8.509567 7.436416 27 C 9.373666 8.618412 9.581727 8.222366 6.590256 28 H 9.211376 7.584183 8.714083 9.292415 6.124597 29 H 9.612848 8.311714 9.479133 8.964998 6.226774 30 H 6.463344 5.816142 6.597468 5.749898 4.334855 31 H 10.974555 10.454477 11.328065 9.574172 8.474518 32 H 9.556263 9.315598 10.050273 8.008449 7.486897 33 H 10.008766 9.025891 10.089052 9.015001 6.925939 34 H 10.213049 9.439620 10.404021 9.075295 7.431270 35 H 9.838753 9.483235 10.254073 8.421527 7.655810 36 H 10.210796 8.555416 9.801727 10.003866 6.681194 37 H 7.317359 6.144411 7.040906 7.268165 4.953564 38 H 9.624597 8.936912 9.862867 8.443717 6.973167 39 O 5.114495 5.186538 5.682339 3.758578 3.935291 40 O 4.497285 5.178051 5.355050 2.739372 4.381753 41 C 5.600167 6.191560 6.438096 3.817205 5.199150 42 C 5.587203 6.361486 6.524288 3.625116 5.441455 43 H 5.259145 6.155621 6.206280 3.463436 5.502729 44 H 6.666025 7.146622 7.464873 4.898943 5.990052 45 H 5.785043 6.924799 6.882529 3.677652 6.270070 46 H 6.491805 7.046152 7.340451 4.607891 5.880043 21 22 23 24 25 21 H 0.000000 22 H 4.281728 0.000000 23 H 2.471589 2.471866 0.000000 24 H 8.145728 7.267946 8.619202 0.000000 25 H 8.709173 6.924244 8.699070 1.762955 0.000000 26 C 10.729331 9.898461 11.311127 2.959755 3.408701 27 C 10.283718 9.029537 10.619040 2.191083 2.212068 28 H 10.165180 7.395766 9.353674 7.258240 5.994518 29 H 10.619673 8.440928 10.403886 4.253913 2.939354 30 H 7.313370 6.271518 7.523957 4.512376 4.320371 31 H 11.810662 10.936639 12.389936 3.960240 4.278085 32 H 10.326178 9.924831 11.128901 2.860029 3.842717 33 H 10.965247 9.322211 11.095137 3.055518 2.414233 34 H 11.108910 9.814463 11.419889 4.078229 3.733872 35 H 10.622652 10.028943 11.299842 4.131149 4.478710 36 H 11.236072 8.423456 10.568753 6.350584 4.844658 37 H 8.178144 6.227748 7.735423 6.538672 5.793635 38 H 10.509123 9.363835 10.894547 2.418970 2.736805 39 O 5.880203 5.989235 6.743507 2.522649 3.768495 40 O 5.085635 6.129118 6.394912 4.101497 5.174339 41 C 6.165225 7.098505 7.479561 3.273555 4.833455 42 C 6.087007 7.313550 7.565386 3.830656 5.277397 43 H 5.689866 7.110176 7.188869 4.233635 5.730694 44 H 7.231350 8.004256 8.506513 3.074563 4.791599 45 H 6.100039 7.934808 7.869843 4.870731 6.361331 46 H 7.045545 7.935005 8.397409 3.513664 4.961613 26 27 28 29 30 26 C 0.000000 27 C 1.532919 0.000000 28 H 7.712119 7.344328 0.000000 29 H 3.850954 3.375761 4.274979 0.000000 30 H 5.448959 5.452874 4.290230 4.283361 0.000000 31 H 1.089520 2.188377 8.353846 4.330796 6.398647 32 H 1.093290 2.162353 8.396224 4.768536 5.615175 33 H 2.154963 1.094909 6.959796 2.778303 5.752028 34 H 2.170898 2.788420 6.043208 2.444715 4.612179 35 H 2.217662 3.430627 6.955857 3.967614 4.452910 36 H 6.286442 5.793528 2.472534 2.460137 4.946268 37 H 7.394017 7.218550 2.471786 4.945984 2.487037 38 H 2.189837 1.091450 8.302281 4.349457 6.347866 39 O 5.207588 4.698714 8.243030 6.312685 4.826181 40 O 6.016630 6.017928 7.944869 6.894881 3.850691 41 C 5.414310 5.244609 9.278344 7.209942 5.489376 42 C 5.470634 5.630767 8.862668 7.155792 4.739018 43 H 6.463586 6.234757 10.109770 8.218490 6.332840 44 H 4.866832 4.768483 9.707432 7.175717 6.021934 45 H 6.324772 6.603947 9.775669 8.190110 5.563576 46 H 4.615061 5.001196 8.523738 6.546334 4.411810 31 32 33 34 35 31 H 0.000000 32 H 1.761695 0.000000 33 H 2.466563 3.056043 0.000000 34 H 2.474606 3.062757 2.645420 0.000000 35 H 2.669254 2.480714 3.805922 1.771548 0.000000 36 H 6.726351 7.176619 5.133129 4.598709 6.000456 37 H 8.231917 7.786298 7.203179 6.055772 6.356297 38 H 2.600866 2.481671 1.761779 3.817302 4.314081 39 O 6.232553 4.747234 5.570867 6.247912 5.859734 40 O 7.064520 5.501593 6.860165 6.557051 5.728622 41 C 6.372726 4.696031 6.246616 6.685404 5.942357 42 C 6.445959 4.746715 6.604631 6.420167 5.402683 43 H 7.396590 5.717281 7.229804 7.775358 7.024354 44 H 5.729159 4.047939 5.827306 6.421881 5.662879 45 H 7.240800 5.509224 7.604721 7.317858 6.142341 46 H 5.555632 3.876139 5.971829 5.536445 4.387040 36 37 38 39 40 36 H 0.000000 37 H 4.283070 0.000000 38 H 6.711625 8.163551 0.000000 39 O 8.002189 6.899901 4.747856 0.000000 40 O 8.291090 6.016167 6.398033 2.483876 0.000000 41 C 9.049573 7.762904 5.220530 1.428702 2.374506 42 C 8.882067 7.098597 5.859880 2.386825 1.426581 43 H 9.984540 8.512533 6.114139 2.063454 2.863898 44 H 9.216021 8.365117 4.596403 2.062083 3.291614 45 H 9.897592 7.882034 6.784666 3.295074 2.057244 46 H 8.389292 6.875417 5.329247 2.870343 2.056304 41 42 43 44 45 41 C 0.000000 42 C 1.534693 0.000000 43 H 1.094140 2.181268 0.000000 44 H 1.090969 2.186606 1.775581 0.000000 45 H 2.181397 1.090681 2.389029 2.736984 0.000000 46 H 2.179079 1.089660 3.055741 2.401613 1.786225 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): 0.3049902 0.1515767 0.1141326 Leave Link 202 at Mon Mar 12 22:44:04 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 2262.0685492872 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034172155 Hartrees. Nuclear repulsion after empirical dispersion term = 2262.0651320717 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3771 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 255 GePol: Fraction of low-weight points (<1% of avg) = 6.76% GePol: Cavity surface area = 413.840 Ang**2 GePol: Cavity volume = 524.785 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0089268870 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2262.0562051847 Hartrees. Leave Link 301 at Mon Mar 12 22:44:04 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= 50988 LenP2D= 108261. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.34D-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 22:44:08 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 22:44:08 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000038 0.000005 -0.000217 Rot= 1.000000 0.000017 -0.000041 -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= -1555.76358037710 Leave Link 401 at Mon Mar 12 22:44:18 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 7.32D-15 for 2494 480. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-11 for 2431 2415. E= -1556.37632206411 DIIS: error= 3.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37632206411 IErMin= 1 ErrMin= 3.23D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 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= 0.735 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=6.75D-04 OVMax= 1.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 E= -1556.37646676479 Delta-E= -0.000144700679 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37646676479 IErMin= 2 ErrMin= 7.01D-05 ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 1.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-01 0.109D+01 Coeff: -0.913D-01 0.109D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=2.29D-04 DE=-1.45D-04 OVMax= 5.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.11D+00 E= -1556.37647379954 Delta-E= -0.000007034751 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37647379954 IErMin= 3 ErrMin= 3.68D-05 ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 3.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.387D+00 0.665D+00 Coeff: -0.525D-01 0.387D+00 0.665D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.42D-04 DE=-7.03D-06 OVMax= 1.87D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.13D+00 8.51D-01 E= -1556.37647487386 Delta-E= -0.000001074327 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37647487386 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02-0.458D-01 0.228D+00 0.821D+00 Coeff: -0.303D-02-0.458D-01 0.228D+00 0.821D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=4.91D-05 DE=-1.07D-06 OVMax= 7.19D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 1.00D+00 1.14D+00 9.58D-01 8.93D-01 E= -1556.37647502287 Delta-E= -0.000000149006 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37647502287 IErMin= 5 ErrMin= 3.10D-06 ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.509D-01 0.695D-01 0.411D+00 0.569D+00 Coeff: 0.209D-02-0.509D-01 0.695D-01 0.411D+00 0.569D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=3.20D-05 DE=-1.49D-07 OVMax= 2.57D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.14D+00 9.68D-01 9.93D-01 7.34D-01 E= -1556.37647504145 Delta-E= -0.000000018577 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37647504145 IErMin= 6 ErrMin= 8.58D-07 ErrMax= 8.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.153D-01-0.284D-02 0.563D-01 0.234D+00 0.726D+00 Coeff: 0.129D-02-0.153D-01-0.284D-02 0.563D-01 0.234D+00 0.726D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.09D-08 MaxDP=7.72D-06 DE=-1.86D-08 OVMax= 8.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 1.00D+00 1.14D+00 9.75D-01 9.88D-01 8.16D-01 CP: 8.67D-01 E= -1556.37647504320 Delta-E= -0.000000001757 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37647504320 IErMin= 7 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.638D-03-0.787D-02-0.193D-01 0.304D-01 0.268D+00 Coeff-Com: 0.729D+00 Coeff: 0.273D-03-0.638D-03-0.787D-02-0.193D-01 0.304D-01 0.268D+00 Coeff: 0.729D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=3.08D-06 DE=-1.76D-09 OVMax= 2.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.14D+00 9.74D-01 9.96D-01 8.29D-01 CP: 9.54D-01 8.13D-01 E= -1556.37647504347 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37647504347 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-04 0.195D-02-0.364D-02-0.180D-01-0.187D-01 0.317D-01 Coeff-Com: 0.368D+00 0.639D+00 Coeff: -0.466D-04 0.195D-02-0.364D-02-0.180D-01-0.187D-01 0.317D-01 Coeff: 0.368D+00 0.639D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=4.86D-07 DE=-2.62D-10 OVMax= 9.36D-07 Error on total polarization charges = 0.01638 SCF Done: E(RM062X) = -1556.37647504 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0036 KE= 1.550754670713D+03 PE=-8.182998045448D+03 EE= 2.813810694508D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.60 (included in total energy above) Leave Link 502 at Mon Mar 12 23:02:39 2018, MaxMem= 3087007744 cpu: 13141.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 23:02:39 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 0.43205836D+02 Leave Link 801 at Mon Mar 12 23:02:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 23:02:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 12 23:02:40 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 23:02:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 12 23:02:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50988 LenP2D= 108261. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 290 Leave Link 701 at Mon Mar 12 23:03:06 2018, MaxMem= 3087007744 cpu: 305.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 23:03:06 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 Mon Mar 12 23:08:23 2018, MaxMem= 3087007744 cpu: 3798.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.61382085D+00 6.33766794D-01-7.67189643D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000985150 -0.000101444 0.000433258 2 6 0.000284147 -0.000066914 0.000085240 3 6 -0.000023248 -0.000019122 -0.000171013 4 6 0.000295457 -0.000216951 0.000366461 5 6 -0.000157822 -0.000004157 -0.000267466 6 6 0.000137222 -0.000164090 0.000281258 7 6 -0.000080878 -0.000095714 -0.000047289 8 8 0.000554007 -0.000191384 0.000834303 9 14 -0.000924448 0.000612887 0.000066845 10 1 -0.000123433 -0.000252172 0.000008689 11 6 0.000874096 0.000117318 0.000662508 12 6 -0.000047280 -0.000128237 0.000054966 13 6 -0.000098164 0.000037653 0.000032605 14 6 -0.000239951 -0.000046109 -0.000252185 15 6 -0.000231294 0.000101066 -0.000007280 16 6 -0.000264600 -0.000149606 -0.000422026 17 6 -0.000245732 -0.000001542 -0.000168363 18 6 -0.000247919 -0.000096282 -0.000388414 19 1 -0.000002282 -0.000002151 -0.000010752 20 1 -0.000014218 0.000004419 0.000003629 21 1 0.000007182 -0.000001991 -0.000018820 22 1 -0.000006237 0.000001632 -0.000004972 23 1 -0.000010318 -0.000003837 -0.000017053 24 1 0.000146269 0.000096974 0.000021580 25 1 0.000001426 -0.000078067 0.000067479 26 6 0.000362167 0.000119323 -0.000669917 27 6 0.000324164 -0.000014915 -0.001207965 28 1 -0.000008594 0.000019574 -0.000008643 29 1 -0.000018309 -0.000003724 0.000002372 30 1 0.000042165 0.000022542 0.000001339 31 1 0.000149258 0.000051605 -0.000040736 32 1 -0.000035715 -0.000104793 0.000024397 33 1 -0.000740864 -0.000923845 0.000520828 34 1 0.000029067 0.000081152 -0.000063187 35 1 -0.000164156 0.000211823 -0.000809000 36 1 -0.000032040 -0.000012034 -0.000004076 37 1 0.000011348 -0.000001798 0.000007601 38 1 0.000166216 0.000747655 0.000734624 39 8 -0.000264847 0.000115369 0.000093816 40 8 -0.000222758 0.000061807 0.000223772 41 6 -0.000109508 0.000017876 -0.000021322 42 6 -0.000024503 0.000055983 0.000067505 43 1 0.000097640 0.000111528 0.000014760 44 1 -0.000102050 0.000054638 0.000018456 45 1 0.000005706 0.000029274 -0.000015789 46 1 -0.000031517 0.000008782 -0.000012022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207965 RMS 0.000297445 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 23:08:23 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 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 2.238588 -0.155104 0.577059 2 6 2.061453 1.644087 0.631114 3 6 2.979224 2.487657 0.006732 4 6 0.968591 2.187219 1.299400 5 6 2.807142 3.862253 0.056407 6 6 0.794082 3.564619 1.342814 7 6 1.713193 4.400542 0.724387 8 8 1.189805 -0.851460 1.371234 9 14 -1.401450 -0.954468 -0.216812 10 1 -0.493845 0.200109 -0.314714 11 6 3.942136 -0.607077 1.028396 12 6 2.371073 -0.685117 -1.168913 13 6 -3.066966 -0.278759 -0.694987 14 6 -4.257301 -0.867564 -0.259163 15 6 -3.144473 0.906229 -1.429548 16 6 -5.485136 -0.290813 -0.549504 17 6 -4.370353 1.484441 -1.731139 18 6 -5.541371 0.886273 -1.286301 19 1 -4.218556 -1.775500 0.331749 20 1 -2.233179 1.395968 -1.758615 21 1 -6.399213 -0.752170 -0.196863 22 1 -4.413371 2.404701 -2.300143 23 1 -6.499145 1.340264 -1.508536 24 1 1.639525 -1.488820 -1.287237 25 1 2.105258 0.110725 -1.863914 26 6 4.285093 -1.709531 0.021353 27 6 3.810581 -1.198719 -1.343839 28 1 1.578663 5.474110 0.761167 29 1 3.831827 2.075693 -0.523144 30 1 0.264724 1.519683 1.782026 31 1 5.349139 -1.943744 0.022459 32 1 3.744688 -2.623703 0.281230 33 1 4.461001 -0.378188 -1.664010 34 1 4.609884 0.247998 0.901915 35 1 3.977005 -0.922351 2.071586 36 1 3.523422 4.514508 -0.426476 37 1 -0.058145 3.984384 1.861761 38 1 3.861709 -1.973499 -2.110888 39 8 -0.774083 -2.200992 -1.110980 40 8 -1.616697 -1.787284 1.188691 41 6 -0.840179 -3.413231 -0.357787 42 6 -0.909168 -3.024422 1.125233 43 1 -1.731098 -3.972362 -0.659080 44 1 0.041921 -4.017323 -0.575008 45 1 -1.452033 -3.771839 1.705105 46 1 0.088017 -2.881982 1.540794 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26615 NET REACTION COORDINATE UP TO THIS POINT = 9.35685 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. Point Number 36 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 12 23:08:25 2018, MaxMem= 3087007744 cpu: 23.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.245252 -0.156533 0.580535 2 6 0 2.065949 1.642605 0.633144 3 6 0 2.978965 2.487498 0.003448 4 6 0 0.974926 2.184134 1.305941 5 6 0 2.803765 3.861839 0.051593 6 6 0 0.797286 3.561259 1.347948 7 6 0 1.711469 4.398558 0.723608 8 8 0 1.200682 -0.852520 1.381348 9 14 0 -1.407727 -0.952591 -0.215295 10 1 0 -0.496969 0.198848 -0.307930 11 6 0 3.952776 -0.604955 1.023978 12 6 0 2.369966 -0.688723 -1.165858 13 6 0 -3.071674 -0.277154 -0.695546 14 6 0 -4.262394 -0.868354 -0.263975 15 6 0 -3.148822 0.908209 -1.429655 16 6 0 -5.490238 -0.293361 -0.557683 17 6 0 -4.374730 1.484648 -1.734487 18 6 0 -5.546130 0.884278 -1.293660 19 1 0 -4.224172 -1.777000 0.325948 20 1 0 -2.237432 1.399566 -1.755978 21 1 0 -6.404653 -0.756595 -0.208427 22 1 0 -4.417506 2.405220 -2.303010 23 1 0 -6.503954 1.336866 -1.518527 24 1 0 1.640656 -1.494919 -1.279151 25 1 0 2.098021 0.105266 -1.860551 26 6 0 4.292574 -1.707966 0.015297 27 6 0 3.809852 -1.197219 -1.346516 28 1 0 1.574285 5.471957 0.758845 29 1 0 3.830129 2.076736 -0.529653 30 1 0 0.274974 1.515461 1.792943 31 1 0 5.358324 -1.937475 0.009815 32 1 0 3.756956 -2.624177 0.279656 33 1 0 4.453838 -0.374359 -1.660057 34 1 0 4.618093 0.251695 0.893287 35 1 0 3.990178 -0.919634 2.065165 36 1 0 3.516145 4.515137 -0.435885 37 1 0 -0.053541 3.979777 1.870265 38 1 0 3.867239 -1.966025 -2.114360 39 8 0 -0.778267 -2.198363 -1.109640 40 8 0 -1.620010 -1.785775 1.190685 41 6 0 -0.842858 -3.410667 -0.356775 42 6 0 -0.910417 -3.022026 1.126255 43 1 0 -1.733686 -3.969616 -0.657243 44 1 0 0.038911 -4.014299 -0.575037 45 1 0 -1.451293 -3.770083 1.707012 46 1 0 0.087045 -2.877444 1.540291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808816 0.000000 3 C 2.803972 1.394260 0.000000 4 C 2.760193 1.391489 2.409293 0.000000 5 C 4.091335 2.409891 1.386300 2.780779 0.000000 6 C 4.062943 2.408668 2.778555 1.389170 2.407663 7 C 4.588490 2.780129 2.403608 2.405260 1.390245 8 O 1.488900 2.744839 4.026986 3.045968 5.153959 9 Si 3.822474 4.418293 5.578990 4.222587 6.402080 10 H 2.904384 3.088463 4.173367 2.951680 4.943845 11 C 1.820264 2.960472 3.398978 4.089757 4.713598 12 C 1.829937 2.960393 3.438973 4.038469 4.730537 13 C 5.469244 5.643231 6.688955 5.141873 7.225667 14 C 6.600708 6.867143 7.985646 6.261936 8.509107 15 C 5.854107 5.655821 6.488275 5.110456 6.808180 16 C 7.819979 7.890627 8.931710 7.170036 9.296633 17 C 7.202567 6.863889 7.622530 6.192924 7.769937 18 C 8.080936 7.888686 8.770977 7.139448 8.966399 19 H 6.674143 7.166149 8.377060 6.609205 9.014636 20 H 5.289158 4.928089 5.611593 4.506677 5.894384 21 H 8.706514 8.843952 9.930827 8.086988 10.304974 22 H 7.698685 7.158056 7.748181 6.492436 7.733864 23 H 9.120577 8.841177 9.672959 8.039225 9.771100 24 H 2.369651 3.698892 4.392696 4.545474 5.640794 25 H 2.459496 2.929668 3.150489 3.950912 4.273898 26 C 2.630203 4.070126 4.396320 5.274561 5.765466 27 C 2.691566 3.876191 4.011224 5.148387 5.344248 28 H 5.671145 3.862832 3.383895 3.386491 2.145765 29 H 2.954969 2.157058 1.085081 3.396046 2.139594 30 H 2.854381 2.137496 3.385073 1.083618 3.864268 31 H 3.631624 4.903596 5.024119 6.154818 6.337157 32 H 2.909475 4.603247 5.177912 5.649142 6.559648 33 H 3.153657 3.876716 3.623910 5.238880 4.857763 34 H 2.427929 2.918175 2.911592 4.144548 4.127151 35 H 2.414791 3.509760 4.108744 4.393353 5.322080 36 H 4.946997 3.390771 2.143104 3.863330 1.082552 37 H 4.904784 3.388964 3.861087 2.144886 3.389052 38 H 3.628714 4.880127 5.010789 6.106370 6.307641 39 O 4.020874 5.087228 6.108441 5.302358 7.134806 40 O 4.238746 5.064675 6.389129 4.744171 7.263805 41 C 4.583052 5.914107 7.037361 6.113164 8.145795 42 C 4.297337 5.555240 6.836874 5.539938 7.895419 43 H 5.648332 6.899228 8.021217 7.004236 9.078689 44 H 4.591912 6.129368 7.159045 6.544829 8.370820 45 H 5.290666 6.543805 7.854085 6.442058 8.893378 46 H 3.603103 5.016953 6.285514 5.144203 7.417191 6 7 8 9 10 6 C 0.000000 7 C 1.388019 0.000000 8 O 4.432301 5.316704 0.000000 9 Si 5.261240 6.264640 3.059915 0.000000 10 H 3.965203 4.855804 2.615542 1.471011 0.000000 11 C 5.236355 5.490794 2.786219 5.512861 4.713842 12 C 5.182170 5.466638 2.807545 3.904377 3.121400 13 C 5.820493 6.837743 4.785140 1.858917 2.646871 14 C 6.915210 8.025130 5.705484 2.856324 3.913985 15 C 5.506861 6.359363 5.469926 2.822881 2.965431 16 C 7.617249 8.690246 6.988627 4.149543 5.023682 17 C 6.368946 7.181568 6.801177 4.129308 4.327283 18 C 7.374500 8.312175 7.462681 4.654389 5.189942 19 H 7.399766 8.574816 5.603354 2.984117 4.265890 20 H 4.849411 5.544016 5.170623 2.931682 2.562767 21 H 8.540146 9.660006 7.770310 5.000773 5.985273 22 H 6.469929 7.120263 7.466686 4.969126 4.921283 23 H 8.153080 9.049547 8.518457 5.736860 6.232535 24 H 5.760023 6.224880 2.772094 3.273920 2.895093 25 H 4.891857 5.025898 3.497496 4.014499 3.025453 26 C 6.462022 6.667342 3.486786 5.754754 5.165283 27 C 6.243301 6.324662 3.790491 5.344403 4.645038 28 H 2.145118 1.082703 6.366011 7.149556 5.764874 29 H 3.863590 3.383821 4.375666 6.058943 4.722225 30 H 2.157805 3.394000 2.575593 3.599414 2.596736 31 H 7.268407 7.345364 4.510456 6.841062 6.240938 32 H 6.939777 7.328022 3.299549 5.450975 5.139126 33 H 6.156911 5.998599 4.479040 6.064621 5.164040 34 H 5.075283 5.066925 3.624388 6.244179 5.254482 35 H 5.548636 5.939315 2.872873 5.859946 5.197796 36 H 3.388824 2.148225 6.121719 7.361333 5.895066 37 H 1.082533 2.146033 5.016294 5.523733 4.385953 38 H 7.208540 7.294472 4.535459 5.697259 5.195785 39 O 6.457194 7.285530 3.454353 1.657716 2.543322 40 O 5.870165 7.040091 2.977184 1.648041 2.728699 41 C 7.362331 8.287087 3.706919 2.526111 3.626380 42 C 6.804781 7.880449 3.037856 2.515877 3.549910 43 H 8.193943 9.154353 4.741589 3.066596 4.362062 44 H 7.852521 8.675257 3.895382 3.405325 4.255482 45 H 7.676824 8.814581 3.956161 3.411074 4.552269 46 H 6.480613 7.499728 2.316413 3.003578 3.636010 11 12 13 14 15 11 C 0.000000 12 C 2.703273 0.000000 13 C 7.239275 5.477410 0.000000 14 C 8.319688 6.695809 1.397707 0.000000 15 C 7.664376 5.751243 1.396407 2.398964 0.000000 16 C 9.579626 7.893604 2.422544 1.387257 2.772424 17 C 9.017922 7.108995 2.425140 2.776984 1.388545 18 C 9.890322 8.071879 2.798142 2.404152 2.401281 19 H 8.289958 6.847809 2.149707 1.084024 3.383617 20 H 7.075658 5.092868 2.152177 3.386740 1.085611 21 H 10.431593 8.826959 3.402337 2.145891 3.855309 22 H 9.496927 7.545553 3.404458 3.859793 2.147871 23 H 10.935182 9.108998 3.881097 3.385482 3.383572 24 H 3.382652 1.093014 4.901999 6.022389 5.360669 25 H 3.502147 1.089483 5.313118 6.629621 5.325387 26 C 1.532819 2.475966 7.535560 8.600606 8.019142 27 C 2.447538 1.537686 6.973212 8.151148 7.270687 28 H 6.531184 6.503197 7.533423 8.678278 6.922793 29 H 3.101657 3.191332 7.294053 8.615862 7.133107 30 H 4.314359 4.242867 4.539394 5.522789 4.740915 31 H 2.186253 3.445559 8.620850 9.683811 9.085237 32 H 2.160929 2.785540 7.286269 8.227298 7.942875 33 H 2.740124 2.164620 7.587691 8.841141 7.713527 34 H 1.092509 3.190383 7.869980 9.025343 8.133390 35 H 1.088344 3.621866 7.609472 8.575108 8.155985 36 H 5.342021 5.378359 8.150633 9.461352 7.643251 37 H 6.147075 6.073410 5.814978 6.765633 5.468525 38 H 3.421840 2.184716 7.281059 8.409503 7.612828 39 O 5.428999 3.491925 3.020303 3.824032 3.920808 40 O 5.698953 4.762008 2.818001 3.152759 4.057215 41 C 5.725085 4.287870 3.860219 4.262065 5.012109 42 C 5.431697 4.632385 3.940090 4.219810 5.195178 43 H 6.817866 5.278533 3.927589 4.020803 5.137354 44 H 5.431281 4.103942 4.863796 5.338067 5.926474 45 H 6.299884 5.687722 4.538554 4.495233 5.882746 46 H 4.513830 4.162387 4.662400 5.119515 5.798498 16 17 18 19 20 16 C 0.000000 17 C 2.406354 0.000000 18 C 1.389828 1.388146 0.000000 19 H 2.141240 3.860882 3.384243 0.000000 20 H 3.857805 2.139099 3.380346 4.286272 0.000000 21 H 1.082922 3.387125 2.146452 2.466025 4.940615 22 H 3.388106 1.082821 2.146122 4.943658 2.462378 23 H 2.146738 2.145244 1.082972 4.277342 4.273585 24 H 7.267318 6.728300 7.570382 6.087045 4.862610 25 H 7.709607 6.619297 7.704626 6.949376 4.525737 26 C 9.901152 9.400888 10.258323 8.522689 7.445479 27 C 9.377148 8.621504 9.584875 8.226715 6.593982 28 H 9.213013 7.583279 8.715496 9.292840 6.118651 29 H 9.617037 8.313959 9.482610 8.969677 6.227177 30 H 6.483437 5.836392 6.618970 5.764954 4.349766 31 H 10.987104 10.463549 11.338803 9.589053 8.482298 32 H 9.573110 9.330785 10.066379 8.026099 7.501134 33 H 10.005320 9.022475 10.085522 9.012185 6.923085 34 H 10.226473 9.449669 10.416061 9.089727 7.438712 35 H 9.856462 9.496822 10.270198 8.440113 7.665700 36 H 10.210358 8.551967 9.800190 10.004193 6.674809 37 H 7.328868 6.155696 7.054152 7.274583 4.957470 38 H 9.632415 8.943238 9.869614 8.453506 6.980161 39 O 5.112373 5.185514 5.680586 3.756691 3.935990 40 O 4.501416 5.180809 5.358691 2.743995 4.382971 41 C 5.599652 6.191633 6.437785 3.816840 5.200092 42 C 5.590708 6.363601 6.527253 3.629264 5.442308 43 H 5.257038 6.155044 6.204841 3.460745 5.503554 44 H 6.664620 7.145836 7.463589 4.898077 5.990517 45 H 5.790468 6.928391 6.887293 3.683555 6.271810 46 H 6.495002 7.046946 7.342648 4.612179 5.878894 21 22 23 24 25 21 H 0.000000 22 H 4.281717 0.000000 23 H 2.471599 2.471854 0.000000 24 H 8.149759 7.277410 8.626181 0.000000 25 H 8.704469 6.923702 8.696425 1.762896 0.000000 26 C 10.741779 9.907489 11.322043 2.958657 3.409206 27 C 10.287153 9.032269 10.621949 2.190565 2.211576 28 H 10.168280 7.394687 9.356460 7.259146 5.994740 29 H 10.624581 8.442523 10.407621 4.255851 2.942479 30 H 7.333835 6.291890 7.546629 4.512786 4.319742 31 H 11.824117 10.944177 12.400435 3.959589 4.277925 32 H 10.343326 9.939156 11.144937 2.860739 3.844791 33 H 10.961759 9.318808 11.091507 3.052005 2.412491 34 H 11.123459 9.823240 11.432165 4.078637 3.735750 35 H 10.641819 10.041153 11.316424 4.127427 4.476821 36 H 11.236775 8.419069 10.567682 6.352113 4.846412 37 H 8.190897 6.240164 7.750918 6.539222 5.793103 38 H 10.516989 9.369118 10.900723 2.424290 2.735836 39 O 5.877678 5.988420 6.741553 2.524827 3.760799 40 O 5.090140 6.131584 6.398721 4.100808 5.168156 41 C 6.164387 7.098625 7.479088 3.269359 4.824096 42 C 6.090992 7.315362 7.568518 3.824396 5.267985 43 H 5.687080 7.109850 7.187213 4.230494 5.721416 44 H 7.229561 8.003484 8.504953 3.067351 4.781559 45 H 6.106209 7.938077 7.874924 4.863506 6.351652 46 H 7.049692 7.935268 8.399884 3.503474 4.950385 26 27 28 29 30 26 C 0.000000 27 C 1.532455 0.000000 28 H 7.713187 7.342221 0.000000 29 H 3.851597 3.374383 4.275112 0.000000 30 H 5.449002 5.450707 4.290853 4.283528 0.000000 31 H 1.090196 2.187550 8.353423 4.329006 6.398653 32 H 1.093716 2.164126 8.398872 4.770631 5.617013 33 H 2.147400 1.090928 6.951426 2.770324 5.740865 34 H 2.171888 2.787350 6.044335 2.444672 4.611851 35 H 2.216950 3.427701 6.956684 3.966980 4.450453 36 H 6.287561 5.791937 2.472590 2.460321 4.946808 37 H 7.394595 7.216285 2.472180 4.946116 2.487318 38 H 2.186994 1.088090 8.296778 4.342418 6.347608 39 O 5.217221 4.702046 8.237690 6.312699 4.829782 40 O 6.028784 6.022225 7.941327 6.898013 3.853809 41 C 5.423126 5.246585 9.272982 7.209598 5.489771 42 C 5.480155 5.632535 8.857566 7.156269 4.736921 43 H 6.471722 6.236353 10.104023 8.217707 6.334367 44 H 4.874558 4.769813 9.701838 7.174686 6.020075 45 H 6.332949 6.604795 9.770796 8.190323 5.560968 46 H 4.623825 5.001610 8.516750 6.545170 4.404176 31 32 33 34 35 31 H 0.000000 32 H 1.763166 0.000000 33 H 2.459654 3.051198 0.000000 34 H 2.474051 3.064104 2.634101 0.000000 35 H 2.670634 2.479495 3.793360 1.771887 0.000000 36 H 6.725212 7.179122 5.126894 4.599775 6.001391 37 H 8.231854 7.788589 7.192922 6.056174 6.355618 38 H 2.595432 2.485284 1.756101 3.811562 4.310276 39 O 6.243315 4.762322 5.568201 6.255813 5.869633 40 O 7.079168 5.517668 6.856417 6.569145 5.743617 41 C 6.384305 4.709767 6.242812 6.693096 5.952250 42 C 6.459087 4.760188 6.599159 6.429303 5.414558 43 H 7.407508 5.730196 7.226130 7.782590 7.033955 44 H 5.740332 4.060395 5.823917 6.428343 5.670990 45 H 7.253263 5.520535 7.598597 7.326274 6.153287 46 H 5.568867 3.888649 5.964607 5.544413 4.398064 36 37 38 39 40 36 H 0.000000 37 H 4.283409 0.000000 38 H 6.704179 8.161024 0.000000 39 O 7.997937 6.897425 4.758588 0.000000 40 O 8.290194 6.013089 6.408253 2.483999 0.000000 41 C 9.045747 7.758956 5.230784 1.428516 2.374631 42 C 8.879389 7.093168 5.868791 2.386442 1.426881 43 H 9.980018 8.509056 6.124371 2.062723 2.863027 44 H 9.212047 8.360221 4.606629 2.061844 3.291825 45 H 9.895066 7.876591 6.792959 3.294966 2.057313 46 H 8.385359 6.866595 5.336386 2.869154 2.056210 41 42 43 44 45 41 C 0.000000 42 C 1.534596 0.000000 43 H 1.093746 2.180955 0.000000 44 H 1.090654 2.186372 1.775064 0.000000 45 H 2.181420 1.090604 2.389407 2.736439 0.000000 46 H 2.178969 1.089614 3.055660 2.401951 1.786361 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): 0.3050884 0.1511856 0.1139732 Leave Link 202 at Mon Mar 12 23:08:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2261.0280587738 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034133368 Hartrees. Nuclear repulsion after empirical dispersion term = 2261.0246454370 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3777 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 259 GePol: Fraction of low-weight points (<1% of avg) = 6.86% GePol: Cavity surface area = 414.127 Ang**2 GePol: Cavity volume = 525.167 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0089324666 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2261.0157129705 Hartrees. Leave Link 301 at Mon Mar 12 23:08:26 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= 50977 LenP2D= 108226. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.36D-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 23:08:29 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 23:08:30 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000016 0.000049 -0.000186 Rot= 1.000000 0.000006 -0.000029 -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= -1555.76423902071 Leave Link 401 at Mon Mar 12 23:08:39 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42797187. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 8.27D-15 for 2133 664. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-09 for 2688 2566. Iteration 2 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2146. Iteration 2 A*A^-1 deviation from orthogonality is 8.88D-15 for 2868 945. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 350. Iteration 2 A^-1*A deviation from orthogonality is 7.05D-16 for 1803 1695. E= -1556.37647234524 DIIS: error= 2.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37647234524 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=9.08D-04 OVMax= 1.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 E= -1556.37661061609 Delta-E= -0.000138270842 Rises=F Damp=F DIIS: error= 7.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37661061609 IErMin= 2 ErrMin= 7.66D-05 ErrMax= 7.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 1.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-01 0.107D+01 Coeff: -0.736D-01 0.107D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=2.70D-04 DE=-1.38D-04 OVMax= 5.95D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.03D-06 CP: 1.00D+00 1.10D+00 E= -1556.37661705656 Delta-E= -0.000006440472 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37661705656 IErMin= 3 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 3.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-01 0.479D+00 0.580D+00 Coeff: -0.594D-01 0.479D+00 0.580D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.08D-04 DE=-6.44D-06 OVMax= 2.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.13D+00 8.25D-01 E= -1556.37661909428 Delta-E= -0.000002037726 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37661909428 IErMin= 4 ErrMin= 9.71D-06 ErrMax= 9.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.622D-02 0.217D+00 0.787D+00 Coeff: -0.102D-01 0.622D-02 0.217D+00 0.787D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=1.31D-04 DE=-2.04D-06 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.13D+00 9.48D-01 7.59D-01 E= -1556.37661929144 Delta-E= -0.000000197154 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37661929144 IErMin= 5 ErrMin= 6.49D-06 ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.579D-01 0.448D-01 0.425D+00 0.586D+00 Coeff: 0.195D-02-0.579D-01 0.448D-01 0.425D+00 0.586D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=4.24D-05 DE=-1.97D-07 OVMax= 3.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.13D+00 9.57D-01 8.94D-01 7.53D-01 E= -1556.37661934061 Delta-E= -0.000000049167 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37661934061 IErMin= 6 ErrMin= 9.45D-07 ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 5.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.190D-01-0.296D-02 0.684D-01 0.175D+00 0.777D+00 Coeff: 0.139D-02-0.190D-01-0.296D-02 0.684D-01 0.175D+00 0.777D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=6.99D-06 DE=-4.92D-08 OVMax= 8.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.13D+00 9.66D-01 8.99D-01 7.98D-01 CP: 9.51D-01 E= -1556.37661934206 Delta-E= -0.000000001453 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37661934206 IErMin= 7 ErrMin= 4.73D-07 ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-03-0.249D-02-0.604D-02-0.145D-01 0.175D-01 0.349D+00 Coeff-Com: 0.656D+00 Coeff: 0.430D-03-0.249D-02-0.604D-02-0.145D-01 0.175D-01 0.349D+00 Coeff: 0.656D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=1.25D-06 DE=-1.45D-09 OVMax= 4.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.13D+00 9.66D-01 9.00D-01 8.06D-01 CP: 1.03D+00 8.79D-01 E= -1556.37661934254 Delta-E= -0.000000000485 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37661934254 IErMin= 8 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-04 0.185D-02-0.217D-02-0.166D-01-0.183D-01 0.341D-01 Coeff-Com: 0.278D+00 0.723D+00 Coeff: -0.202D-04 0.185D-02-0.217D-02-0.166D-01-0.183D-01 0.341D-01 Coeff: 0.278D+00 0.723D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.98D-09 MaxDP=6.88D-07 DE=-4.85D-10 OVMax= 1.46D-06 Error on total polarization charges = 0.01635 SCF Done: E(RM062X) = -1556.37661934 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0036 KE= 1.550761334586D+03 PE=-8.180917596265D+03 EE= 2.812763929367D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.61 (included in total energy above) Leave Link 502 at Mon Mar 12 23:27:01 2018, MaxMem= 3087007744 cpu: 13149.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 23:27:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.43588171D+02 Leave Link 801 at Mon Mar 12 23:27:02 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 23:27:02 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 Mon Mar 12 23:27:02 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 23:27:02 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 23:27:03 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= 50977 LenP2D= 108226. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 291 Leave Link 701 at Mon Mar 12 23:27:28 2018, MaxMem= 3087007744 cpu: 306.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 23:27:28 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 23:32:44 2018, MaxMem= 3087007744 cpu: 3787.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.59264193D+00 6.35850058D-01-7.85406897D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000806878 -0.000265037 0.000540650 2 6 0.000220786 -0.000018187 0.000088131 3 6 -0.000077016 -0.000045842 -0.000163966 4 6 0.000308639 -0.000161785 0.000342040 5 6 -0.000177160 -0.000012318 -0.000271326 6 6 0.000236936 -0.000127478 0.000224343 7 6 -0.000158258 -0.000156588 0.000005870 8 8 0.000857733 0.000014923 0.000453280 9 14 -0.000446192 0.000035352 0.000296390 10 1 0.000058053 0.000107930 0.000015303 11 6 0.000330722 0.000214733 -0.000785164 12 6 -0.000223962 -0.000301598 0.000241401 13 6 -0.000314552 0.000100661 -0.000060266 14 6 -0.000247179 -0.000057281 -0.000238601 15 6 -0.000213034 0.000095134 0.000016950 16 6 -0.000270822 -0.000130480 -0.000423764 17 6 -0.000237756 0.000003100 -0.000158275 18 6 -0.000231893 -0.000122547 -0.000375994 19 1 0.000005766 0.000020366 -0.000012795 20 1 -0.000003735 -0.000002972 0.000014068 21 1 0.000007729 -0.000005109 -0.000015642 22 1 -0.000001420 -0.000004614 -0.000001865 23 1 -0.000007928 -0.000008233 -0.000016195 24 1 0.000015163 0.000026605 0.000000594 25 1 0.000011458 -0.000059896 0.000051305 26 6 0.000593864 0.000104295 -0.000043134 27 6 -0.000434245 0.000017997 0.001022760 28 1 -0.000003745 -0.000060964 0.000008146 29 1 -0.000018175 0.000004051 -0.000005523 30 1 0.000087209 0.000074112 -0.000057419 31 1 -0.000296964 0.000009797 -0.000004360 32 1 0.000105780 0.000149741 -0.000088912 33 1 0.000741353 0.001017026 -0.000581643 34 1 -0.000057945 -0.000114722 0.000065213 35 1 0.000133875 -0.000087342 0.000453914 36 1 -0.000072601 -0.000066456 0.000040078 37 1 0.000033715 -0.000002321 -0.000007047 38 1 -0.000176512 -0.000807707 -0.000812471 39 8 -0.000366321 0.000299606 0.000050513 40 8 -0.000267291 0.000084884 0.000063972 41 6 -0.000151932 0.000213488 0.000107958 42 6 -0.000073945 0.000165033 0.000045340 43 1 -0.000103165 -0.000076753 -0.000014329 44 1 0.000071031 -0.000049426 -0.000014981 45 1 0.000002035 -0.000009578 0.000007366 46 1 0.000005020 -0.000003598 -0.000001908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022760 RMS 0.000274881 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 23:32:44 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 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 2.245252 -0.156533 0.580535 2 6 2.065949 1.642605 0.633144 3 6 2.978965 2.487498 0.003448 4 6 0.974926 2.184134 1.305941 5 6 2.803765 3.861839 0.051593 6 6 0.797286 3.561259 1.347948 7 6 1.711469 4.398558 0.723608 8 8 1.200682 -0.852520 1.381348 9 14 -1.407727 -0.952591 -0.215295 10 1 -0.496969 0.198848 -0.307930 11 6 3.952776 -0.604955 1.023978 12 6 2.369966 -0.688723 -1.165858 13 6 -3.071674 -0.277154 -0.695546 14 6 -4.262394 -0.868354 -0.263975 15 6 -3.148822 0.908209 -1.429655 16 6 -5.490238 -0.293361 -0.557683 17 6 -4.374730 1.484648 -1.734487 18 6 -5.546130 0.884278 -1.293660 19 1 -4.224172 -1.777000 0.325948 20 1 -2.237432 1.399566 -1.755978 21 1 -6.404653 -0.756595 -0.208427 22 1 -4.417506 2.405220 -2.303010 23 1 -6.503954 1.336866 -1.518527 24 1 1.640656 -1.494919 -1.279151 25 1 2.098021 0.105266 -1.860551 26 6 4.292574 -1.707966 0.015297 27 6 3.809852 -1.197219 -1.346516 28 1 1.574285 5.471957 0.758845 29 1 3.830129 2.076736 -0.529653 30 1 0.274974 1.515461 1.792943 31 1 5.358324 -1.937475 0.009815 32 1 3.756956 -2.624177 0.279656 33 1 4.453838 -0.374359 -1.660057 34 1 4.618093 0.251695 0.893287 35 1 3.990178 -0.919634 2.065165 36 1 3.516145 4.515137 -0.435885 37 1 -0.053541 3.979777 1.870265 38 1 3.867239 -1.966025 -2.114360 39 8 -0.778267 -2.198363 -1.109640 40 8 -1.620010 -1.785775 1.190685 41 6 -0.842858 -3.410667 -0.356775 42 6 -0.910417 -3.022026 1.126255 43 1 -1.733686 -3.969616 -0.657243 44 1 0.038911 -4.014299 -0.575037 45 1 -1.451293 -3.770083 1.707012 46 1 0.087045 -2.877444 1.540291 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26375 NET REACTION COORDINATE UP TO THIS POINT = 9.62060 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. Point Number 37 in FORWARD 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 23:32:45 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.251517 -0.158003 0.584423 2 6 0 2.070046 1.640974 0.635142 3 6 0 2.978247 2.486731 -0.000188 4 6 0 0.981208 2.181267 1.312282 5 6 0 2.800254 3.860693 0.046791 6 6 0 0.800858 3.557957 1.353270 7 6 0 1.710148 4.396095 0.723370 8 8 0 1.210876 -0.853785 1.390003 9 14 0 -1.412224 -0.950539 -0.212990 10 1 0 -0.499277 0.200456 -0.299694 11 6 0 3.962203 -0.602178 1.019661 12 6 0 2.368756 -0.692523 -1.161269 13 6 0 -3.075969 -0.275325 -0.695872 14 6 0 -4.267102 -0.869082 -0.268758 15 6 0 -3.153000 0.910470 -1.429281 16 6 0 -5.495087 -0.296304 -0.566233 17 6 0 -4.379037 1.484744 -1.737793 18 6 0 -5.550801 0.881725 -1.301555 19 1 0 -4.229158 -1.778126 0.320466 20 1 0 -2.241477 1.403819 -1.752263 21 1 0 -6.409705 -0.761915 -0.220729 22 1 0 -4.421566 2.405554 -2.305927 23 1 0 -6.508750 1.332261 -1.529831 24 1 0 1.641632 -1.501013 -1.269837 25 1 0 2.090464 0.099369 -1.855668 26 6 0 4.301537 -1.703513 0.009832 27 6 0 3.809767 -1.196711 -1.350368 28 1 0 1.570969 5.469101 0.757878 29 1 0 3.827620 2.077087 -0.537012 30 1 0 0.284765 1.511984 1.802765 31 1 0 5.366765 -1.930974 0.000239 32 1 0 3.769843 -2.620802 0.275359 33 1 0 4.450812 -0.371375 -1.677726 34 1 0 4.624186 0.256274 0.886311 35 1 0 4.007727 -0.916575 2.061862 36 1 0 3.508912 4.514585 -0.444838 37 1 0 -0.048242 3.975469 1.879108 38 1 0 3.858589 -1.971123 -2.117825 39 8 0 -0.783444 -2.195361 -1.108676 40 8 0 -1.623779 -1.784427 1.192563 41 6 0 -0.846534 -3.407884 -0.355911 42 6 0 -0.912158 -3.019554 1.127169 43 1 0 -1.737716 -3.967161 -0.655093 44 1 0 0.035117 -4.011198 -0.575648 45 1 0 -1.450747 -3.768503 1.708919 46 1 0 0.085793 -2.873224 1.539360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808817 0.000000 3 C 2.804376 1.394195 0.000000 4 C 2.759646 1.391403 2.409160 0.000000 5 C 4.091464 2.409671 1.386239 2.780444 0.000000 6 C 4.062498 2.408603 2.778560 1.389058 2.407513 7 C 4.588266 2.779929 2.403598 2.404919 1.390232 8 O 1.488626 2.744414 4.026820 3.044721 5.153314 9 Si 3.832360 4.422835 5.579996 4.226486 6.400033 10 H 2.911533 3.090377 4.172522 2.951934 4.940071 11 C 1.820211 2.959703 3.398473 4.088951 4.713154 12 C 1.829452 2.959987 3.439076 4.037624 4.730473 13 C 5.480422 5.650245 6.690775 5.150555 7.224140 14 C 6.612560 6.875817 7.989287 6.272884 8.509869 15 C 5.865616 5.663540 6.489923 5.120817 6.806162 16 C 7.832816 7.901113 8.936615 7.183980 9.298876 17 C 7.214953 6.873565 7.625804 6.206474 7.769948 18 C 8.094080 7.899656 8.775778 7.154586 8.968412 19 H 6.685329 7.174206 8.380842 6.618792 9.015753 20 H 5.299659 4.934083 5.611416 4.514594 5.889981 21 H 8.719505 8.855087 9.936599 8.101731 10.308415 22 H 7.710771 7.167670 7.751146 6.506282 7.733524 23 H 9.134180 8.853144 9.678623 8.055923 9.774266 24 H 2.369371 3.699266 4.393251 4.545622 5.641260 25 H 2.458906 2.929351 3.151264 3.949766 4.274425 26 C 2.630843 4.068925 4.394239 5.273753 5.763298 27 C 2.692670 3.875737 4.010257 5.147930 5.343080 28 H 5.670760 3.862473 3.383729 3.386006 2.145638 29 H 2.955900 2.157129 1.085091 3.395998 2.139522 30 H 2.853301 2.137103 3.384615 1.083303 3.863620 31 H 3.631730 4.902067 5.022065 6.153461 6.335026 32 H 2.909676 4.602335 5.175852 5.649031 6.557601 33 H 3.162237 3.881617 3.626479 5.243499 4.858879 34 H 2.427409 2.916180 2.910315 4.142262 4.125937 35 H 2.417133 3.511580 4.110276 4.395260 5.323607 36 H 4.947069 3.390330 2.142781 3.862788 1.082344 37 H 4.904150 3.388873 3.861053 2.144813 3.388877 38 H 3.629357 4.881082 5.013168 6.106332 6.309970 39 O 4.028449 5.089279 6.107458 5.303762 7.131183 40 O 4.246530 5.068376 6.390939 4.746264 7.263074 41 C 4.587361 5.914354 7.035764 6.112455 8.142078 42 C 4.300220 5.554831 6.835595 5.537836 7.892212 43 H 5.653323 6.900357 8.020095 7.004732 9.075302 44 H 4.594051 6.128131 7.156553 6.542628 8.366605 45 H 5.292161 6.543044 7.852706 6.439836 8.890350 46 H 3.602040 5.013267 6.282167 5.138211 7.412267 6 7 8 9 10 6 C 0.000000 7 C 1.387824 0.000000 8 O 4.430906 5.315535 0.000000 9 Si 5.260935 6.261986 3.075647 0.000000 10 H 3.961749 4.850939 2.625095 1.471659 0.000000 11 C 5.235658 5.490198 2.787518 5.524967 4.721199 12 C 5.181485 5.466229 2.806364 3.906612 3.124954 13 C 5.824330 6.836909 4.802347 1.859337 2.650031 14 C 6.921985 8.027074 5.723633 2.856584 3.916806 15 C 5.512239 6.358749 5.486746 2.823653 2.970241 16 C 7.627499 8.694658 7.007681 4.150008 5.027517 17 C 6.378416 7.184111 6.819014 4.130085 4.332443 18 C 7.386061 8.317001 7.481762 4.655103 5.194781 19 H 7.405506 8.576636 5.620702 2.984056 4.267481 20 H 4.851850 5.540560 5.185495 2.932580 2.567743 21 H 8.551666 9.665837 7.789491 5.001045 5.988786 22 H 6.480082 7.122977 7.483822 4.969897 4.926640 23 H 8.166785 9.056173 8.537966 5.737580 6.237627 24 H 5.760275 6.225227 2.771137 3.278108 2.901666 25 H 4.891032 5.025727 3.495219 4.008681 3.022918 26 C 6.460854 6.665557 3.489855 5.767468 5.173850 27 C 6.242600 6.323628 3.792290 5.350087 4.650146 28 H 2.144769 1.082545 6.364600 7.145194 5.758732 29 H 3.863603 3.383792 4.376157 6.060320 4.722299 30 H 2.157406 3.393362 2.573892 3.606530 2.599069 31 H 7.266812 7.343403 4.512559 6.852840 6.248472 32 H 6.939295 7.326657 3.303496 5.466451 5.149327 33 H 6.160256 6.000440 4.487857 6.070921 5.170043 34 H 5.073164 5.065203 3.624447 6.253248 5.259239 35 H 5.550454 5.940950 2.877101 5.878093 5.209394 36 H 3.388493 2.148093 6.121030 7.357915 5.890531 37 H 1.082494 2.145831 5.014609 5.522941 4.381933 38 H 7.208949 7.295866 4.534720 5.696619 5.197341 39 O 6.455373 7.281598 3.467064 1.657468 2.544629 40 O 5.869051 7.038044 2.990042 1.647939 2.726003 41 C 7.359221 8.282726 3.715450 2.525663 3.625446 42 C 6.800675 7.876000 3.044160 2.515335 3.546106 43 H 8.191780 9.150517 4.750760 3.066171 4.362231 44 H 7.848515 8.670395 3.900698 3.404989 4.254381 45 H 7.672889 8.810404 3.959991 3.411179 4.548896 46 H 6.473487 7.493155 2.316518 3.001917 3.629316 11 12 13 14 15 11 C 0.000000 12 C 2.702534 0.000000 13 C 7.251603 5.480481 0.000000 14 C 8.333830 6.697937 1.397774 0.000000 15 C 7.675385 5.755971 1.396400 2.398925 0.000000 16 C 9.594215 7.896270 2.422680 1.387268 2.772458 17 C 9.029678 7.113760 2.425166 2.776885 1.388573 18 C 9.903902 8.075725 2.798288 2.404138 2.401373 19 H 8.304825 6.848835 2.149697 1.083967 3.383530 20 H 7.084718 5.098840 2.152177 3.386743 1.085627 21 H 10.447037 8.828976 3.402401 2.145819 3.855334 22 H 9.507553 7.550946 3.404412 3.859684 2.147800 23 H 10.949102 9.112942 3.881213 3.385440 3.383649 24 H 3.381532 1.092773 4.907902 6.026163 5.369280 25 H 3.501869 1.089371 5.308253 6.623808 5.322932 26 C 1.532266 2.475726 7.547538 8.613679 8.029575 27 C 2.448212 1.538336 6.977870 8.155553 7.275065 28 H 6.530464 6.502707 7.530329 8.678112 6.919586 29 H 3.101581 3.191978 7.295109 8.618376 7.133456 30 H 4.313523 4.241269 4.553262 5.538969 4.756698 31 H 2.185798 3.445420 8.631656 9.695946 9.094159 32 H 2.160054 2.783021 7.301348 8.243608 7.956220 33 H 2.750982 2.169060 7.591159 8.845051 7.715103 34 H 1.092219 3.190574 7.878977 9.036349 8.140919 35 H 1.089542 3.622844 7.628568 8.596909 8.173260 36 H 5.341488 5.378401 8.146589 9.459454 7.638052 37 H 6.146313 6.072555 5.819528 6.773610 5.475325 38 H 3.424699 2.183900 7.279133 8.405974 7.611836 39 O 5.439597 3.492514 3.018710 3.821041 3.919664 40 O 5.712338 4.761629 2.820005 3.156021 4.058947 41 C 5.734818 4.284843 3.859906 4.260680 5.011994 42 C 5.441935 4.627787 3.941617 4.222415 5.196335 43 H 6.827663 5.276607 3.927115 4.018101 5.137477 44 H 5.439525 4.099076 4.863132 5.336306 5.925841 45 H 6.308782 5.682274 4.541658 4.499967 5.885470 46 H 4.522642 4.154609 4.662840 5.121872 5.798185 16 17 18 19 20 16 C 0.000000 17 C 2.406294 0.000000 18 C 1.389803 1.388153 0.000000 19 H 2.141170 3.860727 3.384154 0.000000 20 H 3.857858 2.139140 3.380437 4.286241 0.000000 21 H 1.082910 3.387119 2.146498 2.465840 4.940661 22 H 3.388070 1.082809 2.146158 4.943495 2.462276 23 H 2.146686 2.145269 1.082940 4.277225 4.273666 24 H 7.271805 6.736630 7.576909 6.088680 4.873328 25 H 7.704530 6.617220 7.701173 6.942490 4.525262 26 C 9.913926 9.411245 10.269945 8.536675 7.454631 27 C 9.381147 8.625359 9.588667 8.231284 6.598624 28 H 9.215330 7.583274 8.718079 9.292744 6.112452 29 H 9.620120 8.315164 9.485157 8.972714 6.226079 30 H 6.502980 5.855539 6.639869 5.779060 4.362548 31 H 10.998766 10.472274 11.348973 9.602480 8.489844 32 H 9.589082 9.344117 10.081109 8.043391 7.512975 33 H 10.008095 9.023027 10.086825 9.017405 6.924132 34 H 10.237915 9.457963 10.426328 9.101684 7.444210 35 H 9.879023 9.515331 10.291352 8.462919 7.680126 36 H 10.209377 8.548181 9.798471 10.003081 6.667323 37 H 7.341380 6.167777 7.068666 7.281022 4.960899 38 H 9.628277 8.941248 9.866188 8.449506 6.981023 39 O 5.108840 5.183362 5.677443 3.753595 3.936262 40 O 4.504986 5.183233 5.361948 2.747470 4.383887 41 C 5.597786 6.190798 6.436234 3.815198 5.200784 42 C 5.593473 6.365214 6.529601 3.632410 5.442834 43 H 5.253658 6.154030 6.202356 3.457003 5.504996 44 H 6.662108 7.144279 7.461241 4.896291 5.990803 45 H 5.795616 6.931905 6.891881 3.689033 6.273592 46 H 6.497712 7.047434 7.344497 4.615598 5.877420 21 22 23 24 25 21 H 0.000000 22 H 4.281776 0.000000 23 H 2.471666 2.471967 0.000000 24 H 8.152971 7.286777 8.632715 0.000000 25 H 8.698719 6.922988 8.693255 1.762348 0.000000 26 C 10.755021 9.916637 11.333525 2.958657 3.408711 27 C 10.290906 9.035721 10.625428 2.190866 2.211595 28 H 10.172236 7.394775 9.361032 7.259416 5.994541 29 H 10.628396 8.443104 10.410620 4.256569 2.944135 30 H 7.353984 6.311051 7.569039 4.512219 4.317425 31 H 11.836417 10.951497 12.410386 3.959112 4.277946 32 H 10.359767 9.951204 11.159521 2.858468 3.841994 33 H 10.964771 9.317997 11.092171 3.055151 2.413401 34 H 11.135933 9.830331 11.442804 4.078316 3.736684 35 H 10.665695 10.058186 11.338158 4.127977 4.478289 36 H 11.237021 8.414520 10.566833 6.352542 4.847326 37 H 8.204898 6.253408 7.768242 6.539372 5.791957 38 H 10.511852 9.367585 10.896780 2.419708 2.735311 39 O 5.873503 5.986464 6.737998 2.527664 3.752749 40 O 5.093919 6.133757 6.402196 4.099591 5.161008 41 C 6.161842 7.097850 7.477149 3.265331 4.814151 42 C 6.093996 7.316685 7.570983 3.817518 5.257445 43 H 5.682408 7.109134 7.184136 4.228449 5.712530 44 H 7.226309 8.001912 8.502072 3.060035 4.770708 45 H 6.111823 7.941268 7.879765 4.855647 6.340890 46 H 7.053158 7.935239 8.402026 3.492160 4.937735 26 27 28 29 30 26 C 0.000000 27 C 1.532589 0.000000 28 H 7.711158 7.340979 0.000000 29 H 3.849230 3.373370 4.274923 0.000000 30 H 5.448714 5.450221 4.290091 4.283190 0.000000 31 H 1.089284 2.188041 8.351239 4.326911 6.397638 32 H 1.092988 2.161624 8.397285 4.767961 5.617709 33 H 2.155163 1.095117 6.952469 2.772105 5.746025 34 H 2.170963 2.788759 6.042532 2.444530 4.609476 35 H 2.217301 3.429428 6.958090 3.968451 4.452580 36 H 6.284880 5.790458 2.472498 2.459973 4.945953 37 H 7.393619 7.215622 2.471828 4.946089 2.487063 38 H 2.189690 1.091370 8.298181 4.346025 6.346280 39 O 5.229723 4.706729 8.232329 6.312093 4.833421 40 O 6.042745 6.027880 7.937823 6.900759 3.857618 41 C 5.435190 5.249702 9.267454 7.208705 5.490429 42 C 5.492087 5.635381 8.852093 7.156168 4.735387 43 H 6.483734 6.239661 10.098857 8.217045 6.336601 44 H 4.885748 4.771741 9.696040 7.172990 6.018697 45 H 6.343489 6.606539 9.765683 8.190012 5.559168 46 H 4.634671 5.002920 8.509456 6.543560 4.397616 31 32 33 34 35 31 H 0.000000 32 H 1.761168 0.000000 33 H 2.467161 3.055844 0.000000 34 H 2.473985 3.062798 2.645427 0.000000 35 H 2.669509 2.480438 3.805008 1.771304 0.000000 36 H 6.722719 7.176386 5.126383 4.598805 6.002488 37 H 8.230341 7.788490 7.196361 6.053894 6.357387 38 H 2.600461 2.481389 1.761706 3.817364 4.313247 39 O 6.254970 4.777967 5.572089 6.263620 5.885824 40 O 7.093012 5.534613 6.865561 6.579918 5.763914 41 C 6.396342 4.725350 6.247356 6.700593 5.967922 42 C 6.471464 4.775533 6.606189 6.437403 5.431522 43 H 7.419512 5.745574 7.230029 7.790194 7.049683 44 H 5.751994 4.074996 5.827628 6.434920 5.684609 45 H 7.264611 5.534155 7.605146 7.333507 6.168712 46 H 5.580805 3.903029 5.971790 5.551328 4.413961 36 37 38 39 40 36 H 0.000000 37 H 4.283073 0.000000 38 H 6.707129 8.160929 0.000000 39 O 7.993020 6.895398 4.755747 0.000000 40 O 8.288736 6.010829 6.407018 2.484095 0.000000 41 C 9.041202 7.755416 5.225592 1.428583 2.374340 42 C 8.875827 7.088167 5.864232 2.386391 1.426961 43 H 9.975536 8.506578 6.119018 2.062922 2.862016 44 H 9.207244 8.355814 4.599908 2.061899 3.291962 45 H 9.891736 7.871791 6.787017 3.295286 2.057455 46 H 8.380603 6.858425 5.331302 2.868303 2.056304 41 42 43 44 45 41 C 0.000000 42 C 1.534481 0.000000 43 H 1.093849 2.180817 0.000000 44 H 1.090680 2.186384 1.775159 0.000000 45 H 2.181431 1.090613 2.389638 2.736045 0.000000 46 H 2.178794 1.089596 3.055733 2.402251 1.786402 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): 0.3052390 0.1508046 0.1138284 Leave Link 202 at Mon Mar 12 23:32:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2260.0761472988 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034097797 Hartrees. Nuclear repulsion after empirical dispersion term = 2260.0727375191 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3774 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 = 264 GePol: Fraction of low-weight points (<1% of avg) = 7.00% GePol: Cavity surface area = 414.503 Ang**2 GePol: Cavity volume = 525.583 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0089507607 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2260.0637867584 Hartrees. Leave Link 301 at Mon Mar 12 23:32:46 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50961 LenP2D= 108187. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.36D-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 23:32:49 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 23:32:50 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000055 0.000004 -0.000256 Rot= 1.000000 0.000011 -0.000041 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76421253691 Leave Link 401 at Mon Mar 12 23:32:59 2018, MaxMem= 3087007744 cpu: 113.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1646 70. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-11 for 2922 2893. E= -1556.37660054844 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37660054844 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=8.16D-04 OVMax= 1.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 E= -1556.37674616613 Delta-E= -0.000145617689 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37674616613 IErMin= 2 ErrMin= 7.49D-05 ErrMax= 7.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 1.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-01 0.108D+01 Coeff: -0.827D-01 0.108D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=2.94D-04 DE=-1.46D-04 OVMax= 6.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.61D-06 CP: 1.00D+00 1.12D+00 E= -1556.37675349687 Delta-E= -0.000007330735 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37675349687 IErMin= 3 ErrMin= 4.99D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.410D+00 0.645D+00 Coeff: -0.555D-01 0.410D+00 0.645D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.75D-04 DE=-7.33D-06 OVMax= 2.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.14D+00 8.72D-01 E= -1556.37675496381 Delta-E= -0.000001466946 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37675496381 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-04-0.706D-01 0.148D+00 0.923D+00 Coeff: -0.676D-04-0.706D-01 0.148D+00 0.923D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=3.29D-05 DE=-1.47D-06 OVMax= 8.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 1.15D+00 9.72D-01 1.05D+00 E= -1556.37675510530 Delta-E= -0.000000141485 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37675510530 IErMin= 5 ErrMin= 2.77D-06 ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-09 BMatP= 9.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.464D-01 0.317D-01 0.362D+00 0.650D+00 Coeff: 0.232D-02-0.464D-01 0.317D-01 0.362D+00 0.650D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=1.39D-05 DE=-1.41D-07 OVMax= 2.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.15D+00 9.86D-01 1.10D+00 8.50D-01 E= -1556.37675511395 Delta-E= -0.000000008652 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37675511395 IErMin= 6 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 9.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.130D-01-0.685D-02 0.410D-01 0.330D+00 0.647D+00 Coeff: 0.120D-02-0.130D-01-0.685D-02 0.410D-01 0.330D+00 0.647D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=6.19D-06 DE=-8.65D-09 OVMax= 7.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.15D+00 9.90D-01 1.10D+00 9.27D-01 CP: 7.95D-01 E= -1556.37675511578 Delta-E= -0.000000001831 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37675511578 IErMin= 7 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03 0.993D-03-0.590D-02-0.276D-01 0.369D-01 0.216D+00 Coeff-Com: 0.779D+00 Coeff: 0.142D-03 0.993D-03-0.590D-02-0.276D-01 0.369D-01 0.216D+00 Coeff: 0.779D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=3.43D-06 DE=-1.83D-09 OVMax= 2.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.15D+00 9.89D-01 1.11D+00 9.52D-01 CP: 8.79D-01 8.10D-01 E= -1556.37675511595 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37675511595 IErMin= 8 ErrMin= 8.76D-08 ErrMax= 8.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-04 0.196D-02-0.235D-02-0.186D-01-0.163D-01 0.423D-01 Coeff-Com: 0.394D+00 0.599D+00 Coeff: -0.541D-04 0.196D-02-0.235D-02-0.186D-01-0.163D-01 0.423D-01 Coeff: 0.394D+00 0.599D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=9.11D-07 DE=-1.69D-10 OVMax= 9.12D-07 Error on total polarization charges = 0.01636 SCF Done: E(RM062X) = -1556.37675512 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0036 KE= 1.550754038676D+03 PE=-8.179001130223D+03 EE= 2.811806549672D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.62 (included in total energy above) Leave Link 502 at Mon Mar 12 23:51:18 2018, MaxMem= 3087007744 cpu: 13112.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 12 23:51:18 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 0.43154276D+02 Leave Link 801 at Mon Mar 12 23:51:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 12 23:51:18 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 Mon Mar 12 23:51:19 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 12 23:51:19 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 23:51:19 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= 50961 LenP2D= 108187. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 290 Leave Link 701 at Mon Mar 12 23:51:45 2018, MaxMem= 3087007744 cpu: 304.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 12 23:51:45 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 23:57:01 2018, MaxMem= 3087007744 cpu: 3791.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.58056880D+00 6.32272101D-01-7.96273701D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000845570 -0.000140369 0.000428419 2 6 0.000214187 -0.000082257 0.000089367 3 6 -0.000054554 -0.000061338 -0.000193426 4 6 0.000342672 -0.000117115 0.000263912 5 6 -0.000213744 -0.000051842 -0.000213091 6 6 0.000176511 -0.000127122 0.000267031 7 6 -0.000056912 -0.000131916 -0.000036299 8 8 0.000590843 -0.000118494 0.000613854 9 14 -0.000545521 0.000383918 0.000281958 10 1 -0.000048445 -0.000062490 0.000011469 11 6 0.000506396 0.000068047 0.000138666 12 6 0.000193275 -0.000023978 0.000128354 13 6 -0.000188839 0.000073772 0.000008994 14 6 -0.000180830 -0.000031329 -0.000244389 15 6 -0.000175523 0.000109000 0.000027422 16 6 -0.000229030 -0.000162701 -0.000421061 17 6 -0.000217014 -0.000006863 -0.000155875 18 6 -0.000196710 -0.000130303 -0.000398037 19 1 -0.000000060 -0.000024947 0.000006592 20 1 -0.000018808 -0.000005496 0.000007503 21 1 0.000000041 0.000004691 -0.000007355 22 1 -0.000009250 0.000003699 0.000000649 23 1 -0.000021834 0.000013879 -0.000007910 24 1 -0.000056561 -0.000092991 0.000027381 25 1 -0.000033795 -0.000000144 0.000004489 26 6 0.000278257 0.000373517 -0.000572500 27 6 0.000322112 0.000230492 -0.001393809 28 1 -0.000010205 0.000052391 -0.000001367 29 1 -0.000024161 -0.000006921 0.000011807 30 1 -0.000031918 -0.000065441 0.000064697 31 1 0.000312429 0.000027898 -0.000053767 32 1 -0.000143293 -0.000240522 0.000133301 33 1 -0.000741035 -0.001049262 0.000583671 34 1 0.000023054 0.000098147 -0.000029907 35 1 -0.000061389 0.000067648 -0.000296426 36 1 0.000006595 0.000034334 -0.000032565 37 1 0.000005773 0.000001458 0.000003843 38 1 0.000150430 0.000692844 0.000701071 39 8 -0.000273129 0.000226282 0.000048599 40 8 -0.000220560 0.000125850 0.000117503 41 6 -0.000171268 0.000109720 0.000067332 42 6 -0.000079052 0.000092244 0.000034824 43 1 -0.000048318 -0.000032062 -0.000019759 44 1 0.000050204 -0.000042372 -0.000002870 45 1 0.000005169 0.000002493 -0.000006773 46 1 0.000028240 0.000015951 0.000014478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393809 RMS 0.000269546 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 12 23:57:01 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 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 2.251517 -0.158003 0.584423 2 6 2.070046 1.640974 0.635142 3 6 2.978247 2.486731 -0.000188 4 6 0.981208 2.181267 1.312282 5 6 2.800254 3.860693 0.046791 6 6 0.800858 3.557957 1.353270 7 6 1.710148 4.396095 0.723370 8 8 1.210876 -0.853785 1.390003 9 14 -1.412224 -0.950539 -0.212990 10 1 -0.499277 0.200456 -0.299694 11 6 3.962203 -0.602178 1.019661 12 6 2.368756 -0.692523 -1.161269 13 6 -3.075969 -0.275325 -0.695872 14 6 -4.267102 -0.869082 -0.268758 15 6 -3.153000 0.910470 -1.429281 16 6 -5.495087 -0.296304 -0.566233 17 6 -4.379037 1.484744 -1.737793 18 6 -5.550801 0.881725 -1.301555 19 1 -4.229158 -1.778126 0.320466 20 1 -2.241477 1.403819 -1.752263 21 1 -6.409705 -0.761915 -0.220729 22 1 -4.421566 2.405554 -2.305927 23 1 -6.508750 1.332261 -1.529831 24 1 1.641632 -1.501013 -1.269837 25 1 2.090464 0.099369 -1.855668 26 6 4.301537 -1.703513 0.009832 27 6 3.809767 -1.196711 -1.350368 28 1 1.570969 5.469101 0.757878 29 1 3.827620 2.077087 -0.537012 30 1 0.284765 1.511984 1.802765 31 1 5.366765 -1.930974 0.000239 32 1 3.769843 -2.620802 0.275359 33 1 4.450812 -0.371375 -1.677726 34 1 4.624186 0.256274 0.886311 35 1 4.007727 -0.916575 2.061862 36 1 3.508912 4.514585 -0.444838 37 1 -0.048242 3.975469 1.879108 38 1 3.858589 -1.971123 -2.117825 39 8 -0.783444 -2.195361 -1.108676 40 8 -1.623779 -1.784427 1.192563 41 6 -0.846534 -3.407884 -0.355911 42 6 -0.912158 -3.019554 1.127169 43 1 -1.737716 -3.967161 -0.655093 44 1 0.035117 -4.011198 -0.575648 45 1 -1.450747 -3.768503 1.708919 46 1 0.085793 -2.873224 1.539360 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26402 NET REACTION COORDINATE UP TO THIS POINT = 9.88462 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. Point Number 38 in FORWARD 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 23:57:02 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 2.257935 -0.159471 0.587913 2 6 0 2.074102 1.639283 0.637402 3 6 0 2.977287 2.485988 -0.003882 4 6 0 0.987554 2.178307 1.319275 5 6 0 2.796523 3.859694 0.041698 6 6 0 0.804450 3.554715 1.358930 7 6 0 1.708666 4.393851 0.722866 8 8 0 1.221183 -0.855251 1.398791 9 14 0 -1.416725 -0.947860 -0.210120 10 1 0 -0.502272 0.202252 -0.290928 11 6 0 3.971807 -0.600159 1.015149 12 6 0 2.367279 -0.696164 -1.157962 13 6 0 -3.080162 -0.273432 -0.696104 14 6 0 -4.271675 -0.870083 -0.273932 15 6 0 -3.157103 0.912748 -1.428930 16 6 0 -5.499817 -0.299548 -0.575299 17 6 0 -4.383273 1.484738 -1.741354 18 6 0 -5.555389 0.879024 -1.309810 19 1 0 -4.234125 -1.779763 0.314457 20 1 0 -2.245528 1.408173 -1.748534 21 1 0 -6.414704 -0.767159 -0.233190 22 1 0 -4.425660 2.406016 -2.308781 23 1 0 -6.513474 1.328107 -1.540773 24 1 0 1.641555 -1.507507 -1.259938 25 1 0 2.081712 0.093465 -1.852274 26 6 0 4.309137 -1.701144 0.003588 27 6 0 3.808025 -1.196074 -1.354148 28 1 0 1.567220 5.466708 0.756156 29 1 0 3.824808 2.077211 -0.544212 30 1 0 0.295159 1.507940 1.814677 31 1 0 5.376694 -1.922535 -0.013414 32 1 0 3.783253 -2.621423 0.275422 33 1 0 4.444137 -0.370288 -1.677374 34 1 0 4.630431 0.260567 0.878555 35 1 0 4.022467 -0.914334 2.056607 36 1 0 3.501158 4.514497 -0.454857 37 1 0 -0.042939 3.971279 1.888299 38 1 0 3.860253 -1.967127 -2.121226 39 8 0 -0.788414 -2.191865 -1.107404 40 8 0 -1.627393 -1.782744 1.194697 41 6 0 -0.848985 -3.405018 -0.354872 42 6 0 -0.913665 -3.016865 1.128280 43 1 0 -1.739592 -3.966222 -0.653585 44 1 0 0.033985 -4.006907 -0.575247 45 1 0 -1.450129 -3.766775 1.710713 46 1 0 0.084637 -2.868450 1.539174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808800 0.000000 3 C 2.804665 1.394238 0.000000 4 C 2.759341 1.391432 2.409243 0.000000 5 C 4.091713 2.409768 1.386297 2.780582 0.000000 6 C 4.062298 2.408631 2.778607 1.389101 2.407586 7 C 4.588316 2.780017 2.403643 2.405066 1.390233 8 O 1.488787 2.744063 4.026820 3.043580 5.153068 9 Si 3.842075 4.426903 5.580430 4.229956 6.397457 10 H 2.919238 3.092662 4.171952 2.952479 4.936555 11 C 1.820465 2.959574 3.398794 4.088781 4.713723 12 C 1.829775 2.960337 3.439492 4.037688 4.730674 13 C 5.491536 5.657133 6.692254 5.159370 7.222362 14 C 6.624467 6.884500 7.992722 6.284146 8.510573 15 C 5.877070 5.671251 6.491271 5.131516 6.803889 16 C 7.845725 7.911634 8.941310 7.198275 9.301034 17 C 7.227348 6.883317 7.628837 6.220472 7.769760 18 C 8.107272 7.910674 8.780338 7.170100 8.970251 19 H 6.696789 7.182472 8.384656 6.628870 9.017089 20 H 5.310148 4.940173 5.610998 4.522984 5.885335 21 H 8.732592 8.866156 9.942085 8.116609 10.311646 22 H 7.722888 7.177380 7.753875 6.520547 7.732908 23 H 9.147776 8.864972 9.683866 8.072678 9.776973 24 H 2.368898 3.699902 4.394298 4.545908 5.642256 25 H 2.459582 2.930545 3.153216 3.949996 4.275812 26 C 2.631657 4.068851 4.393854 5.273905 5.763017 27 C 2.692383 3.874534 4.008856 5.146717 5.341565 28 H 5.670916 3.862670 3.383879 3.386252 2.145724 29 H 2.956272 2.157073 1.085056 3.396000 2.139604 30 H 2.852665 2.137256 3.384900 1.083617 3.864068 31 H 3.632719 4.900737 5.019195 6.152846 6.332021 32 H 2.912980 4.604980 5.178150 5.651811 6.559965 33 H 3.155225 3.874742 3.620848 5.236717 4.854131 34 H 2.426858 2.914417 2.909309 4.140351 4.125198 35 H 2.416703 3.511585 4.110987 4.395314 5.324861 36 H 4.947621 3.390631 2.143051 3.863099 1.082518 37 H 4.903889 3.388925 3.861115 2.144867 3.388943 38 H 3.629666 4.879196 5.009292 6.105249 6.305680 39 O 4.035464 5.090779 6.105782 5.304831 7.126961 40 O 4.254290 5.071678 6.392320 4.747989 7.262063 41 C 4.590792 5.913883 7.033314 6.111396 8.137754 42 C 4.302992 5.554046 6.833937 5.535424 7.888803 43 H 5.657993 6.901636 8.018857 7.006050 9.072195 44 H 4.593655 6.124709 7.151726 6.538760 8.360362 45 H 5.293681 6.541992 7.851045 6.437353 8.887221 46 H 3.600929 5.009074 6.278412 5.131605 7.407070 6 7 8 9 10 6 C 0.000000 7 C 1.387924 0.000000 8 O 4.429793 5.314846 0.000000 9 Si 5.260107 6.258786 3.091234 0.000000 10 H 3.958354 4.846186 2.635102 1.471568 0.000000 11 C 5.235773 5.490662 2.788939 5.537008 4.729385 12 C 5.181424 5.466217 2.806391 3.909020 3.129412 13 C 5.828215 6.835926 4.819613 1.859585 2.652538 14 C 6.929078 8.029140 5.741926 2.856722 3.919004 15 C 5.517795 6.357988 5.503746 2.824230 2.974555 16 C 7.638087 8.699163 7.026925 4.150338 5.030718 17 C 6.388195 7.186587 6.837104 4.130693 4.337127 18 C 7.397908 8.321795 7.501077 4.655681 5.199051 19 H 7.411803 8.578874 5.638341 2.984123 4.268677 20 H 4.854518 5.536943 5.200657 2.933347 2.572508 21 H 8.563272 9.671567 7.808835 5.001298 5.991656 22 H 6.490429 7.125470 7.501253 4.970569 4.931660 23 H 8.180347 9.062363 8.557629 5.738250 6.242131 24 H 5.760669 6.225916 2.769655 3.281524 2.908307 25 H 4.891164 5.026313 3.494280 4.002510 3.021027 26 C 6.460947 6.665491 3.492504 5.779152 5.182597 27 C 6.241175 6.322069 3.792965 5.354290 4.654505 28 H 2.144964 1.082654 6.363953 7.140330 5.752711 29 H 3.863617 3.383839 4.376466 6.061051 4.722631 30 H 2.157862 3.393896 2.571995 3.614043 2.602747 31 H 7.265605 7.341203 4.516822 6.865801 6.257314 32 H 6.942041 7.329269 3.308401 5.484189 5.163295 33 H 6.154032 5.995079 4.481675 6.069277 5.168849 34 H 5.071518 5.064087 3.624730 6.262077 5.264573 35 H 5.551107 5.942169 2.878090 5.892706 5.218329 36 H 3.388693 2.148166 6.121152 7.354102 5.886407 37 H 1.082509 2.145908 5.013285 5.521647 4.377852 38 H 7.206952 7.292477 4.537783 5.704185 5.204596 39 O 6.453154 7.277152 3.479372 1.657541 2.545644 40 O 5.867650 7.035783 3.002713 1.647702 2.722718 41 C 7.355872 8.278010 3.723203 2.526045 3.624458 42 C 6.796380 7.871448 3.050135 2.514988 3.542049 43 H 8.190657 9.147454 4.759892 3.067802 4.363331 44 H 7.843009 8.663855 3.903742 3.405238 4.252697 45 H 7.668839 8.806227 3.963606 3.411304 4.545127 46 H 6.465885 7.486310 2.316121 3.000464 3.622561 11 12 13 14 15 11 C 0.000000 12 C 2.702987 0.000000 13 C 7.263980 5.483304 0.000000 14 C 8.348029 6.699811 1.397829 0.000000 15 C 7.686596 5.760279 1.396415 2.398911 0.000000 16 C 9.608930 7.898607 2.422810 1.387323 2.772481 17 C 9.041707 7.118050 2.425244 2.776862 1.388623 18 C 9.917705 8.079167 2.798489 2.404234 2.401479 19 H 8.319841 6.849872 2.149860 1.084035 3.383636 20 H 7.094124 5.104409 2.152212 3.386764 1.085616 21 H 10.462593 8.830825 3.402532 2.145886 3.855365 22 H 9.518563 7.555919 3.404487 3.859682 2.147842 23 H 10.963213 9.116577 3.881497 3.385643 3.383823 24 H 3.380735 1.093321 4.912785 6.028666 5.377110 25 H 3.503667 1.089555 5.302479 6.617032 5.319363 26 C 1.532714 2.475883 7.558417 8.625429 8.039234 27 C 2.448572 1.537579 6.980789 8.158106 7.277756 28 H 6.531156 6.502687 7.527047 8.678059 6.916097 29 H 3.101858 3.192599 7.295698 8.620478 7.133427 30 H 4.312895 4.241266 4.568381 5.556371 4.774239 31 H 2.186396 3.445367 8.643148 9.709096 9.103198 32 H 2.160615 2.786789 7.318701 8.261407 7.972686 33 H 2.743285 2.165485 7.588633 8.842218 7.712766 34 H 1.092380 3.191331 7.887835 9.047325 8.148344 35 H 1.088994 3.622251 7.644313 8.615461 8.187394 36 H 5.342484 5.378757 8.142251 9.457451 7.632422 37 H 6.146432 6.072387 5.824212 6.782053 5.482394 38 H 3.423141 2.184536 7.284843 8.410961 7.616839 39 O 5.449629 3.492574 3.016895 3.817708 3.918250 40 O 5.725538 4.761624 2.822001 3.159438 4.060678 41 C 5.743189 4.281028 3.860235 4.259959 5.012395 42 C 5.451706 4.623543 3.943160 4.225057 5.197518 43 H 6.836309 5.273904 3.928820 4.017668 5.139537 44 H 5.444422 4.092046 4.863265 5.335651 5.925776 45 H 6.317329 5.677196 4.544581 4.504527 5.888043 46 H 4.530986 4.147749 4.663319 5.124284 5.797929 16 17 18 19 20 16 C 0.000000 17 C 2.406248 0.000000 18 C 1.389830 1.388155 0.000000 19 H 2.141187 3.860774 3.384248 0.000000 20 H 3.857873 2.139128 3.380482 4.286419 0.000000 21 H 1.082921 3.387080 2.146498 2.465808 4.940684 22 H 3.388045 1.082831 2.146144 4.943563 2.462223 23 H 2.146834 2.145349 1.083026 4.277401 4.273750 24 H 7.275101 6.744171 7.582481 6.089044 4.883577 25 H 7.698357 6.613923 7.696537 6.934948 4.523740 26 C 9.925480 9.420863 10.280620 8.549278 7.463338 27 C 9.383298 8.627517 9.590700 8.234143 6.601753 28 H 9.217673 7.583009 8.720472 9.293119 6.105918 29 H 9.622815 8.316055 9.487354 8.975521 6.224707 30 H 6.523860 5.876532 6.662347 5.794314 4.377387 31 H 11.011280 10.481042 11.359569 9.617470 8.497207 32 H 9.606780 9.360560 10.098333 8.061530 7.528628 33 H 10.005088 9.020443 10.083968 9.014779 6.922399 34 H 10.249358 9.466223 10.436587 9.113809 7.449658 35 H 9.898423 9.530820 10.309424 8.482651 7.691612 36 H 10.208187 8.543932 9.796359 10.002208 6.659373 37 H 7.354372 6.180273 7.083576 7.288176 4.964622 38 H 9.632322 8.945133 9.869817 8.454976 6.986566 39 O 5.105029 5.180957 5.674097 3.750259 3.936305 40 O 4.508705 5.185722 5.365325 2.751342 4.384820 41 C 5.596675 6.190576 6.435461 3.814266 5.201867 42 C 5.596319 6.366900 6.532063 3.635682 5.443425 43 H 5.252611 6.155100 6.202205 3.455489 5.508085 44 H 6.660892 7.143539 7.460095 4.895764 5.991316 45 H 5.800645 6.935308 6.896388 3.694371 6.275279 46 H 6.500491 7.048002 7.346439 4.619186 5.876070 21 22 23 24 25 21 H 0.000000 22 H 4.281754 0.000000 23 H 2.471774 2.471981 0.000000 24 H 8.155099 7.295672 8.638522 0.000000 25 H 8.692018 6.921140 8.688992 1.762870 0.000000 26 C 10.767040 9.925346 11.344175 2.958038 3.409731 27 C 10.292944 9.037696 10.627307 2.190767 2.211605 28 H 10.176003 7.394342 9.364909 7.260154 5.995027 29 H 10.631782 8.443461 10.413182 4.257823 2.946974 30 H 7.375100 6.332107 7.592685 4.512090 4.317295 31 H 11.849905 10.958613 12.420772 3.959461 4.278150 32 H 10.377635 9.966920 11.176758 2.860945 3.846160 33 H 10.961642 9.315569 11.089294 3.053192 2.413858 34 H 11.148417 9.837420 11.453357 4.078311 3.739160 35 H 10.686411 10.072348 11.356748 4.125539 4.479011 36 H 11.236964 8.409350 10.565281 6.353803 4.849033 37 H 8.219058 6.266879 7.785417 6.539573 5.791672 38 H 10.515671 9.371014 10.899986 2.423982 2.735248 39 O 5.869342 5.984427 6.734561 2.529103 3.743686 40 O 5.097903 6.135989 6.405776 4.097195 5.153800 41 C 6.160384 7.097779 7.476313 3.259215 4.803184 42 C 6.097230 7.318137 7.573670 3.809317 5.246916 43 H 5.680441 7.110559 7.183799 4.224346 5.702655 44 H 7.224857 8.001197 8.500813 3.049604 4.757839 45 H 6.117472 7.944398 7.884633 4.846397 6.330104 46 H 7.056779 7.935334 8.404298 3.480113 4.925766 26 27 28 29 30 26 C 0.000000 27 C 1.532859 0.000000 28 H 7.711198 7.339432 0.000000 29 H 3.848457 3.372043 4.275085 0.000000 30 H 5.448879 5.449163 4.290740 4.283322 0.000000 31 H 1.090404 2.187701 8.348967 4.322970 6.397818 32 H 1.094240 2.165117 8.399986 4.769768 5.620297 33 H 2.148263 1.091346 6.947607 2.767287 5.739005 34 H 2.171890 2.789824 6.041700 2.444072 4.607260 35 H 2.217236 3.429084 6.959678 3.968964 4.451827 36 H 6.284679 5.789086 2.472524 2.460304 4.946575 37 H 7.393855 7.214218 2.471977 4.946117 2.487523 38 H 2.187940 1.088879 8.294531 4.341071 6.346442 39 O 5.240242 4.709536 8.226519 6.310626 4.837483 40 O 6.055394 6.031962 7.934258 6.902866 3.861242 41 C 5.444071 5.250308 9.261747 7.206596 5.491190 42 C 5.502155 5.636673 8.846710 7.155415 4.733525 43 H 6.492270 6.240237 10.094679 8.215691 6.340266 44 H 4.891679 4.769785 9.688800 7.168528 6.016103 45 H 6.352185 6.606819 9.760778 8.189128 5.556929 46 H 4.644031 5.003176 8.502120 6.541326 4.390104 31 32 33 34 35 31 H 0.000000 32 H 1.763781 0.000000 33 H 2.459247 3.052505 0.000000 34 H 2.473551 3.063878 2.639215 0.000000 35 H 2.671215 2.478709 3.796895 1.771390 0.000000 36 H 6.719218 7.178735 5.122976 4.598822 6.004284 37 H 8.229580 7.791331 7.190068 6.052219 6.358072 38 H 2.597009 2.485549 1.757219 3.815034 4.311494 39 O 6.267209 4.795505 5.569793 6.270753 5.898104 40 O 7.108890 5.551895 6.863476 6.590556 5.780826 41 C 6.408856 4.740140 6.243055 6.706852 5.979112 42 C 6.486111 4.790071 6.601674 6.445225 5.444982 43 H 7.431554 5.759631 7.226160 7.796819 7.061195 44 H 5.762361 4.086590 5.821437 6.438338 5.691982 45 H 7.278691 5.546186 7.599844 7.340653 6.181049 46 H 5.595637 3.916357 5.965923 5.558004 4.426377 36 37 38 39 40 36 H 0.000000 37 H 4.283234 0.000000 38 H 6.702028 8.159404 0.000000 39 O 7.987586 6.893063 4.763239 0.000000 40 O 8.287239 6.008358 6.414328 2.484136 0.000000 41 C 9.036175 7.751857 5.231105 1.428886 2.374627 42 C 8.872339 7.083075 5.869543 2.386336 1.427191 43 H 9.971336 8.505512 6.124428 2.063743 2.862919 44 H 9.200550 8.350236 4.603377 2.062501 3.292382 45 H 9.888600 7.866969 6.791365 3.295450 2.057686 46 H 8.375959 6.849822 5.335372 2.867815 2.056324 41 42 43 44 45 41 C 0.000000 42 C 1.534466 0.000000 43 H 1.094239 2.181393 0.000000 44 H 1.091088 2.186374 1.775772 0.000000 45 H 2.181486 1.090590 2.390286 2.736032 0.000000 46 H 2.178753 1.089710 3.056322 2.401963 1.786594 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): 0.3053724 0.1504426 0.1136925 Leave Link 202 at Mon Mar 12 23:57:03 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 2259.1615930099 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034061563 Hartrees. Nuclear repulsion after empirical dispersion term = 2259.1581868537 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3775 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 = 263 GePol: Fraction of low-weight points (<1% of avg) = 6.97% GePol: Cavity surface area = 414.820 Ang**2 GePol: Cavity volume = 525.973 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0089601701 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2259.1492266836 Hartrees. Leave Link 301 at Mon Mar 12 23:57:03 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= 50948 LenP2D= 108149. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.37D-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 23:57:06 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 12 23:57:07 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000019 0.000027 -0.000169 Rot= 1.000000 0.000010 -0.000031 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76447988675 Leave Link 401 at Mon Mar 12 23:57:16 2018, MaxMem= 3087007744 cpu: 113.8 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 9.01D-15 for 2240 607. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-11 for 3775 3760. E= -1556.37672679181 DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37672679181 IErMin= 1 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 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= 0.735 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=8.32D-04 OVMax= 2.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 E= -1556.37687476106 Delta-E= -0.000147969250 Rises=F Damp=F DIIS: error= 8.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37687476106 IErMin= 2 ErrMin= 8.25D-05 ErrMax= 8.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 1.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-01 0.109D+01 Coeff: -0.864D-01 0.109D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=2.29D-04 DE=-1.48D-04 OVMax= 6.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.11D+00 E= -1556.37688239214 Delta-E= -0.000007631077 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37688239214 IErMin= 3 ErrMin= 5.29D-05 ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-01 0.416D+00 0.640D+00 Coeff: -0.556D-01 0.416D+00 0.640D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.35D-04 DE=-7.63D-06 OVMax= 2.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.14D+00 9.12D-01 E= -1556.37688374471 Delta-E= -0.000001352569 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37688374471 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02-0.331D-01 0.231D+00 0.808D+00 Coeff: -0.536D-02-0.331D-01 0.231D+00 0.808D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=1.01D-04 DE=-1.35D-06 OVMax= 9.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.32D-07 CP: 1.00D+00 1.14D+00 1.03D+00 7.71D-01 E= -1556.37688391990 Delta-E= -0.000000175189 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37688391990 IErMin= 5 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.611D-01 0.643D-01 0.449D+00 0.546D+00 Coeff: 0.259D-02-0.611D-01 0.643D-01 0.449D+00 0.546D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=4.12D-05 DE=-1.75D-07 OVMax= 3.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.14D+00 1.04D+00 9.05D-01 6.87D-01 E= -1556.37688396099 Delta-E= -0.000000041089 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37688396099 IErMin= 6 ErrMin= 8.35D-07 ErrMax= 8.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 5.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.172D-01-0.185D-02 0.652D-01 0.171D+00 0.782D+00 Coeff: 0.139D-02-0.172D-01-0.185D-02 0.652D-01 0.171D+00 0.782D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=7.39D-06 DE=-4.11D-08 OVMax= 7.67D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 1.00D+00 1.14D+00 1.05D+00 9.10D-01 7.35D-01 CP: 9.42D-01 E= -1556.37688396230 Delta-E= -0.000000001307 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37688396230 IErMin= 7 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.825D-03-0.710D-02-0.185D-01 0.149D-01 0.305D+00 Coeff-Com: 0.706D+00 Coeff: 0.304D-03-0.825D-03-0.710D-02-0.185D-01 0.149D-01 0.305D+00 Coeff: 0.706D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=1.31D-06 DE=-1.31D-09 OVMax= 2.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.14D+00 1.05D+00 9.10D-01 7.44D-01 CP: 1.03D+00 8.46D-01 E= -1556.37688396266 Delta-E= -0.000000000361 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37688396266 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-04 0.214D-02-0.330D-02-0.186D-01-0.169D-01 0.387D-01 Coeff-Com: 0.348D+00 0.650D+00 Coeff: -0.476D-04 0.214D-02-0.330D-02-0.186D-01-0.169D-01 0.387D-01 Coeff: 0.348D+00 0.650D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.67D-09 MaxDP=8.29D-07 DE=-3.61D-10 OVMax= 9.01D-07 Error on total polarization charges = 0.01634 SCF Done: E(RM062X) = -1556.37688396 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0036 KE= 1.550751843293D+03 PE=-8.177163173767D+03 EE= 2.810885219828D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.62 (included in total energy above) Leave Link 502 at Tue Mar 13 00:15:34 2018, MaxMem= 3087007744 cpu: 13097.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 00:15:34 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 0.43295618D+02 Leave Link 801 at Tue Mar 13 00:15:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 00:15:34 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 00:15:35 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 00:15:35 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 00:15:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50948 LenP2D= 108149. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 292 Leave Link 701 at Tue Mar 13 00:16:00 2018, MaxMem= 3087007744 cpu: 307.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 00:16:01 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 00:21:16 2018, MaxMem= 3087007744 cpu: 3785.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.57194385D+00 6.33141032D-01-8.07844651D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000660015 -0.000242594 0.000390976 2 6 0.000204012 -0.000027399 0.000054876 3 6 -0.000102791 -0.000056756 -0.000154944 4 6 0.000257675 -0.000193402 0.000361553 5 6 -0.000157048 -0.000015254 -0.000269410 6 6 0.000203529 -0.000116292 0.000235936 7 6 -0.000105691 -0.000130740 -0.000000244 8 8 0.000642388 -0.000048673 0.000465629 9 14 -0.000676739 0.000313875 0.000141699 10 1 0.000020713 -0.000022656 0.000000619 11 6 0.000384112 0.000116556 -0.000345935 12 6 -0.000342371 -0.000326978 0.000137576 13 6 -0.000109469 0.000068903 0.000034005 14 6 -0.000176412 -0.000044860 -0.000218376 15 6 -0.000177775 0.000115743 0.000031747 16 6 -0.000196529 -0.000151410 -0.000400607 17 6 -0.000196110 0.000002921 -0.000144727 18 6 -0.000202194 -0.000113105 -0.000368031 19 1 0.000004426 0.000008564 -0.000009667 20 1 -0.000013390 0.000001261 0.000011605 21 1 0.000013469 -0.000009532 -0.000022980 22 1 -0.000001691 -0.000014002 0.000002200 23 1 0.000030122 -0.000028358 -0.000010861 24 1 0.000154795 0.000159454 -0.000013471 25 1 0.000035673 -0.000084167 0.000072025 26 6 0.000501578 -0.000221108 -0.000100657 27 6 -0.000343912 -0.000255144 0.000864251 28 1 -0.000003647 -0.000024077 0.000000388 29 1 -0.000010680 0.000005006 -0.000014966 30 1 0.000081809 0.000079273 -0.000057687 31 1 -0.000430332 0.000014807 0.000045730 32 1 0.000269851 0.000406942 -0.000257760 33 1 0.000515215 0.000824876 -0.000500404 34 1 0.000008481 -0.000028531 -0.000001761 35 1 0.000014902 -0.000009695 0.000041706 36 1 -0.000055596 -0.000049938 0.000028389 37 1 0.000019371 -0.000002039 0.000008347 38 1 -0.000102623 -0.000435059 -0.000439441 39 8 -0.000238883 0.000083156 0.000139859 40 8 -0.000184875 0.000041760 0.000207299 41 6 -0.000097364 0.000052084 -0.000056324 42 6 -0.000040780 0.000100509 0.000063653 43 1 0.000149794 0.000150512 0.000035927 44 1 -0.000178464 0.000101988 0.000021137 45 1 -0.000001966 0.000011985 0.000000678 46 1 -0.000024598 -0.000008406 -0.000009556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864251 RMS 0.000229199 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 00:21:16 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 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 2.257935 -0.159471 0.587913 2 6 2.074102 1.639283 0.637402 3 6 2.977287 2.485988 -0.003882 4 6 0.987554 2.178307 1.319275 5 6 2.796523 3.859694 0.041698 6 6 0.804450 3.554715 1.358930 7 6 1.708666 4.393851 0.722866 8 8 1.221183 -0.855251 1.398791 9 14 -1.416725 -0.947860 -0.210120 10 1 -0.502272 0.202252 -0.290928 11 6 3.971807 -0.600159 1.015149 12 6 2.367279 -0.696164 -1.157962 13 6 -3.080162 -0.273432 -0.696104 14 6 -4.271675 -0.870083 -0.273932 15 6 -3.157103 0.912748 -1.428930 16 6 -5.499817 -0.299548 -0.575299 17 6 -4.383273 1.484738 -1.741354 18 6 -5.555389 0.879024 -1.309810 19 1 -4.234125 -1.779763 0.314457 20 1 -2.245528 1.408173 -1.748534 21 1 -6.414704 -0.767159 -0.233190 22 1 -4.425660 2.406016 -2.308781 23 1 -6.513474 1.328107 -1.540773 24 1 1.641555 -1.507507 -1.259938 25 1 2.081712 0.093465 -1.852274 26 6 4.309137 -1.701144 0.003588 27 6 3.808025 -1.196074 -1.354148 28 1 1.567220 5.466708 0.756156 29 1 3.824808 2.077211 -0.544212 30 1 0.295159 1.507940 1.814677 31 1 5.376694 -1.922535 -0.013414 32 1 3.783253 -2.621423 0.275422 33 1 4.444137 -0.370288 -1.677374 34 1 4.630431 0.260567 0.878555 35 1 4.022467 -0.914334 2.056607 36 1 3.501158 4.514497 -0.454857 37 1 -0.042939 3.971279 1.888299 38 1 3.860253 -1.967127 -2.121226 39 8 -0.788414 -2.191865 -1.107404 40 8 -1.627393 -1.782744 1.194697 41 6 -0.848985 -3.405018 -0.354872 42 6 -0.913665 -3.016865 1.128280 43 1 -1.739592 -3.966222 -0.653585 44 1 0.033985 -4.006907 -0.575247 45 1 -1.450129 -3.766775 1.710713 46 1 0.084637 -2.868450 1.539174 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26429 NET REACTION COORDINATE UP TO THIS POINT = 10.14891 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. Point Number 39 in FORWARD 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 00:21:17 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 2.263803 -0.161297 0.591317 2 6 0 2.078128 1.637440 0.639070 3 6 0 2.976061 2.485134 -0.008328 4 6 0 0.994301 2.175220 1.326319 5 6 0 2.792620 3.858544 0.036139 6 6 0 0.808531 3.551304 1.365013 7 6 0 1.707387 4.391422 0.722554 8 8 0 1.231215 -0.856492 1.407825 9 14 0 -1.422219 -0.945536 -0.208097 10 1 0 -0.504353 0.202320 -0.283917 11 6 0 3.980641 -0.598319 1.010874 12 6 0 2.366459 -0.699787 -1.154131 13 6 0 -3.084187 -0.271254 -0.695949 14 6 0 -4.275904 -0.871033 -0.278747 15 6 0 -3.161009 0.915451 -1.428019 16 6 0 -5.504182 -0.303181 -0.584448 17 6 0 -4.387330 1.484834 -1.744546 18 6 0 -5.559665 0.875872 -1.318180 19 1 0 -4.238498 -1.781289 0.308764 20 1 0 -2.249402 1.413080 -1.744070 21 1 0 -6.419231 -0.773560 -0.246622 22 1 0 -4.429647 2.406376 -2.311477 23 1 0 -6.517858 1.322539 -1.552838 24 1 0 1.643862 -1.513276 -1.252932 25 1 0 2.075286 0.088175 -1.847636 26 6 0 4.317239 -1.697449 -0.002342 27 6 0 3.808766 -1.194123 -1.357173 28 1 0 1.563839 5.464023 0.754892 29 1 0 3.821496 2.077526 -0.552914 30 1 0 0.305718 1.504217 1.825784 31 1 0 5.383334 -1.918281 -0.021794 32 1 0 3.794231 -2.617611 0.267061 33 1 0 4.440123 -0.364434 -1.690131 34 1 0 4.636781 0.263882 0.871985 35 1 0 4.036365 -0.912922 2.051919 36 1 0 3.493235 4.514006 -0.465134 37 1 0 -0.036819 3.966820 1.898547 38 1 0 3.856869 -1.967309 -2.124506 39 8 0 -0.791998 -2.188759 -1.105503 40 8 0 -1.630447 -1.780869 1.197283 41 6 0 -0.853713 -3.401707 -0.353848 42 6 0 -0.915422 -3.014378 1.129424 43 1 0 -1.745805 -3.959386 -0.651186 44 1 0 0.026286 -4.005447 -0.576458 45 1 0 -1.450043 -3.764762 1.712881 46 1 0 0.083528 -2.864832 1.538150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808926 0.000000 3 C 2.805439 1.394272 0.000000 4 C 2.758836 1.391473 2.409296 0.000000 5 C 4.092309 2.409839 1.386319 2.780664 0.000000 6 C 4.061998 2.408680 2.778664 1.389105 2.407678 7 C 4.588473 2.780078 2.403676 2.405115 1.390272 8 O 1.488698 2.743710 4.026965 3.042047 5.152773 9 Si 3.852383 4.431917 5.581602 4.234751 6.395600 10 H 2.925908 3.095268 4.171388 2.954853 4.933603 11 C 1.820590 2.959124 3.399358 4.087817 4.714353 12 C 1.829507 2.959955 3.439215 4.037464 4.730405 13 C 5.501831 5.663469 6.693064 5.168062 7.219975 14 C 6.635397 6.892644 7.995498 6.295312 8.510704 15 C 5.887758 5.678264 6.491769 5.141984 6.800827 16 C 7.857744 7.921769 8.945454 7.212751 9.302795 17 C 7.239031 6.892537 7.631159 6.234484 7.768978 18 C 8.119639 7.921281 8.784307 7.185829 8.971687 19 H 6.707020 7.190033 8.387656 6.638641 9.017685 20 H 5.319935 4.945423 5.609596 4.530977 5.879747 21 H 8.744832 8.877076 9.947230 8.132029 10.314772 22 H 7.734431 7.186663 7.755979 6.534998 7.731832 23 H 9.160608 8.876632 9.688738 8.090064 9.779630 24 H 2.369267 3.700712 4.394437 4.547468 5.642499 25 H 2.458915 2.929836 3.152754 3.949465 4.275378 26 C 2.632259 4.067741 4.392357 5.273028 5.761510 27 C 2.692629 3.872705 4.006209 5.145368 5.338849 28 H 5.671061 3.862725 3.383882 3.386315 2.145710 29 H 2.957702 2.157275 1.085116 3.396188 2.139531 30 H 2.851656 2.137164 3.384804 1.083446 3.863982 31 H 3.632405 4.899417 5.018487 6.151241 6.331418 32 H 2.912186 4.603137 5.175254 5.650918 6.557220 33 H 3.159531 3.874494 3.618284 5.236650 4.850548 34 H 2.427052 2.913352 2.909795 4.138514 4.125671 35 H 2.416666 3.512148 4.112864 4.395142 5.327022 36 H 4.948338 3.390638 2.143002 3.863146 1.082482 37 H 4.903373 3.388996 3.861220 2.144874 3.389102 38 H 3.629770 4.878063 5.007822 6.104346 6.304092 39 O 4.040757 5.091263 6.103060 5.305557 7.121987 40 O 4.260914 5.074443 6.393137 4.749378 7.260493 41 C 4.594833 5.913931 7.031462 6.110665 8.133823 42 C 4.305473 5.553485 6.832478 5.533329 7.885550 43 H 5.660940 6.900122 8.015057 7.003720 9.065856 44 H 4.598659 6.126152 7.152034 6.538979 8.358841 45 H 5.294857 6.541013 7.849469 6.434876 8.884055 46 H 3.599888 5.005720 6.275387 5.126061 7.402634 6 7 8 9 10 6 C 0.000000 7 C 1.387982 0.000000 8 O 4.428222 5.313844 0.000000 9 Si 5.260464 6.256490 3.108029 0.000000 10 H 3.957060 4.842867 2.644857 1.471666 0.000000 11 C 5.235176 5.490750 2.789905 5.549536 4.736315 12 C 5.181215 5.465961 2.806591 3.912730 3.132512 13 C 5.832046 6.834609 4.836431 1.858707 2.655106 14 C 6.936172 8.030928 5.759608 2.855531 3.921315 15 C 5.523223 6.356778 5.520274 2.823981 2.979152 16 C 7.649038 8.703694 7.045628 4.149298 5.034296 17 C 6.398173 7.188909 6.854728 4.130285 4.342325 18 C 7.410220 8.326688 7.519856 4.654918 5.203801 19 H 7.417863 8.580625 5.655169 2.982793 4.269638 20 H 4.856886 5.532715 5.215371 2.933686 2.577437 21 H 8.575683 9.677720 7.827732 5.000118 5.994957 22 H 6.501226 7.128039 7.518302 4.970326 4.937286 23 H 8.194950 9.069184 8.576819 5.737423 6.247182 24 H 5.762063 6.226720 2.771511 3.288596 2.914976 25 H 4.890709 5.025850 3.493262 3.998649 3.018739 26 C 6.459883 6.664170 3.495615 5.792157 5.190005 27 C 6.239453 6.319761 3.795126 5.361472 4.658854 28 H 2.145048 1.082647 6.362851 7.136269 5.748222 29 H 3.863732 3.383843 4.377501 6.062537 4.722470 30 H 2.157705 3.393780 2.569860 3.622669 2.608063 31 H 7.264187 7.340231 4.517887 6.877245 6.263427 32 H 6.940851 7.327274 3.312392 5.498452 5.170437 33 H 6.152671 5.992251 4.487377 6.074633 5.171701 34 H 5.070081 5.063623 3.624948 6.272221 5.269835 35 H 5.551582 5.943688 2.878699 5.908035 5.226664 36 H 3.388786 2.148228 6.121026 7.350807 5.882532 37 H 1.082557 2.146043 5.011293 5.521641 4.376437 38 H 7.205845 7.291056 4.539311 5.708364 5.207237 39 O 6.450849 7.272379 3.490723 1.657745 2.544602 40 O 5.865902 7.033042 3.014616 1.648100 2.719390 41 C 7.352679 8.273496 3.732095 2.525316 3.621595 42 C 6.792325 7.867054 3.056473 2.515137 3.537465 43 H 8.185362 9.140443 4.767612 3.063385 4.358427 44 H 7.841281 8.661463 3.912180 3.405424 4.251171 45 H 7.664658 8.801900 3.967396 3.411593 4.540845 46 H 6.459288 7.480330 2.316808 3.000058 3.615654 11 12 13 14 15 11 C 0.000000 12 C 2.702429 0.000000 13 C 7.275439 5.486631 0.000000 14 C 8.361102 6.701985 1.397849 0.000000 15 C 7.696939 5.765146 1.396458 2.399029 0.000000 16 C 9.622579 7.901191 2.422772 1.387291 2.772568 17 C 9.052889 7.122838 2.425197 2.776885 1.388614 18 C 9.930517 8.082886 2.798403 2.404192 2.401495 19 H 8.333464 6.850924 2.149904 1.084036 3.383755 20 H 7.102737 5.110617 2.152302 3.386894 1.085611 21 H 10.477086 8.832744 3.402458 2.145783 3.855446 22 H 9.528859 7.561399 3.404393 3.859668 2.147742 23 H 10.976374 9.120299 3.881305 3.385472 3.383745 24 H 3.379719 1.092553 4.920091 6.033666 5.386664 25 H 3.503245 1.089318 5.298655 6.612043 5.317824 26 C 1.532315 2.475376 7.569427 8.637213 8.048850 27 C 2.447890 1.538130 6.985822 8.162675 7.282382 28 H 6.531344 6.502393 7.523462 8.677784 6.912221 29 H 3.103370 3.192501 7.295594 8.621894 7.132434 30 H 4.311588 4.240775 4.582891 5.573341 4.790833 31 H 2.185463 3.445061 8.652519 9.719240 9.111163 32 H 2.159988 2.781433 7.331127 8.274994 7.983182 33 H 2.749773 2.167911 7.590278 8.844081 7.712588 34 H 1.092337 3.191890 7.896717 9.058045 8.155985 35 H 1.088970 3.621155 7.659293 8.632935 8.200921 36 H 5.343410 5.378473 8.137227 9.454782 7.625990 37 H 6.145604 6.072216 5.829162 6.790823 5.489760 38 H 3.423457 2.183933 7.286676 8.411340 7.618794 39 O 5.457713 3.492171 3.016403 3.815432 3.918207 40 O 5.737376 4.761633 2.824292 3.163054 4.062631 41 C 5.752602 4.279057 3.858988 4.256917 5.011518 42 C 5.461028 4.619816 3.944650 4.227258 5.198724 43 H 6.844808 5.271495 3.923722 4.009742 5.135203 44 H 5.455737 4.091149 4.861432 5.331230 5.924461 45 H 6.325465 5.672699 4.547251 4.508407 5.890420 46 H 4.539008 4.140963 4.663932 5.126499 5.797906 16 17 18 19 20 16 C 0.000000 17 C 2.406280 0.000000 18 C 1.389823 1.388161 0.000000 19 H 2.141164 3.860802 3.384218 0.000000 20 H 3.857962 2.139132 3.380505 4.286563 0.000000 21 H 1.082911 3.387143 2.146559 2.465678 4.940771 22 H 3.388061 1.082793 2.146164 4.943555 2.462124 23 H 2.146691 2.145283 1.082917 4.277241 4.273696 24 H 7.280503 6.753193 7.589669 6.092034 4.895128 25 H 7.693968 6.612616 7.693716 6.928840 4.524271 26 C 9.936958 9.430361 10.291095 8.561801 7.471933 27 C 9.387325 8.631504 9.594472 8.238845 6.606708 28 H 9.220162 7.582714 8.723133 9.293045 6.098832 29 H 9.624813 8.316015 9.488719 8.977552 6.222230 30 H 6.544528 5.896807 6.684463 5.809113 4.390991 31 H 11.021031 10.488800 11.368250 9.628483 8.504284 32 H 9.619883 9.370943 10.110034 8.076256 7.537680 33 H 10.005773 9.019239 10.083276 9.017844 6.921865 34 H 10.260697 9.474785 10.446955 9.125268 7.455462 35 H 9.916866 9.545733 10.326719 8.500941 7.702641 36 H 10.206520 8.539092 9.793809 10.000467 6.650511 37 H 7.368191 6.193491 7.099515 7.295359 4.968478 38 H 9.631738 8.945864 9.869395 8.455198 6.989872 39 O 5.102115 5.179775 5.671669 3.747605 3.937643 40 O 4.512643 5.188408 5.368853 2.755249 4.385883 41 C 5.592933 6.188600 6.432231 3.810719 5.202195 42 C 5.598631 6.368419 6.534049 3.638245 5.444158 43 H 5.243823 6.149197 6.194362 3.446612 5.505579 44 H 6.655292 7.140561 7.455217 4.890693 5.991870 45 H 5.804852 6.938279 6.900131 3.698810 6.276904 46 H 6.503074 7.048706 7.348272 4.622268 5.875037 21 22 23 24 25 21 H 0.000000 22 H 4.281829 0.000000 23 H 2.471752 2.472015 0.000000 24 H 8.159246 7.305593 8.645545 0.000000 25 H 8.686924 6.921226 8.686351 1.761943 0.000000 26 C 10.778915 9.933856 11.354456 2.957168 3.408799 27 C 10.296704 9.041335 10.630664 2.190784 2.211288 28 H 10.180367 7.394166 9.369703 7.260885 5.994537 29 H 10.634613 8.442870 10.414994 4.257461 2.946705 30 H 7.396491 6.352519 7.616382 4.513799 4.316313 31 H 11.860078 10.965395 12.429214 3.957699 4.278170 32 H 10.391304 9.976045 11.188208 2.855525 3.840311 33 H 10.962512 9.313231 11.087924 3.054514 2.412906 34 H 11.160778 9.845041 11.464140 4.078128 3.740116 35 H 10.706175 10.086145 11.374672 4.123898 4.478230 36 H 11.236685 8.403758 10.563643 6.353655 4.848698 37 H 8.234569 6.281419 7.804367 6.541250 5.791266 38 H 10.514263 9.371790 10.898847 2.421403 2.734175 39 O 5.865680 5.983488 6.731626 2.532079 3.735841 40 O 5.102155 6.138399 6.409453 4.098324 5.147555 41 C 6.155781 7.096016 7.472524 3.257668 4.794759 42 C 6.099728 7.319437 7.575663 3.805109 5.237657 43 H 5.670456 7.105104 7.175249 4.223197 5.693416 44 H 7.217934 7.998569 8.495090 3.047143 4.751003 45 H 6.122072 7.947103 7.888491 4.841227 6.320629 46 H 7.060078 7.935616 8.406341 3.471525 4.914356 26 27 28 29 30 26 C 0.000000 27 C 1.532139 0.000000 28 H 7.709818 7.336990 0.000000 29 H 3.846989 3.369077 4.275013 0.000000 30 H 5.448395 5.448265 4.290657 4.283407 0.000000 31 H 1.088900 2.187900 8.348065 4.322950 6.396031 32 H 1.092160 2.159783 8.397943 4.766279 5.620392 33 H 2.154220 1.094467 6.944211 2.763898 5.739932 34 H 2.171031 2.789360 6.041370 2.446289 4.605027 35 H 2.216835 3.428233 6.961400 3.971663 4.451003 36 H 6.282940 5.786020 2.472563 2.460060 4.946453 37 H 7.392912 7.212737 2.472179 4.946281 2.487376 38 H 2.188229 1.090381 8.292987 4.339568 6.345625 39 O 5.250014 4.713774 8.220469 6.308001 4.841022 40 O 6.068033 6.037761 7.930172 6.904643 3.864653 41 C 5.455895 5.255358 9.256080 7.205498 5.492100 42 C 5.513250 5.640429 8.841396 7.155148 4.732209 43 H 6.503680 6.244866 10.086200 8.212722 6.339960 44 H 4.905990 4.777050 9.685423 7.169849 6.017079 45 H 6.362178 6.609727 9.755598 8.188729 5.554960 46 H 4.654053 5.005154 8.495566 6.540020 4.384141 31 32 33 34 35 31 H 0.000000 32 H 1.760042 0.000000 33 H 2.467273 3.053618 0.000000 34 H 2.473462 3.062487 2.645353 0.000000 35 H 2.669336 2.479982 3.803524 1.771331 0.000000 36 H 6.718879 7.175421 5.118241 4.599906 6.006837 37 H 8.228012 7.790599 7.188977 6.050465 6.358163 38 H 2.598825 2.479195 1.760135 3.816469 4.311203 39 O 6.275533 4.806386 5.571808 6.276747 5.908482 40 O 7.120264 5.567099 6.869882 6.600377 5.796248 41 C 6.419623 4.754337 6.247830 6.714517 5.991212 42 C 6.496234 4.804365 6.607114 6.452923 5.457774 43 H 7.442235 5.773694 7.229716 7.803426 7.072567 44 H 5.775974 4.103050 5.829168 6.448397 5.705506 45 H 7.287910 5.559565 7.605049 7.347551 6.192625 46 H 5.605116 3.930154 5.971073 5.564598 4.438336 36 37 38 39 40 36 H 0.000000 37 H 4.283420 0.000000 38 H 6.700238 8.158411 0.000000 39 O 7.981250 6.890991 4.764387 0.000000 40 O 8.284999 6.005610 6.417140 2.484390 0.000000 41 C 9.031437 7.748277 5.232811 1.428299 2.374119 42 C 8.868790 7.078179 5.870194 2.385745 1.427379 43 H 9.963961 8.499795 6.126092 2.061861 2.859385 44 H 9.198543 8.347854 4.606932 2.061512 3.292365 45 H 9.885228 7.861872 6.791148 3.295466 2.057721 46 H 8.371768 6.842210 5.334670 2.865750 2.056423 41 42 43 44 45 41 C 0.000000 42 C 1.534252 0.000000 43 H 1.093272 2.180172 0.000000 44 H 1.090163 2.186107 1.774264 0.000000 45 H 2.181465 1.090559 2.390433 2.734694 0.000000 46 H 2.178603 1.089643 3.055765 2.403299 1.786685 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): 0.3055385 0.1500782 0.1135622 Leave Link 202 at Tue Mar 13 00:21:18 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 2258.3126157498 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0034027349 Hartrees. Nuclear repulsion after empirical dispersion term = 2258.3092130149 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3772 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 254 GePol: Fraction of low-weight points (<1% of avg) = 6.73% GePol: Cavity surface area = 415.116 Ang**2 GePol: Cavity volume = 526.333 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0089727077 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2258.3002403071 Hartrees. Leave Link 301 at Tue Mar 13 00:21:18 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= 50935 LenP2D= 108118. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.37D-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 00:21:21 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 00:21:22 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000078 0.000021 -0.000274 Rot= 1.000000 0.000004 -0.000039 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= -1555.76484539843 Leave Link 401 at Tue Mar 13 00:21:31 2018, MaxMem= 3087007744 cpu: 113.5 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 1838 359. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 4.17D-11 for 2928 2895. E= -1556.37684164009 DIIS: error= 3.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37684164009 IErMin= 1 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 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= 0.735 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.03D-03 OVMax= 2.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 E= -1556.37699268399 Delta-E= -0.000151043906 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37699268399 IErMin= 2 ErrMin= 8.65D-05 ErrMax= 8.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-01 0.109D+01 Coeff: -0.908D-01 0.109D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=1.84D-04 DE=-1.51D-04 OVMax= 6.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.52D-06 CP: 1.00D+00 1.13D+00 E= -1556.37700067030 Delta-E= -0.000007986302 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37700067030 IErMin= 3 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-01 0.409D+00 0.646D+00 Coeff: -0.554D-01 0.409D+00 0.646D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.10D-04 DE=-7.99D-06 OVMax= 2.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.15D+00 9.16D-01 E= -1556.37700200366 Delta-E= -0.000001333360 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37700200366 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02-0.588D-01 0.222D+00 0.839D+00 Coeff: -0.230D-02-0.588D-01 0.222D+00 0.839D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=7.09D-05 DE=-1.33D-06 OVMax= 9.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-07 CP: 1.00D+00 1.15D+00 1.02D+00 9.38D-01 E= -1556.37700219726 Delta-E= -0.000000193607 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37700219726 IErMin= 5 ErrMin= 5.41D-06 ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.610D-01 0.661D-01 0.425D+00 0.567D+00 Coeff: 0.289D-02-0.610D-01 0.661D-01 0.425D+00 0.567D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=2.68D-05 DE=-1.94D-07 OVMax= 3.57D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.16D+00 1.04D+00 1.01D+00 6.90D-01 E= -1556.37700222607 Delta-E= -0.000000028806 Rises=F Damp=F DIIS: error= 8.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37700222607 IErMin= 6 ErrMin= 8.72D-07 ErrMax= 8.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.129D-01-0.505D-02 0.338D-01 0.175D+00 0.808D+00 Coeff: 0.118D-02-0.129D-01-0.505D-02 0.338D-01 0.175D+00 0.808D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=9.06D-06 DE=-2.88D-08 OVMax= 7.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.16D+00 1.05D+00 1.02D+00 7.79D-01 CP: 9.44D-01 E= -1556.37700222738 Delta-E= -0.000000001312 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37700222738 IErMin= 7 ErrMin= 2.93D-07 ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.322D-03-0.787D-02-0.216D-01 0.283D-01 0.350D+00 Coeff-Com: 0.651D+00 Coeff: 0.274D-03-0.322D-03-0.787D-02-0.216D-01 0.283D-01 0.350D+00 Coeff: 0.651D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=2.36D-06 DE=-1.31D-09 OVMax= 3.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.16D+00 1.05D+00 1.02D+00 7.75D-01 CP: 1.02D+00 8.22D-01 E= -1556.37700222747 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37700222747 IErMin= 8 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-04 0.223D-02-0.340D-02-0.179D-01-0.155D-01 0.451D-01 Coeff-Com: 0.340D+00 0.650D+00 Coeff: -0.645D-04 0.223D-02-0.340D-02-0.179D-01-0.155D-01 0.451D-01 Coeff: 0.340D+00 0.650D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=9.73D-07 DE=-9.19D-11 OVMax= 1.12D-06 Error on total polarization charges = 0.01633 SCF Done: E(RM062X) = -1556.37700223 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0036 KE= 1.550755548545D+03 PE=-8.175464428361D+03 EE= 2.810031637281D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.63 (included in total energy above) Leave Link 502 at Tue Mar 13 00:39:46 2018, MaxMem= 3087007744 cpu: 13070.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 00:39:47 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 0.42990017D+02 Leave Link 801 at Tue Mar 13 00:39:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 00:39:47 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 Tue Mar 13 00:39:47 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 00:39:48 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 00:39:48 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= 50935 LenP2D= 108118. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 291 Leave Link 701 at Tue Mar 13 00:40:13 2018, MaxMem= 3087007744 cpu: 304.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 00:40:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 00:45:29 2018, MaxMem= 3087007744 cpu: 3779.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54899971D+00 6.30888214D-01-8.24566535D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000644266 -0.000140882 0.000363735 2 6 0.000164724 -0.000027872 0.000074745 3 6 -0.000094825 -0.000097520 -0.000178231 4 6 0.000313732 -0.000088976 0.000238827 5 6 -0.000202866 -0.000048455 -0.000206962 6 6 0.000226135 -0.000077820 0.000222752 7 6 -0.000100534 -0.000162436 0.000014343 8 8 0.000552048 -0.000090063 0.000436599 9 14 -0.000038826 0.000130230 0.000476746 10 1 -0.000039490 0.000060014 -0.000009014 11 6 0.000373989 0.000117941 -0.000163549 12 6 0.000234686 0.000013667 0.000166695 13 6 -0.000302001 0.000108578 -0.000043992 14 6 -0.000159435 -0.000045686 -0.000221381 15 6 -0.000148584 0.000095170 0.000045327 16 6 -0.000190579 -0.000158279 -0.000391731 17 6 -0.000180424 -0.000020127 -0.000123507 18 6 -0.000144709 -0.000149173 -0.000361118 19 1 -0.000000261 0.000000979 -0.000009169 20 1 -0.000014739 -0.000005587 0.000015222 21 1 0.000006391 0.000004022 -0.000018088 22 1 -0.000008765 0.000006548 -0.000002630 23 1 -0.000030586 0.000011925 -0.000019619 24 1 -0.000158237 -0.000195435 0.000016424 25 1 -0.000040967 0.000027842 -0.000023116 26 6 0.000172515 0.000775070 -0.000499952 27 6 0.000233540 0.000528029 -0.001065793 28 1 -0.000008373 -0.000018999 0.000008902 29 1 -0.000048349 -0.000003843 0.000020385 30 1 0.000032395 -0.000003040 0.000011362 31 1 0.000574326 0.000017753 -0.000112246 32 1 -0.000389696 -0.000674425 0.000394604 33 1 -0.000464050 -0.000729597 0.000442725 34 1 -0.000005269 0.000024442 0.000025044 35 1 0.000026955 -0.000009217 0.000079783 36 1 -0.000051749 -0.000029242 0.000009880 37 1 0.000044829 -0.000004889 -0.000013322 38 1 0.000048460 0.000237178 0.000224158 39 8 -0.000303281 0.000519398 -0.000008502 40 8 -0.000234322 0.000153996 -0.000012440 41 6 -0.000227017 0.000314312 0.000264289 42 6 -0.000101852 0.000141820 0.000027286 43 1 -0.000353461 -0.000298107 -0.000071733 44 1 0.000340471 -0.000208857 -0.000045630 45 1 0.000007799 -0.000015391 0.000002640 46 1 0.000045983 0.000015001 0.000019254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065793 RMS 0.000246487 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 00:45:29 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 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 2.263803 -0.161297 0.591317 2 6 2.078128 1.637440 0.639070 3 6 2.976061 2.485134 -0.008328 4 6 0.994301 2.175220 1.326319 5 6 2.792620 3.858544 0.036139 6 6 0.808531 3.551304 1.365013 7 6 1.707387 4.391422 0.722554 8 8 1.231215 -0.856492 1.407825 9 14 -1.422219 -0.945536 -0.208097 10 1 -0.504353 0.202320 -0.283917 11 6 3.980641 -0.598319 1.010874 12 6 2.366459 -0.699787 -1.154131 13 6 -3.084187 -0.271254 -0.695949 14 6 -4.275904 -0.871033 -0.278747 15 6 -3.161009 0.915451 -1.428019 16 6 -5.504182 -0.303181 -0.584448 17 6 -4.387330 1.484834 -1.744546 18 6 -5.559665 0.875872 -1.318180 19 1 -4.238498 -1.781289 0.308764 20 1 -2.249402 1.413080 -1.744070 21 1 -6.419231 -0.773560 -0.246622 22 1 -4.429647 2.406376 -2.311477 23 1 -6.517858 1.322539 -1.552838 24 1 1.643862 -1.513276 -1.252932 25 1 2.075286 0.088175 -1.847636 26 6 4.317239 -1.697449 -0.002342 27 6 3.808766 -1.194123 -1.357173 28 1 1.563839 5.464023 0.754892 29 1 3.821496 2.077526 -0.552914 30 1 0.305718 1.504217 1.825784 31 1 5.383334 -1.918281 -0.021794 32 1 3.794231 -2.617611 0.267061 33 1 4.440123 -0.364434 -1.690131 34 1 4.636781 0.263882 0.871985 35 1 4.036365 -0.912922 2.051919 36 1 3.493235 4.514006 -0.465134 37 1 -0.036819 3.966820 1.898547 38 1 3.856869 -1.967309 -2.124506 39 8 -0.791998 -2.188759 -1.105503 40 8 -1.630447 -1.780869 1.197283 41 6 -0.853713 -3.401707 -0.353848 42 6 -0.915422 -3.014378 1.129424 43 1 -1.745805 -3.959386 -0.651186 44 1 0.026286 -4.005447 -0.576458 45 1 -1.450043 -3.764762 1.712881 46 1 0.083528 -2.864832 1.538150 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 10.41385 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. Point Number 40 in FORWARD 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 Tue Mar 13 00:45:31 2018, MaxMem= 3087007744 cpu: 23.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.269387 -0.162756 0.594495 2 6 0 2.081281 1.635620 0.641115 3 6 0 2.974285 2.483631 -0.012269 4 6 0 1.000327 2.172633 1.333183 5 6 0 2.788706 3.856703 0.031211 6 6 0 0.812544 3.548340 1.371083 7 6 0 1.706426 4.388802 0.722752 8 8 0 1.240324 -0.858487 1.415215 9 14 0 -1.424629 -0.942249 -0.204026 10 1 0 -0.507107 0.206432 -0.274805 11 6 0 3.989692 -0.595518 1.006404 12 6 0 2.364139 -0.703441 -1.150781 13 6 0 -3.087485 -0.268967 -0.695613 14 6 0 -4.279590 -0.872114 -0.284056 15 6 0 -3.164520 0.918111 -1.426969 16 6 0 -5.508122 -0.307113 -0.594274 17 6 0 -4.391050 1.484667 -1.748075 18 6 0 -5.563672 0.872431 -1.327209 19 1 0 -4.242451 -1.782981 0.302525 20 1 0 -2.252933 1.418422 -1.738893 21 1 0 -6.423346 -0.780315 -0.260844 22 1 0 -4.433334 2.406609 -2.314399 23 1 0 -6.522084 1.316773 -1.565687 24 1 0 1.642534 -1.519533 -1.243181 25 1 0 2.065958 0.082385 -1.843977 26 6 0 4.325192 -1.694095 -0.008352 27 6 0 3.805703 -1.194515 -1.361849 28 1 0 1.561358 5.461093 0.754611 29 1 0 3.817264 2.076532 -0.560858 30 1 0 0.315517 1.501181 1.837030 31 1 0 5.395193 -1.905924 -0.037200 32 1 0 3.810091 -2.619596 0.271537 33 1 0 4.433357 -0.365258 -1.694492 34 1 0 4.641712 0.269464 0.864705 35 1 0 4.052142 -0.909815 2.047586 36 1 0 3.485397 4.512480 -0.474803 37 1 0 -0.030436 3.963292 1.908630 38 1 0 3.853152 -1.967430 -2.128533 39 8 0 -0.797963 -2.184516 -1.104369 40 8 0 -1.634390 -1.779225 1.199446 41 6 0 -0.856082 -3.398736 -0.352643 42 6 0 -0.917198 -3.011529 1.130727 43 1 0 -1.747456 -3.960835 -0.649493 44 1 0 0.027189 -4.000050 -0.575653 45 1 0 -1.449603 -3.763078 1.714742 46 1 0 0.082108 -2.860058 1.538337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808788 0.000000 3 C 2.805068 1.394091 0.000000 4 C 2.758663 1.391332 2.409040 0.000000 5 C 4.091825 2.409491 1.386238 2.780202 0.000000 6 C 4.061738 2.408536 2.778560 1.388980 2.407398 7 C 4.588034 2.779783 2.403623 2.404705 1.390213 8 O 1.488823 2.743540 4.026672 3.041713 5.152279 9 Si 3.858886 4.432953 5.578877 4.236262 6.390420 10 H 2.932729 3.095357 4.168291 2.953630 4.927526 11 C 1.821099 2.958622 3.398514 4.087267 4.713346 12 C 1.829564 2.960085 3.438883 4.037557 4.729934 13 C 5.511056 5.668371 6.692445 5.175677 7.216581 14 C 6.645610 6.899662 7.997099 6.305827 8.510106 15 C 5.897622 5.684207 6.491314 5.151525 6.797243 16 C 7.869159 7.930916 8.948643 7.226627 9.304083 17 C 7.250039 6.900876 7.632766 6.247751 7.767967 18 C 8.131505 7.931082 8.787591 7.200993 8.972927 19 H 6.716726 7.196600 8.389538 6.647996 9.017584 20 H 5.328809 4.949447 5.607113 4.537641 5.873381 21 H 8.756518 8.887010 9.951413 8.146886 10.317419 22 H 7.745306 7.195116 7.757484 6.548608 7.730622 23 H 9.173078 8.887605 9.693075 8.106948 9.782236 24 H 2.368722 3.701089 4.394773 4.547767 5.642845 25 H 2.459192 2.930606 3.153758 3.949564 4.275999 26 C 2.633393 4.067425 4.390713 5.273143 5.759662 27 C 2.692967 3.872358 4.005168 5.144999 5.337574 28 H 5.670505 3.862311 3.383748 3.385775 2.145637 29 H 2.957224 2.157031 1.085032 3.395846 2.139506 30 H 2.851348 2.136869 3.384400 1.083362 3.863435 31 H 3.634328 4.897413 5.012944 6.150401 6.325055 32 H 2.917899 4.607845 5.179000 5.655735 6.560750 33 H 3.156459 3.871800 3.615928 5.233871 4.848492 34 H 2.426470 2.910702 2.907221 4.135362 4.122697 35 H 2.418219 3.513074 4.113423 4.396071 5.327451 36 H 4.947718 3.390154 2.142756 3.862547 1.082345 37 H 4.903102 3.388806 3.861036 2.144777 3.388750 38 H 3.630433 4.877750 5.006289 6.104279 6.302227 39 O 4.047504 5.092170 6.100339 5.306624 7.116886 40 O 4.268303 5.077313 6.393753 4.751505 7.258942 41 C 4.597520 5.912731 7.027788 6.109699 8.128544 42 C 4.307827 5.552169 6.829851 5.531132 7.881324 43 H 5.666387 6.902550 8.014489 7.007193 9.063886 44 H 4.595816 6.120506 7.144291 6.533963 8.350019 45 H 5.296051 6.539553 7.846956 6.432761 8.880237 46 H 3.598675 5.001282 6.270891 5.119883 7.396755 6 7 8 9 10 6 C 0.000000 7 C 1.387708 0.000000 8 O 4.427761 5.313267 0.000000 9 Si 5.258450 6.251602 3.119444 0.000000 10 H 3.952059 4.836018 2.654003 1.471844 0.000000 11 C 5.234387 5.489736 2.792007 5.558798 4.744030 12 C 5.181205 5.465680 2.805590 3.912561 3.136758 13 C 5.835519 6.832873 4.851088 1.860123 2.657336 14 C 6.943321 8.032638 5.775565 2.856943 3.923643 15 C 5.528493 6.355557 5.535066 2.825553 2.982586 16 C 7.660154 8.708380 7.062831 4.150976 5.037454 17 C 6.408220 7.191537 6.870892 4.132029 4.346197 18 C 7.422762 8.331959 7.537329 4.656853 5.207683 19 H 7.424134 8.582344 5.670413 2.983881 4.271284 20 H 4.858565 5.528054 5.228342 2.935076 2.580773 21 H 8.588279 9.684029 7.845197 5.001662 5.997979 22 H 6.511955 7.130920 7.534007 4.972004 4.941253 23 H 8.209828 9.076491 8.594912 5.739455 6.251335 24 H 5.762517 6.227151 2.768723 3.289467 2.921928 25 H 4.890858 5.026190 3.491310 3.990428 3.016347 26 C 6.459463 6.662889 3.498742 5.802069 5.199434 27 C 6.238797 6.318699 3.795546 5.362888 4.663115 28 H 2.144618 1.082528 6.362119 7.130069 5.740184 29 H 3.863543 3.383769 4.377194 6.059522 4.720094 30 H 2.157545 3.393317 2.569285 3.628273 2.610159 31 H 7.261744 7.335401 4.524332 6.889592 6.273408 32 H 6.945338 7.331211 3.318616 5.517422 5.188749 33 H 6.150145 5.990018 4.484307 6.072101 5.172091 34 H 5.066555 5.060139 3.625573 6.277813 5.273784 35 H 5.552278 5.944149 2.882507 5.921641 5.237008 36 H 3.388363 2.148063 6.120442 7.344096 5.875555 37 H 1.082478 2.145706 5.010773 5.520092 4.371339 38 H 7.205299 7.289716 4.540350 5.710491 5.212854 39 O 6.448816 7.267658 3.501610 1.657274 2.547431 40 O 5.865142 7.030849 3.026267 1.647502 2.717906 41 C 7.349653 8.268535 3.738061 2.525800 3.622855 42 C 6.788347 7.862235 3.061278 2.514154 3.535387 43 H 8.186821 9.139409 4.776443 3.068310 4.364055 44 H 7.834842 8.653238 3.912118 3.405294 4.250937 45 H 7.661086 8.797597 3.970147 3.411652 4.539119 46 H 6.452060 7.473256 2.315795 2.997345 3.610819 11 12 13 14 15 11 C 0.000000 12 C 2.703242 0.000000 13 C 7.286284 5.487818 0.000000 14 C 8.373936 6.702148 1.397955 0.000000 15 C 7.706823 5.768169 1.396414 2.398862 0.000000 16 C 9.636069 7.901852 2.423057 1.387355 2.772549 17 C 9.063728 7.125809 2.425323 2.776723 1.388694 18 C 9.943208 8.084843 2.798786 2.404261 2.401660 19 H 8.347077 6.850148 2.149992 1.084036 3.383635 20 H 7.110765 5.115226 2.152253 3.386804 1.085632 21 H 10.491493 8.832768 3.402715 2.145847 3.855444 22 H 9.538756 7.565187 3.404480 3.859528 2.147800 23 H 10.989538 9.122410 3.881761 3.385644 3.383993 24 H 3.379880 1.093279 4.923092 6.034122 5.392927 25 H 3.504993 1.089475 5.291518 6.603817 5.313213 26 C 1.532698 2.476342 7.579650 8.648348 8.058032 27 C 2.449749 1.537469 6.986884 8.163182 7.283642 28 H 6.530141 6.502034 7.519872 8.677846 6.908828 29 H 3.102562 3.191838 7.293496 8.621495 7.130035 30 H 4.311107 4.240781 4.596534 5.589860 4.806695 31 H 2.186712 3.445768 8.664235 9.732992 9.120051 32 H 2.160829 2.790236 7.351013 8.294897 8.002843 33 H 2.746761 2.166022 7.587496 8.840909 7.710145 34 H 1.092429 3.193129 7.903480 9.067110 8.161481 35 H 1.089377 3.622360 7.675291 8.651920 8.215477 36 H 5.342277 5.377732 8.131038 9.451204 7.618891 37 H 6.144769 6.072263 5.834351 6.800318 5.497439 38 H 3.424707 2.184223 7.287694 8.410904 7.620122 39 O 5.468265 3.492081 3.013025 3.810123 3.915477 40 O 5.750541 4.761209 2.825529 3.165550 4.063862 41 C 5.760778 4.274513 3.859048 4.255459 5.011810 42 C 5.470844 4.615162 3.945543 4.228993 5.199455 43 H 6.854358 5.269451 3.927811 4.010667 5.139714 44 H 5.458496 4.081634 4.861745 5.330793 5.924530 45 H 6.334123 5.667206 4.549866 4.512393 5.892777 46 H 4.547561 4.134007 4.663755 5.128104 5.797258 16 17 18 19 20 16 C 0.000000 17 C 2.406155 0.000000 18 C 1.389821 1.388166 0.000000 19 H 2.141111 3.860643 3.384208 0.000000 20 H 3.857963 2.139163 3.380619 4.286555 0.000000 21 H 1.082927 3.387067 2.146565 2.465569 4.940791 22 H 3.387962 1.082814 2.146139 4.943419 2.462086 23 H 2.146804 2.145404 1.082989 4.277314 4.273872 24 H 7.281684 6.759015 7.593284 6.090293 4.904282 25 H 7.686361 6.608218 7.687814 6.919760 4.522042 26 C 9.947919 9.439494 10.301266 8.573742 7.480259 27 C 9.387438 8.632146 9.594720 8.239491 6.608833 28 H 9.223299 7.583308 8.726732 9.293287 6.091762 29 H 9.625264 8.314819 9.488895 8.977766 6.218374 30 H 6.564750 5.916505 6.706161 5.823701 4.403523 31 H 11.033985 10.497322 11.378933 9.644414 8.511221 32 H 9.639829 9.390555 10.130038 8.095945 7.556963 33 H 10.002343 9.016388 10.080047 9.014857 6.920257 34 H 10.270355 9.481252 10.455522 9.135477 7.458885 35 H 9.936867 9.561803 10.345507 8.521029 7.714408 36 H 10.204222 8.533891 9.790925 9.997835 6.640750 37 H 7.382813 6.207256 7.116234 7.303444 4.971949 38 H 9.630372 8.945871 9.868309 8.454754 6.992861 39 O 5.096120 5.175668 5.666265 3.742336 3.937096 40 O 4.515567 5.190380 5.371640 2.757982 4.386500 41 C 5.590886 6.187961 6.430712 3.808859 5.203643 42 C 5.600542 6.369531 6.535771 3.640406 5.444573 43 H 5.243601 6.152152 6.195423 3.445924 5.511689 44 H 6.654156 7.139855 7.454101 4.890441 5.992656 45 H 5.809202 6.941328 6.904127 3.703396 6.278605 46 H 6.505093 7.048850 7.349671 4.624840 5.873504 21 22 23 24 25 21 H 0.000000 22 H 4.281789 0.000000 23 H 2.471870 2.472082 0.000000 24 H 8.159036 7.312884 8.649256 0.000000 25 H 8.678643 6.918389 8.680762 1.762495 0.000000 26 C 10.790265 9.942102 11.364595 2.958366 3.410211 27 C 10.296466 9.041967 10.630677 2.190666 2.211252 28 H 10.185373 7.394933 9.375565 7.261330 5.994812 29 H 10.635868 8.441340 10.415807 4.257546 2.947895 30 H 7.417451 6.372264 7.639717 4.513689 4.315882 31 H 11.874127 10.971942 12.439596 3.960573 4.278040 32 H 10.411034 9.995192 11.208222 2.864055 3.849429 33 H 10.958815 9.310517 11.084562 3.053641 2.413982 34 H 11.171590 9.850409 11.473187 4.079065 3.742522 35 H 10.727603 10.100934 11.394196 4.123968 4.480362 36 H 11.235776 8.397923 10.561830 6.353876 4.849246 37 H 8.250923 6.296248 7.824094 6.541722 5.791232 38 H 10.512085 9.371906 10.897170 2.423075 2.734370 39 O 5.859032 5.979843 6.725876 2.533278 3.726649 40 O 5.105328 6.140228 6.412544 4.095376 5.140096 41 C 6.152966 7.095580 7.470682 3.250776 4.783367 42 C 6.101840 7.320404 7.577572 3.796540 5.226891 43 H 5.668396 7.108460 7.175628 4.219532 5.684765 44 H 7.216315 7.997798 8.493630 3.034451 4.736191 45 H 6.126821 7.949947 7.892792 4.831575 6.309615 46 H 7.062813 7.935400 8.408106 3.459592 4.902416 26 27 28 29 30 26 C 0.000000 27 C 1.533428 0.000000 28 H 7.708282 7.335775 0.000000 29 H 3.844591 3.367709 4.274906 0.000000 30 H 5.449102 5.448027 4.290065 4.282888 0.000000 31 H 1.091149 2.187985 8.342553 4.315557 6.397203 32 H 1.095545 2.167677 8.401649 4.769335 5.625266 33 H 2.149552 1.091910 6.942107 2.761708 5.736884 34 H 2.172091 2.792792 6.037691 2.444881 4.602011 35 H 2.217325 3.430165 6.961628 3.972080 4.451921 36 H 6.280478 5.784396 2.472498 2.459957 4.945769 37 H 7.392723 7.212140 2.471635 4.946012 2.487329 38 H 2.189224 1.089704 8.291429 4.337340 6.346008 39 O 5.261985 4.715946 8.214472 6.304939 4.845207 40 O 6.081335 6.041252 7.926720 6.905510 3.869071 41 C 5.465339 5.254458 9.250222 7.201533 5.493314 42 C 5.524109 5.640946 8.835724 7.152968 4.731067 43 H 6.513541 6.244802 10.084270 8.211198 6.346044 44 H 4.910406 4.771404 9.676596 7.161685 6.013960 45 H 6.371656 6.609173 9.750542 8.186531 5.553649 46 H 4.664277 5.005024 8.487872 6.536661 4.377682 31 32 33 34 35 31 H 0.000000 32 H 1.765559 0.000000 33 H 2.458739 3.055449 0.000000 34 H 2.472545 3.064329 2.644953 0.000000 35 H 2.672518 2.477154 3.800659 1.771298 0.000000 36 H 6.710792 7.178368 5.116503 4.597231 6.007073 37 H 8.226263 7.795136 7.186396 6.046744 6.358768 38 H 2.599105 2.487470 1.758404 3.819031 4.312553 39 O 6.290600 4.828724 5.569978 6.284055 5.923107 40 O 7.138655 5.586557 6.869624 6.610494 5.814796 41 C 6.434783 4.771774 6.243453 6.720370 6.003872 42 C 6.514039 4.820693 6.604017 6.460431 5.472858 43 H 7.457547 5.790815 7.226523 7.810870 7.086486 44 H 5.787121 4.115062 5.820466 6.449590 5.712371 45 H 7.305447 5.572681 7.601136 7.354460 6.206536 46 H 5.623305 3.944675 5.967292 5.571147 4.452409 36 37 38 39 40 36 H 0.000000 37 H 4.282924 0.000000 38 H 6.697709 8.158089 0.000000 39 O 7.974541 6.889326 4.767485 0.000000 40 O 8.282565 6.004341 6.420591 2.484237 0.000000 41 C 9.025005 7.745612 5.232524 1.429265 2.374355 42 C 8.864044 7.073868 5.871044 2.386172 1.427466 43 H 9.960439 8.501997 6.126013 2.064887 2.861955 44 H 9.188718 8.342050 4.602279 2.063147 3.293006 45 H 9.880951 7.858016 6.790753 3.296039 2.057996 46 H 8.365969 6.834317 5.335119 2.866143 2.056554 41 42 43 44 45 41 C 0.000000 42 C 1.534291 0.000000 43 H 1.094816 2.181672 0.000000 44 H 1.091549 2.186498 1.776613 0.000000 45 H 2.181534 1.090575 2.391115 2.735504 0.000000 46 H 2.178572 1.089818 3.057060 2.402406 1.786814 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): 0.3057174 0.1497614 0.1134586 Leave Link 202 at Tue Mar 13 00:45:31 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 2257.5512442811 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033995307 Hartrees. Nuclear repulsion after empirical dispersion term = 2257.5478447505 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3764 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 = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.54% GePol: Cavity surface area = 415.449 Ang**2 GePol: Cavity volume = 526.728 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0089856495 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2257.5388591009 Hartrees. Leave Link 301 at Tue Mar 13 00:45:32 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50924 LenP2D= 108089. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.37D-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 00:45:35 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 00:45:36 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 0.000008 -0.000173 Rot= 1.000000 0.000014 -0.000030 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76465247302 Leave Link 401 at Tue Mar 13 00:45:46 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 7.13D-15 for 3736 3424. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-12 for 2918 2886. E= -1556.37692293848 DIIS: error= 3.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37692293848 IErMin= 1 ErrMin= 3.85D-04 ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=7.25D-04 OVMax= 2.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.00D+00 E= -1556.37709799829 Delta-E= -0.000175059814 Rises=F Damp=F DIIS: error= 8.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37709799829 IErMin= 2 ErrMin= 8.37D-05 ErrMax= 8.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 1.31D-04 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= 0.307 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=2.70D-04 DE=-1.75D-04 OVMax= 6.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 1.12D+00 E= -1556.37710705978 Delta-E= -0.000009061484 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37710705978 IErMin= 3 ErrMin= 5.00D-05 ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 4.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.415D+00 0.642D+00 Coeff: -0.567D-01 0.415D+00 0.642D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.60D-04 DE=-9.06D-06 OVMax= 2.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.14D+00 8.76D-01 E= -1556.37710880374 Delta-E= -0.000001743962 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37710880374 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02-0.488D-01 0.188D+00 0.864D+00 Coeff: -0.326D-02-0.488D-01 0.188D+00 0.864D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=3.35D-05 DE=-1.74D-06 OVMax= 8.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.09D-07 CP: 1.00D+00 1.15D+00 9.90D-01 9.30D-01 E= -1556.37710899198 Delta-E= -0.000000188244 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37710899198 IErMin= 5 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.562D-01 0.468D-01 0.432D+00 0.575D+00 Coeff: 0.258D-02-0.562D-01 0.468D-01 0.432D+00 0.575D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=1.41D-05 DE=-1.88D-07 OVMax= 3.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.15D+00 1.00D+00 1.01D+00 7.23D-01 E= -1556.37710902167 Delta-E= -0.000000029690 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37710902167 IErMin= 6 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 3.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.165D-01-0.360D-02 0.667D-01 0.215D+00 0.737D+00 Coeff: 0.138D-02-0.165D-01-0.360D-02 0.667D-01 0.215D+00 0.737D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.68D-08 MaxDP=5.23D-06 DE=-2.97D-08 OVMax= 8.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 1.00D+00 1.15D+00 1.01D+00 1.02D+00 7.80D-01 CP: 9.16D-01 E= -1556.37710902345 Delta-E= -0.000000001775 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37710902345 IErMin= 7 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.409D-03-0.645D-02-0.200D-01 0.228D-01 0.280D+00 Coeff-Com: 0.723D+00 Coeff: 0.263D-03-0.409D-03-0.645D-02-0.200D-01 0.228D-01 0.280D+00 Coeff: 0.723D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=2.23D-06 DE=-1.78D-09 OVMax= 3.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.15D+00 1.01D+00 1.02D+00 7.88D-01 CP: 9.94D-01 8.42D-01 E= -1556.37710902367 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37710902367 IErMin= 8 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-04 0.218D-02-0.299D-02-0.204D-01-0.182D-01 0.463D-01 Coeff-Com: 0.392D+00 0.601D+00 Coeff: -0.532D-04 0.218D-02-0.299D-02-0.204D-01-0.182D-01 0.463D-01 Coeff: 0.392D+00 0.601D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.66D-06 DE=-2.22D-10 OVMax= 1.29D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.53D-09 CP: 1.00D+00 1.15D+00 1.01D+00 1.03D+00 7.99D-01 CP: 9.99D-01 9.25D-01 7.37D-01 E= -1556.37710902356 Delta-E= 0.000000000107 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37710902367 IErMin= 9 ErrMin= 2.25D-08 ErrMax= 2.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-04 0.937D-03-0.715D-03-0.669D-02-0.892D-02-0.293D-02 Coeff-Com: 0.101D+00 0.235D+00 0.683D+00 Coeff: -0.420D-04 0.937D-03-0.715D-03-0.669D-02-0.892D-02-0.293D-02 Coeff: 0.101D+00 0.235D+00 0.683D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=2.93D-07 DE= 1.07D-10 OVMax= 2.48D-07 Error on total polarization charges = 0.01634 SCF Done: E(RM062X) = -1556.37710902 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0036 KE= 1.550742592649D+03 PE=-8.173921769867D+03 EE= 2.809263209093D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.64 (included in total energy above) Leave Link 502 at Tue Mar 13 01:05:58 2018, MaxMem= 3087007744 cpu: 14483.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 01:05:59 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 0.42042223D+02 Leave Link 801 at Tue Mar 13 01:05:59 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= 50924 LenP2D= 108089. 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 01:06:07 2018, MaxMem= 3087007744 cpu: 85.8 (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 Tue Mar 13 01:06:08 2018, MaxMem= 3087007744 cpu: 4.6 (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 = 291 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 02:20:10 2018, MaxMem= 3087007744 cpu: 53159.5 (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= 720000000 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= 1.10D-01 9.55D-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= 4.46D-02 3.44D-02. 135 vectors produced by pass 2 Test12= 7.09D-14 1.00D-09 XBig12= 7.64D-04 3.28D-03. 135 vectors produced by pass 3 Test12= 7.09D-14 1.00D-09 XBig12= 6.97D-06 2.49D-04. 135 vectors produced by pass 4 Test12= 7.09D-14 1.00D-09 XBig12= 5.55D-08 1.69D-05. 135 vectors produced by pass 5 Test12= 7.09D-14 1.00D-09 XBig12= 3.93D-10 1.49D-06. 111 vectors produced by pass 6 Test12= 7.09D-14 1.00D-09 XBig12= 1.85D-12 8.78D-08. 20 vectors produced by pass 7 Test12= 7.09D-14 1.00D-09 XBig12= 7.74D-15 5.55D-09. 17 vectors produced by pass 8 Test12= 7.09D-14 1.00D-09 XBig12= 1.14D-14 1.69D-08. 9 vectors produced by pass 9 Test12= 7.09D-14 1.00D-09 XBig12= 9.73D-15 6.56D-09. 7 vectors produced by pass 10 Test12= 7.09D-14 1.00D-09 XBig12= 9.64D-15 6.66D-09. 5 vectors produced by pass 11 Test12= 7.09D-14 1.00D-09 XBig12= 9.18D-15 5.83D-09. 5 vectors produced by pass 12 Test12= 7.09D-14 1.00D-09 XBig12= 1.04D-14 5.69D-09. 4 vectors produced by pass 13 Test12= 7.09D-14 1.00D-09 XBig12= 4.00D-15 4.30D-09. 4 vectors produced by pass 14 Test12= 7.09D-14 1.00D-09 XBig12= 7.34D-15 4.56D-09. 4 vectors produced by pass 15 Test12= 7.09D-14 1.00D-09 XBig12= 8.27D-15 5.31D-09. 1 vectors produced by pass 16 Test12= 7.09D-14 1.00D-09 XBig12= 3.00D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 997 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 09:07:12 2018, MaxMem= 3087007744 cpu: 287534.6 (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= 50924 LenP2D= 108089. 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 = 291 Leave Link 701 at Tue Mar 13 09:09:57 2018, MaxMem= 3087007744 cpu: 1972.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 09:09:58 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 10:11:45 2018, MaxMem= 3087007744 cpu: 44459.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55372841D+00 6.30896967D-01-8.30089800D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000535311 -0.000287905 0.000359060 2 6 0.000148293 -0.000115083 0.000058858 3 6 -0.000076981 -0.000043579 -0.000207437 4 6 0.000250398 -0.000171509 0.000304262 5 6 -0.000170238 -0.000031624 -0.000224432 6 6 0.000131261 -0.000120417 0.000297317 7 6 0.000000094 -0.000075473 -0.000041714 8 8 0.000592458 -0.000032826 0.000404766 9 14 -0.000991477 0.000513554 0.000023637 10 1 0.000047254 -0.000075929 0.000011149 11 6 0.000309983 0.000110857 -0.000178707 12 6 -0.000280720 -0.000292729 0.000110387 13 6 0.000035822 0.000039956 0.000118582 14 6 -0.000096987 -0.000034462 -0.000205658 15 6 -0.000134683 0.000143799 0.000059449 16 6 -0.000138629 -0.000192584 -0.000394951 17 6 -0.000164976 -0.000007795 -0.000123057 18 6 -0.000136854 -0.000133224 -0.000377608 19 1 0.000005040 -0.000008340 -0.000001073 20 1 -0.000025786 -0.000005023 0.000006621 21 1 0.000019404 0.000003842 -0.000014198 22 1 -0.000002524 -0.000004704 0.000000245 23 1 0.000016852 -0.000005374 -0.000002747 24 1 0.000136167 0.000157818 0.000005639 25 1 0.000015425 -0.000038303 0.000024297 26 6 0.000576727 -0.000844044 -0.000058126 27 6 -0.000235716 -0.000534533 0.000676186 28 1 -0.000005205 0.000067004 -0.000011234 29 1 0.000003169 0.000002026 -0.000011830 30 1 -0.000010759 -0.000035836 0.000038156 31 1 -0.000913127 0.000026860 0.000126635 32 1 0.000630779 0.001096414 -0.000654126 33 1 0.000301418 0.000524573 -0.000345423 34 1 -0.000013992 -0.000036664 -0.000015159 35 1 -0.000043884 0.000046385 -0.000195304 36 1 0.000009278 0.000035841 -0.000029904 37 1 -0.000007216 0.000001333 0.000014080 38 1 -0.000004231 -0.000058561 -0.000040077 39 8 -0.000100355 -0.000203323 0.000217036 40 8 -0.000096098 0.000053574 0.000321173 41 6 -0.000051668 -0.000158420 -0.000240869 42 6 -0.000017100 0.000042892 0.000071080 43 1 0.000447539 0.000398080 0.000080385 44 1 -0.000444077 0.000258913 0.000067268 45 1 -0.000005593 0.000027752 -0.000008415 46 1 -0.000043795 -0.000003207 -0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096414 RMS 0.000267517 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 10:11:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.269387 -0.162756 0.594495 2 6 2.081281 1.635620 0.641115 3 6 2.974285 2.483631 -0.012269 4 6 1.000327 2.172633 1.333183 5 6 2.788706 3.856703 0.031211 6 6 0.812544 3.548340 1.371083 7 6 1.706426 4.388802 0.722752 8 8 1.240324 -0.858487 1.415215 9 14 -1.424629 -0.942249 -0.204026 10 1 -0.507107 0.206432 -0.274805 11 6 3.989692 -0.595518 1.006404 12 6 2.364139 -0.703441 -1.150781 13 6 -3.087485 -0.268967 -0.695613 14 6 -4.279590 -0.872114 -0.284056 15 6 -3.164520 0.918111 -1.426969 16 6 -5.508122 -0.307113 -0.594274 17 6 -4.391050 1.484667 -1.748075 18 6 -5.563672 0.872431 -1.327209 19 1 -4.242451 -1.782981 0.302525 20 1 -2.252933 1.418422 -1.738893 21 1 -6.423346 -0.780315 -0.260844 22 1 -4.433334 2.406609 -2.314399 23 1 -6.522084 1.316773 -1.565687 24 1 1.642534 -1.519533 -1.243181 25 1 2.065958 0.082385 -1.843977 26 6 4.325192 -1.694095 -0.008352 27 6 3.805703 -1.194515 -1.361849 28 1 1.561358 5.461093 0.754611 29 1 3.817264 2.076532 -0.560858 30 1 0.315517 1.501181 1.837030 31 1 5.395193 -1.905924 -0.037200 32 1 3.810091 -2.619596 0.271537 33 1 4.433357 -0.365258 -1.694492 34 1 4.641712 0.269464 0.864705 35 1 4.052142 -0.909815 2.047586 36 1 3.485397 4.512480 -0.474803 37 1 -0.030436 3.963292 1.908630 38 1 3.853152 -1.967430 -2.128533 39 8 -0.797963 -2.184516 -1.104369 40 8 -1.634390 -1.779225 1.199446 41 6 -0.856082 -3.398736 -0.352643 42 6 -0.917198 -3.011529 1.130727 43 1 -1.747456 -3.960835 -0.649493 44 1 0.027189 -4.000050 -0.575653 45 1 -1.449603 -3.763078 1.714742 46 1 0.082108 -2.860058 1.538337 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26418 NET REACTION COORDINATE UP TO THIS POINT = 10.67803 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. Point Number 41 in FORWARD 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 10:11:46 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 2.274984 -0.164673 0.597411 2 6 0 2.084723 1.633585 0.642706 3 6 0 2.972349 2.482442 -0.017023 4 6 0 1.006853 2.169557 1.340488 5 6 0 2.784511 3.855304 0.025564 6 6 0 0.816796 3.545063 1.377576 7 6 0 1.705271 4.386378 0.722660 8 8 0 1.250699 -0.860300 1.423993 9 14 0 -1.429858 -0.939240 -0.201278 10 1 0 -0.509159 0.207306 -0.267574 11 6 0 3.997761 -0.593968 1.001841 12 6 0 2.363128 -0.706841 -1.147764 13 6 0 -3.091140 -0.266470 -0.695110 14 6 0 -4.283234 -0.873304 -0.289127 15 6 0 -3.168115 0.921085 -1.425726 16 6 0 -5.511932 -0.311393 -0.604142 17 6 0 -4.394818 1.484602 -1.751438 18 6 0 -5.567520 0.868691 -1.336225 19 1 0 -4.246003 -1.784592 0.296846 20 1 0 -2.256545 1.423697 -1.733853 21 1 0 -6.427194 -0.787037 -0.274436 22 1 0 -4.437132 2.407015 -2.316953 23 1 0 -6.526051 1.311016 -1.577793 24 1 0 1.643859 -1.524882 -1.236882 25 1 0 2.059677 0.077609 -1.840175 26 6 0 4.331847 -1.691185 -0.014593 27 6 0 3.805755 -1.192917 -1.365059 28 1 0 1.558386 5.458553 0.753688 29 1 0 3.813163 2.076213 -0.569587 30 1 0 0.325801 1.497424 1.848659 31 1 0 5.400349 -1.902932 -0.045835 32 1 0 3.818812 -2.615956 0.263382 33 1 0 4.428792 -0.360815 -1.702775 34 1 0 4.647699 0.272208 0.858646 35 1 0 4.063797 -0.908898 2.042352 36 1 0 3.477281 4.511766 -0.485092 37 1 0 -0.024124 3.959264 1.918988 38 1 0 3.851931 -1.966112 -2.131744 39 8 0 -0.801321 -2.180652 -1.102025 40 8 0 -1.637286 -1.776940 1.202460 41 6 0 -0.859611 -3.394930 -0.351391 42 6 0 -0.918976 -3.008789 1.132205 43 1 0 -1.751421 -3.954884 -0.647771 44 1 0 0.021866 -3.996950 -0.575878 45 1 0 -1.450068 -3.760960 1.716544 46 1 0 0.080727 -2.856461 1.538486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808862 0.000000 3 C 2.805541 1.394158 0.000000 4 C 2.758432 1.391392 2.409130 0.000000 5 C 4.092290 2.409689 1.386307 2.780438 0.000000 6 C 4.061663 2.408614 2.778575 1.389069 2.407507 7 C 4.588281 2.779972 2.403662 2.404953 1.390231 8 O 1.488723 2.743259 4.026726 3.040801 5.152194 9 Si 3.868296 4.436667 5.578645 4.240191 6.387489 10 H 2.939050 3.096951 4.166523 2.955433 4.923624 11 C 1.820938 2.958155 3.399095 4.086231 4.713927 12 C 1.829577 2.959879 3.438204 4.037889 4.729421 13 C 5.520531 5.673581 6.691951 5.183766 7.213298 14 C 6.655699 6.906785 7.998659 6.316618 8.509511 15 C 5.907562 5.690200 6.490576 5.161490 6.793353 16 C 7.880439 7.940198 8.951717 7.240943 9.305314 17 C 7.261092 6.909311 7.634070 6.261567 7.766642 18 C 8.143197 7.940910 8.790554 7.216608 8.973893 19 H 6.725901 7.202892 8.391108 6.657100 9.017214 20 H 5.337833 4.953654 5.604442 4.545068 5.866899 21 H 8.767860 8.896814 9.955258 8.161770 10.319731 22 H 7.756262 7.203635 7.758593 6.562792 7.728975 23 H 9.185172 8.898319 9.696795 8.123921 9.784207 24 H 2.369202 3.701773 4.394495 4.549450 5.642806 25 H 2.459041 2.930253 3.152788 3.949848 4.275201 26 C 2.633529 4.066411 4.389464 5.272301 5.758419 27 C 2.692923 3.870683 4.002503 5.143935 5.334914 28 H 5.670856 3.862606 3.383863 3.386151 2.145683 29 H 2.957947 2.157100 1.085043 3.395950 2.139508 30 H 2.850877 2.136977 3.384560 1.083436 3.863746 31 H 3.633624 4.896368 5.012736 6.148973 6.324950 32 H 2.916123 4.605383 5.175788 5.654061 6.557709 33 H 3.157249 3.869570 3.612077 5.232008 4.844221 34 H 2.426702 2.910124 2.908389 4.133747 4.123599 35 H 2.416935 3.512829 4.115030 4.394816 5.329318 36 H 4.948374 3.390438 2.142943 3.862862 1.082424 37 H 4.902990 3.388940 3.861087 2.144907 3.388848 38 H 3.630460 4.876312 5.003533 6.103657 6.299385 39 O 4.051655 5.091340 6.096085 5.306570 7.110725 40 O 4.274500 5.079209 6.393606 4.752406 7.256690 41 C 4.600052 5.911286 7.024188 6.108164 8.123276 42 C 4.310032 5.550987 6.827645 5.528785 7.877578 43 H 5.668167 6.900168 8.009432 7.005000 9.056880 44 H 4.597771 6.119090 7.141442 6.532111 8.345767 45 H 5.297335 6.538272 7.844941 6.430312 8.876855 46 H 3.598070 4.997894 6.267772 5.114467 7.392372 6 7 8 9 10 6 C 0.000000 7 C 1.387846 0.000000 8 O 4.426923 5.312828 0.000000 9 Si 5.258251 6.248592 3.135781 0.000000 10 H 3.950354 4.832071 2.664260 1.471954 0.000000 11 C 5.233669 5.489745 2.792041 5.570076 4.750345 12 C 5.181426 5.465541 2.806240 3.916196 3.140132 13 C 5.839158 6.831151 4.867730 1.859125 2.659676 14 C 6.950552 8.034312 5.793044 2.855489 3.925790 15 C 5.533830 6.354032 5.551590 2.825176 2.986779 16 C 7.671522 8.713064 7.081512 4.149677 5.040840 17 C 6.418500 7.193925 6.888671 4.131464 4.351056 18 C 7.435535 8.337063 7.556211 4.655853 5.212146 19 H 7.430016 8.583697 5.686696 2.982184 4.272029 20 H 4.860721 5.523398 5.243033 2.935246 2.585138 21 H 8.600676 9.689965 7.863846 5.000189 6.000993 22 H 6.522918 7.133459 7.551254 4.971639 4.946478 23 H 8.224510 9.083204 8.614126 5.738434 6.256024 24 H 5.764006 6.227887 2.770650 3.295935 2.928399 25 H 4.891003 5.025855 3.491262 3.987081 3.014765 26 C 6.458483 6.661773 3.500482 5.813563 5.206112 27 C 6.237338 6.316577 3.797072 5.369393 4.667288 28 H 2.144910 1.082634 6.361752 7.125540 5.735269 29 H 3.863571 3.383781 4.377636 6.059528 4.718738 30 H 2.157735 3.393652 2.568003 3.636194 2.615340 31 H 7.260559 7.334822 4.524055 6.899608 6.278898 32 H 6.943464 7.328757 3.320324 5.529541 5.194618 33 H 6.147436 5.986331 4.486250 6.075595 5.173580 34 H 5.065243 5.059918 3.625162 6.287109 5.278803 35 H 5.551821 5.945097 2.880668 5.934226 5.243433 36 H 3.388544 2.148117 6.120569 7.339893 5.870894 37 H 1.082513 2.145794 5.009830 5.519688 4.369611 38 H 7.204195 7.287655 4.542301 5.716508 5.217085 39 O 6.445970 7.262119 3.512105 1.657561 2.546372 40 O 5.863182 7.027759 3.038053 1.647800 2.714941 41 C 7.345963 8.263230 3.745631 2.525496 3.620214 42 C 6.784252 7.857665 3.067349 2.514401 3.531373 43 H 8.182112 9.132549 4.783448 3.065431 4.360228 44 H 7.831338 8.648714 3.917664 3.405498 4.248860 45 H 7.657124 8.793356 3.974111 3.411826 4.535325 46 H 6.445711 7.467492 2.316593 2.997395 3.605064 11 12 13 14 15 11 C 0.000000 12 C 2.702881 0.000000 13 C 7.296534 5.490707 0.000000 14 C 8.385672 6.703663 1.397912 0.000000 15 C 7.716103 5.772527 1.396428 2.398995 0.000000 16 C 9.648486 7.903701 2.422917 1.387328 2.772630 17 C 9.073939 7.129985 2.425213 2.776783 1.388682 18 C 9.954924 8.087830 2.798585 2.404237 2.401645 19 H 8.359081 6.850479 2.149972 1.084065 3.383753 20 H 7.118379 5.120944 2.152254 3.386874 1.085597 21 H 10.504563 8.833963 3.402531 2.145746 3.855482 22 H 9.548178 7.570115 3.404349 3.859567 2.147714 23 H 11.001549 9.125468 3.881521 3.385579 3.383918 24 H 3.379250 1.092924 4.929233 6.037650 5.401252 25 H 3.504888 1.089439 5.287767 6.598674 5.311594 26 C 1.532526 2.475654 7.589048 8.658170 8.066268 27 C 2.449045 1.537745 6.991015 8.166487 7.287493 28 H 6.530325 6.501939 7.516182 8.677811 6.904946 29 H 3.103761 3.190968 7.292004 8.621482 7.127801 30 H 4.309792 4.241230 4.610592 5.606575 4.822988 31 H 2.185925 3.445227 8.672079 9.741206 9.126761 32 H 2.160042 2.784793 7.361129 8.305736 8.011298 33 H 2.748654 2.166735 7.587732 8.840840 7.709282 34 H 1.092331 3.194288 7.911634 9.076957 8.168620 35 H 1.089130 3.620765 7.687622 8.666601 8.226601 36 H 5.343256 5.377204 8.125257 9.447908 7.611772 37 H 6.143992 6.072600 5.839257 6.809516 5.504755 38 H 3.423946 2.184151 7.291017 8.412512 7.623347 39 O 5.474943 3.491125 3.012133 3.807056 3.915006 40 O 5.761373 4.761510 2.827716 3.168979 4.065727 41 C 5.768075 4.271544 3.858125 4.252489 5.011125 42 C 5.479293 4.611879 3.946858 4.230687 5.200534 43 H 6.860762 5.265861 3.924472 4.004352 5.136858 44 H 5.466006 4.078405 4.860196 5.326656 5.923284 45 H 6.341883 5.663248 4.551994 4.515318 5.894667 46 H 4.555219 4.128700 4.664519 5.130032 5.797532 16 17 18 19 20 16 C 0.000000 17 C 2.406207 0.000000 18 C 1.389833 1.388156 0.000000 19 H 2.141185 3.860731 3.384264 0.000000 20 H 3.858022 2.139212 3.380635 4.286584 0.000000 21 H 1.082889 3.387098 2.146596 2.465578 4.940805 22 H 3.388017 1.082794 2.146170 4.943485 2.462088 23 H 2.146775 2.145329 1.082953 4.277345 4.273843 24 H 7.285483 6.766637 7.598885 6.091818 4.914697 25 H 7.681690 6.606664 7.684654 6.913483 4.522502 26 C 9.957478 9.447588 10.310050 8.584010 7.487673 27 C 9.390174 8.635264 9.597361 8.242743 6.613180 28 H 9.226342 7.583441 8.730012 9.293159 6.084540 29 H 9.625968 8.313707 9.489102 8.978123 6.214712 30 H 6.585376 5.936759 6.728300 5.837906 4.416824 31 H 11.041856 10.503798 11.386007 9.653162 8.517270 32 H 9.650202 9.398819 10.139267 8.107621 7.564238 33 H 10.001372 9.014656 10.078309 9.015414 6.919479 34 H 10.280975 9.489444 10.465369 9.145708 7.464285 35 H 9.952664 9.574437 10.360351 8.536182 7.723176 36 H 10.202107 8.528616 9.787995 9.995232 6.631164 37 H 7.397347 6.220848 7.132833 7.310780 4.975545 38 H 9.630867 8.947677 9.868891 8.456212 6.997328 39 O 5.092335 5.173881 5.663038 3.738922 3.938047 40 O 4.519349 5.192990 5.375037 2.761448 4.387424 41 C 5.587144 6.186085 6.427501 3.805397 5.204017 42 C 5.602329 6.370827 6.537351 3.642196 5.445210 43 H 5.236256 6.147652 6.188979 3.438808 5.510340 44 H 6.648838 7.136977 7.449418 4.885783 5.992952 45 H 5.812386 6.943657 6.906988 3.706592 6.279834 46 H 6.507385 7.049746 7.351422 4.627219 5.872886 21 22 23 24 25 21 H 0.000000 22 H 4.281844 0.000000 23 H 2.471910 2.472075 0.000000 24 H 8.161655 7.321531 8.654823 0.000000 25 H 8.673300 6.918234 8.677837 1.762057 0.000000 26 C 10.800091 9.949426 11.373246 2.957520 3.409419 27 C 10.298905 9.044932 10.633021 2.190987 2.211054 28 H 10.189894 7.395063 9.380617 7.262097 5.994495 29 H 10.637210 8.439792 10.416398 4.256648 2.946782 30 H 7.438363 6.392590 7.663106 4.515769 4.316213 31 H 11.882267 10.977689 12.446500 3.958880 4.278118 32 H 10.421844 10.002448 11.217273 2.858610 3.843800 33 H 10.957840 9.308207 11.082384 3.054171 2.413256 34 H 11.182984 9.857787 11.483381 4.079684 3.744243 35 H 10.744452 10.112596 11.409572 4.121760 4.479253 36 H 11.234782 8.391878 10.559614 6.353562 4.848463 37 H 8.266668 6.310889 7.843198 6.543511 5.791440 38 H 10.511908 9.373745 10.897198 2.423024 2.733859 39 O 5.854700 5.978449 6.722398 2.535178 3.718860 40 O 5.109241 6.142546 6.416018 4.096320 5.134639 41 C 6.148578 7.093987 7.467163 3.247851 4.774647 42 C 6.103711 7.321546 7.579188 3.792450 5.218550 43 H 5.660166 7.104432 7.168802 4.216620 5.675147 44 H 7.210047 7.995296 8.488436 3.029672 4.727913 45 H 6.130253 7.952079 7.895771 4.826506 6.301046 46 H 7.065567 7.935970 8.410027 3.452412 4.892889 26 27 28 29 30 26 C 0.000000 27 C 1.532580 0.000000 28 H 7.707211 7.333609 0.000000 29 H 3.843220 3.364528 4.274962 0.000000 30 H 5.448609 5.447568 4.290545 4.283061 0.000000 31 H 1.089730 2.187968 8.342146 4.315910 6.395512 32 H 1.093470 2.162644 8.399264 4.765535 5.624422 33 H 2.151567 1.092988 6.938191 2.757213 5.735876 34 H 2.171916 2.792906 6.037636 2.447597 4.600009 35 H 2.216945 3.428951 6.962915 3.974410 4.449777 36 H 6.279192 5.781492 2.472477 2.460056 4.946158 37 H 7.391941 7.210957 2.471867 4.946075 2.487580 38 H 2.188203 1.089848 8.289254 4.333848 6.346124 39 O 5.269867 4.719105 8.207883 6.300624 4.848214 40 O 6.092546 6.046481 7.922505 6.906109 3.872046 41 C 5.474250 5.257568 9.244030 7.198322 5.493682 42 C 5.533748 5.644182 8.830429 7.151677 4.729558 43 H 6.521609 6.247012 10.076294 8.206390 6.346232 44 H 4.920115 4.775272 9.671359 7.159420 6.013227 45 H 6.380545 6.611717 9.745631 8.185389 5.551735 46 H 4.673537 5.007373 8.481677 6.535008 4.371794 31 32 33 34 35 31 H 0.000000 32 H 1.762180 0.000000 33 H 2.463229 3.053442 0.000000 34 H 2.473015 3.063150 2.647549 0.000000 35 H 2.671143 2.477660 3.802577 1.771190 0.000000 36 H 6.711147 7.175046 5.111769 4.598843 6.009623 37 H 8.225010 7.793761 7.183921 6.045216 6.358091 38 H 2.598578 2.481939 1.758909 3.819130 4.311110 39 O 6.297093 4.837298 5.570170 6.289084 5.930753 40 O 7.148596 5.599538 6.873362 6.619536 5.827629 41 C 6.442556 4.782509 6.244942 6.726259 6.012513 42 C 6.522620 4.832784 6.606626 6.467429 5.483241 43 H 7.464626 5.800898 7.226714 7.815775 7.094473 44 H 5.796028 4.126537 5.823434 6.456153 5.720874 45 H 7.313445 5.584247 7.603534 7.361060 6.216359 46 H 5.631845 3.956895 5.969899 5.577454 4.462256 36 37 38 39 40 36 H 0.000000 37 H 4.283070 0.000000 38 H 6.694381 8.157347 0.000000 39 O 7.967152 6.886881 4.770650 0.000000 40 O 8.279762 6.001645 6.425279 2.484446 0.000000 41 C 9.019000 7.741888 5.235437 1.428748 2.374263 42 C 8.860105 7.069197 5.873848 2.385673 1.427710 43 H 9.952384 8.497384 6.128208 2.063234 2.860038 44 H 9.184029 8.338334 4.605912 2.062379 3.292980 45 H 9.877448 7.853418 6.792790 3.295843 2.058074 46 H 8.361951 6.827143 5.337161 2.864790 2.056659 41 42 43 44 45 41 C 0.000000 42 C 1.534173 0.000000 43 H 1.093944 2.180912 0.000000 44 H 1.090790 2.186137 1.775242 0.000000 45 H 2.181507 1.090538 2.391319 2.734498 0.000000 46 H 2.178490 1.089804 3.056635 2.403063 1.786941 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): 0.3058933 0.1494342 0.1133530 Leave Link 202 at Tue Mar 13 10:11:48 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2256.8448555233 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033965291 Hartrees. Nuclear repulsion after empirical dispersion term = 2256.8414589942 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3759 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.55D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 415.674 Ang**2 GePol: Cavity volume = 527.041 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0089957428 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2256.8324632514 Hartrees. Leave Link 301 at Tue Mar 13 10:11:48 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= 50922 LenP2D= 108065. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.38D-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= 962 962 963 963 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 10:11:51 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 10:11:52 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000076 0.000020 -0.000243 Rot= 1.000000 0.000006 -0.000035 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= -1555.76510691632 Leave Link 401 at Tue Mar 13 10:12:01 2018, MaxMem= 3087007744 cpu: 113.1 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3334. Iteration 1 A*A^-1 deviation from orthogonality is 8.46D-15 for 2831 2596. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3085. Iteration 1 A^-1*A deviation from orthogonality is 9.33D-13 for 3609 3120. E= -1556.37706730213 DIIS: error= 3.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37706730213 IErMin= 1 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 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= 0.735 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=9.81D-04 OVMax= 2.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 E= -1556.37721565692 Delta-E= -0.000148354784 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37721565692 IErMin= 2 ErrMin= 8.99D-05 ErrMax= 8.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.66D-04 DE=-1.48D-04 OVMax= 6.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 1.14D+00 E= -1556.37722380238 Delta-E= -0.000008145467 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37722380238 IErMin= 3 ErrMin= 2.37D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-07 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.366D+00 0.685D+00 Coeff: -0.507D-01 0.366D+00 0.685D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=8.78D-05 DE=-8.15D-06 OVMax= 2.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.16D+00 9.43D-01 E= -1556.37722469150 Delta-E= -0.000000889122 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37722469150 IErMin= 4 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 9.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-03-0.773D-01 0.320D+00 0.758D+00 Coeff: -0.627D-03-0.773D-01 0.320D+00 0.758D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.08D-07 MaxDP=8.48D-05 DE=-8.89D-07 OVMax= 1.08D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.11D-07 CP: 1.00D+00 1.16D+00 1.07D+00 8.00D-01 E= -1556.37722495348 Delta-E= -0.000000261976 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37722495348 IErMin= 5 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-02-0.629D-01 0.108D+00 0.360D+00 0.592D+00 Coeff: 0.311D-02-0.629D-01 0.108D+00 0.360D+00 0.592D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=3.08D-05 DE=-2.62D-07 OVMax= 2.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.16D+00 1.09D+00 8.81D-01 6.94D-01 E= -1556.37722497503 Delta-E= -0.000000021546 Rises=F Damp=F DIIS: error= 8.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37722497503 IErMin= 6 ErrMin= 8.69D-07 ErrMax= 8.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.142D-01 0.313D-03 0.376D-01 0.212D+00 0.763D+00 Coeff: 0.123D-02-0.142D-01 0.313D-03 0.376D-01 0.212D+00 0.763D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=9.64D-06 DE=-2.15D-08 OVMax= 8.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.68D-08 CP: 1.00D+00 1.16D+00 1.09D+00 8.81D-01 7.82D-01 CP: 8.99D-01 E= -1556.37722497619 Delta-E= -0.000000001160 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37722497619 IErMin= 7 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03 0.997D-04-0.113D-01-0.208D-01 0.372D-01 0.355D+00 Coeff-Com: 0.640D+00 Coeff: 0.253D-03 0.997D-04-0.113D-01-0.208D-01 0.372D-01 0.355D+00 Coeff: 0.640D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.93D-06 DE=-1.16D-09 OVMax= 3.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.16D+00 1.09D+00 8.84D-01 7.84D-01 CP: 9.82D-01 8.13D-01 E= -1556.37722497637 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37722497637 IErMin= 8 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-04 0.236D-02-0.551D-02-0.158D-01-0.144D-01 0.527D-01 Coeff-Com: 0.296D+00 0.684D+00 Coeff: -0.693D-04 0.236D-02-0.551D-02-0.158D-01-0.144D-01 0.527D-01 Coeff: 0.296D+00 0.684D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.46D-09 MaxDP=5.65D-07 DE=-1.86D-10 OVMax= 1.12D-06 Error on total polarization charges = 0.01632 SCF Done: E(RM062X) = -1556.37722498 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0036 KE= 1.550749055792D+03 PE=-8.172510101021D+03 EE= 2.808551357001D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.64 (included in total energy above) Leave Link 502 at Tue Mar 13 10:30:19 2018, MaxMem= 3087007744 cpu: 13104.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 10:30:20 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 0.41911916D+02 Leave Link 801 at Tue Mar 13 10:30:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 10:30:20 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 10:30:20 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 10:30:21 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 10:30:21 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= 50922 LenP2D= 108065. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 291 Leave Link 701 at Tue Mar 13 10:30:46 2018, MaxMem= 3087007744 cpu: 303.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 10:30:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 10:36:02 2018, MaxMem= 3087007744 cpu: 3783.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53173932D+00 6.30044247D-01-8.45704318D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000483313 -0.000163296 0.000260813 2 6 0.000117482 -0.000055724 0.000052575 3 6 -0.000080783 -0.000053625 -0.000157521 4 6 0.000228445 -0.000103350 0.000244838 5 6 -0.000153073 -0.000049794 -0.000189872 6 6 0.000157443 -0.000100256 0.000215372 7 6 -0.000044444 -0.000100553 0.000006054 8 8 0.000458507 -0.000075584 0.000352908 9 14 -0.000320020 0.000254436 0.000256469 10 1 -0.000012334 0.000004355 0.000019625 11 6 0.000279615 0.000048776 -0.000145882 12 6 -0.000031102 -0.000104811 0.000102173 13 6 -0.000134555 0.000074773 0.000018268 14 6 -0.000127401 -0.000035332 -0.000183091 15 6 -0.000130138 0.000101396 0.000043454 16 6 -0.000123965 -0.000149559 -0.000337048 17 6 -0.000131021 -0.000009806 -0.000107179 18 6 -0.000127680 -0.000120954 -0.000314589 19 1 -0.000010368 -0.000005156 -0.000017523 20 1 -0.000016277 0.000013891 0.000016946 21 1 -0.000005905 -0.000018876 -0.000043181 22 1 -0.000011412 0.000000712 -0.000007162 23 1 -0.000006372 -0.000018680 -0.000036650 24 1 0.000009070 -0.000013315 0.000019757 25 1 -0.000017853 -0.000020208 0.000017742 26 6 0.000225408 0.000099116 -0.000209768 27 6 -0.000022240 0.000059733 -0.000126796 28 1 -0.000009048 -0.000009369 -0.000001075 29 1 -0.000018866 -0.000001401 -0.000022337 30 1 0.000037194 -0.000004955 0.000028909 31 1 0.000021906 0.000016799 -0.000033446 32 1 0.000028411 -0.000003635 -0.000010598 33 1 -0.000017892 0.000000143 -0.000009803 34 1 0.000013528 0.000007368 -0.000018121 35 1 0.000038651 0.000004841 -0.000017204 36 1 -0.000032569 -0.000009130 -0.000024732 37 1 0.000024438 -0.000011666 0.000028113 38 1 -0.000004108 0.000005552 -0.000011436 39 8 -0.000170011 0.000184657 0.000098125 40 8 -0.000150415 0.000099044 0.000126111 41 6 -0.000121843 0.000121315 0.000050182 42 6 -0.000065027 0.000101690 0.000053346 43 1 -0.000012589 0.000012259 0.000006344 44 1 -0.000012600 0.000009107 -0.000000203 45 1 0.000000424 0.000007138 0.000005981 46 1 -0.000001923 0.000011936 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483313 RMS 0.000123008 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 10:36:02 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 2.274984 -0.164673 0.597411 2 6 2.084723 1.633585 0.642706 3 6 2.972349 2.482442 -0.017023 4 6 1.006853 2.169557 1.340488 5 6 2.784511 3.855304 0.025564 6 6 0.816796 3.545063 1.377576 7 6 1.705271 4.386378 0.722660 8 8 1.250699 -0.860300 1.423993 9 14 -1.429858 -0.939240 -0.201278 10 1 -0.509159 0.207306 -0.267574 11 6 3.997761 -0.593968 1.001841 12 6 2.363128 -0.706841 -1.147764 13 6 -3.091140 -0.266470 -0.695110 14 6 -4.283234 -0.873304 -0.289127 15 6 -3.168115 0.921085 -1.425726 16 6 -5.511932 -0.311393 -0.604142 17 6 -4.394818 1.484602 -1.751438 18 6 -5.567520 0.868691 -1.336225 19 1 -4.246003 -1.784592 0.296846 20 1 -2.256545 1.423697 -1.733853 21 1 -6.427194 -0.787037 -0.274436 22 1 -4.437132 2.407015 -2.316953 23 1 -6.526051 1.311016 -1.577793 24 1 1.643859 -1.524882 -1.236882 25 1 2.059677 0.077609 -1.840175 26 6 4.331847 -1.691185 -0.014593 27 6 3.805755 -1.192917 -1.365059 28 1 1.558386 5.458553 0.753688 29 1 3.813163 2.076213 -0.569587 30 1 0.325801 1.497424 1.848659 31 1 5.400349 -1.902932 -0.045835 32 1 3.818812 -2.615956 0.263382 33 1 4.428792 -0.360815 -1.702775 34 1 4.647699 0.272208 0.858646 35 1 4.063797 -0.908898 2.042352 36 1 3.477281 4.511766 -0.485092 37 1 -0.024124 3.959264 1.918988 38 1 3.851931 -1.966112 -2.131744 39 8 -0.801321 -2.180652 -1.102025 40 8 -1.637286 -1.776940 1.202460 41 6 -0.859611 -3.394930 -0.351391 42 6 -0.918976 -3.008789 1.132205 43 1 -1.751421 -3.954884 -0.647771 44 1 0.021866 -3.996950 -0.575878 45 1 -1.450068 -3.760960 1.716544 46 1 0.080727 -2.856461 1.538486 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26279 NET REACTION COORDINATE UP TO THIS POINT = 10.94082 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. Point Number 42 in FORWARD 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 10:36:02 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 2.280587 -0.166516 0.600303 2 6 0 2.088105 1.631528 0.644394 3 6 0 2.970070 2.481039 -0.022076 4 6 0 1.013622 2.166512 1.348145 5 6 0 2.779943 3.853618 0.019648 6 6 0 0.821318 3.541718 1.384517 7 6 0 1.704109 4.383711 0.722775 8 8 0 1.260399 -0.862233 1.431868 9 14 0 -1.433908 -0.935881 -0.197845 10 1 0 -0.511705 0.209874 -0.259316 11 6 0 4.006118 -0.592504 0.997373 12 6 0 2.361992 -0.710052 -1.144757 13 6 0 -3.094671 -0.264019 -0.694577 14 6 0 -4.286911 -0.874668 -0.294593 15 6 0 -3.171746 0.924142 -1.424203 16 6 0 -5.515794 -0.315958 -0.614594 17 6 0 -4.398623 1.484524 -1.754770 18 6 0 -5.571467 0.864735 -1.345701 19 1 0 -4.249800 -1.786662 0.290316 20 1 0 -2.260247 1.429545 -1.727979 21 1 0 -6.431182 -0.794723 -0.289726 22 1 0 -4.440995 2.407405 -2.319511 23 1 0 -6.530180 1.304443 -1.591335 24 1 0 1.644959 -1.530523 -1.229593 25 1 0 2.052380 0.072694 -1.836408 26 6 0 4.338818 -1.688462 -0.020876 27 6 0 3.805101 -1.191484 -1.368850 28 1 0 1.555420 5.455658 0.753134 29 1 0 3.808171 2.075595 -0.579343 30 1 0 0.336836 1.493757 1.861215 31 1 0 5.407824 -1.897061 -0.056998 32 1 0 3.829744 -2.614841 0.259169 33 1 0 4.424023 -0.357368 -1.709181 34 1 0 4.653365 0.275338 0.851920 35 1 0 4.077297 -0.907715 2.037484 36 1 0 3.468275 4.510609 -0.496356 37 1 0 -0.016971 3.955147 1.930617 38 1 0 3.850222 -1.964329 -2.135957 39 8 0 -0.805147 -2.176395 -1.099689 40 8 0 -1.640646 -1.774550 1.205407 41 6 0 -0.863275 -3.391168 -0.349783 42 6 0 -0.920919 -3.005700 1.133942 43 1 0 -1.755719 -3.950472 -0.645530 44 1 0 0.017630 -3.993537 -0.575555 45 1 0 -1.450296 -3.758573 1.718909 46 1 0 0.079263 -2.852125 1.538717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808855 0.000000 3 C 2.805761 1.394171 0.000000 4 C 2.758168 1.391397 2.409174 0.000000 5 C 4.092432 2.409695 1.386312 2.780489 0.000000 6 C 4.061461 2.408601 2.778611 1.389063 2.407564 7 C 4.588235 2.779948 2.403668 2.404960 1.390254 8 O 1.488726 2.743001 4.026710 3.039935 5.151954 9 Si 3.876395 4.439091 5.576850 4.243269 6.383036 10 H 2.945761 3.097870 4.163800 2.956177 4.918296 11 C 1.821150 2.957987 3.399903 4.085370 4.714600 12 C 1.829560 2.959573 3.437039 4.038228 4.728383 13 C 5.529885 5.678654 6.690940 5.192135 7.209448 14 C 6.665910 6.914011 7.999926 6.327956 8.508576 15 C 5.917441 5.696097 6.489360 5.171722 6.788899 16 C 7.891886 7.949656 8.954561 7.255913 9.306282 17 C 7.272149 6.917748 7.634979 6.275794 7.764856 18 C 8.155070 7.950942 8.793308 7.232899 8.974611 19 H 6.735497 7.209607 8.392698 6.667099 9.016835 20 H 5.346727 4.957531 5.601068 4.552349 5.859509 21 H 8.779620 8.907162 9.959207 8.177814 10.322191 22 H 7.767242 7.212202 7.759350 6.577429 7.726911 23 H 9.197642 8.909563 9.700603 8.142030 9.786315 24 H 2.369189 3.702265 4.393933 4.550976 5.642496 25 H 2.459037 2.930123 3.151838 3.950249 4.274305 26 C 2.634102 4.065787 4.388418 5.271808 5.757289 27 C 2.693003 3.869189 3.999814 5.143010 5.332160 28 H 5.670809 3.862584 3.383865 3.386158 2.145692 29 H 2.958402 2.157164 1.085056 3.396024 2.139488 30 H 2.850364 2.136955 3.384587 1.083458 3.863818 31 H 3.634066 4.895245 5.011150 6.147850 6.323127 32 H 2.917285 4.605796 5.175532 5.654887 6.557470 33 H 3.156653 3.866721 3.607888 5.229536 4.839861 34 H 2.426648 2.909102 2.909032 4.131647 4.123890 35 H 2.417236 3.513593 4.117207 4.394561 5.331517 36 H 4.948612 3.390470 2.142966 3.862938 1.082450 37 H 4.902716 3.388941 3.861142 2.144904 3.388929 38 H 3.630841 4.874997 5.000446 6.103205 6.296081 39 O 4.056025 5.090482 6.091404 5.306662 7.104002 40 O 4.281120 5.081307 6.393391 4.753681 7.254234 41 C 4.602707 5.909865 7.020309 6.106841 8.117662 42 C 4.312236 5.549574 6.824989 5.526311 7.873264 43 H 5.671171 6.899102 8.005380 7.004390 9.050885 44 H 4.598881 6.116902 7.137463 6.529841 8.340413 45 H 5.298457 6.536670 7.842412 6.427674 8.872873 46 H 3.597074 4.993836 6.263823 5.108431 7.387031 6 7 8 9 10 6 C 0.000000 7 C 1.387867 0.000000 8 O 4.426039 5.312214 0.000000 9 Si 5.257263 6.244418 3.149711 0.000000 10 H 3.947192 4.826516 2.673924 1.472071 0.000000 11 C 5.233032 5.489751 2.792940 5.580353 4.757500 12 C 5.181550 5.465063 2.806361 3.918737 3.144584 13 C 5.843050 6.829244 4.883264 1.859107 2.661906 14 C 6.958296 8.036039 5.809774 2.855300 3.928061 15 C 5.539421 6.352331 5.567063 2.825548 2.990479 16 C 7.683560 8.717939 7.099522 4.149672 5.044168 17 C 6.429227 7.196309 6.905539 4.131817 4.355370 18 C 7.449028 8.342409 7.574411 4.656091 5.216346 19 H 7.436744 8.585428 5.702632 2.981842 4.273361 20 H 4.862607 5.518099 5.256599 2.935880 2.588816 21 H 8.614324 9.696613 7.882187 5.000112 6.004195 22 H 6.534403 7.136077 7.567647 4.972083 4.951047 23 H 8.240486 9.090683 8.632924 5.738716 6.260543 24 H 5.765378 6.228435 2.770897 3.301139 2.936259 25 H 4.891217 5.025494 3.490409 3.981999 3.013398 26 C 6.457764 6.660780 3.502824 5.824264 5.214221 27 C 6.235960 6.314418 3.798412 5.374365 4.672225 28 H 2.144928 1.082636 6.361090 7.119847 5.728552 29 H 3.863619 3.383783 4.378007 6.057550 4.716424 30 H 2.157802 3.393718 2.566709 3.643954 2.620119 31 H 7.259086 7.333052 4.526447 6.910354 6.286567 32 H 6.944081 7.328914 3.323912 5.543807 5.205384 33 H 6.144373 5.982489 4.486601 6.077348 5.175450 34 H 5.063347 5.059004 3.625275 6.294755 5.283661 35 H 5.552046 5.946400 2.881623 5.947341 5.251974 36 H 3.388630 2.148177 6.120473 7.333809 5.864532 37 H 1.082533 2.145849 5.008750 5.519078 4.366651 38 H 7.203094 7.285312 4.544357 5.721539 5.222581 39 O 6.443096 7.256221 3.521688 1.657570 2.546884 40 O 5.861404 7.024564 3.049536 1.647793 2.712538 41 C 7.342381 8.257759 3.752304 2.525299 3.619294 42 C 6.779887 7.852594 3.072680 2.514153 3.528249 43 H 8.178944 9.126953 4.790592 3.064595 4.359497 44 H 7.827379 8.643388 3.921644 3.405713 4.248396 45 H 7.652862 8.788592 3.977317 3.412009 4.532428 46 H 6.438606 7.460778 2.316499 2.996218 3.599723 11 12 13 14 15 11 C 0.000000 12 C 2.702903 0.000000 13 C 7.306970 5.493340 0.000000 14 C 8.397805 6.705058 1.397969 0.000000 15 C 7.725671 5.776759 1.396431 2.399026 0.000000 16 C 9.661352 7.905435 2.423000 1.387339 2.772701 17 C 9.084493 7.134017 2.425222 2.776757 1.388715 18 C 9.967130 8.090742 2.798672 2.404254 2.401739 19 H 8.371746 6.850863 2.150065 1.084080 3.383819 20 H 7.126259 5.126707 2.152288 3.386940 1.085608 21 H 10.518306 8.835054 3.402625 2.145766 3.855575 22 H 9.557975 7.574908 3.404336 3.859539 2.147706 23 H 11.014236 9.128437 3.881619 3.385605 3.384027 24 H 3.378510 1.092935 4.935014 6.040815 5.409612 25 H 3.505695 1.089465 5.282924 6.592519 5.309084 26 C 1.532528 2.475526 7.598662 8.668355 8.074874 27 C 2.449121 1.537712 6.994405 8.169153 7.290771 28 H 6.530379 6.501426 7.512251 8.677765 6.900836 29 H 3.105474 3.189193 7.289465 8.620643 7.124527 30 H 4.308404 4.241921 4.625698 5.624587 4.840308 31 H 2.185943 3.445185 8.681345 9.751391 9.134411 32 H 2.160069 2.784514 7.374519 8.319552 8.023653 33 H 2.748702 2.166779 7.587417 8.840194 7.708385 34 H 1.092353 3.195011 7.919256 9.086558 8.175209 35 H 1.089153 3.620496 7.701664 8.683298 8.239394 36 H 5.344367 5.375833 8.118412 9.443772 7.603521 37 H 6.143071 6.073012 5.845104 6.819902 5.513113 38 H 3.424027 2.184151 7.293845 8.413734 7.626133 39 O 5.482212 3.490410 3.010518 3.803335 3.914004 40 O 5.772907 4.762094 2.829458 3.172145 4.067192 41 C 5.775668 4.268807 3.857081 4.249364 5.010520 42 C 5.487974 4.608685 3.947847 4.232247 5.201345 43 H 6.868322 5.263563 3.922389 3.998832 5.135496 44 H 5.472583 4.074469 4.859001 5.323096 5.922490 45 H 6.349572 5.659294 4.554206 4.518571 5.896640 46 H 4.562799 4.123149 4.664735 5.131748 5.797253 16 17 18 19 20 16 C 0.000000 17 C 2.406202 0.000000 18 C 1.389840 1.388177 0.000000 19 H 2.141161 3.860723 3.384267 0.000000 20 H 3.858108 2.139251 3.380728 4.286704 0.000000 21 H 1.082909 3.387125 2.146625 2.465526 4.940915 22 H 3.388015 1.082792 2.146184 4.943476 2.462068 23 H 2.146789 2.145384 1.082964 4.277345 4.273950 24 H 7.289017 6.774304 7.604442 6.092940 4.925548 25 H 7.676011 6.604194 7.680570 6.906348 4.522340 26 C 9.967429 9.456061 10.319288 8.594815 7.495587 27 C 9.392259 8.637769 9.599406 8.245514 6.617191 28 H 9.229534 7.583543 8.733510 9.293330 6.076580 29 H 9.625855 8.311586 9.488471 8.977986 6.209866 30 H 6.607418 5.958188 6.751889 5.853725 4.430719 31 H 11.051526 10.511134 11.394432 9.664498 8.523954 32 H 9.663716 9.410992 10.152134 8.121939 7.575870 33 H 9.999990 9.012976 10.076481 9.015325 6.919023 34 H 10.291359 9.497128 10.474927 9.156069 7.469009 35 H 9.970511 9.588807 10.377194 8.553695 7.733431 36 H 10.199177 8.522258 9.784207 9.992155 6.620106 37 H 7.413332 6.235778 7.151037 7.319549 4.979586 38 H 9.630884 8.948930 9.868958 8.457466 7.001619 39 O 5.087901 5.171511 5.659222 3.734922 3.938892 40 O 4.522904 5.195252 5.378227 2.765000 4.388039 41 C 5.583275 6.184257 6.424300 3.801673 5.204827 42 C 5.604013 6.371906 6.538845 3.644065 5.445713 43 H 5.229609 6.144472 6.183558 3.431956 5.510973 44 H 6.644162 7.134633 7.445397 4.881699 5.993882 45 H 5.815935 6.946160 6.910200 3.710328 6.281212 46 H 6.509497 7.050180 7.352935 4.629741 5.871738 21 22 23 24 25 21 H 0.000000 22 H 4.281881 0.000000 23 H 2.471940 2.472137 0.000000 24 H 8.163872 7.330350 8.660299 0.000000 25 H 8.666918 6.917238 8.673961 1.761965 0.000000 26 C 10.810363 9.957156 11.382396 2.956826 3.409637 27 C 10.300652 9.047313 10.634716 2.191017 2.211061 28 H 10.195128 7.395268 9.386482 7.262641 5.994081 29 H 10.637996 8.437240 10.416348 4.255161 2.945272 30 H 7.461216 6.414116 7.688423 4.517803 4.316819 31 H 11.892492 10.983926 12.454708 3.958343 4.278462 32 H 10.435551 10.013874 11.230013 2.857524 3.843606 33 H 10.956350 9.306182 11.080165 3.054422 2.413676 34 H 11.194444 9.864637 11.493486 4.079747 3.746104 35 H 10.763680 10.125943 11.427184 4.120431 4.479791 36 H 11.233365 8.384742 10.556873 6.352746 4.847225 37 H 8.284521 6.327012 7.864621 6.545343 5.791903 38 H 10.511129 9.374969 10.896524 2.423401 2.733391 39 O 5.849558 5.976502 6.718181 2.537133 3.710339 40 O 5.113191 6.144571 6.419463 4.096824 5.128683 41 C 6.143836 7.092486 7.463513 3.244581 4.765442 42 C 6.105592 7.322498 7.580784 3.787634 5.209606 43 H 5.652018 7.101797 7.162692 4.214486 5.666186 44 H 7.204255 7.993296 8.483762 3.023641 4.718495 45 H 6.134187 7.954395 7.899182 4.820630 6.291870 46 H 7.068380 7.936077 8.411838 3.444063 4.882543 26 27 28 29 30 26 C 0.000000 27 C 1.532603 0.000000 28 H 7.706156 7.331329 0.000000 29 H 3.842082 3.361122 4.274952 0.000000 30 H 5.448361 5.447266 4.290624 4.283109 0.000000 31 H 1.089767 2.188039 8.340253 4.314363 6.394694 32 H 1.093508 2.162636 8.399376 4.764846 5.625614 33 H 2.151614 1.092996 6.934202 2.752293 5.734064 34 H 2.171916 2.793374 6.036783 2.450264 4.597352 35 H 2.216935 3.428954 6.964333 3.977480 4.448504 36 H 6.277929 5.778284 2.472521 2.460022 4.946256 37 H 7.391315 7.209892 2.471926 4.946143 2.487657 38 H 2.188241 1.089852 8.286687 4.329642 6.346623 39 O 5.278474 4.721958 8.200821 6.295465 4.851916 40 O 6.104520 6.051688 7.918036 6.906414 3.875867 41 C 5.483535 5.260308 9.237578 7.194484 5.494658 42 C 5.543785 5.647177 8.824503 7.149769 4.728211 43 H 6.530716 6.249634 10.069518 8.202117 6.348399 44 H 4.928864 4.777631 9.665273 7.155598 6.012498 45 H 6.389527 6.613880 9.740078 8.183579 5.549870 46 H 4.682974 5.009345 8.474399 6.532484 4.365436 31 32 33 34 35 31 H 0.000000 32 H 1.762244 0.000000 33 H 2.463377 3.053481 0.000000 34 H 2.472784 3.063142 2.648046 0.000000 35 H 2.671322 2.477492 3.802709 1.771166 0.000000 36 H 6.709182 7.174504 5.107014 4.599979 6.012444 37 H 8.223585 7.794594 7.181110 6.042898 6.357820 38 H 2.598599 2.481978 1.758894 3.819497 4.311103 39 O 6.306048 4.849840 5.569969 6.294055 5.940511 40 O 7.161676 5.614857 6.876295 6.628843 5.842827 41 C 6.453275 4.795617 6.245593 6.732063 6.022943 42 C 6.534555 4.846318 6.607981 6.474364 5.495462 43 H 7.475240 5.813758 7.227099 7.821520 7.104999 44 H 5.806746 4.138814 5.824357 6.461502 5.729849 45 H 7.324813 5.596230 7.604448 7.367414 6.227614 46 H 5.643759 3.969843 5.970727 5.583468 4.473676 36 37 38 39 40 36 H 0.000000 37 H 4.283185 0.000000 38 H 6.690216 8.156740 0.000000 39 O 7.958779 6.884750 4.774022 0.000000 40 O 8.276490 5.999306 6.430425 2.484553 0.000000 41 C 9.012318 7.738527 5.238640 1.428780 2.374104 42 C 8.855382 7.064362 5.877115 2.385426 1.427881 43 H 9.944961 8.494621 6.131290 2.063297 2.858993 44 H 9.177893 8.334487 4.608829 2.062446 3.293267 45 H 9.873151 7.848612 6.795205 3.296059 2.058219 46 H 8.356839 6.819222 5.339620 2.863560 2.056781 41 42 43 44 45 41 C 0.000000 42 C 1.534062 0.000000 43 H 1.093957 2.180827 0.000000 44 H 1.090787 2.186109 1.775251 0.000000 45 H 2.181529 1.090525 2.391795 2.733968 0.000000 46 H 2.178389 1.089859 3.056871 2.403490 1.787084 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): 0.3060849 0.1491088 0.1132518 Leave Link 202 at Tue Mar 13 10:36:03 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 2256.1279481503 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033933712 Hartrees. Nuclear repulsion after empirical dispersion term = 2256.1245547791 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3760 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 = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.09% GePol: Cavity surface area = 415.914 Ang**2 GePol: Cavity volume = 527.371 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090057111 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2256.1155490680 Hartrees. Leave Link 301 at Tue Mar 13 10:36:04 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= 50914 LenP2D= 108039. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.38D-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= 961 961 963 963 964 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 10:36:07 2018, MaxMem= 3087007744 cpu: 40.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 10:36:07 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000058 0.000013 -0.000228 Rot= 1.000000 0.000010 -0.000034 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= -1555.76523478540 Leave Link 401 at Tue Mar 13 10:36:17 2018, MaxMem= 3087007744 cpu: 113.5 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 6.93D-15 for 2342 402. Iteration 1 A^-1*A deviation from unit magnitude is 1.21D-14 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-11 for 2983 2873. E= -1556.37715411584 DIIS: error= 3.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37715411584 IErMin= 1 ErrMin= 3.39D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.17D-04 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= 0.735 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=9.69D-04 OVMax= 2.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -1556.37731742514 Delta-E= -0.000163309297 Rises=F Damp=F DIIS: error= 9.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37731742514 IErMin= 2 ErrMin= 9.81D-05 ErrMax= 9.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 1.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.111D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=1.54D-04 DE=-1.63D-04 OVMax= 7.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.14D+00 E= -1556.37732696395 Delta-E= -0.000009538815 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37732696395 IErMin= 3 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.112D+00 0.914D+00 Coeff: -0.255D-01 0.112D+00 0.914D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.11D-04 DE=-9.54D-06 OVMax= 1.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.16D+00 1.05D+00 E= -1556.37732733796 Delta-E= -0.000000374004 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37732733796 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.101D+00 0.512D+00 0.587D+00 Coeff: 0.232D-02-0.101D+00 0.512D+00 0.587D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.31D-07 MaxDP=6.80D-05 DE=-3.74D-07 OVMax= 8.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 1.00D+00 1.16D+00 1.15D+00 7.05D-01 E= -1556.37732757191 Delta-E= -0.000000233957 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37732757191 IErMin= 5 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.501D-01 0.121D+00 0.224D+00 0.702D+00 Coeff: 0.303D-02-0.501D-01 0.121D+00 0.224D+00 0.702D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.24D-05 DE=-2.34D-07 OVMax= 1.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.17D+00 1.18D+00 7.52D-01 7.04D-01 E= -1556.37732758166 Delta-E= -0.000000009752 Rises=F Damp=F DIIS: error= 6.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37732758166 IErMin= 6 ErrMin= 6.74D-07 ErrMax= 6.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.113D-01-0.104D-02 0.339D-01 0.296D+00 0.682D+00 Coeff: 0.108D-02-0.113D-01-0.104D-02 0.339D-01 0.296D+00 0.682D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=9.42D-06 DE=-9.75D-09 OVMax= 7.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.09D-08 CP: 1.00D+00 1.17D+00 1.18D+00 7.57D-01 8.14D-01 CP: 8.40D-01 E= -1556.37732758259 Delta-E= -0.000000000930 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37732758259 IErMin= 7 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-04 0.235D-02-0.190D-01-0.177D-01 0.375D-01 0.320D+00 Coeff-Com: 0.677D+00 Coeff: 0.612D-04 0.235D-02-0.190D-01-0.177D-01 0.375D-01 0.320D+00 Coeff: 0.677D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=1.57D-06 DE=-9.30D-10 OVMax= 2.45D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.17D+00 1.18D+00 7.62D-01 8.21D-01 CP: 9.13D-01 8.00D-01 E= -1556.37732758285 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 8.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37732758285 IErMin= 8 ErrMin= 8.79D-08 ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-04 0.232D-02-0.895D-02-0.117D-01-0.112D-01 0.817D-01 Coeff-Com: 0.310D+00 0.638D+00 Coeff: -0.805D-04 0.232D-02-0.895D-02-0.117D-01-0.112D-01 0.817D-01 Coeff: 0.310D+00 0.638D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=3.17D-07 DE=-2.60D-10 OVMax= 7.22D-07 Error on total polarization charges = 0.01632 SCF Done: E(RM062X) = -1556.37732758 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0036 KE= 1.550746544743D+03 PE=-8.171068615253D+03 EE= 2.807829193859D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.65 (included in total energy above) Leave Link 502 at Tue Mar 13 10:54:32 2018, MaxMem= 3087007744 cpu: 13072.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 10:54:32 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 0.41841118D+02 Leave Link 801 at Tue Mar 13 10:54:32 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 10:54:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 10:54:33 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 10:54:33 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 10:54:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50914 LenP2D= 108039. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 291 Leave Link 701 at Tue Mar 13 10:54:59 2018, MaxMem= 3087007744 cpu: 305.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 10:54:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 11:00:14 2018, MaxMem= 3087007744 cpu: 3782.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.52026561D+00 6.29072877D-01-8.57848053D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000433503 -0.000160176 0.000230156 2 6 0.000110496 -0.000040212 0.000046856 3 6 -0.000091691 -0.000066540 -0.000148176 4 6 0.000224347 -0.000105738 0.000235693 5 6 -0.000157603 -0.000041972 -0.000179071 6 6 0.000164058 -0.000079787 0.000207506 7 6 -0.000044929 -0.000109167 0.000013439 8 8 0.000419670 -0.000067901 0.000300593 9 14 -0.000282561 0.000254143 0.000259937 10 1 -0.000012255 0.000003617 0.000017700 11 6 0.000250649 0.000047110 -0.000133781 12 6 -0.000033593 -0.000101007 0.000082760 13 6 -0.000129232 0.000067783 0.000025449 14 6 -0.000105709 -0.000031661 -0.000182483 15 6 -0.000120910 0.000106698 0.000046695 16 6 -0.000109744 -0.000157451 -0.000327076 17 6 -0.000124089 -0.000016270 -0.000093312 18 6 -0.000102605 -0.000114252 -0.000308435 19 1 -0.000007128 -0.000004533 -0.000017247 20 1 -0.000025182 0.000009697 0.000019581 21 1 0.000008909 -0.000013715 -0.000045676 22 1 -0.000011311 0.000000723 -0.000006152 23 1 0.000004766 -0.000020627 -0.000034559 24 1 0.000017412 -0.000002827 0.000016732 25 1 -0.000012378 -0.000028971 0.000028172 26 6 0.000212305 0.000078245 -0.000207121 27 6 -0.000025231 0.000046734 -0.000105193 28 1 -0.000009487 -0.000010366 0.000000211 29 1 -0.000030004 -0.000001023 -0.000014127 30 1 0.000047576 0.000004585 0.000019119 31 1 -0.000000488 0.000022527 -0.000030516 32 1 0.000038072 0.000015828 -0.000017122 33 1 -0.000023518 -0.000002296 -0.000011181 34 1 0.000007586 0.000002499 -0.000014102 35 1 0.000033613 0.000008239 -0.000026833 36 1 -0.000045712 -0.000019312 -0.000014312 37 1 0.000035026 -0.000012141 0.000020313 38 1 -0.000005307 0.000003770 -0.000008834 39 8 -0.000155513 0.000179873 0.000102762 40 8 -0.000144133 0.000097088 0.000125132 41 6 -0.000111479 0.000118476 0.000052759 42 6 -0.000063277 0.000099448 0.000057744 43 1 -0.000009020 0.000011960 0.000006508 44 1 -0.000011849 0.000010239 0.000001746 45 1 0.000000411 0.000008209 0.000005140 46 1 -0.000002462 0.000010452 0.000002610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433503 RMS 0.000115524 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 11:00:15 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 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 2.280587 -0.166516 0.600303 2 6 2.088105 1.631528 0.644394 3 6 2.970070 2.481039 -0.022076 4 6 1.013622 2.166512 1.348145 5 6 2.779943 3.853618 0.019648 6 6 0.821318 3.541718 1.384517 7 6 1.704109 4.383711 0.722775 8 8 1.260399 -0.862233 1.431868 9 14 -1.433908 -0.935881 -0.197845 10 1 -0.511705 0.209874 -0.259316 11 6 4.006118 -0.592504 0.997373 12 6 2.361992 -0.710052 -1.144757 13 6 -3.094671 -0.264019 -0.694577 14 6 -4.286911 -0.874668 -0.294593 15 6 -3.171746 0.924142 -1.424203 16 6 -5.515794 -0.315958 -0.614594 17 6 -4.398623 1.484524 -1.754770 18 6 -5.571467 0.864735 -1.345701 19 1 -4.249800 -1.786662 0.290316 20 1 -2.260247 1.429545 -1.727979 21 1 -6.431182 -0.794723 -0.289726 22 1 -4.440995 2.407405 -2.319511 23 1 -6.530180 1.304443 -1.591335 24 1 1.644959 -1.530523 -1.229593 25 1 2.052380 0.072694 -1.836408 26 6 4.338818 -1.688462 -0.020876 27 6 3.805101 -1.191484 -1.368850 28 1 1.555420 5.455658 0.753134 29 1 3.808171 2.075595 -0.579343 30 1 0.336836 1.493757 1.861215 31 1 5.407824 -1.897061 -0.056998 32 1 3.829744 -2.614841 0.259169 33 1 4.424023 -0.357368 -1.709181 34 1 4.653365 0.275338 0.851920 35 1 4.077297 -0.907715 2.037484 36 1 3.468275 4.510609 -0.496356 37 1 -0.016971 3.955147 1.930617 38 1 3.850222 -1.964329 -2.135957 39 8 -0.805147 -2.176395 -1.099689 40 8 -1.640646 -1.774550 1.205407 41 6 -0.863275 -3.391168 -0.349783 42 6 -0.920919 -3.005700 1.133942 43 1 -1.755719 -3.950472 -0.645530 44 1 0.017630 -3.993537 -0.575555 45 1 -1.450296 -3.758573 1.718909 46 1 0.079263 -2.852125 1.538717 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 11.20993 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. Point Number 43 in FORWARD 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 11:00:15 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 2.285913 -0.168393 0.602935 2 6 0 2.091304 1.629430 0.646015 3 6 0 2.967470 2.479527 -0.027295 4 6 0 1.020475 2.163490 1.355992 5 6 0 2.775141 3.851822 0.013665 6 6 0 0.826043 3.538404 1.391789 7 6 0 1.702972 4.381006 0.723069 8 8 0 1.269703 -0.864228 1.439244 9 14 0 -1.437736 -0.932355 -0.194204 10 1 0 -0.514171 0.212680 -0.251050 11 6 0 4.014080 -0.591054 0.992856 12 6 0 2.360801 -0.713246 -1.141965 13 6 0 -3.097956 -0.261473 -0.693930 14 6 0 -4.290259 -0.876181 -0.300244 15 6 0 -3.175193 0.927375 -1.422417 16 6 0 -5.519321 -0.320847 -0.625412 17 6 0 -4.402235 1.484468 -1.757997 18 6 0 -5.575133 0.860542 -1.355399 19 1 0 -4.253193 -1.788934 0.283511 20 1 0 -2.263824 1.435739 -1.721609 21 1 0 -6.434770 -0.802917 -0.305624 22 1 0 -4.444729 2.407889 -2.321847 23 1 0 -6.534015 1.297505 -1.605242 24 1 0 1.645915 -1.535979 -1.222705 25 1 0 2.045274 0.067865 -1.832792 26 6 0 4.345610 -1.685694 -0.027191 27 6 0 3.804291 -1.190233 -1.372685 28 1 0 1.552540 5.452726 0.752832 29 1 0 3.802658 2.074794 -0.589431 30 1 0 0.348043 1.490163 1.874017 31 1 0 5.415107 -1.890884 -0.068150 32 1 0 3.840730 -2.613734 0.254918 33 1 0 4.419119 -0.354248 -1.715849 34 1 0 4.658589 0.278490 0.845332 35 1 0 4.090254 -0.906578 2.032525 36 1 0 3.458892 4.509284 -0.507805 37 1 0 -0.009409 3.951122 1.942767 38 1 0 3.848277 -1.962912 -2.140031 39 8 0 -0.808774 -2.172003 -1.097104 40 8 0 -1.644023 -1.772026 1.208513 41 6 0 -0.866719 -3.387263 -0.347931 42 6 0 -0.922950 -3.002510 1.135932 43 1 0 -1.759657 -3.946038 -0.643209 44 1 0 0.013734 -3.989863 -0.574817 45 1 0 -1.450805 -3.756072 1.721360 46 1 0 0.077627 -2.847814 1.539449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808838 0.000000 3 C 2.805920 1.394159 0.000000 4 C 2.757917 1.391388 2.409181 0.000000 5 C 4.092519 2.409674 1.386312 2.780497 0.000000 6 C 4.061263 2.408578 2.778620 1.389056 2.407580 7 C 4.588167 2.779912 2.403668 2.404948 1.390265 8 O 1.488718 2.742731 4.026642 3.039099 5.151675 9 Si 3.883893 4.441039 5.574462 4.246193 6.378079 10 H 2.952114 3.098452 4.160587 2.956921 4.912536 11 C 1.821330 2.957688 3.400672 4.084245 4.715181 12 C 1.829522 2.959330 3.435744 4.038796 4.727262 13 C 5.538643 5.683255 6.689311 5.200394 7.205079 14 C 6.675533 6.920826 8.000619 6.339291 8.507199 15 C 5.926756 5.701515 6.487515 5.181811 6.783893 16 C 7.902769 7.958751 8.956867 7.270958 9.306863 17 C 7.282669 6.925773 7.635314 6.289975 7.762595 18 C 8.166383 7.960597 8.795513 7.249232 8.974920 19 H 6.744485 7.215903 8.393707 6.677083 9.016009 20 H 5.355077 4.960877 5.597020 4.559372 5.851479 21 H 8.790814 8.917167 9.962632 8.193974 10.324293 22 H 7.777732 7.220383 7.759561 6.592017 7.724383 23 H 9.209561 8.920451 9.703881 8.160217 9.788043 24 H 2.369146 3.702743 4.393154 4.552684 5.642000 25 H 2.458962 2.930032 3.150615 3.950974 4.273223 26 C 2.634694 4.065114 4.387293 5.271236 5.756051 27 C 2.693084 3.867812 3.997184 5.142253 5.329487 28 H 5.670739 3.862547 3.383864 3.386144 2.145697 29 H 2.958740 2.157176 1.085055 3.396039 2.139473 30 H 2.849876 2.136900 3.384557 1.083459 3.863826 31 H 3.634445 4.893906 5.009301 6.146456 6.320980 32 H 2.918607 4.606288 5.175282 5.655800 6.557218 33 H 3.156244 3.864208 3.603995 5.227427 4.835794 34 H 2.426531 2.907872 2.909627 4.129150 4.124045 35 H 2.417497 3.514192 4.119370 4.393923 5.333638 36 H 4.948766 3.390451 2.142965 3.862948 1.082452 37 H 4.902453 3.388925 3.861158 2.144899 3.388955 38 H 3.631135 4.873800 4.997473 6.102936 6.292945 39 O 4.059762 5.089185 6.086151 5.306630 7.096811 40 O 4.287512 5.083205 6.392871 4.754954 7.251507 41 C 4.604819 5.908048 7.015913 6.105383 8.111612 42 C 4.314291 5.548028 6.822111 5.523847 7.868751 43 H 5.673633 6.897669 8.000810 7.003733 9.044474 44 H 4.599297 6.114179 7.132836 6.527274 8.334489 45 H 5.299563 6.535023 7.839747 6.425101 8.868759 46 H 3.596232 4.989873 6.259908 5.102527 7.381716 6 7 8 9 10 6 C 0.000000 7 C 1.387865 0.000000 8 O 4.425185 5.311602 0.000000 9 Si 5.256210 6.239971 3.162754 0.000000 10 H 3.944050 4.820744 2.683101 1.472178 0.000000 11 C 5.232128 5.489571 2.793832 5.589982 4.764279 12 C 5.181884 5.464659 2.806409 3.921114 3.149052 13 C 5.846970 6.827109 4.897978 1.859069 2.664002 14 C 6.966210 8.037662 5.825731 2.855047 3.930252 15 C 5.545008 6.350368 5.581760 2.825926 2.993982 16 C 7.695880 8.722806 7.116805 4.149605 5.047408 17 C 6.440085 7.198554 6.921676 4.132159 4.359516 18 C 7.462777 8.347725 7.591880 4.656276 5.220407 19 H 7.443617 8.587041 5.717794 2.981398 4.274634 20 H 4.864332 5.512397 5.269407 2.936538 2.592239 21 H 8.628307 9.703305 7.899824 4.999952 6.007322 22 H 6.546005 7.138553 7.583355 4.972534 4.955444 23 H 8.256771 9.098185 8.651010 5.738934 6.264918 24 H 5.766900 6.228965 2.771057 3.306219 2.944129 25 H 4.891736 5.025214 3.489488 3.977030 3.012248 26 C 6.456939 6.659675 3.505202 5.834595 5.222203 27 C 6.234764 6.312402 3.799652 5.379048 4.677108 28 H 2.144922 1.082635 6.360430 7.113921 5.721639 29 H 3.863628 3.383777 4.378269 6.054822 4.713490 30 H 2.157851 3.393743 2.565471 3.651730 2.625125 31 H 7.257279 7.330933 4.528867 6.920703 6.294027 32 H 6.944755 7.329090 3.327699 5.557963 5.216300 33 H 6.141690 5.978997 4.487039 6.078846 5.177296 34 H 5.061035 5.057792 3.625340 6.301742 5.288084 35 H 5.551890 5.947464 2.882583 5.959669 5.260055 36 H 3.388651 2.148199 6.120309 7.327124 5.857641 37 H 1.082540 2.145859 5.007720 5.518614 4.363893 38 H 7.202230 7.283197 4.546136 5.726274 5.228040 39 O 6.440183 7.250091 3.530354 1.657573 2.547412 40 O 5.859649 7.021242 3.060577 1.647792 2.710341 41 C 7.338728 8.252051 3.758190 2.525127 3.618462 42 C 6.775544 7.847435 3.077657 2.513923 3.525375 43 H 8.175814 9.121194 4.796997 3.063907 4.358894 44 H 7.823183 8.637678 3.924728 3.405876 4.247927 45 H 7.648662 8.783788 3.980390 3.412174 4.529754 46 H 6.431619 7.454131 2.316398 2.995140 3.594821 11 12 13 14 15 11 C 0.000000 12 C 2.702911 0.000000 13 C 7.316757 5.495713 0.000000 14 C 8.409249 6.706090 1.398013 0.000000 15 C 7.734650 5.780788 1.396431 2.399054 0.000000 16 C 9.673549 7.906777 2.423062 1.387344 2.772763 17 C 9.094468 7.137793 2.425221 2.776733 1.388740 18 C 9.978700 8.093294 2.798726 2.404258 2.401806 19 H 8.383668 6.850839 2.150139 1.084095 3.383875 20 H 7.133603 5.132376 2.152308 3.386988 1.085607 21 H 10.531354 8.835699 3.402686 2.145769 3.855643 22 H 9.567255 7.579501 3.404322 3.859514 2.147700 23 H 11.026290 9.131017 3.881675 3.385611 3.384096 24 H 3.377839 1.092918 4.940474 6.043545 5.417664 25 H 3.506374 1.089465 5.278095 6.586267 5.306641 26 C 1.532528 2.475449 7.607865 8.678024 8.083146 27 C 2.449247 1.537664 6.997450 8.171322 7.293828 28 H 6.530243 6.500981 7.508149 8.677692 6.896518 29 H 3.107262 3.187070 7.286120 8.619002 7.120452 30 H 4.306709 4.242918 4.640850 5.642769 4.857612 31 H 2.185902 3.445098 8.690157 9.761026 9.141656 32 H 2.160055 2.784480 7.387747 8.333084 8.035924 33 H 2.749039 2.166771 7.586788 8.839097 7.707285 34 H 1.092365 3.195736 7.926215 9.095466 8.181191 35 H 1.089160 3.620190 7.714926 8.699180 8.251468 36 H 5.345435 5.374271 8.110920 9.439050 7.594581 37 H 6.141837 6.073697 5.851261 6.830786 5.521748 38 H 3.424100 2.184121 7.296318 8.414367 7.628752 39 O 5.488830 3.489439 3.008825 3.799327 3.913043 40 O 5.784059 4.762812 2.831074 3.175130 4.068543 41 C 5.782620 4.265881 3.855994 4.245990 5.009957 42 C 5.496350 4.605710 3.948712 4.233516 5.202091 43 H 6.875221 5.260976 3.920413 3.993194 5.134303 44 H 5.478346 4.070209 4.857746 5.319283 5.921732 45 H 6.357124 5.655595 4.556199 4.521411 5.898434 46 H 4.570273 4.118160 4.664919 5.133249 5.797029 16 17 18 19 20 16 C 0.000000 17 C 2.406200 0.000000 18 C 1.389847 1.388186 0.000000 19 H 2.141145 3.860717 3.384269 0.000000 20 H 3.858174 2.139275 3.380788 4.286795 0.000000 21 H 1.082914 3.387141 2.146649 2.465480 4.940991 22 H 3.388014 1.082791 2.146187 4.943470 2.462053 23 H 2.146796 2.145408 1.082964 4.277340 4.274012 24 H 7.292045 6.781575 7.609498 6.093615 4.936201 25 H 7.670200 6.601722 7.676382 6.899067 4.522363 26 C 9.976850 9.464164 10.328049 8.605033 7.503267 27 C 9.393827 8.639997 9.601019 8.247694 6.621140 28 H 9.232818 7.583579 8.737077 9.293461 6.068251 29 H 9.624951 8.308688 9.487048 8.977034 6.204226 30 H 6.629695 5.979690 6.775659 5.869714 4.444472 31 H 11.060619 10.518023 11.402313 9.675230 8.530319 32 H 9.676925 9.423034 10.164752 8.135889 7.587521 33 H 9.998139 9.011046 10.074260 9.014697 6.918513 34 H 10.301076 9.504223 10.483848 9.165683 7.473167 35 H 9.987574 9.602475 10.393288 8.570338 7.743015 36 H 10.195701 8.515269 9.779844 9.988492 6.608288 37 H 7.429966 6.251157 7.169859 7.328784 4.983693 38 H 9.630283 8.949934 9.868545 8.457992 7.005975 39 O 5.083161 5.169093 5.655194 3.730531 3.939921 40 O 4.526272 5.197372 5.381234 2.768335 4.388568 41 C 5.579122 6.182388 6.420903 3.797575 5.205789 42 C 5.605380 6.372851 6.540085 3.645532 5.446241 43 H 5.222777 6.141366 6.178048 3.424855 5.511865 44 H 6.639198 7.132251 7.441181 4.877241 5.994962 45 H 5.819015 6.948391 6.913006 3.713545 6.282511 46 H 6.511376 7.050602 7.354301 4.631912 5.870752 21 22 23 24 25 21 H 0.000000 22 H 4.281903 0.000000 23 H 2.471969 2.472163 0.000000 24 H 8.165531 7.338812 8.665230 0.000000 25 H 8.660350 6.916287 8.669947 1.761821 0.000000 26 C 10.820047 9.964583 11.391047 2.956352 3.409796 27 C 10.301796 9.049514 10.635952 2.191031 2.211029 28 H 10.200516 7.395398 9.392483 7.263158 5.993743 29 H 10.637984 8.433956 10.415510 4.253265 2.943146 30 H 7.484357 6.435693 7.713953 4.520143 4.317864 31 H 11.902086 10.989767 12.462343 3.958000 4.278602 32 H 10.448884 10.025231 11.242478 2.856946 3.843589 33 H 10.954313 9.304001 11.077530 3.054561 2.413917 34 H 11.205212 9.870956 11.502960 4.079863 3.747817 35 H 10.782106 10.138648 11.444055 4.119158 4.480196 36 H 11.231425 8.376982 10.553581 6.351628 4.845628 37 H 8.303097 6.343545 7.886732 6.547411 5.792775 38 H 10.509600 9.376081 10.895333 2.423665 2.732997 39 O 5.844029 5.974577 6.713722 2.538858 3.701869 40 O 5.116936 6.146469 6.422713 4.097589 5.123051 41 C 6.138715 7.091000 7.459632 3.241267 4.756304 42 C 6.107082 7.323358 7.582098 3.783246 5.201046 43 H 5.643568 7.099283 7.156447 4.212140 5.657210 44 H 7.198076 7.991323 8.478859 3.017502 4.709015 45 H 6.137565 7.956476 7.902148 4.815185 6.283077 46 H 7.070871 7.936228 8.413474 3.436558 4.872867 26 27 28 29 30 26 C 0.000000 27 C 1.532600 0.000000 28 H 7.704980 7.329195 0.000000 29 H 3.840857 3.357661 4.274941 0.000000 30 H 5.448045 5.447131 4.290661 4.283075 0.000000 31 H 1.089773 2.188025 8.337988 4.312578 6.393640 32 H 1.093502 2.162586 8.399495 4.764103 5.626928 33 H 2.151679 1.092999 6.930556 2.747560 5.732595 34 H 2.171928 2.794024 6.035629 2.453135 4.594252 35 H 2.216903 3.428949 6.965512 3.980697 4.446756 36 H 6.276545 5.775103 2.472542 2.459996 4.946266 37 H 7.390576 7.209025 2.471931 4.946159 2.487733 38 H 2.188214 1.089857 8.284367 4.325449 6.347278 39 O 5.286670 4.724424 8.193567 6.289540 4.855640 40 O 6.116381 6.056830 7.913451 6.906299 3.879832 41 C 5.492411 5.262642 9.230920 7.189956 5.495632 42 C 5.553789 5.650160 8.818494 7.147536 4.726976 43 H 6.539336 6.251729 10.062621 8.197113 6.350678 44 H 4.937027 4.779419 9.658834 7.150960 6.011592 45 H 6.398618 6.616092 9.734479 8.181541 5.548165 46 H 4.692607 5.011599 8.467178 6.529935 4.359255 31 32 33 34 35 31 H 0.000000 32 H 1.762257 0.000000 33 H 2.463363 3.053480 0.000000 34 H 2.472439 3.063077 2.649029 0.000000 35 H 2.671503 2.477202 3.803095 1.771106 0.000000 36 H 6.706880 7.173907 5.102485 4.601074 6.015269 37 H 8.221812 7.795495 7.178686 6.040099 6.357085 38 H 2.598622 2.481815 1.758861 3.820063 4.310988 39 O 6.314623 4.862199 5.569376 6.298415 5.949483 40 O 7.174630 5.630305 6.879222 6.637729 5.857468 41 C 6.463650 4.808519 6.245836 6.737259 6.032574 42 C 6.546487 4.860039 6.609361 6.480971 5.507179 43 H 7.485425 5.826320 7.226949 7.826639 7.114726 44 H 5.816980 4.150673 5.824695 6.466092 5.737847 45 H 7.336349 5.608540 7.605447 7.373588 6.238571 46 H 5.655863 3.983184 5.971884 5.589346 4.484718 36 37 38 39 40 36 H 0.000000 37 H 4.283218 0.000000 38 H 6.686188 8.156394 0.000000 39 O 7.949832 6.882765 4.776980 0.000000 40 O 8.272868 5.997126 6.435413 2.484652 0.000000 41 C 9.005106 7.735255 5.241334 1.428802 2.373965 42 C 8.850394 7.059642 5.880247 2.385211 1.428043 43 H 9.937005 8.492101 6.133693 2.063347 2.858072 44 H 9.171102 8.330547 4.611089 2.062504 3.293513 45 H 9.868658 7.843945 6.797501 3.296244 2.058345 46 H 8.351712 6.811444 5.342230 2.862488 2.056920 41 42 43 44 45 41 C 0.000000 42 C 1.533964 0.000000 43 H 1.093964 2.180749 0.000000 44 H 1.090781 2.186071 1.775250 0.000000 45 H 2.181546 1.090510 2.392210 2.733489 0.000000 46 H 2.178301 1.089913 3.057075 2.403846 1.787212 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): 0.3062828 0.1488006 0.1131618 Leave Link 202 at Tue Mar 13 11:00:16 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 2255.4792733922 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033903718 Hartrees. Nuclear repulsion after empirical dispersion term = 2255.4758830203 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3756 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.26% GePol: Cavity surface area = 416.118 Ang**2 GePol: Cavity volume = 527.666 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090151585 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2255.4668678618 Hartrees. Leave Link 301 at Tue Mar 13 11:00:16 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50911 LenP2D= 108011. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.39D-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= 961 961 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 11:00:20 2018, MaxMem= 3087007744 cpu: 40.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 11:00:20 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000057 0.000011 -0.000224 Rot= 1.000000 0.000011 -0.000032 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76538335881 Leave Link 401 at Tue Mar 13 11:00:30 2018, MaxMem= 3087007744 cpu: 113.8 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 9.61D-15 for 3572 3104. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-12 for 2892 2869. E= -1556.37724376992 DIIS: error= 3.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37724376992 IErMin= 1 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=9.68D-04 OVMax= 2.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 1.00D+00 E= -1556.37741368322 Delta-E= -0.000169913299 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37741368322 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.114D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=1.44D-04 DE=-1.70D-04 OVMax= 7.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 1.14D+00 E= -1556.37742373861 Delta-E= -0.000010055393 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37742373861 IErMin= 3 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.883D-01 0.935D+00 Coeff: -0.233D-01 0.883D-01 0.935D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.07D-04 DE=-1.01D-05 OVMax= 1.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.16D+00 1.07D+00 E= -1556.37742412743 Delta-E= -0.000000388819 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37742412743 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 3.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.104D+00 0.521D+00 0.580D+00 Coeff: 0.261D-02-0.104D+00 0.521D+00 0.580D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.16D-07 MaxDP=6.17D-05 DE=-3.89D-07 OVMax= 8.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.15D-07 CP: 1.00D+00 1.17D+00 1.17D+00 7.00D-01 E= -1556.37742435779 Delta-E= -0.000000230365 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37742435779 IErMin= 5 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.489D-01 0.117D+00 0.216D+00 0.713D+00 Coeff: 0.300D-02-0.489D-01 0.117D+00 0.216D+00 0.713D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.13D-05 DE=-2.30D-07 OVMax= 1.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.17D+00 1.19D+00 7.45D-01 7.11D-01 E= -1556.37742436704 Delta-E= -0.000000009243 Rises=F Damp=F DIIS: error= 6.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37742436704 IErMin= 6 ErrMin= 6.63D-07 ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 9.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.107D-01-0.218D-02 0.336D-01 0.302D+00 0.677D+00 Coeff: 0.105D-02-0.107D-01-0.218D-02 0.336D-01 0.302D+00 0.677D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=9.42D-06 DE=-9.24D-09 OVMax= 7.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.17D+00 1.20D+00 7.52D-01 8.23D-01 CP: 8.25D-01 E= -1556.37742436837 Delta-E= -0.000000001329 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37742436837 IErMin= 7 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-04 0.255D-02-0.193D-01-0.172D-01 0.374D-01 0.318D+00 Coeff-Com: 0.678D+00 Coeff: 0.427D-04 0.255D-02-0.193D-01-0.172D-01 0.374D-01 0.318D+00 Coeff: 0.678D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=1.77D-06 DE=-1.33D-09 OVMax= 2.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.17D+00 1.20D+00 7.56D-01 8.30D-01 CP: 9.02D-01 7.99D-01 E= -1556.37742436825 Delta-E= 0.000000000119 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37742436837 IErMin= 8 ErrMin= 7.95D-08 ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-04 0.233D-02-0.910D-02-0.114D-01-0.106D-01 0.856D-01 Coeff-Com: 0.315D+00 0.629D+00 Coeff: -0.822D-04 0.233D-02-0.910D-02-0.114D-01-0.106D-01 0.856D-01 Coeff: 0.315D+00 0.629D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.57D-09 MaxDP=3.50D-07 DE= 1.19D-10 OVMax= 6.84D-07 Error on total polarization charges = 0.01631 SCF Done: E(RM062X) = -1556.37742437 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0036 KE= 1.550745067010D+03 PE=-8.169764754077D+03 EE= 2.807175394838D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.66 (included in total energy above) Leave Link 502 at Tue Mar 13 11:18:41 2018, MaxMem= 3087007744 cpu: 13025.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 11:18:41 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 0.42304331D+02 Leave Link 801 at Tue Mar 13 11:18:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 11:18:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 11:18:42 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 11:18:42 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 11:18:42 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= 50911 LenP2D= 108011. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 288 Leave Link 701 at Tue Mar 13 11:19:08 2018, MaxMem= 3087007744 cpu: 302.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 11:19:08 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 11:24:22 2018, MaxMem= 3087007744 cpu: 3768.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.50971034D+00 6.28145884D-01-8.69446272D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000390551 -0.000152733 0.000196917 2 6 0.000096996 -0.000035448 0.000041701 3 6 -0.000098768 -0.000068865 -0.000144420 4 6 0.000215360 -0.000101106 0.000224446 5 6 -0.000157020 -0.000038243 -0.000168615 6 6 0.000161808 -0.000069768 0.000203157 7 6 -0.000041250 -0.000107986 0.000018691 8 8 0.000379245 -0.000068738 0.000267461 9 14 -0.000250419 0.000249970 0.000258860 10 1 -0.000011416 0.000003918 0.000017154 11 6 0.000225622 0.000044202 -0.000128019 12 6 -0.000030332 -0.000093378 0.000072151 13 6 -0.000123078 0.000064378 0.000027972 14 6 -0.000089768 -0.000030694 -0.000180396 15 6 -0.000111069 0.000107157 0.000051315 16 6 -0.000090617 -0.000159573 -0.000317585 17 6 -0.000114023 -0.000018689 -0.000081894 18 6 -0.000085416 -0.000110987 -0.000299891 19 1 -0.000005315 -0.000004413 -0.000017312 20 1 -0.000027388 0.000008294 0.000020666 21 1 0.000014149 -0.000012186 -0.000046099 22 1 -0.000010694 0.000000495 -0.000004927 23 1 0.000008311 -0.000020847 -0.000033412 24 1 0.000015607 -0.000003376 0.000014628 25 1 -0.000011978 -0.000026881 0.000025718 26 6 0.000196999 0.000076022 -0.000194357 27 6 -0.000025545 0.000041637 -0.000103699 28 1 -0.000008653 -0.000009736 0.000001000 29 1 -0.000032740 -0.000000964 -0.000012074 30 1 0.000048073 0.000005835 0.000016960 31 1 -0.000003555 0.000019651 -0.000027470 32 1 0.000032730 0.000013738 -0.000018263 33 1 -0.000022265 -0.000003587 -0.000008793 34 1 0.000005699 0.000001691 -0.000013216 35 1 0.000030491 0.000007853 -0.000025641 36 1 -0.000047508 -0.000020650 -0.000011751 37 1 0.000037502 -0.000012005 0.000018284 38 1 -0.000005177 0.000003306 -0.000008516 39 8 -0.000136313 0.000174947 0.000107228 40 8 -0.000135833 0.000097495 0.000124165 41 6 -0.000098173 0.000116167 0.000058445 42 6 -0.000062719 0.000096915 0.000062043 43 1 -0.000009116 0.000010874 0.000005781 44 1 -0.000009362 0.000009158 0.000002406 45 1 -0.000000614 0.000007567 0.000005362 46 1 -0.000003023 0.000009584 0.000003838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390551 RMS 0.000108506 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 11:24:22 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 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000000582 Current lowest Hessian eigenvalue = 0.0000001588 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 2.285913 -0.168393 0.602935 2 6 2.091304 1.629430 0.646015 3 6 2.967470 2.479527 -0.027295 4 6 1.020475 2.163490 1.355992 5 6 2.775141 3.851822 0.013665 6 6 0.826043 3.538404 1.391789 7 6 1.702972 4.381006 0.723069 8 8 1.269703 -0.864228 1.439244 9 14 -1.437736 -0.932355 -0.194204 10 1 -0.514171 0.212680 -0.251050 11 6 4.014080 -0.591054 0.992856 12 6 2.360801 -0.713246 -1.141965 13 6 -3.097956 -0.261473 -0.693930 14 6 -4.290259 -0.876181 -0.300244 15 6 -3.175193 0.927375 -1.422417 16 6 -5.519321 -0.320847 -0.625412 17 6 -4.402235 1.484468 -1.757997 18 6 -5.575133 0.860542 -1.355399 19 1 -4.253193 -1.788934 0.283511 20 1 -2.263824 1.435739 -1.721609 21 1 -6.434770 -0.802917 -0.305624 22 1 -4.444729 2.407889 -2.321847 23 1 -6.534015 1.297505 -1.605242 24 1 1.645915 -1.535979 -1.222705 25 1 2.045274 0.067865 -1.832792 26 6 4.345610 -1.685694 -0.027191 27 6 3.804291 -1.190233 -1.372685 28 1 1.552540 5.452726 0.752832 29 1 3.802658 2.074794 -0.589431 30 1 0.348043 1.490163 1.874017 31 1 5.415107 -1.890884 -0.068150 32 1 3.840730 -2.613734 0.254918 33 1 4.419119 -0.354248 -1.715849 34 1 4.658589 0.278490 0.845332 35 1 4.090254 -0.906578 2.032525 36 1 3.458892 4.509284 -0.507805 37 1 -0.009409 3.951122 1.942767 38 1 3.848277 -1.962912 -2.140031 39 8 -0.808774 -2.172003 -1.097104 40 8 -1.644023 -1.772026 1.208513 41 6 -0.866719 -3.387263 -0.347931 42 6 -0.922950 -3.002510 1.135932 43 1 -1.759657 -3.946038 -0.643209 44 1 0.013734 -3.989863 -0.574817 45 1 -1.450805 -3.756072 1.721360 46 1 0.077627 -2.847814 1.539449 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 11.47901 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. Point Number 44 in FORWARD 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 11:24:23 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.290975 -0.170296 0.605306 2 6 0 2.094272 1.627299 0.647518 3 6 0 2.964520 2.477932 -0.032723 4 6 0 1.027345 2.160492 1.363975 5 6 0 2.770122 3.849951 0.007631 6 6 0 0.830929 3.535128 1.399370 7 6 0 1.701873 4.378286 0.723577 8 8 0 1.278672 -0.866315 1.446182 9 14 0 -1.441344 -0.928682 -0.190370 10 1 0 -0.516580 0.215726 -0.242735 11 6 0 4.021669 -0.589674 0.988288 12 6 0 2.359613 -0.716364 -1.139431 13 6 0 -3.101016 -0.258870 -0.693204 14 6 0 -4.293312 -0.877857 -0.306110 15 6 0 -3.178463 0.930770 -1.420367 16 6 0 -5.522536 -0.326039 -0.636595 17 6 0 -4.405658 1.484448 -1.761100 18 6 0 -5.578541 0.856137 -1.365308 19 1 0 -4.256236 -1.791440 0.276375 20 1 0 -2.267274 1.442262 -1.714732 21 1 0 -6.437995 -0.811597 -0.322138 22 1 0 -4.448320 2.408488 -2.323919 23 1 0 -6.537581 1.290237 -1.619493 24 1 0 1.646864 -1.541298 -1.216263 25 1 0 2.038330 0.063163 -1.829394 26 6 0 4.352066 -1.683022 -0.033506 27 6 0 3.803444 -1.189010 -1.376569 28 1 0 1.549799 5.449786 0.752872 29 1 0 3.796601 2.073852 -0.599915 30 1 0 0.359348 1.486631 1.887018 31 1 0 5.421994 -1.884956 -0.079112 32 1 0 3.851199 -2.612647 0.250518 33 1 0 4.414300 -0.351218 -1.722406 34 1 0 4.663486 0.281532 0.838758 35 1 0 4.102705 -0.905487 2.027510 36 1 0 3.449183 4.507841 -0.519396 37 1 0 -0.001483 3.947182 1.955435 38 1 0 3.846352 -1.961511 -2.144160 39 8 0 -0.812098 -2.167488 -1.094232 40 8 0 -1.647409 -1.769357 1.211782 41 6 0 -0.869941 -3.383234 -0.345800 42 6 0 -0.925091 -2.999230 1.138204 43 1 0 -1.763281 -3.941530 -0.640801 44 1 0 0.010142 -3.986018 -0.573621 45 1 0 -1.451648 -3.753455 1.723920 46 1 0 0.075791 -2.843556 1.540729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808818 0.000000 3 C 2.806039 1.394144 0.000000 4 C 2.757701 1.391379 2.409186 0.000000 5 C 4.092577 2.409650 1.386311 2.780506 0.000000 6 C 4.061089 2.408553 2.778626 1.389049 2.407596 7 C 4.588096 2.779872 2.403666 2.404934 1.390277 8 O 1.488715 2.742476 4.026565 3.038335 5.151409 9 Si 3.890817 4.442485 5.571491 4.248931 6.372675 10 H 2.958134 3.098651 4.156890 2.957589 4.906392 11 C 1.821498 2.957356 3.401505 4.082956 4.715753 12 C 1.829483 2.959113 3.434275 4.039589 4.726046 13 C 5.546850 5.687371 6.687081 5.208519 7.200268 14 C 6.684621 6.927224 8.000761 6.350601 8.505451 15 C 5.935524 5.706403 6.485021 5.191685 6.778382 16 C 7.913124 7.967449 8.958629 7.286018 9.307100 17 C 7.292664 6.933321 7.635039 6.304019 7.759886 18 C 8.177174 7.969831 8.797152 7.265539 8.974857 19 H 6.752946 7.221805 8.394188 6.687068 9.014834 20 H 5.362887 4.963622 5.592265 4.566049 5.842847 21 H 8.801497 8.926815 9.965543 8.210213 10.326093 22 H 7.787720 7.228084 7.759162 6.606434 7.721389 23 H 9.220970 8.930948 9.706615 8.178419 9.789434 24 H 2.369101 3.703223 4.392174 4.554632 5.641382 25 H 2.458881 2.929974 3.149121 3.952022 4.271996 26 C 2.635244 4.064437 4.386208 5.270608 5.754827 27 C 2.693170 3.866497 3.994519 5.141640 5.326809 28 H 5.670665 3.862506 3.383860 3.386127 2.145703 29 H 2.958998 2.157180 1.085056 3.396049 2.139463 30 H 2.849453 2.136846 3.384524 1.083459 3.863834 31 H 3.634799 4.892612 5.007606 6.145004 6.318948 32 H 2.919803 4.606685 5.174980 5.656571 6.556898 33 H 3.155864 3.861813 3.600136 5.225504 4.831788 34 H 2.426408 2.906634 2.910350 4.126483 4.124223 35 H 2.417754 3.514710 4.121595 4.392988 5.335717 36 H 4.948876 3.390428 2.142961 3.862957 1.082452 37 H 4.902229 3.388907 3.861171 2.144896 3.388980 38 H 3.631420 4.872660 4.994442 6.102845 6.289799 39 O 4.062790 5.087346 6.080260 5.306387 7.089145 40 O 4.293679 5.084864 6.392037 4.756173 7.248530 41 C 4.606405 5.905817 7.011018 6.103763 8.105180 42 C 4.316240 5.546358 6.819050 5.521386 7.864101 43 H 5.675560 6.895820 7.995708 7.002956 9.037665 44 H 4.599109 6.110983 7.127662 6.524459 8.328131 45 H 5.300713 6.533353 7.836997 6.422596 8.864580 46 H 3.595606 4.986044 6.256097 5.096783 7.376507 6 7 8 9 10 6 C 0.000000 7 C 1.387860 0.000000 8 O 4.424405 5.311035 0.000000 9 Si 5.255102 6.235304 3.175009 0.000000 10 H 3.940902 4.814789 2.691873 1.472278 0.000000 11 C 5.231042 5.489276 2.794679 5.598989 4.770723 12 C 5.182429 5.464328 2.806477 3.923401 3.153625 13 C 5.850938 6.824824 4.911988 1.859032 2.665985 14 C 6.974305 8.039249 5.841033 2.854767 3.932383 15 C 5.550569 6.348191 5.595772 2.826311 2.997286 16 C 7.708455 8.727704 7.133463 4.149509 5.050567 17 C 6.451023 7.200684 6.937172 4.132499 4.363486 18 C 7.476746 8.353047 7.608724 4.656442 5.224341 19 H 7.450684 8.588630 5.732322 2.980909 4.275888 20 H 4.865858 5.506334 5.281537 2.937212 2.595399 21 H 8.642619 9.710090 7.916875 4.999759 6.010395 22 H 6.557642 7.140883 7.598449 4.972991 4.959648 23 H 8.273331 9.105747 8.668500 5.739131 6.269169 24 H 5.768655 6.229564 2.771241 3.311311 2.952183 25 H 4.892573 5.025052 3.488611 3.972189 3.011367 26 C 6.456053 6.658539 3.507454 5.844419 5.229984 27 C 6.233712 6.310467 3.800859 5.383553 4.682038 28 H 2.144912 1.082634 6.359820 7.107848 5.714590 29 H 3.863635 3.383775 4.378477 6.051364 4.709962 30 H 2.157899 3.393764 2.564342 3.659477 2.630265 31 H 7.255418 7.328833 4.531144 6.930530 6.301294 32 H 6.945289 7.329156 3.331244 5.571457 5.226901 33 H 6.139195 5.975642 4.487475 6.080228 5.179231 34 H 5.058524 5.056462 3.625394 6.308143 5.292168 35 H 5.551409 5.948318 2.883512 5.971266 5.267725 36 H 3.388671 2.148223 6.120144 7.319925 5.850305 37 H 1.082547 2.145867 5.006784 5.518309 4.361312 38 H 7.201557 7.281190 4.547855 5.730948 5.233638 39 O 6.437190 7.243730 3.538089 1.657575 2.547958 40 O 5.857892 7.017802 3.071218 1.647795 2.708311 41 C 7.335005 8.246149 3.763326 2.524972 3.617734 42 C 6.771236 7.842231 3.082329 2.513721 3.522757 43 H 8.172676 9.115270 4.802700 3.063296 4.358383 44 H 7.818825 8.631701 3.926999 3.406024 4.247538 45 H 7.644536 8.778986 3.983387 3.412324 4.527304 46 H 6.424782 7.447609 2.316322 2.994185 3.590384 11 12 13 14 15 11 C 0.000000 12 C 2.702900 0.000000 13 C 7.325947 5.497899 0.000000 14 C 8.420061 6.706856 1.398054 0.000000 15 C 7.743079 5.784658 1.396427 2.399081 0.000000 16 C 9.685123 7.907811 2.423113 1.387342 2.772823 17 C 9.103898 7.141354 2.425212 2.776708 1.388764 18 C 9.989686 8.095559 2.798767 2.404257 2.401869 19 H 8.394926 6.850530 2.150206 1.084112 3.383927 20 H 7.140440 5.137969 2.152324 3.387034 1.085606 21 H 10.543768 8.836003 3.402738 2.145767 3.855710 22 H 9.576033 7.583909 3.404300 3.859488 2.147695 23 H 11.037770 9.133289 3.881717 3.385610 3.384161 24 H 3.377179 1.092900 4.945764 6.046008 5.425547 25 H 3.507016 1.089465 5.273283 6.579939 5.304241 26 C 1.532526 2.475351 7.616550 8.687068 8.090992 27 C 2.449363 1.537620 7.000266 8.173136 7.296740 28 H 6.529979 6.500617 7.503997 8.677699 6.892092 29 H 3.109247 3.184544 7.281993 8.616588 7.115567 30 H 4.304807 4.244249 4.656011 5.661082 4.874821 31 H 2.185865 3.445005 8.698446 9.770002 9.148504 32 H 2.160043 2.784363 7.400282 8.345801 8.047597 33 H 2.749342 2.166779 7.586024 8.837746 7.706151 34 H 1.092377 3.196382 7.932618 9.103797 8.186655 35 H 1.089168 3.619896 7.727483 8.714335 8.262875 36 H 5.346542 5.372516 8.102892 9.433847 7.585043 37 H 6.140374 6.074672 5.857753 6.842177 5.530640 38 H 3.424165 2.184093 7.298643 8.414681 7.631330 39 O 5.494697 3.488202 3.007123 3.795146 3.912192 40 O 5.794830 4.763740 2.832581 3.177982 4.069769 41 C 5.788923 4.262870 3.854871 4.242399 5.009451 42 C 5.504442 4.603084 3.949465 4.234521 5.202775 43 H 6.881462 5.258192 3.918452 3.987376 5.133203 44 H 5.483345 4.065808 4.856463 5.315255 5.921063 45 H 6.364580 5.652293 4.557963 4.523841 5.900033 46 H 4.577678 4.113885 4.665100 5.134573 5.796878 16 17 18 19 20 16 C 0.000000 17 C 2.406199 0.000000 18 C 1.389856 1.388193 0.000000 19 H 2.141129 3.860710 3.384270 0.000000 20 H 3.858238 2.139303 3.380847 4.286877 0.000000 21 H 1.082920 3.387157 2.146672 2.465438 4.941064 22 H 3.388015 1.082790 2.146189 4.943463 2.462045 23 H 2.146801 2.145429 1.082964 4.277334 4.274074 24 H 7.294735 6.788594 7.614222 6.094024 4.946774 25 H 7.664264 6.599219 7.672086 6.891689 4.522531 26 C 9.985634 9.471809 10.336246 8.614560 7.510631 27 C 9.395008 8.642025 9.602312 8.249460 6.625070 28 H 9.236271 7.583629 8.740797 9.293678 6.059651 29 H 9.623260 8.304986 9.484827 8.975330 6.197766 30 H 6.652139 6.001171 6.799534 5.885876 4.457994 31 H 11.069044 10.524481 11.409630 9.685208 8.536420 32 H 9.689296 9.434431 10.176609 8.148960 7.598698 33 H 9.996016 9.009041 10.071847 9.013743 6.918096 34 H 10.310230 9.510817 10.492244 9.174689 7.476833 35 H 10.003923 9.615487 10.408701 8.586226 7.751963 36 H 10.191756 8.507718 9.774984 9.984372 6.595793 37 H 7.447219 6.266933 7.189261 7.338526 4.987842 38 H 9.629309 8.950812 9.867845 8.458123 7.010457 39 O 5.078247 5.166723 5.651086 3.725864 3.941173 40 O 4.529489 5.199347 5.384089 2.771543 4.388988 41 C 5.574732 6.180509 6.417365 3.793139 5.206911 42 C 5.606457 6.373670 6.541102 3.646646 5.446792 43 H 5.215726 6.138279 6.172417 3.417444 5.512944 44 H 6.633999 7.129895 7.436842 4.872437 5.996247 45 H 5.821627 6.950336 6.915411 3.716261 6.283713 46 H 6.513056 7.051034 7.355559 4.633788 5.869942 21 22 23 24 25 21 H 0.000000 22 H 4.281925 0.000000 23 H 2.471993 2.472188 0.000000 24 H 8.166815 7.347039 8.669794 0.000000 25 H 8.653618 6.915326 8.665796 1.761667 0.000000 26 C 10.829040 9.971621 11.399124 2.955862 3.409948 27 C 10.302492 9.051578 10.636845 2.191037 2.211021 28 H 10.206146 7.395510 9.398707 7.263757 5.993535 29 H 10.637196 8.429881 10.413881 4.250948 2.940409 30 H 7.507736 6.457204 7.739626 4.522876 4.319371 31 H 11.910940 10.995268 12.469405 3.957628 4.278766 32 H 10.461321 10.036012 11.254164 2.856279 3.843500 33 H 10.951941 9.301819 11.074686 3.054697 2.414207 34 H 11.215413 9.876815 11.511924 4.079930 3.749422 35 H 10.799816 10.150734 11.460258 4.117945 4.480584 36 H 11.229053 8.368641 10.549818 6.350280 4.843735 37 H 8.322380 6.360410 7.909491 6.549819 5.794081 38 H 10.507610 9.377142 10.893815 2.423906 2.732641 39 O 5.838261 5.972754 6.709167 2.540374 3.693400 40 O 5.120540 6.148225 6.425809 4.098737 5.117768 41 C 6.133278 7.089555 7.455586 3.238015 4.747288 42 C 6.108228 7.324128 7.583169 3.779422 5.192952 43 H 5.634801 7.096834 7.150047 4.209674 5.648235 44 H 7.191569 7.989439 8.473806 3.011396 4.699615 45 H 6.140402 7.958303 7.904679 4.810311 6.274756 46 H 7.073086 7.936438 8.414983 3.430037 4.863981 26 27 28 29 30 26 C 0.000000 27 C 1.532596 0.000000 28 H 7.703767 7.327144 0.000000 29 H 3.839721 3.354028 4.274936 0.000000 30 H 5.447652 5.447188 4.290694 4.283034 0.000000 31 H 1.089772 2.188022 8.335737 4.311067 6.392469 32 H 1.093500 2.162507 8.399502 4.763349 5.628077 33 H 2.151733 1.092998 6.927049 2.742718 5.731341 34 H 2.171934 2.794609 6.034341 2.456355 4.590939 35 H 2.216873 3.428950 6.966456 3.984159 4.444625 36 H 6.275195 5.771859 2.472567 2.459977 4.946274 37 H 7.389754 7.208342 2.471932 4.946173 2.487808 38 H 2.188187 1.089860 8.282166 4.321033 6.348172 39 O 5.294189 4.726559 8.186159 6.282787 4.859293 40 O 6.127960 6.062026 7.908777 6.905776 3.883874 41 C 5.500691 5.264754 9.224124 7.184774 5.496564 42 C 5.563605 5.653320 8.812458 7.145040 4.725829 43 H 6.547300 6.253491 10.055627 8.191384 6.352980 44 H 4.944474 4.780912 9.652177 7.145628 6.010539 45 H 6.407678 6.618565 9.728888 8.179355 5.546604 46 H 4.702296 5.014335 8.460079 6.527457 4.353257 31 32 33 34 35 31 H 0.000000 32 H 1.762268 0.000000 33 H 2.463374 3.053453 0.000000 34 H 2.472142 3.063023 2.649910 0.000000 35 H 2.671654 2.476964 3.803442 1.771050 0.000000 36 H 6.704751 7.173266 5.097954 4.602261 6.018134 37 H 8.219934 7.796234 7.176482 6.037044 6.355938 38 H 2.598640 2.481629 1.758831 3.820569 4.310885 39 O 6.322515 4.873691 5.568543 6.302076 5.957618 40 O 7.187227 5.645340 6.882216 6.646253 5.871584 41 C 6.473361 4.820640 6.245908 6.741847 6.041444 42 C 6.558121 4.873437 6.610912 6.487315 5.518457 43 H 7.494876 5.838045 7.226529 7.831135 7.123709 44 H 5.826418 4.161619 5.824783 6.469962 5.744966 45 H 7.347733 5.620725 7.606690 7.379668 6.249315 46 H 5.667865 3.996458 5.973480 5.595166 4.495454 36 37 38 39 40 36 H 0.000000 37 H 4.283250 0.000000 38 H 6.682075 8.156297 0.000000 39 O 7.940338 6.880898 4.779742 0.000000 40 O 8.268945 5.995074 6.440550 2.484745 0.000000 41 C 8.997446 7.732070 5.243931 1.428823 2.373840 42 C 8.845227 7.055038 5.883659 2.385023 1.428196 43 H 9.928565 8.489768 6.135841 2.063389 2.857241 44 H 9.163820 8.326580 4.613213 2.062564 3.293740 45 H 9.864058 7.839413 6.800141 3.296407 2.058459 46 H 8.346672 6.803829 5.345423 2.861545 2.057068 41 42 43 44 45 41 C 0.000000 42 C 1.533874 0.000000 43 H 1.093972 2.180677 0.000000 44 H 1.090778 2.186037 1.775252 0.000000 45 H 2.181557 1.090496 2.392570 2.733059 0.000000 46 H 2.178223 1.089966 3.057254 2.404164 1.787329 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): 0.3064830 0.1485090 0.1130824 Leave Link 202 at Tue Mar 13 11:24:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2254.8886783605 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033875253 Hartrees. Nuclear repulsion after empirical dispersion term = 2254.8852908352 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3758 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.93D-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) = 6.39% GePol: Cavity surface area = 416.285 Ang**2 GePol: Cavity volume = 527.930 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090238319 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2254.8762670033 Hartrees. Leave Link 301 at Tue Mar 13 11:24:24 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= 50897 LenP2D= 107982. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.39D-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= 961 961 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 11:24:27 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 11:24:27 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000057 0.000009 -0.000220 Rot= 1.000000 0.000012 -0.000030 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= -1555.76552144124 Leave Link 401 at Tue Mar 13 11:24:37 2018, MaxMem= 3087007744 cpu: 114.4 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 9.25D-15 for 2899 2635. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-12 for 3758 3752. E= -1556.37732877623 DIIS: error= 3.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37732877623 IErMin= 1 ErrMin= 3.64D-04 ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.24D-04 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= 0.735 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=9.67D-04 OVMax= 2.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 E= -1556.37750450431 Delta-E= -0.000175728080 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37750450431 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.115D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.111D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.46D-04 DE=-1.76D-04 OVMax= 7.69D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 1.15D+00 E= -1556.37751503617 Delta-E= -0.000010531860 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37751503617 IErMin= 3 ErrMin= 2.06D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-01 0.682D-01 0.953D+00 Coeff: -0.214D-01 0.682D-01 0.953D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.03D-04 DE=-1.05D-05 OVMax= 1.86D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.17D+00 1.09D+00 E= -1556.37751544134 Delta-E= -0.000000405171 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37751544134 IErMin= 4 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.107D+00 0.530D+00 0.574D+00 Coeff: 0.283D-02-0.107D+00 0.530D+00 0.574D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=5.81D-05 DE=-4.05D-07 OVMax= 8.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 1.00D+00 1.17D+00 1.19D+00 6.87D-01 E= -1556.37751566873 Delta-E= -0.000000227393 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37751566873 IErMin= 5 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-09 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.476D-01 0.112D+00 0.209D+00 0.723D+00 Coeff: 0.297D-02-0.476D-01 0.112D+00 0.209D+00 0.723D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.02D-05 DE=-2.27D-07 OVMax= 1.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.17D+00 1.21D+00 7.35D-01 7.22D-01 E= -1556.37751567779 Delta-E= -0.000000009060 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37751567779 IErMin= 6 ErrMin= 6.54D-07 ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 9.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.103D-01-0.296D-02 0.337D-01 0.307D+00 0.672D+00 Coeff: 0.102D-02-0.103D-01-0.296D-02 0.337D-01 0.307D+00 0.672D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=9.29D-06 DE=-9.06D-09 OVMax= 7.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.17D+00 1.21D+00 7.41D-01 8.35D-01 CP: 8.14D-01 E= -1556.37751567892 Delta-E= -0.000000001129 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37751567892 IErMin= 7 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-04 0.273D-02-0.195D-01-0.168D-01 0.363D-01 0.318D+00 Coeff-Com: 0.679D+00 Coeff: 0.256D-04 0.273D-02-0.195D-01-0.168D-01 0.363D-01 0.318D+00 Coeff: 0.679D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=1.91D-06 DE=-1.13D-09 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.17D+00 1.21D+00 7.45D-01 8.40D-01 CP: 8.96D-01 7.99D-01 E= -1556.37751567909 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 7.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37751567909 IErMin= 8 ErrMin= 7.22D-08 ErrMax= 7.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-04 0.234D-02-0.919D-02-0.111D-01-0.102D-01 0.896D-01 Coeff-Com: 0.318D+00 0.621D+00 Coeff: -0.834D-04 0.234D-02-0.919D-02-0.111D-01-0.102D-01 0.896D-01 Coeff: 0.318D+00 0.621D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=3.90D-07 DE=-1.69D-10 OVMax= 6.52D-07 Error on total polarization charges = 0.01631 SCF Done: E(RM062X) = -1556.37751568 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0036 KE= 1.550743742525D+03 PE=-8.168577427011D+03 EE= 2.806579901804D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.66 (included in total energy above) Leave Link 502 at Tue Mar 13 11:42:46 2018, MaxMem= 3087007744 cpu: 13002.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 11:42:47 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 0.42449620D+02 Leave Link 801 at Tue Mar 13 11:42:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 11:42:47 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 Tue Mar 13 11:42:47 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 11:42:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 11:42:48 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= 50897 LenP2D= 107982. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 290 Leave Link 701 at Tue Mar 13 11:43:13 2018, MaxMem= 3087007744 cpu: 302.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 11:43:13 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 11:48:28 2018, MaxMem= 3087007744 cpu: 3770.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.49984178D+00 6.27245708D-01-8.80606266D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000349826 -0.000144880 0.000167027 2 6 0.000083293 -0.000031468 0.000036711 3 6 -0.000104028 -0.000070174 -0.000141059 4 6 0.000206304 -0.000097714 0.000212811 5 6 -0.000157429 -0.000034413 -0.000157885 6 6 0.000157753 -0.000061505 0.000198873 7 6 -0.000036260 -0.000105473 0.000022995 8 8 0.000344485 -0.000069089 0.000235519 9 14 -0.000223150 0.000244123 0.000256257 10 1 -0.000010456 0.000004264 0.000016620 11 6 0.000202195 0.000038920 -0.000121616 12 6 -0.000028123 -0.000084824 0.000060216 13 6 -0.000115593 0.000059265 0.000029566 14 6 -0.000074285 -0.000030814 -0.000178217 15 6 -0.000101182 0.000106484 0.000055016 16 6 -0.000076314 -0.000160449 -0.000309308 17 6 -0.000105899 -0.000019886 -0.000071642 18 6 -0.000068621 -0.000106889 -0.000290330 19 1 -0.000003495 -0.000004267 -0.000017370 20 1 -0.000029572 0.000006620 0.000021590 21 1 0.000018878 -0.000010467 -0.000046183 22 1 -0.000010297 0.000000362 -0.000003738 23 1 0.000011304 -0.000020648 -0.000032145 24 1 0.000014233 -0.000003239 0.000012802 25 1 -0.000011185 -0.000025119 0.000023452 26 6 0.000176377 0.000069265 -0.000182123 27 6 -0.000025953 0.000038582 -0.000099519 28 1 -0.000007684 -0.000008719 0.000001691 29 1 -0.000035116 -0.000000893 -0.000010027 30 1 0.000048049 0.000006728 0.000014609 31 1 -0.000002893 0.000017200 -0.000025225 32 1 0.000028921 0.000012154 -0.000017082 33 1 -0.000019516 -0.000001813 -0.000008831 34 1 0.000004400 0.000001521 -0.000012692 35 1 0.000027608 0.000007009 -0.000023697 36 1 -0.000048164 -0.000020986 -0.000009319 37 1 0.000039688 -0.000012037 0.000015962 38 1 -0.000005065 0.000003145 -0.000008399 39 8 -0.000116169 0.000169388 0.000112257 40 8 -0.000127616 0.000098494 0.000123421 41 6 -0.000086124 0.000113013 0.000063117 42 6 -0.000062145 0.000094059 0.000066498 43 1 -0.000007982 0.000010416 0.000005525 44 1 -0.000007771 0.000008940 0.000003349 45 1 -0.000001709 0.000006925 0.000005749 46 1 -0.000003516 0.000008889 0.000004773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349826 RMS 0.000101929 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 11:48:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.290975 -0.170296 0.605306 2 6 2.094272 1.627299 0.647518 3 6 2.964520 2.477932 -0.032723 4 6 1.027345 2.160492 1.363975 5 6 2.770122 3.849951 0.007631 6 6 0.830929 3.535128 1.399370 7 6 1.701873 4.378286 0.723577 8 8 1.278672 -0.866315 1.446182 9 14 -1.441344 -0.928682 -0.190370 10 1 -0.516580 0.215726 -0.242735 11 6 4.021669 -0.589674 0.988288 12 6 2.359613 -0.716364 -1.139431 13 6 -3.101016 -0.258870 -0.693204 14 6 -4.293312 -0.877857 -0.306110 15 6 -3.178463 0.930770 -1.420367 16 6 -5.522536 -0.326039 -0.636595 17 6 -4.405658 1.484448 -1.761100 18 6 -5.578541 0.856137 -1.365308 19 1 -4.256236 -1.791440 0.276375 20 1 -2.267274 1.442262 -1.714732 21 1 -6.437995 -0.811597 -0.322138 22 1 -4.448320 2.408488 -2.323919 23 1 -6.537581 1.290237 -1.619493 24 1 1.646864 -1.541298 -1.216263 25 1 2.038330 0.063163 -1.829394 26 6 4.352066 -1.683022 -0.033506 27 6 3.803444 -1.189010 -1.376569 28 1 1.549799 5.449786 0.752872 29 1 3.796601 2.073852 -0.599915 30 1 0.359348 1.486631 1.887018 31 1 5.421994 -1.884956 -0.079112 32 1 3.851199 -2.612647 0.250518 33 1 4.414300 -0.351218 -1.722406 34 1 4.663486 0.281532 0.838758 35 1 4.102705 -0.905487 2.027510 36 1 3.449183 4.507841 -0.519396 37 1 -0.001483 3.947182 1.955435 38 1 3.846352 -1.961511 -2.144160 39 8 -0.812098 -2.167488 -1.094232 40 8 -1.647409 -1.769357 1.211782 41 6 -0.869941 -3.383234 -0.345800 42 6 -0.925091 -2.999230 1.138204 43 1 -1.763281 -3.941530 -0.640801 44 1 0.010142 -3.986018 -0.573621 45 1 -1.451648 -3.753455 1.723920 46 1 0.075791 -2.843556 1.540729 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 11.74809 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. Point Number 45 in FORWARD 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 11:48:28 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 2.295773 -0.172221 0.607406 2 6 0 2.097003 1.625140 0.648896 3 6 0 2.961227 2.476266 -0.038340 4 6 0 1.034210 2.157515 1.372054 5 6 0 2.764895 3.848020 0.001581 6 6 0 0.835953 3.531887 1.407230 7 6 0 1.700810 4.375559 0.724311 8 8 0 1.287299 -0.868501 1.452653 9 14 0 -1.444738 -0.924878 -0.186353 10 1 0 -0.518955 0.219017 -0.234370 11 6 0 4.028872 -0.588396 0.983690 12 6 0 2.358444 -0.719367 -1.137173 13 6 0 -3.103858 -0.256246 -0.692431 14 6 0 -4.296076 -0.879716 -0.312215 15 6 0 -3.181559 0.934299 -1.418072 16 6 0 -5.525441 -0.331524 -0.648144 17 6 0 -4.408886 1.484469 -1.764067 18 6 0 -5.581683 0.851550 -1.375401 19 1 0 -4.258945 -1.794206 0.268875 20 1 0 -2.270598 1.449071 -1.707378 21 1 0 -6.440859 -0.820734 -0.339258 22 1 0 -4.451756 2.409219 -2.325702 23 1 0 -6.540864 1.282696 -1.634032 24 1 0 1.647817 -1.546436 -1.210303 25 1 0 2.031575 0.058636 -1.826232 26 6 0 4.358167 -1.680467 -0.039818 27 6 0 3.802580 -1.187778 -1.380498 28 1 0 1.547205 5.446848 0.753282 29 1 0 3.790020 2.072784 -0.610752 30 1 0 0.370714 1.483152 1.900152 31 1 0 5.428473 -1.879307 -0.089873 32 1 0 3.861121 -2.611601 0.245963 33 1 0 4.409603 -0.348224 -1.728810 34 1 0 4.668060 0.284421 0.832230 35 1 0 4.114615 -0.904490 2.022456 36 1 0 3.439178 4.506302 -0.531059 37 1 0 0.006769 3.943321 1.968565 38 1 0 3.844479 -1.960056 -2.148374 39 8 0 -0.815075 -2.162861 -1.091050 40 8 0 -1.650798 -1.766529 1.215222 41 6 0 -0.872918 -3.379086 -0.343362 42 6 0 -0.927352 -2.995854 1.140785 43 1 0 -1.766558 -3.936954 -0.638294 44 1 0 0.006881 -3.982005 -0.571911 45 1 0 -1.452856 -3.750712 1.726610 46 1 0 0.073739 -2.839352 1.542600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808794 0.000000 3 C 2.806119 1.394128 0.000000 4 C 2.757516 1.391369 2.409192 0.000000 5 C 4.092608 2.409626 1.386308 2.780517 0.000000 6 C 4.060937 2.408527 2.778632 1.389043 2.407614 7 C 4.588022 2.779831 2.403663 2.404921 1.390292 8 O 1.488713 2.742241 4.026482 3.037650 5.151162 9 Si 3.897174 4.443440 5.567963 4.251466 6.366858 10 H 2.963840 3.098479 4.152742 2.958158 4.899899 11 C 1.821654 2.957016 3.402435 4.081525 4.716350 12 C 1.829440 2.958903 3.432616 4.040577 4.724721 13 C 5.554516 5.691022 6.684289 5.216508 7.195062 14 C 6.693185 6.933217 8.000379 6.361878 8.503368 15 C 5.943745 5.710764 6.481908 5.201324 6.772407 16 C 7.922952 7.975745 8.959860 7.301065 9.307009 17 C 7.302120 6.940373 7.634158 6.317875 7.756741 18 C 8.187425 7.978623 8.798223 7.281764 8.974423 19 H 6.760899 7.227338 8.394176 6.697059 9.013350 20 H 5.370154 4.965779 5.586842 4.572368 5.833668 21 H 8.811667 8.936097 9.967948 8.226495 10.327601 22 H 7.797185 7.235279 7.758147 6.620618 7.717930 23 H 9.231846 8.941016 9.708789 8.196561 9.790468 24 H 2.369046 3.703685 4.390977 4.556790 5.640628 25 H 2.458798 2.929927 3.147339 3.953361 4.270608 26 C 2.635749 4.063770 4.385188 5.269931 5.753642 27 C 2.693248 3.865222 3.991802 5.141148 5.324115 28 H 5.670588 3.862464 3.383856 3.386112 2.145710 29 H 2.959177 2.157176 1.085058 3.396055 2.139462 30 H 2.849089 2.136791 3.384492 1.083457 3.863842 31 H 3.635128 4.891383 5.006094 6.143510 6.317064 32 H 2.920878 4.606998 5.174652 5.657205 6.556534 33 H 3.155496 3.859503 3.596279 5.223730 4.827813 34 H 2.426276 2.905421 2.911246 4.123682 4.124470 35 H 2.418010 3.515174 4.123918 4.391786 5.337793 36 H 4.948945 3.390402 2.142955 3.862967 1.082450 37 H 4.902039 3.388889 3.861184 2.144893 3.389007 38 H 3.631689 4.871552 4.991326 6.102902 6.286617 39 O 4.065067 5.084934 6.073726 5.305882 7.081011 40 O 4.299614 5.086271 6.390892 4.757308 7.245304 41 C 4.607444 5.903158 7.005630 6.101946 8.098378 42 C 4.318093 5.544570 6.815826 5.518915 7.859331 43 H 5.676928 6.893536 7.990074 7.002025 9.030466 44 H 4.598289 6.107295 7.121946 6.521358 8.321348 45 H 5.301927 6.531672 7.834183 6.420152 8.860354 46 H 3.595220 4.982367 6.252420 5.091195 7.371432 6 7 8 9 10 6 C 0.000000 7 C 1.387854 0.000000 8 O 4.423707 5.310521 0.000000 9 Si 5.253933 6.230443 3.186463 0.000000 10 H 3.937732 4.808666 2.700239 1.472371 0.000000 11 C 5.229803 5.488897 2.795462 5.607372 4.776852 12 C 5.183157 5.464052 2.806562 3.925619 3.158329 13 C 5.854968 6.822435 4.925292 1.858995 2.667849 14 C 6.982582 8.040830 5.855677 2.854472 3.934453 15 C 5.556095 6.345833 5.609085 2.826697 3.000373 16 C 7.721260 8.732639 7.149484 4.149393 5.053633 17 C 6.461996 7.202695 6.951998 4.132833 4.367254 18 C 7.490880 8.358357 7.624917 4.656591 5.228122 19 H 7.457955 8.590233 5.746223 2.980390 4.277130 20 H 4.867193 5.499957 5.292972 2.937889 2.598276 21 H 8.657224 9.716966 7.933325 4.999545 6.013404 22 H 6.569249 7.143049 7.612894 4.973447 4.963625 23 H 8.290089 9.113330 8.685356 5.739308 6.273265 24 H 5.770612 6.230213 2.771444 3.316429 2.960434 25 H 4.893696 5.024987 3.487781 3.967525 3.010805 26 C 6.455119 6.657393 3.509557 5.853724 5.237576 27 C 6.232779 6.308595 3.802016 5.387898 4.687040 28 H 2.144902 1.082633 6.359268 7.101656 5.707424 29 H 3.863644 3.383779 4.378630 6.047213 4.705888 30 H 2.157946 3.393785 2.563329 3.667149 2.635476 31 H 7.253522 7.326781 4.533259 6.939832 6.308387 32 H 6.945690 7.329130 3.334525 5.584269 5.237192 33 H 6.136854 5.972393 4.487892 6.081530 5.181292 34 H 5.055858 5.055059 3.625424 6.313970 5.295946 35 H 5.550636 5.948996 2.884387 5.982111 5.274988 36 H 3.388692 2.148248 6.119984 7.312262 5.842573 37 H 1.082553 2.145874 5.005951 5.518144 4.358870 38 H 7.201040 7.279261 4.549512 5.735585 5.239401 39 O 6.434085 7.237136 3.544822 1.657574 2.548515 40 O 5.856108 7.014236 3.081435 1.647802 2.706433 41 C 7.331191 8.240056 3.767658 2.524830 3.617114 42 C 6.766952 7.836990 3.086677 2.513548 3.520403 43 H 8.169505 9.109182 4.807650 3.062747 4.357954 44 H 7.814277 8.625454 3.928389 3.406153 4.247237 45 H 7.640477 8.774194 3.986307 3.412452 4.525081 46 H 6.418097 7.441229 2.316263 2.993370 3.586437 11 12 13 14 15 11 C 0.000000 12 C 2.702877 0.000000 13 C 7.334545 5.499911 0.000000 14 C 8.430243 6.707377 1.398092 0.000000 15 C 7.750959 5.788363 1.396421 2.399108 0.000000 16 C 9.696069 7.908553 2.423157 1.387336 2.772884 17 C 9.112776 7.144693 2.425199 2.776683 1.388788 18 C 10.000075 8.097539 2.798798 2.404252 2.401929 19 H 8.405525 6.849970 2.150268 1.084128 3.383975 20 H 7.146778 5.143470 2.152335 3.387077 1.085604 21 H 10.555541 8.835988 3.402786 2.145765 3.855778 22 H 9.584300 7.588114 3.404277 3.859463 2.147692 23 H 11.048655 9.135251 3.881748 3.385602 3.384221 24 H 3.376517 1.092878 4.950879 6.048218 5.433239 25 H 3.507636 1.089465 5.268523 6.573578 5.301900 26 C 1.532522 2.475236 7.624705 8.695477 8.098398 27 C 2.449460 1.537578 7.002862 8.174617 7.299508 28 H 6.529619 6.500317 7.499850 8.677824 6.887602 29 H 3.111458 3.181609 7.277130 8.613439 7.109910 30 H 4.302712 4.245881 4.671151 5.679493 4.891880 31 H 2.185835 3.444907 8.706210 9.778317 9.154952 32 H 2.160033 2.784179 7.412099 8.357682 8.058644 33 H 2.749599 2.166802 7.585159 8.836179 7.705008 34 H 1.092388 3.196947 7.938491 9.111570 8.191625 35 H 1.089175 3.619622 7.739327 8.728747 8.273604 36 H 5.347724 5.370566 8.094396 9.428216 7.574969 37 H 6.138709 6.075907 5.864578 6.854059 5.539761 38 H 3.424220 2.184064 7.300831 8.414704 7.633861 39 O 5.499755 3.486692 3.005430 3.790833 3.911469 40 O 5.805192 4.764907 2.833986 3.180722 4.070864 41 C 5.794529 4.259805 3.853709 4.238612 5.009003 42 C 5.512231 4.600863 3.950103 4.235274 5.203393 43 H 6.886993 5.255225 3.916492 3.981393 5.132191 44 H 5.487521 4.061302 4.855152 5.311034 5.920489 45 H 6.371931 5.649452 4.559480 4.525851 5.901421 46 H 4.585004 4.110401 4.665290 5.135737 5.796808 16 17 18 19 20 16 C 0.000000 17 C 2.406202 0.000000 18 C 1.389866 1.388200 0.000000 19 H 2.141115 3.860704 3.384272 0.000000 20 H 3.858303 2.139333 3.380905 4.286950 0.000000 21 H 1.082925 3.387175 2.146697 2.465405 4.941138 22 H 3.388019 1.082790 2.146192 4.943458 2.462044 23 H 2.146804 2.145449 1.082962 4.277328 4.274135 24 H 7.297100 6.795343 7.618612 6.094193 4.957229 25 H 7.658238 6.596696 7.667702 6.884267 4.522845 26 C 9.993769 9.478980 10.343862 8.623389 7.517665 27 C 9.395823 8.643854 9.603295 8.250841 6.628975 28 H 9.239908 7.583700 8.744660 9.294024 6.050841 29 H 9.620807 8.300501 9.481820 8.972914 6.190533 30 H 6.674692 6.022548 6.823430 5.902193 4.471237 31 H 11.076802 10.530506 11.416378 9.694432 8.542255 32 H 9.700810 9.445158 10.187677 8.161135 7.609373 33 H 9.993659 9.006983 10.069267 9.012509 6.917789 34 H 10.318836 9.516923 10.500119 9.183108 7.480040 35 H 10.019535 9.627822 10.423401 8.601345 7.760274 36 H 10.187379 8.499642 9.769650 9.979849 6.582700 37 H 7.465040 6.283033 7.209157 7.348774 4.992018 38 H 9.627991 8.951563 9.866870 8.457900 7.015040 39 O 5.073215 5.164441 5.646953 3.720960 3.942646 40 O 4.532574 5.201173 5.386790 2.774666 4.389285 41 C 5.570143 6.178644 6.413723 3.788385 5.208181 42 C 5.607258 6.374366 6.541903 3.647424 5.447357 43 H 5.208495 6.135233 6.166706 3.409738 5.514187 44 H 6.628606 7.127592 7.432422 4.867305 5.997731 45 H 5.823766 6.951982 6.917405 3.718474 6.284800 46 H 6.514552 7.051482 7.356716 4.635392 5.869314 21 22 23 24 25 21 H 0.000000 22 H 4.281948 0.000000 23 H 2.472015 2.472212 0.000000 24 H 8.167744 7.355006 8.673986 0.000000 25 H 8.646764 6.914354 8.661523 1.761504 0.000000 26 C 10.837332 9.978253 11.406609 2.955333 3.410100 27 C 10.302764 9.053500 10.637404 2.191029 2.211037 28 H 10.212022 7.395597 9.405120 7.264420 5.993440 29 H 10.635650 8.425030 10.411461 4.248205 2.937058 30 H 7.531293 6.478554 7.765343 4.525962 4.321301 31 H 11.919053 11.000424 12.475886 3.957212 4.278959 32 H 10.472845 10.046194 11.265044 2.855521 3.843357 33 H 10.949276 9.299648 11.071658 3.054836 2.414548 34 H 11.225054 9.882224 11.520373 4.079933 3.750927 35 H 10.816780 10.162178 11.475754 4.116785 4.480967 36 H 11.226275 8.359746 10.545588 6.348700 4.841544 37 H 8.342312 6.377511 7.932788 6.552532 5.795783 38 H 10.505196 9.378141 10.891985 2.424125 2.732309 39 O 5.832319 5.971074 6.704577 2.541660 3.684964 40 O 5.124024 6.149827 6.428745 4.100302 5.112880 41 C 6.127573 7.088175 7.451420 3.234857 4.738451 42 C 6.109046 7.324805 7.584004 3.776231 5.185398 43 H 5.625775 7.094472 7.143545 4.207104 5.639304 44 H 7.184784 7.987676 8.468657 3.005364 4.690361 45 H 6.142700 7.959860 7.906766 4.806086 6.266983 46 H 7.075041 7.936710 8.416368 3.424592 4.855974 26 27 28 29 30 26 C 0.000000 27 C 1.532593 0.000000 28 H 7.702540 7.325162 0.000000 29 H 3.838703 3.350213 4.274940 0.000000 30 H 5.447178 5.447407 4.290725 4.282985 0.000000 31 H 1.089770 2.188026 8.333529 4.309857 6.391186 32 H 1.093497 2.162423 8.399415 4.762612 5.629057 33 H 2.151792 1.093000 6.923652 2.737739 5.730264 34 H 2.171932 2.795101 6.032961 2.459957 4.587439 35 H 2.216852 3.428952 6.967201 3.987895 4.442138 36 H 6.273912 5.768549 2.472594 2.459970 4.946281 37 H 7.388860 7.207814 2.471932 4.946188 2.487884 38 H 2.188162 1.089863 8.280054 4.316370 6.349275 39 O 5.300964 4.728351 8.178606 6.275211 4.862797 40 O 6.139234 6.067294 7.904012 6.904854 3.887938 41 C 5.508330 5.266665 9.217197 7.178954 5.497394 42 C 5.573219 5.656701 8.806407 7.142308 4.724734 43 H 6.554553 6.254929 10.048544 8.184941 6.355249 44 H 4.951150 4.782138 9.645310 7.139616 6.009277 45 H 6.416710 6.621356 9.723314 8.177048 5.545165 46 H 4.712047 5.017615 8.453119 6.525086 4.347422 31 32 33 34 35 31 H 0.000000 32 H 1.762281 0.000000 33 H 2.463418 3.053430 0.000000 34 H 2.471886 3.062973 2.650653 0.000000 35 H 2.671783 2.476775 3.803741 1.771003 0.000000 36 H 6.702831 7.172610 5.093403 4.603584 6.021074 37 H 8.217971 7.796819 7.174460 6.033775 6.354414 38 H 2.598651 2.481459 1.758807 3.820990 4.310802 39 O 6.329664 4.884237 5.567486 6.304995 5.964835 40 O 7.199450 5.659935 6.885301 6.654401 5.885127 41 C 6.482370 4.831921 6.245848 6.745794 6.049480 42 C 6.569453 4.886494 6.612685 6.493385 5.529247 43 H 7.503542 5.848866 7.225868 7.834970 7.131873 44 H 5.835011 4.171581 5.824666 6.473067 5.751114 45 H 7.358971 5.632782 7.608237 7.385650 6.259811 46 H 5.679774 4.009663 5.975580 5.600926 4.505844 36 37 38 39 40 36 H 0.000000 37 H 4.283282 0.000000 38 H 6.677856 8.156413 0.000000 39 O 7.930321 6.879108 4.782312 0.000000 40 O 8.264730 5.993116 6.445875 2.484835 0.000000 41 C 8.989369 7.728939 5.246479 1.428841 2.373737 42 C 8.839909 7.050529 5.887428 2.384862 1.428341 43 H 9.919665 8.487587 6.137768 2.063423 2.856513 44 H 9.156074 8.322549 4.615265 2.062620 3.293947 45 H 9.859379 7.834998 6.803213 3.296550 2.058563 46 H 8.341755 6.796365 5.349293 2.860724 2.057220 41 42 43 44 45 41 C 0.000000 42 C 1.533793 0.000000 43 H 1.093980 2.180609 0.000000 44 H 1.090776 2.186004 1.775253 0.000000 45 H 2.181563 1.090484 2.392878 2.732678 0.000000 46 H 2.178148 1.090015 3.057405 2.404430 1.787436 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): 0.3066850 0.1482340 0.1130137 Leave Link 202 at Tue Mar 13 11:48:29 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 2254.3559440888 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033848378 Hartrees. Nuclear repulsion after empirical dispersion term = 2254.3525592510 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3753 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.21% GePol: Cavity surface area = 416.421 Ang**2 GePol: Cavity volume = 528.165 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090316854 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2254.3435275656 Hartrees. Leave Link 301 at Tue Mar 13 11:48:29 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= 50892 LenP2D= 107968. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.39D-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 11:48:33 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 11:48:33 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000058 0.000008 -0.000215 Rot= 1.000000 0.000013 -0.000027 -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= -1555.76564793297 Leave Link 401 at Tue Mar 13 11:48:42 2018, MaxMem= 3087007744 cpu: 113.1 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3250. Iteration 1 A*A^-1 deviation from orthogonality is 9.35D-15 for 2536 842. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 8.94D-11 for 3753 3747. E= -1556.37740940844 DIIS: error= 3.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37740940844 IErMin= 1 ErrMin= 3.75D-04 ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=9.64D-04 OVMax= 2.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 E= -1556.37759025686 Delta-E= -0.000180848420 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37759025686 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.115D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.111D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=1.49D-04 DE=-1.81D-04 OVMax= 7.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.00D-06 CP: 1.00D+00 1.15D+00 E= -1556.37760121963 Delta-E= -0.000010962763 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37760121963 IErMin= 3 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 3.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.487D-01 0.971D+00 Coeff: -0.195D-01 0.487D-01 0.971D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=9.79D-05 DE=-1.10D-05 OVMax= 1.93D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.17D+00 1.11D+00 E= -1556.37760164193 Delta-E= -0.000000422300 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37760164193 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.109D+00 0.538D+00 0.568D+00 Coeff: 0.302D-02-0.109D+00 0.538D+00 0.568D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=5.37D-05 DE=-4.22D-07 OVMax= 8.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.83D-07 CP: 1.00D+00 1.17D+00 1.21D+00 6.75D-01 E= -1556.37760186388 Delta-E= -0.000000221954 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37760186388 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-09 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-02-0.462D-01 0.107D+00 0.203D+00 0.734D+00 Coeff: 0.293D-02-0.462D-01 0.107D+00 0.203D+00 0.734D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.89D-05 DE=-2.22D-07 OVMax= 1.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.18D+00 1.23D+00 7.26D-01 7.36D-01 E= -1556.37760187272 Delta-E= -0.000000008838 Rises=F Damp=F DIIS: error= 6.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37760187272 IErMin= 6 ErrMin= 6.44D-07 ErrMax= 6.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 8.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-03-0.982D-02-0.387D-02 0.338D-01 0.310D+00 0.669D+00 Coeff: 0.991D-03-0.982D-02-0.387D-02 0.338D-01 0.310D+00 0.669D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=9.06D-06 DE=-8.84D-09 OVMax= 7.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.18D+00 1.23D+00 7.31D-01 8.48D-01 CP: 8.05D-01 E= -1556.37760187384 Delta-E= -0.000000001122 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37760187384 IErMin= 7 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-05 0.292D-02-0.196D-01-0.165D-01 0.345D-01 0.320D+00 Coeff-Com: 0.679D+00 Coeff: 0.754D-05 0.292D-02-0.196D-01-0.165D-01 0.345D-01 0.320D+00 Coeff: 0.679D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=2.07D-06 DE=-1.12D-09 OVMax= 2.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.18D+00 1.23D+00 7.35D-01 8.53D-01 CP: 8.94D-01 8.00D-01 E= -1556.37760187402 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37760187402 IErMin= 8 ErrMin= 6.45D-08 ErrMax= 6.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-04 0.235D-02-0.927D-02-0.109D-01-0.980D-02 0.948D-01 Coeff-Com: 0.321D+00 0.612D+00 Coeff: -0.844D-04 0.235D-02-0.927D-02-0.109D-01-0.980D-02 0.948D-01 Coeff: 0.321D+00 0.612D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=4.23D-07 DE=-1.80D-10 OVMax= 6.17D-07 Error on total polarization charges = 0.01630 SCF Done: E(RM062X) = -1556.37760187 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0036 KE= 1.550742539079D+03 PE=-8.167506220678D+03 EE= 2.806042552159D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.67 (included in total energy above) Leave Link 502 at Tue Mar 13 12:06:51 2018, MaxMem= 3087007744 cpu: 12994.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 12:06:52 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 0.42223570D+02 Leave Link 801 at Tue Mar 13 12:06:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 12:06:52 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 12:06:52 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 12:06:52 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 12:06:53 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= 50892 LenP2D= 107968. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 290 Leave Link 701 at Tue Mar 13 12:07:18 2018, MaxMem= 3087007744 cpu: 302.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 12:07:18 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 12:12:32 2018, MaxMem= 3087007744 cpu: 3768.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.49060748D+00 6.26385162D-01-8.91294671D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000312305 -0.000137305 0.000139131 2 6 0.000070322 -0.000027753 0.000032344 3 6 -0.000107822 -0.000070858 -0.000136830 4 6 0.000197892 -0.000094346 0.000201048 5 6 -0.000157557 -0.000030770 -0.000146883 6 6 0.000152899 -0.000054262 0.000194071 7 6 -0.000031058 -0.000102790 0.000026558 8 8 0.000311566 -0.000069580 0.000206153 9 14 -0.000199059 0.000237500 0.000252873 10 1 -0.000009575 0.000004723 0.000016096 11 6 0.000180854 0.000033436 -0.000115383 12 6 -0.000025822 -0.000076287 0.000048928 13 6 -0.000109008 0.000053461 0.000030059 14 6 -0.000059683 -0.000031108 -0.000176303 15 6 -0.000091944 0.000104508 0.000057751 16 6 -0.000063430 -0.000160189 -0.000301110 17 6 -0.000099141 -0.000021030 -0.000061916 18 6 -0.000052591 -0.000102145 -0.000280439 19 1 -0.000001767 -0.000004104 -0.000017492 20 1 -0.000031538 0.000004932 0.000022438 21 1 0.000023325 -0.000008576 -0.000046181 22 1 -0.000009975 0.000000103 -0.000002531 23 1 0.000013670 -0.000020076 -0.000030843 24 1 0.000012519 -0.000003462 0.000011142 25 1 -0.000010522 -0.000022812 0.000020920 26 6 0.000156964 0.000063191 -0.000171025 27 6 -0.000025328 0.000036735 -0.000095748 28 1 -0.000006725 -0.000007748 0.000002265 29 1 -0.000037197 -0.000000731 -0.000008067 30 1 0.000047147 0.000007238 0.000012364 31 1 -0.000002194 0.000015209 -0.000023085 32 1 0.000025573 0.000010214 -0.000015784 33 1 -0.000017093 -0.000000545 -0.000008385 34 1 0.000003363 0.000001650 -0.000012209 35 1 0.000024858 0.000006145 -0.000021898 36 1 -0.000048356 -0.000020877 -0.000007249 37 1 0.000041517 -0.000012122 0.000013609 38 1 -0.000004833 0.000003174 -0.000008307 39 8 -0.000096771 0.000163654 0.000117169 40 8 -0.000119634 0.000099329 0.000122326 41 6 -0.000074528 0.000109833 0.000067937 42 6 -0.000061830 0.000091290 0.000071060 43 1 -0.000006925 0.000009902 0.000005293 44 1 -0.000006153 0.000008612 0.000004281 45 1 -0.000002745 0.000006323 0.000006108 46 1 -0.000003969 0.000008315 0.000005744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312305 RMS 0.000095894 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 12:12:32 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 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 2.295773 -0.172221 0.607406 2 6 2.097003 1.625140 0.648896 3 6 2.961227 2.476266 -0.038340 4 6 1.034210 2.157515 1.372054 5 6 2.764895 3.848020 0.001581 6 6 0.835953 3.531887 1.407230 7 6 1.700810 4.375559 0.724311 8 8 1.287299 -0.868501 1.452653 9 14 -1.444738 -0.924878 -0.186353 10 1 -0.518955 0.219017 -0.234370 11 6 4.028872 -0.588396 0.983690 12 6 2.358444 -0.719367 -1.137173 13 6 -3.103858 -0.256246 -0.692431 14 6 -4.296076 -0.879716 -0.312215 15 6 -3.181559 0.934299 -1.418072 16 6 -5.525441 -0.331524 -0.648144 17 6 -4.408886 1.484469 -1.764067 18 6 -5.581683 0.851550 -1.375401 19 1 -4.258945 -1.794206 0.268875 20 1 -2.270598 1.449071 -1.707378 21 1 -6.440859 -0.820734 -0.339258 22 1 -4.451756 2.409219 -2.325702 23 1 -6.540864 1.282696 -1.634032 24 1 1.647817 -1.546436 -1.210303 25 1 2.031575 0.058636 -1.826232 26 6 4.358167 -1.680467 -0.039818 27 6 3.802580 -1.187778 -1.380498 28 1 1.547205 5.446848 0.753282 29 1 3.790020 2.072784 -0.610752 30 1 0.370714 1.483152 1.900152 31 1 5.428473 -1.879307 -0.089873 32 1 3.861121 -2.611601 0.245963 33 1 4.409603 -0.348224 -1.728810 34 1 4.668060 0.284421 0.832230 35 1 4.114615 -0.904490 2.022456 36 1 3.439178 4.506302 -0.531059 37 1 0.006769 3.943321 1.968565 38 1 3.844479 -1.960056 -2.148374 39 8 -0.815075 -2.162861 -1.091050 40 8 -1.650798 -1.766529 1.215222 41 6 -0.872918 -3.379086 -0.343362 42 6 -0.927352 -2.995854 1.140785 43 1 -1.766558 -3.936954 -0.638294 44 1 0.006881 -3.982005 -0.571911 45 1 -1.452856 -3.750712 1.726610 46 1 0.073739 -2.839352 1.542600 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 12.01716 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. Point Number 46 in FORWARD 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 12:12:33 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.300292 -0.174168 0.609230 2 6 0 2.099490 1.622953 0.650152 3 6 0 2.957606 2.474533 -0.044109 4 6 0 1.041046 2.154560 1.380200 5 6 0 2.759477 3.846034 -0.004452 6 6 0 0.841097 3.528682 1.415340 7 6 0 1.699788 4.372829 0.725273 8 8 0 1.295556 -0.870791 1.458635 9 14 0 -1.447920 -0.920956 -0.182162 10 1 0 -0.521314 0.222554 -0.225959 11 6 0 4.035675 -0.587227 0.979069 12 6 0 2.357295 -0.722235 -1.135207 13 6 0 -3.106486 -0.253632 -0.691644 14 6 0 -4.298555 -0.881769 -0.318574 15 6 0 -3.184481 0.937936 -1.415555 16 6 0 -5.528032 -0.337286 -0.660045 17 6 0 -4.411915 1.484530 -1.766891 18 6 0 -5.584549 0.846804 -1.385647 19 1 0 -4.261325 -1.797244 0.260989 20 1 0 -2.273799 1.456126 -1.699578 21 1 0 -6.443355 -0.830291 -0.356949 22 1 0 -4.455029 2.410086 -2.327178 23 1 0 -6.543850 1.274934 -1.648799 24 1 0 1.648782 -1.551385 -1.204845 25 1 0 2.025009 0.054308 -1.823320 26 6 0 4.363917 -1.678021 -0.046131 27 6 0 3.801713 -1.186504 -1.384477 28 1 0 1.544762 5.443917 0.754061 29 1 0 3.782942 2.071592 -0.621880 30 1 0 0.382094 1.479725 1.913354 31 1 0 5.434557 -1.873917 -0.100429 32 1 0 3.870508 -2.610599 0.241236 33 1 0 4.405041 -0.345219 -1.735037 34 1 0 4.672296 0.287159 0.825769 35 1 0 4.125963 -0.903608 2.017370 36 1 0 3.428907 4.504675 -0.542737 37 1 0 0.015313 3.939539 1.982097 38 1 0 3.842687 -1.958495 -2.152696 39 8 0 -0.817675 -2.158137 -1.087540 40 8 0 -1.654191 -1.763534 1.218836 41 6 0 -0.875623 -3.374828 -0.340591 42 6 0 -0.929740 -2.992383 1.143698 43 1 0 -1.769450 -3.932329 -0.635677 44 1 0 0.003992 -3.977824 -0.569638 45 1 0 -1.454456 -3.747836 1.729444 46 1 0 0.071454 -2.835205 1.545110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808768 0.000000 3 C 2.806159 1.394112 0.000000 4 C 2.757366 1.391359 2.409199 0.000000 5 C 4.092613 2.409600 1.386305 2.780530 0.000000 6 C 4.060809 2.408500 2.778639 1.389038 2.407635 7 C 4.587947 2.779788 2.403661 2.404909 1.390307 8 O 1.488713 2.742028 4.026393 3.037050 5.150934 9 Si 3.902959 4.443911 5.563908 4.253790 6.360658 10 H 2.969241 3.097952 4.148177 2.958608 4.893083 11 C 1.821799 2.956669 3.403454 4.079963 4.716969 12 C 1.829395 2.958695 3.430771 4.041748 4.723286 13 C 5.561640 5.694224 6.680974 5.224361 7.189508 14 C 6.701216 6.938807 7.999498 6.373104 8.500977 15 C 5.951409 5.714608 6.478212 5.210710 6.766010 16 C 7.932233 7.983624 8.960567 7.316056 9.306598 17 C 7.311016 6.946918 7.632689 6.331501 7.753178 18 C 8.197112 7.986949 8.798730 7.297852 8.973620 19 H 6.768342 7.232507 8.393696 6.707050 9.011587 20 H 5.376873 4.967366 5.580801 4.578323 5.824001 21 H 8.821302 8.944991 9.969845 8.242771 10.328814 22 H 7.806101 7.241947 7.756528 6.634514 7.714020 23 H 9.242156 8.950622 9.710394 8.214574 9.791135 24 H 2.368978 3.704129 4.389572 4.559147 5.639744 25 H 2.458715 2.929891 3.145285 3.954969 4.269064 26 C 2.636213 4.063111 4.384224 5.269209 5.752490 27 C 2.693316 3.863978 3.989021 5.140761 5.321386 28 H 5.670510 3.862420 3.383851 3.386097 2.145718 29 H 2.959277 2.157163 1.085062 3.396057 2.139472 30 H 2.848787 2.136737 3.384460 1.083454 3.863851 31 H 3.635434 4.890209 5.004745 6.141972 6.315307 32 H 2.921848 4.607242 5.174300 5.657723 6.556131 33 H 3.155125 3.857252 3.592396 5.222074 4.823837 34 H 2.426131 2.904223 2.912293 4.120746 4.124770 35 H 2.418267 3.515592 4.126329 4.390341 5.339864 36 H 4.948977 3.390376 2.142949 3.862979 1.082449 37 H 4.901885 3.388870 3.861197 2.144892 3.389035 38 H 3.631947 4.870468 4.988110 6.103094 6.283378 39 O 4.066557 5.081936 6.066559 5.305086 7.072423 40 O 4.305304 5.087418 6.389438 4.758340 7.241833 41 C 4.607908 5.900058 6.999755 6.099907 8.091216 42 C 4.319850 5.542667 6.812454 5.516426 7.854459 43 H 5.677708 6.890807 7.983915 7.000919 9.022891 44 H 4.596795 6.103090 7.115682 6.517935 8.314138 45 H 5.303217 6.529991 7.831325 6.417770 8.856098 46 H 3.595095 4.978861 6.248905 5.085770 7.366516 6 7 8 9 10 6 C 0.000000 7 C 1.387850 0.000000 8 O 4.423095 5.310063 0.000000 9 Si 5.252703 6.225405 3.197092 0.000000 10 H 3.934528 4.802387 2.708187 1.472458 0.000000 11 C 5.228420 5.488437 2.796184 5.615127 4.782676 12 C 5.184057 5.463825 2.806666 3.927779 3.163187 13 C 5.859069 6.819976 4.937870 1.858960 2.669594 14 C 6.991034 8.042421 5.869639 2.854165 3.936451 15 C 5.561583 6.343321 5.621671 2.827080 3.003226 16 C 7.734257 8.737601 7.164830 4.149260 5.056587 17 C 6.472966 7.204587 6.966117 4.133158 4.370793 18 C 7.505126 8.363636 7.640414 4.656721 5.231722 19 H 7.465435 8.591870 5.759479 2.979850 4.278362 20 H 4.868345 5.493311 5.303692 2.938562 2.600857 21 H 8.672075 9.723911 7.949134 4.999314 6.016328 22 H 6.580778 7.145040 7.626648 4.973895 4.967346 23 H 8.306971 9.120896 8.701527 5.739465 6.277174 24 H 5.772764 6.230912 2.771660 3.321578 2.968904 25 H 4.895084 5.025010 3.486995 3.963052 3.010587 26 C 6.454140 6.656233 3.511521 5.862517 5.244998 27 C 6.231950 6.306767 3.803128 5.392099 4.692139 28 H 2.144891 1.082632 6.358779 7.095370 5.700153 29 H 3.863656 3.383792 4.378727 6.042402 4.701310 30 H 2.157991 3.393804 2.562442 3.674699 2.640698 31 H 7.251587 7.324761 4.535225 6.948619 6.315326 32 H 6.945979 7.329024 3.337570 5.596413 5.247202 33 H 6.134630 5.969212 4.488280 6.082767 5.183499 34 H 5.053034 5.053573 3.625429 6.319218 5.299423 35 H 5.549593 5.949507 2.885215 5.992196 5.281851 36 H 3.388715 2.148275 6.119829 7.304172 5.834480 37 H 1.082560 2.145881 5.005228 5.518105 4.356542 38 H 7.200662 7.277388 4.551119 5.740211 5.245360 39 O 6.430852 7.230314 3.550495 1.657569 2.549087 40 O 5.854283 7.010545 3.091197 1.647811 2.704697 41 C 7.327269 8.233772 3.771132 2.524700 3.616604 42 C 6.762688 7.831721 3.090677 2.513409 3.518322 43 H 8.166292 9.102937 4.811800 3.062258 4.357610 44 H 7.809515 8.618929 3.928827 3.406263 4.247027 45 H 7.636487 8.769425 3.989147 3.412555 4.523090 46 H 6.411572 7.435009 2.316210 2.992710 3.583008 11 12 13 14 15 11 C 0.000000 12 C 2.702841 0.000000 13 C 7.342549 5.501749 0.000000 14 C 8.439787 6.707658 1.398129 0.000000 15 C 7.758286 5.791895 1.396411 2.399135 0.000000 16 C 9.706372 7.909005 2.423196 1.387328 2.772943 17 C 9.121088 7.147800 2.425182 2.776660 1.388811 18 C 10.009847 8.099228 2.798821 2.404245 2.401984 19 H 8.415461 6.849171 2.150325 1.084146 3.384021 20 H 7.152615 5.148864 2.152341 3.387117 1.085602 21 H 10.566650 8.835656 3.402830 2.145761 3.855844 22 H 9.592038 7.592100 3.404252 3.859440 2.147690 23 H 11.058919 9.136895 3.881769 3.385590 3.384277 24 H 3.375846 1.092854 4.955816 6.050179 5.440730 25 H 3.508237 1.089464 5.263816 6.567188 5.299609 26 C 1.532518 2.475105 7.632332 8.703255 8.105360 27 C 2.449534 1.537538 7.005247 8.175778 7.302131 28 H 6.529163 6.500075 7.495749 8.678088 6.883084 29 H 3.113877 3.178276 7.271572 8.609583 7.103526 30 H 4.300446 4.247796 4.686228 5.697949 4.908730 31 H 2.185808 3.444804 8.713453 9.785980 9.160998 32 H 2.160026 2.783941 7.423208 8.368741 8.069073 33 H 2.749795 2.166841 7.584201 8.834412 7.703856 34 H 1.092400 3.197425 7.943830 9.118775 8.196095 35 H 1.089183 3.619368 7.750455 8.742403 8.283650 36 H 5.348974 5.368422 8.085483 9.422191 7.564413 37 H 6.136855 6.077384 5.871729 6.866407 5.549085 38 H 3.424262 2.184036 7.302893 8.414461 7.636346 39 O 5.503966 3.484900 3.003753 3.786416 3.910886 40 O 5.815132 4.766324 2.835295 3.183363 4.071823 41 C 5.799402 4.256692 3.852512 4.234653 5.008622 42 C 5.519713 4.599085 3.950628 4.235781 5.203944 43 H 6.891777 5.252072 3.914538 3.975279 5.131277 44 H 5.490820 4.056694 4.853820 5.306647 5.920020 45 H 6.379188 5.647117 4.560738 4.527429 5.902581 46 H 4.592260 4.107774 4.665500 5.136750 5.796830 16 17 18 19 20 16 C 0.000000 17 C 2.406208 0.000000 18 C 1.389878 1.388204 0.000000 19 H 2.141105 3.860701 3.384276 0.000000 20 H 3.858366 2.139364 3.380960 4.287015 0.000000 21 H 1.082930 3.387194 2.146722 2.465381 4.941210 22 H 3.388026 1.082790 2.146193 4.943455 2.462049 23 H 2.146805 2.145466 1.082960 4.277323 4.274195 24 H 7.299144 6.801817 7.622668 6.094134 4.967547 25 H 7.652123 6.594142 7.663223 6.876815 4.523290 26 C 10.001256 9.485672 10.350895 8.631531 7.524363 27 C 9.396282 8.645481 9.603971 8.251857 6.632845 28 H 9.243724 7.583796 8.748650 9.294524 6.041874 29 H 9.617608 8.295263 9.478045 8.969815 6.182584 30 H 6.697276 6.043737 6.847250 5.918629 4.484151 31 H 11.083896 10.536094 11.422557 9.702918 8.547819 32 H 9.711479 9.455220 10.197965 8.172432 7.619549 33 H 9.991077 9.004872 10.066524 9.011015 6.917587 34 H 10.326871 9.522524 10.507446 9.190935 7.482786 35 H 10.034385 9.639461 10.437361 8.615686 7.767947 36 H 10.182588 8.491073 9.763857 9.974960 6.569079 37 H 7.483369 6.299391 7.229465 7.359519 4.996209 38 H 9.626355 8.952191 9.865640 8.457357 7.019712 39 O 5.068108 5.162277 5.642839 3.715844 3.944336 40 O 4.535529 5.202839 5.389333 2.777724 4.389450 41 C 5.565395 6.176815 6.410016 3.783338 5.209592 42 C 5.607791 6.374937 6.542491 3.647874 5.447931 43 H 5.201142 6.132262 6.160970 3.401771 5.515587 44 H 6.623065 7.125375 7.427968 4.861872 5.999409 45 H 5.825421 6.953314 6.918972 3.720172 6.285756 46 H 6.515869 7.051954 7.357778 4.636734 5.868878 21 22 23 24 25 21 H 0.000000 22 H 4.281972 0.000000 23 H 2.472033 2.472234 0.000000 24 H 8.168328 7.362702 8.677810 0.000000 25 H 8.639789 6.913353 8.657120 1.761337 0.000000 26 C 10.844924 9.984468 11.413495 2.954761 3.410257 27 C 10.302627 9.055270 10.637632 2.191009 2.211080 28 H 10.218124 7.395652 9.411685 7.265148 5.993448 29 H 10.633356 8.419429 10.408259 4.245050 2.933125 30 H 7.554946 6.499649 7.790993 4.529380 4.323623 31 H 11.926430 11.005226 12.481784 3.956748 4.279185 32 H 10.483468 10.055774 11.275126 2.854672 3.843174 33 H 10.946329 9.297482 11.068448 3.054980 2.414947 34 H 11.234109 9.887160 11.528274 4.079861 3.752335 35 H 10.832970 10.172958 11.490507 4.115666 4.481352 36 H 11.223099 8.350328 10.540896 6.346896 4.839069 37 H 8.362823 6.394766 7.956516 6.555536 5.797853 38 H 10.502391 9.379074 10.889864 2.424331 2.731999 39 O 5.826252 5.969565 6.700005 2.542699 3.676566 40 O 5.127391 6.151261 6.431515 4.102300 5.108403 41 C 6.121648 7.086882 7.447180 3.231795 4.729812 42 C 6.109544 7.325388 7.584607 3.773712 5.178423 43 H 5.616558 7.092231 7.137010 4.204421 5.630426 44 H 7.177777 7.986063 8.463468 2.999405 4.681273 45 H 6.144446 7.961131 7.908393 4.802555 6.259801 46 H 7.076740 7.937048 8.417633 3.420293 4.848916 26 27 28 29 30 26 C 0.000000 27 C 1.532590 0.000000 28 H 7.701295 7.323227 0.000000 29 H 3.837788 3.346206 4.274955 0.000000 30 H 5.446637 5.447775 4.290755 4.282930 0.000000 31 H 1.089767 2.188034 8.331348 4.308919 6.389806 32 H 1.093496 2.162342 8.399245 4.761885 5.629899 33 H 2.151849 1.093004 6.920325 2.732600 5.729335 34 H 2.171921 2.795493 6.031481 2.463907 4.583763 35 H 2.216839 3.428955 6.967756 3.991882 4.439330 36 H 6.272686 5.765156 2.472623 2.459979 4.946289 37 H 7.387899 7.207424 2.471931 4.946206 2.487959 38 H 2.188141 1.089867 8.278007 4.311446 6.350577 39 O 5.306971 4.729798 8.170914 6.266828 4.866093 40 O 6.150209 6.072651 7.899157 6.903539 3.891985 41 C 5.515310 5.268390 9.210146 7.172506 5.498073 42 C 5.582656 5.660346 8.800349 7.139362 4.723668 43 H 6.561071 6.256046 10.041383 8.177794 6.357439 44 H 4.957025 4.783107 9.638224 7.132926 6.007750 45 H 6.425750 6.624518 9.717767 8.174644 5.543837 46 H 4.721902 5.021506 8.446316 6.522856 4.341742 31 32 33 34 35 31 H 0.000000 32 H 1.762294 0.000000 33 H 2.463486 3.053412 0.000000 34 H 2.471667 3.062930 2.651236 0.000000 35 H 2.671889 2.476636 3.803977 1.770966 0.000000 36 H 6.701097 7.171941 5.088800 4.605026 6.024082 37 H 8.215923 7.797271 7.172583 6.030295 6.352540 38 H 2.598653 2.481315 1.758789 3.821317 4.310740 39 O 6.336053 4.893816 5.566210 6.307139 5.971086 40 O 7.211310 5.674110 6.888489 6.662152 5.898076 41 C 6.490668 4.842348 6.245672 6.749070 6.056630 42 C 6.580509 4.899243 6.614718 6.499176 5.539532 43 H 7.511408 5.858761 7.224977 7.838111 7.139167 44 H 5.842740 4.180523 5.824363 6.475361 5.756219 45 H 7.370108 5.644760 7.610134 7.391542 6.270056 46 H 5.691638 4.022853 5.978241 5.606635 4.515876 36 37 38 39 40 36 H 0.000000 37 H 4.283316 0.000000 38 H 6.673510 8.156722 0.000000 39 O 7.919807 6.877369 4.784704 0.000000 40 O 8.260234 5.991231 6.451427 2.484923 0.000000 41 C 8.980891 7.725840 5.249017 1.428855 2.373657 42 C 8.834464 7.046104 5.891622 2.384733 1.428476 43 H 9.910328 8.485542 6.139499 2.063447 2.855902 44 H 9.147872 8.318420 4.617288 2.062673 3.294130 45 H 9.854642 7.830695 6.806797 3.296670 2.058657 46 H 8.336992 6.789055 5.353932 2.860038 2.057373 41 42 43 44 45 41 C 0.000000 42 C 1.533723 0.000000 43 H 1.093988 2.180547 0.000000 44 H 1.090775 2.185971 1.775254 0.000000 45 H 2.181566 1.090474 2.393127 2.732351 0.000000 46 H 2.178076 1.090058 3.057522 2.404639 1.787533 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): 0.3068883 0.1479757 0.1129556 Leave Link 202 at Tue Mar 13 12:12:34 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 2253.8813195338 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033823130 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.8779372208 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3747 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 5.66% GePol: Cavity surface area = 416.529 Ang**2 GePol: Cavity volume = 528.374 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090387439 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.8688984769 Hartrees. Leave Link 301 at Tue Mar 13 12:12:34 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= 50884 LenP2D= 107947. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.40D-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 12:12:37 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 12:12:38 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000058 0.000007 -0.000209 Rot= 1.000000 0.000013 -0.000023 -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= -1555.76576312611 Leave Link 401 at Tue Mar 13 12:12:47 2018, MaxMem= 3087007744 cpu: 113.1 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3375. Iteration 1 A*A^-1 deviation from orthogonality is 8.82D-15 for 2211 606. Iteration 1 A^-1*A deviation from unit magnitude is 1.19D-14 for 2981. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-09 for 3747 3741. Iteration 2 A*A^-1 deviation from unit magnitude is 1.35D-14 for 2981. Iteration 2 A*A^-1 deviation from orthogonality is 1.27D-14 for 2075 669. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 2425. Iteration 2 A^-1*A deviation from orthogonality is 9.55D-16 for 1808 1763. E= -1556.37748607288 DIIS: error= 3.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37748607288 IErMin= 1 ErrMin= 3.84D-04 ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=9.56D-04 OVMax= 2.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 E= -1556.37767132505 Delta-E= -0.000185252167 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37767132505 IErMin= 2 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.111D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=1.51D-04 DE=-1.85D-04 OVMax= 7.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.15D+00 E= -1556.37768266847 Delta-E= -0.000011343416 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37768266847 IErMin= 3 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 3.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.300D-01 0.988D+00 Coeff: -0.178D-01 0.300D-01 0.988D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=9.25D-05 DE=-1.13D-05 OVMax= 1.99D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.17D+00 1.13D+00 E= -1556.37768310780 Delta-E= -0.000000439329 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37768310780 IErMin= 4 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.111D+00 0.544D+00 0.564D+00 Coeff: 0.317D-02-0.111D+00 0.544D+00 0.564D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.88D-07 MaxDP=4.88D-05 DE=-4.39D-07 OVMax= 7.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 1.18D+00 1.22D+00 6.62D-01 E= -1556.37768332187 Delta-E= -0.000000214073 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37768332187 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.448D-01 0.101D+00 0.198D+00 0.743D+00 Coeff: 0.288D-02-0.448D-01 0.101D+00 0.198D+00 0.743D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.72D-05 DE=-2.14D-07 OVMax= 1.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.18D+00 1.24D+00 7.17D-01 7.55D-01 E= -1556.37768333061 Delta-E= -0.000000008743 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37768333061 IErMin= 6 ErrMin= 6.25D-07 ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.952D-03-0.925D-02-0.494D-02 0.337D-01 0.310D+00 0.670D+00 Coeff: 0.952D-03-0.925D-02-0.494D-02 0.337D-01 0.310D+00 0.670D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=8.69D-06 DE=-8.74D-09 OVMax= 6.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 1.00D+00 1.18D+00 1.25D+00 7.22D-01 8.64D-01 CP: 7.99D-01 E= -1556.37768333145 Delta-E= -0.000000000843 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37768333145 IErMin= 7 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.312D-02-0.198D-01-0.164D-01 0.318D-01 0.324D+00 Coeff-Com: 0.677D+00 Coeff: -0.113D-04 0.312D-02-0.198D-01-0.164D-01 0.318D-01 0.324D+00 Coeff: 0.677D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=2.23D-06 DE=-8.43D-10 OVMax= 2.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.18D+00 1.25D+00 7.25D-01 8.68D-01 CP: 8.96D-01 7.97D-01 E= -1556.37768333172 Delta-E= -0.000000000263 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37768333172 IErMin= 8 ErrMin= 6.20D-08 ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-04 0.235D-02-0.934D-02-0.107D-01-0.946D-02 0.101D+00 Coeff-Com: 0.324D+00 0.602D+00 Coeff: -0.853D-04 0.235D-02-0.934D-02-0.107D-01-0.946D-02 0.101D+00 Coeff: 0.324D+00 0.602D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.20D-09 MaxDP=4.46D-07 DE=-2.63D-10 OVMax= 5.90D-07 Error on total polarization charges = 0.01630 SCF Done: E(RM062X) = -1556.37768333 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0036 KE= 1.550741449315D+03 PE=-8.166551655650D+03 EE= 2.805563624527D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.67 (included in total energy above) Leave Link 502 at Tue Mar 13 12:31:05 2018, MaxMem= 3087007744 cpu: 13100.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 12:31:05 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 0.41583613D+02 Leave Link 801 at Tue Mar 13 12:31:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 12:31:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 12:31:06 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 12:31:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 12:31:06 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= 50884 LenP2D= 107947. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 288 Leave Link 701 at Tue Mar 13 12:31:32 2018, MaxMem= 3087007744 cpu: 303.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 12:31:32 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 12:36:45 2018, MaxMem= 3087007744 cpu: 3756.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.48198471D+00 6.25572835D-01-9.01486638D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000278074 -0.000130311 0.000113878 2 6 0.000058197 -0.000024418 0.000028840 3 6 -0.000110269 -0.000070694 -0.000132261 4 6 0.000189721 -0.000091028 0.000188873 5 6 -0.000157018 -0.000027238 -0.000135870 6 6 0.000147646 -0.000048036 0.000188508 7 6 -0.000025647 -0.000099854 0.000029405 8 8 0.000280890 -0.000070440 0.000178999 9 14 -0.000178382 0.000230002 0.000248553 10 1 -0.000008682 0.000005263 0.000015620 11 6 0.000161317 0.000028645 -0.000109503 12 6 -0.000023977 -0.000068280 0.000038153 13 6 -0.000103000 0.000047479 0.000029976 14 6 -0.000045784 -0.000031548 -0.000174568 15 6 -0.000083108 0.000101572 0.000059419 16 6 -0.000052011 -0.000158833 -0.000292780 17 6 -0.000093431 -0.000022053 -0.000052975 18 6 -0.000037555 -0.000097074 -0.000270164 19 1 -0.000000085 -0.000003814 -0.000017692 20 1 -0.000033470 0.000003083 0.000023176 21 1 0.000027381 -0.000006620 -0.000046055 22 1 -0.000009773 -0.000000269 -0.000001336 23 1 0.000015461 -0.000019240 -0.000029561 24 1 0.000010756 -0.000003583 0.000009675 25 1 -0.000009493 -0.000020451 0.000018512 26 6 0.000139617 0.000058034 -0.000160863 27 6 -0.000024439 0.000035806 -0.000092385 28 1 -0.000005764 -0.000006848 0.000002710 29 1 -0.000039182 -0.000000442 -0.000006245 30 1 0.000045665 0.000007293 0.000010744 31 1 -0.000001415 0.000013607 -0.000021232 32 1 0.000022560 0.000008567 -0.000014707 33 1 -0.000015057 0.000000351 -0.000007618 34 1 0.000002590 0.000001259 -0.000011346 35 1 0.000022389 0.000005436 -0.000020421 36 1 -0.000048318 -0.000020653 -0.000005240 37 1 0.000043046 -0.000012258 0.000011288 38 1 -0.000004616 0.000003328 -0.000008272 39 8 -0.000078351 0.000157711 0.000121771 40 8 -0.000112679 0.000100165 0.000121192 41 6 -0.000063548 0.000106572 0.000072697 42 6 -0.000061669 0.000088565 0.000075554 43 1 -0.000005842 0.000009384 0.000005104 44 1 -0.000004622 0.000008262 0.000005215 45 1 -0.000003710 0.000005768 0.000006423 46 1 -0.000004413 0.000007829 0.000006808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292780 RMS 0.000090400 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 12:36:45 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 2.300292 -0.174168 0.609230 2 6 2.099490 1.622953 0.650152 3 6 2.957606 2.474533 -0.044109 4 6 1.041046 2.154560 1.380200 5 6 2.759477 3.846034 -0.004452 6 6 0.841097 3.528682 1.415340 7 6 1.699788 4.372829 0.725273 8 8 1.295556 -0.870791 1.458635 9 14 -1.447920 -0.920956 -0.182162 10 1 -0.521314 0.222554 -0.225959 11 6 4.035675 -0.587227 0.979069 12 6 2.357295 -0.722235 -1.135207 13 6 -3.106486 -0.253632 -0.691644 14 6 -4.298555 -0.881769 -0.318574 15 6 -3.184481 0.937936 -1.415555 16 6 -5.528032 -0.337286 -0.660045 17 6 -4.411915 1.484530 -1.766891 18 6 -5.584549 0.846804 -1.385647 19 1 -4.261325 -1.797244 0.260989 20 1 -2.273799 1.456126 -1.699578 21 1 -6.443355 -0.830291 -0.356949 22 1 -4.455029 2.410086 -2.327178 23 1 -6.543850 1.274934 -1.648799 24 1 1.648782 -1.551385 -1.204845 25 1 2.025009 0.054308 -1.823320 26 6 4.363917 -1.678021 -0.046131 27 6 3.801713 -1.186504 -1.384477 28 1 1.544762 5.443917 0.754061 29 1 3.782942 2.071592 -0.621880 30 1 0.382094 1.479725 1.913354 31 1 5.434557 -1.873917 -0.100429 32 1 3.870508 -2.610599 0.241236 33 1 4.405041 -0.345219 -1.735037 34 1 4.672296 0.287159 0.825769 35 1 4.125963 -0.903608 2.017370 36 1 3.428907 4.504675 -0.542737 37 1 0.015313 3.939539 1.982097 38 1 3.842687 -1.958495 -2.152696 39 8 -0.817675 -2.158137 -1.087540 40 8 -1.654191 -1.763534 1.218836 41 6 -0.875623 -3.374828 -0.340591 42 6 -0.929740 -2.992383 1.143698 43 1 -1.769450 -3.932329 -0.635677 44 1 0.003992 -3.977824 -0.569638 45 1 -1.454456 -3.747836 1.729444 46 1 0.071454 -2.835205 1.545110 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 12.28623 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. Point Number 47 in FORWARD 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 12:36:46 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 2.304530 -0.176136 0.610777 2 6 0 2.101732 1.620742 0.651292 3 6 0 2.953675 2.472738 -0.049996 4 6 0 1.047830 2.151628 1.388380 5 6 0 2.753892 3.843997 -0.010434 6 6 0 0.846339 3.525518 1.423661 7 6 0 1.698811 4.370103 0.726463 8 8 0 1.303431 -0.873196 1.464111 9 14 0 -1.450901 -0.916934 -0.177809 10 1 0 -0.523674 0.226328 -0.217499 11 6 0 4.042076 -0.586172 0.974434 12 6 0 2.356170 -0.724946 -1.133542 13 6 0 -3.108904 -0.251055 -0.690872 14 6 0 -4.300747 -0.884017 -0.325191 15 6 0 -3.187233 0.941650 -1.412850 16 6 0 -5.530304 -0.343297 -0.672266 17 6 0 -4.414744 1.484629 -1.769574 18 6 0 -5.587135 0.841929 -1.396010 19 1 0 -4.263375 -1.800555 0.252716 20 1 0 -2.276882 1.463378 -1.691391 21 1 0 -6.445476 -0.840221 -0.375154 22 1 0 -4.458136 2.411086 -2.328348 23 1 0 -6.546529 1.267003 -1.663726 24 1 0 1.649753 -1.556116 -1.199909 25 1 0 2.018651 0.050215 -1.820663 26 6 0 4.369331 -1.675670 -0.052451 27 6 0 3.800851 -1.185160 -1.388510 28 1 0 1.542481 5.441001 0.755209 29 1 0 3.775392 2.070280 -0.633249 30 1 0 0.393447 1.476353 1.926574 31 1 0 5.440266 -1.868751 -0.110791 32 1 0 3.879392 -2.609641 0.236322 33 1 0 4.400623 -0.342168 -1.741078 34 1 0 4.676194 0.289743 0.819411 35 1 0 4.136736 -0.902867 2.012257 36 1 0 3.418409 4.502967 -0.554373 37 1 0 0.024113 3.935839 1.995963 38 1 0 3.840994 -1.956789 -2.157141 39 8 0 -0.819878 -2.153336 -1.083693 40 8 0 -1.657600 -1.760372 1.222619 41 6 0 -0.878033 -3.370470 -0.337464 42 6 0 -0.932272 -2.988818 1.146964 43 1 0 -1.771918 -3.927685 -0.632943 44 1 0 0.001512 -3.973477 -0.566752 45 1 0 -1.456481 -3.744824 1.732434 46 1 0 0.068909 -2.831115 1.548303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808740 0.000000 3 C 2.806162 1.394097 0.000000 4 C 2.757254 1.391347 2.409208 0.000000 5 C 4.092591 2.409576 1.386302 2.780547 0.000000 6 C 4.060707 2.408471 2.778647 1.389034 2.407658 7 C 4.587872 2.779744 2.403657 2.404900 1.390323 8 O 1.488714 2.741841 4.026301 3.036549 5.150732 9 Si 3.908185 4.443918 5.559361 4.255899 6.354114 10 H 2.974349 3.097086 4.143231 2.958927 4.885984 11 C 1.821934 2.956320 3.404556 4.078286 4.717604 12 C 1.829346 2.958484 3.428741 4.043084 4.721737 13 C 5.568229 5.696995 6.677173 5.232075 7.183650 14 C 6.708712 6.943996 7.998136 6.384257 8.498301 15 C 5.958521 5.717954 6.473976 5.219837 6.759242 16 C 7.940955 7.991072 8.960758 7.330946 9.305878 17 C 7.319347 6.952954 7.630655 6.344861 7.749227 18 C 8.206219 7.994790 8.798678 7.313747 8.972456 19 H 6.775273 7.237315 8.392764 6.717022 9.009565 20 H 5.383059 4.968419 5.574201 4.583927 5.813918 21 H 8.830383 8.953473 9.971231 8.258985 10.329728 22 H 7.814462 7.248086 7.754330 6.648085 7.709688 23 H 9.251879 8.959735 9.711427 8.232387 9.791430 24 H 2.368895 3.704546 4.387958 4.561679 5.638723 25 H 2.458630 2.929849 3.142952 3.956815 4.267351 26 C 2.636641 4.062461 4.383306 5.268451 5.751359 27 C 2.693372 3.862757 3.986169 5.140467 5.318613 28 H 5.670433 3.862374 3.383846 3.386083 2.145728 29 H 2.959294 2.157143 1.085069 3.396056 2.139494 30 H 2.848558 2.136687 3.384432 1.083452 3.863864 31 H 3.635718 4.889085 5.003534 6.140396 6.313650 32 H 2.922730 4.607431 5.173925 5.658150 6.555691 33 H 3.154742 3.855043 3.588469 5.220513 4.819838 34 H 2.425976 2.903046 2.913487 4.117690 4.125120 35 H 2.418525 3.515974 4.128828 4.388679 5.341934 36 H 4.948970 3.390351 2.142943 3.862994 1.082448 37 H 4.901773 3.388851 3.861210 2.144891 3.389064 38 H 3.632192 4.869400 4.984787 6.103407 6.280068 39 O 4.067243 5.078350 6.058777 5.303978 7.063407 40 O 4.310757 5.088313 6.387693 4.759262 7.238138 41 C 4.607780 5.896511 6.993405 6.097627 8.083710 42 C 4.321523 5.540661 6.808957 5.513916 7.849506 43 H 5.677885 6.887632 7.977247 6.999627 9.014961 44 H 4.594590 6.098348 7.108867 6.514156 8.306503 45 H 5.304606 6.528327 7.828448 6.415457 8.851838 46 H 3.595256 4.975543 6.245581 5.080511 7.361788 6 7 8 9 10 6 C 0.000000 7 C 1.387847 0.000000 8 O 4.422585 5.309674 0.000000 9 Si 5.251418 6.220222 3.206893 0.000000 10 H 3.931284 4.795975 2.715710 1.472540 0.000000 11 C 5.226905 5.487900 2.796845 5.622265 4.788208 12 C 5.185106 5.463631 2.806785 3.929895 3.168211 13 C 5.863250 6.817483 4.949719 1.858925 2.671216 14 C 6.999641 8.044033 5.882902 2.853845 3.938369 15 C 5.567035 6.340693 5.633528 2.827456 3.005844 16 C 7.747401 8.742580 7.179474 4.149106 5.059411 17 C 6.483900 7.206366 6.979512 4.133471 4.374092 18 C 7.519427 8.368866 7.655185 4.656828 5.235121 19 H 7.473108 8.593552 5.772072 2.979287 4.279571 20 H 4.869341 5.486457 5.313702 2.939228 2.603150 21 H 8.687115 9.730902 7.964267 4.999061 6.019146 22 H 6.592191 7.146860 7.639693 4.974333 4.970799 23 H 8.323902 9.128411 8.716978 5.739596 6.280873 24 H 5.775084 6.231644 2.771881 3.326754 2.977586 25 H 4.896701 5.025095 3.486255 3.958804 3.010741 26 C 6.453118 6.655055 3.513355 5.870817 5.252269 27 C 6.231207 6.304969 3.804192 5.396169 4.697348 28 H 2.144882 1.082630 6.358363 7.089019 5.692800 29 H 3.863670 3.383813 4.378763 6.036970 4.696272 30 H 2.158034 3.393823 2.561704 3.682102 2.645888 31 H 7.249610 7.322758 4.537053 6.956912 6.322129 32 H 6.946176 7.328847 3.340401 5.607922 5.256963 33 H 6.132496 5.966075 4.488634 6.083955 5.185864 34 H 5.050064 5.052008 3.625409 6.323907 5.302624 35 H 5.548310 5.949870 2.885994 6.001523 5.288319 36 H 3.388741 2.148303 6.119685 7.295704 5.826074 37 H 1.082565 2.145887 5.004632 5.518184 4.354303 38 H 7.200402 7.275553 4.552677 5.744841 5.251527 39 O 6.427478 7.223276 3.555067 1.657560 2.549672 40 O 5.852415 7.006739 3.100501 1.647821 2.703093 41 C 7.323228 8.227305 3.773704 2.524581 3.616203 42 C 6.758446 7.826439 3.094319 2.513306 3.516515 43 H 8.163034 9.096551 4.815113 3.061833 4.357354 44 H 7.804511 8.612117 3.928249 3.406352 4.246900 45 H 7.632574 8.764696 3.991912 3.412627 4.521329 46 H 6.405210 7.428967 2.316156 2.992219 3.580108 11 12 13 14 15 11 C 0.000000 12 C 2.702794 0.000000 13 C 7.349971 5.503414 0.000000 14 C 8.448695 6.707704 1.398161 0.000000 15 C 7.765068 5.795246 1.396399 2.399161 0.000000 16 C 9.716022 7.909167 2.423228 1.387318 2.773001 17 C 9.128833 7.150667 2.425162 2.776638 1.388834 18 C 10.018991 8.100623 2.798832 2.404234 2.402032 19 H 8.424733 6.848141 2.150375 1.084165 3.384062 20 H 7.157969 5.154138 2.152343 3.387152 1.085599 21 H 10.577082 8.835011 3.402867 2.145757 3.855907 22 H 9.599246 7.595856 3.404225 3.859419 2.147690 23 H 11.068546 9.138218 3.881779 3.385572 3.384326 24 H 3.375170 1.092828 4.960556 6.051884 5.447991 25 H 3.508818 1.089464 5.259183 6.560794 5.297376 26 C 1.532512 2.474964 7.639444 8.710416 8.111887 27 C 2.449587 1.537501 7.007422 8.176627 7.304604 28 H 6.528618 6.499875 7.491732 8.678504 6.878579 29 H 3.116489 3.174551 7.265359 8.605045 7.096459 30 H 4.298032 4.249978 4.701216 5.716402 4.925336 31 H 2.185785 3.444699 8.720192 9.793008 9.166649 32 H 2.160023 2.783667 7.433633 8.379007 8.078900 33 H 2.749927 2.166889 7.583155 8.832451 7.702694 34 H 1.092412 3.197831 7.948658 9.125420 8.200089 35 H 1.089189 3.619133 7.760868 8.755292 8.293017 36 H 5.350285 5.366085 8.076210 9.415811 7.553441 37 H 6.134829 6.079079 5.879197 6.879185 5.558590 38 H 3.424294 2.184008 7.304831 8.413966 7.638776 39 O 5.507312 3.482824 3.002103 3.781924 3.910454 40 O 5.824659 4.768014 2.836507 3.185897 4.072640 41 C 5.803522 4.253541 3.851290 4.230552 5.008317 42 C 5.526899 4.597790 3.951040 4.236042 5.204428 43 H 6.895788 5.248738 3.912608 3.969081 5.130477 44 H 5.493200 4.051990 4.852476 5.302127 5.919666 45 H 6.386374 5.645334 4.561725 4.528563 5.903503 46 H 4.599473 4.106069 4.665738 5.137613 5.796951 16 17 18 19 20 16 C 0.000000 17 C 2.406216 0.000000 18 C 1.389891 1.388206 0.000000 19 H 2.141098 3.860699 3.384281 0.000000 20 H 3.858426 2.139396 3.381009 4.287070 0.000000 21 H 1.082934 3.387212 2.146748 2.465365 4.941277 22 H 3.388035 1.082790 2.146193 4.943454 2.462058 23 H 2.146805 2.145478 1.082957 4.277318 4.274250 24 H 7.300860 6.807992 7.626377 6.093845 4.977686 25 H 7.645939 6.591564 7.658663 6.869359 4.523864 26 C 10.008105 9.491889 10.357348 8.639001 7.530730 27 C 9.396393 8.646906 9.604345 8.252519 6.636666 28 H 9.247707 7.583926 8.752750 9.295193 6.032817 29 H 9.613681 8.289303 9.473519 8.966051 6.173979 30 H 6.719816 6.064674 6.870911 5.935143 4.496721 31 H 11.090342 10.541249 11.428174 9.710687 8.553114 32 H 9.721329 9.464637 10.207496 8.182881 7.629238 33 H 9.988278 9.002705 10.063622 9.009272 6.917481 34 H 10.334333 9.527630 10.514225 9.198173 7.485106 35 H 10.048455 9.650398 10.450563 8.629235 7.775000 36 H 10.177408 8.482061 9.757631 9.969734 6.555017 37 H 7.502134 6.315944 7.250094 7.370732 5.000422 38 H 9.624419 8.952696 9.864165 8.456513 7.024448 39 O 5.062967 5.160260 5.638785 3.710542 3.946236 40 O 4.538340 5.204334 5.391701 2.780718 4.389480 41 C 5.560530 6.175050 6.406284 3.778027 5.211141 42 C 5.608055 6.375384 6.542866 3.647999 5.448513 43 H 5.193732 6.129405 6.155273 3.393587 5.517143 44 H 6.617426 7.123272 7.423529 4.856169 6.001274 45 H 5.826577 6.954319 6.920099 3.721344 6.286574 46 H 6.517005 7.052453 7.358741 4.637811 5.868648 21 22 23 24 25 21 H 0.000000 22 H 4.281995 0.000000 23 H 2.472048 2.472253 0.000000 24 H 8.168565 7.370099 8.681254 0.000000 25 H 8.632717 6.912323 8.652601 1.761170 0.000000 26 C 10.851827 9.990267 11.419787 2.954159 3.410418 27 C 10.302091 9.056884 10.637534 2.190982 2.211142 28 H 10.224428 7.395682 9.418365 7.265923 5.993532 29 H 10.630323 8.413114 10.404287 4.241485 2.928609 30 H 7.578610 6.520425 7.816480 4.533109 4.326308 31 H 11.933089 11.009674 12.487106 3.956249 4.279433 32 H 10.493219 10.064770 11.284431 2.853764 3.842965 33 H 10.943111 9.295316 11.065061 3.055131 2.415387 34 H 11.242568 9.891635 11.535619 4.079729 3.753651 35 H 10.848357 10.183072 11.504492 4.114588 4.481733 36 H 11.219536 8.340438 10.535754 6.344868 4.836301 37 H 8.383825 6.412105 7.980561 6.558801 5.800248 38 H 10.499222 9.379936 10.887466 2.424535 2.731706 39 O 5.820108 5.968252 6.695498 2.543472 3.668243 40 O 5.130625 6.152514 6.434098 4.104747 5.104372 41 C 6.115554 7.085700 7.442914 3.228838 4.721414 42 C 6.109724 7.325877 7.584977 3.771909 5.172087 43 H 5.607231 7.090147 7.130513 4.201621 5.621635 44 H 7.170610 7.984630 8.458299 2.993530 4.672392 45 H 6.145625 7.962104 7.909545 4.799767 6.253268 46 H 7.078174 7.937457 8.418772 3.417215 4.842880 26 27 28 29 30 26 C 0.000000 27 C 1.532586 0.000000 28 H 7.700026 7.321324 0.000000 29 H 3.836956 3.341999 4.274982 0.000000 30 H 5.446049 5.448288 4.290782 4.282873 0.000000 31 H 1.089764 2.188045 8.329175 4.308217 6.388346 32 H 1.093495 2.162265 8.399002 4.761158 5.630641 33 H 2.151899 1.093009 6.917042 2.727289 5.728539 34 H 2.171901 2.795796 6.029904 2.468193 4.579932 35 H 2.216833 3.428954 6.968141 3.996107 4.436242 36 H 6.271501 5.761670 2.472654 2.460005 4.946300 37 H 7.386876 7.207152 2.471927 4.946226 2.488030 38 H 2.188124 1.089870 8.276004 4.306255 6.352069 39 O 5.312203 4.730899 8.163103 6.257662 4.869138 40 O 6.160915 6.078121 7.894224 6.901851 3.895990 41 C 5.521631 5.269937 9.202981 7.165446 5.498566 42 C 5.591954 5.664297 8.794301 7.136227 4.722613 43 H 6.566847 6.256842 10.034166 8.169959 6.359526 44 H 4.962082 4.783824 9.630917 7.125559 6.005908 45 H 6.434850 6.628100 9.712267 8.172171 5.542618 46 H 4.731923 5.026075 8.439687 6.520802 4.336208 31 32 33 34 35 31 H 0.000000 32 H 1.762308 0.000000 33 H 2.463564 3.053396 0.000000 34 H 2.471473 3.062892 2.651670 0.000000 35 H 2.671976 2.476540 3.804149 1.770936 0.000000 36 H 6.699512 7.171255 5.084127 4.606578 6.027157 37 H 8.213792 7.797616 7.170820 6.026619 6.350354 38 H 2.598648 2.481201 1.758776 3.821561 4.310696 39 O 6.341681 4.902427 5.564721 6.308505 5.976337 40 O 7.222841 5.687910 6.891798 6.669520 5.910429 41 C 6.498265 4.851926 6.245396 6.751663 6.062852 42 C 6.591338 4.911737 6.617048 6.504701 5.549304 43 H 7.518473 5.867722 7.223861 7.840547 7.145544 44 H 5.849599 4.188428 5.823884 6.476815 5.760210 45 H 7.381209 5.656725 7.612426 7.397367 6.280056 46 H 5.703526 4.036103 5.981524 5.612317 4.525551 36 37 38 39 40 36 H 0.000000 37 H 4.283350 0.000000 38 H 6.669024 8.157200 0.000000 39 O 7.908831 6.875656 4.786924 0.000000 40 O 8.255482 5.989411 6.457236 2.485010 0.000000 41 C 8.972039 7.722752 5.251566 1.428866 2.373605 42 C 8.828919 7.041757 5.896292 2.384637 1.428602 43 H 9.900584 8.483625 6.141042 2.063462 2.855421 44 H 9.139225 8.314162 4.619307 2.062722 3.294288 45 H 9.849878 7.826505 6.810955 3.296767 2.058740 46 H 8.332416 6.781893 5.359420 2.859498 2.057521 41 42 43 44 45 41 C 0.000000 42 C 1.533664 0.000000 43 H 1.093995 2.180492 0.000000 44 H 1.090775 2.185938 1.775255 0.000000 45 H 2.181563 1.090466 2.393313 2.732084 0.000000 46 H 2.178008 1.090095 3.057604 2.404784 1.787619 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): 0.3070925 0.1477341 0.1129080 Leave Link 202 at Tue Mar 13 12:36:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2253.4636923665 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033799509 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.4603124156 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3733 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 191 GePol: Fraction of low-weight points (<1% of avg) = 5.12% GePol: Cavity surface area = 416.618 Ang**2 GePol: Cavity volume = 528.562 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090450646 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.4512673510 Hartrees. Leave Link 301 at Tue Mar 13 12:36:47 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= 50880 LenP2D= 107926. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.40D-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 12:36:50 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 12:36:50 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000058 0.000007 -0.000202 Rot= 1.000000 0.000014 -0.000019 -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= -1555.76586829013 Leave Link 401 at Tue Mar 13 12:37:00 2018, MaxMem= 3087007744 cpu: 114.3 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1820. Iteration 1 A*A^-1 deviation from orthogonality is 1.03D-14 for 3029 2426. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 6.22D-07 for 3733 3727. Iteration 2 A*A^-1 deviation from unit magnitude is 9.55D-15 for 426. Iteration 2 A*A^-1 deviation from orthogonality is 1.14D-14 for 2211 600. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 175. Iteration 2 A^-1*A deviation from orthogonality is 1.25D-15 for 2160 612. E= -1556.37755933404 DIIS: error= 3.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37755933404 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=9.43D-04 OVMax= 2.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 E= -1556.37774810423 Delta-E= -0.000188770192 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37774810423 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.55D-04 DE=-1.89D-04 OVMax= 7.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 1.00D+00 1.15D+00 E= -1556.37775976389 Delta-E= -0.000011659653 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37775976389 IErMin= 3 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 3.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.128D-01 0.100D+01 Coeff: -0.161D-01 0.128D-01 0.100D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=8.63D-05 DE=-1.17D-05 OVMax= 2.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.18D+00 1.15D+00 E= -1556.37776021997 Delta-E= -0.000000456088 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37776021997 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-02-0.112D+00 0.549D+00 0.560D+00 Coeff: 0.330D-02-0.112D+00 0.549D+00 0.560D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.76D-07 MaxDP=4.73D-05 DE=-4.56D-07 OVMax= 7.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 1.00D+00 1.18D+00 1.24D+00 6.51D-01 E= -1556.37776042415 Delta-E= -0.000000204177 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37776042415 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-09 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.434D-01 0.950D-01 0.194D+00 0.751D+00 Coeff: 0.284D-02-0.434D-01 0.950D-01 0.194D+00 0.751D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=1.52D-05 DE=-2.04D-07 OVMax= 1.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.18D+00 1.26D+00 7.09D-01 7.78D-01 E= -1556.37776043267 Delta-E= -0.000000008523 Rises=F Damp=F DIIS: error= 5.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37776043267 IErMin= 6 ErrMin= 5.93D-07 ErrMax= 5.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 8.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-03-0.855D-02-0.625D-02 0.332D-01 0.305D+00 0.675D+00 Coeff: 0.903D-03-0.855D-02-0.625D-02 0.332D-01 0.305D+00 0.675D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=8.15D-06 DE=-8.52D-09 OVMax= 6.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.99D-08 CP: 1.00D+00 1.18D+00 1.26D+00 7.14D-01 8.82D-01 CP: 7.99D-01 E= -1556.37776043353 Delta-E= -0.000000000858 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37776043353 IErMin= 7 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-04 0.332D-02-0.199D-01-0.164D-01 0.284D-01 0.332D+00 Coeff-Com: 0.673D+00 Coeff: -0.298D-04 0.332D-02-0.199D-01-0.164D-01 0.284D-01 0.332D+00 Coeff: 0.673D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.39D-06 DE=-8.58D-10 OVMax= 2.62D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.18D+00 1.26D+00 7.16D-01 8.84D-01 CP: 9.06D-01 7.92D-01 E= -1556.37776043362 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37776043362 IErMin= 8 ErrMin= 6.34D-08 ErrMax= 6.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-04 0.236D-02-0.941D-02-0.106D-01-0.916D-02 0.110D+00 Coeff-Com: 0.326D+00 0.591D+00 Coeff: -0.860D-04 0.236D-02-0.941D-02-0.106D-01-0.916D-02 0.110D+00 Coeff: 0.326D+00 0.591D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=4.52D-07 DE=-8.50D-11 OVMax= 5.94D-07 Error on total polarization charges = 0.01630 SCF Done: E(RM062X) = -1556.37776043 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0036 KE= 1.550740479352D+03 PE=-8.165711537983D+03 EE= 2.805142030846D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 (included in total energy above) Leave Link 502 at Tue Mar 13 12:55:11 2018, MaxMem= 3087007744 cpu: 13023.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 12:55:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.40505413D+02 Leave Link 801 at Tue Mar 13 12:55:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 12:55:12 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 Tue Mar 13 12:55:12 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 12:55:12 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 12:55:13 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= 50880 LenP2D= 107926. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 286 Leave Link 701 at Tue Mar 13 12:55:38 2018, MaxMem= 3087007744 cpu: 303.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 12:55:38 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 Tue Mar 13 13:00:53 2018, MaxMem= 3087007744 cpu: 3770.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.47394144D+00 6.24827439D-01-9.11156617D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000246145 -0.000124114 0.000090981 2 6 0.000046860 -0.000021274 0.000025608 3 6 -0.000111268 -0.000070432 -0.000126948 4 6 0.000182116 -0.000087983 0.000177066 5 6 -0.000156157 -0.000023878 -0.000125006 6 6 0.000142114 -0.000042719 0.000182538 7 6 -0.000020135 -0.000096868 0.000031484 8 8 0.000252821 -0.000071210 0.000153902 9 14 -0.000159576 0.000222405 0.000244006 10 1 -0.000008253 0.000005595 0.000014944 11 6 0.000143524 0.000024024 -0.000103973 12 6 -0.000022168 -0.000060710 0.000028648 13 6 -0.000096958 0.000041570 0.000029342 14 6 -0.000033011 -0.000032109 -0.000172796 15 6 -0.000074664 0.000097721 0.000060429 16 6 -0.000041843 -0.000156205 -0.000284160 17 6 -0.000088584 -0.000022770 -0.000045270 18 6 -0.000024176 -0.000092081 -0.000259633 19 1 0.000001563 -0.000003516 -0.000017954 20 1 -0.000035024 0.000001301 0.000023758 21 1 0.000030855 -0.000004721 -0.000045754 22 1 -0.000009648 -0.000000726 -0.000000197 23 1 0.000016628 -0.000018184 -0.000028291 24 1 0.000008746 -0.000003831 0.000008060 25 1 -0.000008503 -0.000017937 0.000016008 26 6 0.000124240 0.000053716 -0.000151778 27 6 -0.000023483 0.000035535 -0.000089280 28 1 -0.000004802 -0.000005984 0.000003032 29 1 -0.000041162 0.000000093 -0.000004582 30 1 0.000043909 0.000007067 0.000009079 31 1 -0.000000868 0.000012317 -0.000019549 32 1 0.000019957 0.000007161 -0.000013812 33 1 -0.000013059 0.000001236 -0.000006914 34 1 0.000002128 0.000000962 -0.000010461 35 1 0.000020035 0.000004848 -0.000019012 36 1 -0.000047900 -0.000020160 -0.000003452 37 1 0.000044257 -0.000012423 0.000009059 38 1 -0.000004408 0.000003533 -0.000008219 39 8 -0.000060985 0.000151509 0.000126255 40 8 -0.000106920 0.000101034 0.000119789 41 6 -0.000053168 0.000103193 0.000077389 42 6 -0.000061781 0.000085923 0.000079991 43 1 -0.000004725 0.000008870 0.000004958 44 1 -0.000003229 0.000007906 0.000006149 45 1 -0.000004555 0.000005347 0.000006649 46 1 -0.000004884 0.000006968 0.000007917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284160 RMS 0.000085419 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 13:00:53 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 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 2.304530 -0.176136 0.610777 2 6 2.101732 1.620742 0.651292 3 6 2.953675 2.472738 -0.049996 4 6 1.047830 2.151628 1.388380 5 6 2.753892 3.843997 -0.010434 6 6 0.846339 3.525518 1.423661 7 6 1.698811 4.370103 0.726463 8 8 1.303431 -0.873196 1.464111 9 14 -1.450901 -0.916934 -0.177809 10 1 -0.523674 0.226328 -0.217499 11 6 4.042076 -0.586172 0.974434 12 6 2.356170 -0.724946 -1.133542 13 6 -3.108904 -0.251055 -0.690872 14 6 -4.300747 -0.884017 -0.325191 15 6 -3.187233 0.941650 -1.412850 16 6 -5.530304 -0.343297 -0.672266 17 6 -4.414744 1.484629 -1.769574 18 6 -5.587135 0.841929 -1.396010 19 1 -4.263375 -1.800555 0.252716 20 1 -2.276882 1.463378 -1.691391 21 1 -6.445476 -0.840221 -0.375154 22 1 -4.458136 2.411086 -2.328348 23 1 -6.546529 1.267003 -1.663726 24 1 1.649753 -1.556116 -1.199909 25 1 2.018651 0.050215 -1.820663 26 6 4.369331 -1.675670 -0.052451 27 6 3.800851 -1.185160 -1.388510 28 1 1.542481 5.441001 0.755209 29 1 3.775392 2.070280 -0.633249 30 1 0.393447 1.476353 1.926574 31 1 5.440266 -1.868751 -0.110791 32 1 3.879392 -2.609641 0.236322 33 1 4.400623 -0.342168 -1.741078 34 1 4.676194 0.289743 0.819411 35 1 4.136736 -0.902867 2.012257 36 1 3.418409 4.502967 -0.554373 37 1 0.024113 3.935839 1.995963 38 1 3.840994 -1.956789 -2.157141 39 8 -0.819878 -2.153336 -1.083693 40 8 -1.657600 -1.760372 1.222619 41 6 -0.878033 -3.370470 -0.337464 42 6 -0.932272 -2.988818 1.146964 43 1 -1.771918 -3.927685 -0.632943 44 1 0.001512 -3.973477 -0.566752 45 1 -1.456481 -3.744824 1.732434 46 1 0.068909 -2.831115 1.548303 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 12.55529 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. Point Number 48 in FORWARD 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 13:00:53 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 2.308477 -0.178126 0.612043 2 6 0 2.103726 1.618508 0.652317 3 6 0 2.949455 2.470884 -0.055968 4 6 0 1.054542 2.148719 1.396563 5 6 0 2.748161 3.841917 -0.016334 6 6 0 0.851663 3.522393 1.432159 7 6 0 1.697887 4.367383 0.727879 8 8 0 1.310909 -0.875725 1.469067 9 14 0 -1.453681 -0.912826 -0.173306 10 1 0 -0.526048 0.230337 -0.209005 11 6 0 4.048070 -0.585233 0.969789 12 6 0 2.355069 -0.727481 -1.132191 13 6 0 -3.111113 -0.248536 -0.690141 14 6 0 -4.302653 -0.886459 -0.332062 15 6 0 -3.189817 0.945414 -1.409987 16 6 0 -5.532254 -0.349532 -0.684771 17 6 0 -4.417372 1.484760 -1.772119 18 6 0 -5.589438 0.836949 -1.406456 19 1 0 -4.265094 -1.804138 0.244057 20 1 0 -2.279851 1.470785 -1.682868 21 1 0 -6.447214 -0.850474 -0.393807 22 1 0 -4.461077 2.412209 -2.329220 23 1 0 -6.548898 1.258948 -1.678751 24 1 0 1.650720 -1.560603 -1.195530 25 1 0 2.012515 0.046396 -1.818267 26 6 0 4.374420 -1.673397 -0.058787 27 6 0 3.800000 -1.183724 -1.392605 28 1 0 1.540370 5.438104 0.756722 29 1 0 3.767398 2.068854 -0.644810 30 1 0 0.404731 1.473032 1.939753 31 1 0 5.445620 -1.863773 -0.120970 32 1 0 3.887801 -2.608725 0.231203 33 1 0 4.396355 -0.339040 -1.746934 34 1 0 4.679750 0.292174 0.813184 35 1 0 4.146919 -0.902284 2.007119 36 1 0 3.407722 4.501187 -0.565910 37 1 0 0.033137 3.932218 2.010100 38 1 0 3.839409 -1.954906 -2.161726 39 8 0 -0.821658 -2.148475 -1.079493 40 8 0 -1.661036 -1.757038 1.226571 41 6 0 -0.880132 -3.366028 -0.333957 42 6 0 -0.934971 -2.985165 1.150603 43 1 0 -1.773932 -3.923045 -0.630089 44 1 0 -0.000531 -3.968969 -0.563204 45 1 0 -1.458985 -3.741676 1.735584 46 1 0 0.066069 -2.827105 1.552233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808712 0.000000 3 C 2.806126 1.394084 0.000000 4 C 2.757178 1.391335 2.409218 0.000000 5 C 4.092545 2.409552 1.386298 2.780566 0.000000 6 C 4.060632 2.408441 2.778655 1.389031 2.407682 7 C 4.587798 2.779700 2.403654 2.404892 1.390340 8 O 1.488716 2.741685 4.026208 3.036155 5.150559 9 Si 3.912850 4.443473 5.554356 4.257784 6.347259 10 H 2.979177 3.095901 4.137945 2.959105 4.878635 11 C 1.822060 2.955967 3.405728 4.076498 4.718248 12 C 1.829293 2.958260 3.426527 4.044563 4.720069 13 C 5.574280 5.699350 6.672923 5.239642 7.177529 14 C 6.715662 6.948780 7.996315 6.395310 8.495364 15 C 5.965081 5.720817 6.469242 5.228695 6.752154 16 C 7.949099 7.998074 8.960443 7.345686 9.304856 17 C 7.327105 6.958483 7.628090 6.357927 7.744923 18 C 8.214730 8.002134 8.798083 7.329402 8.970944 19 H 6.781679 7.241757 8.391397 6.726951 9.007302 20 H 5.388718 4.968969 5.567103 4.589190 5.803491 21 H 8.838887 8.961519 9.972108 8.275079 10.330341 22 H 7.822259 7.253700 7.751587 6.661302 7.704974 23 H 9.260994 8.968336 9.711896 8.249942 9.791357 24 H 2.368799 3.704929 4.386138 4.564367 5.637562 25 H 2.458539 2.929785 3.140334 3.958864 4.265456 26 C 2.637038 4.061817 4.382419 5.267656 5.750235 27 C 2.693415 3.861548 3.983238 5.140250 5.315783 28 H 5.670358 3.862328 3.383841 3.386071 2.145737 29 H 2.959231 2.157117 1.085078 3.396052 2.139527 30 H 2.848400 2.136641 3.384410 1.083449 3.863879 31 H 3.635984 4.887997 5.002431 6.138775 6.312062 32 H 2.923545 4.607576 5.173527 5.658506 6.555214 33 H 3.154347 3.852862 3.584488 5.219026 4.815799 34 H 2.425814 2.901886 2.914811 4.114514 4.125507 35 H 2.418782 3.516322 4.131405 4.386820 5.343999 36 H 4.948927 3.390328 2.142937 3.863012 1.082446 37 H 4.901700 3.388830 3.861223 2.144893 3.389093 38 H 3.632423 4.868339 4.981350 6.103822 6.276678 39 O 4.067101 5.074169 6.050402 5.302532 7.053985 40 O 4.315975 5.088960 6.385676 4.760063 7.234234 41 C 4.607045 5.892516 6.986598 6.095088 8.075882 42 C 4.323132 5.538571 6.805369 5.511390 7.844505 43 H 5.677445 6.884011 7.970090 6.998136 9.006701 44 H 4.591647 6.093053 7.101508 6.509990 8.298453 45 H 5.306128 6.526710 7.825592 6.413228 8.847608 46 H 3.595754 4.972462 6.242509 5.075445 7.357302 6 7 8 9 10 6 C 0.000000 7 C 1.387845 0.000000 8 O 4.422183 5.309359 0.000000 9 Si 5.250075 6.214911 3.215856 0.000000 10 H 3.927994 4.789446 2.722813 1.472616 0.000000 11 C 5.225265 5.487285 2.797448 5.628788 4.793461 12 C 5.186283 5.463459 2.806918 3.931970 3.173408 13 C 5.867508 6.814981 4.960829 1.858892 2.672709 14 C 7.008382 8.045670 5.895444 2.853513 3.940193 15 C 5.572448 6.337980 5.644647 2.827827 3.008216 16 C 7.760644 8.747561 7.193385 4.148934 5.062085 17 C 6.494773 7.208044 6.992165 4.133773 4.377134 18 C 7.533732 8.374035 7.669203 4.656915 5.238301 19 H 7.480957 8.595283 5.783979 2.978703 4.280750 20 H 4.870201 5.479450 5.323003 2.939887 2.605151 21 H 8.702283 9.737910 7.978685 4.998788 6.021837 22 H 6.603460 7.148524 7.652014 4.974761 4.973966 23 H 8.340818 9.135846 8.731675 5.739703 6.284339 24 H 5.777550 6.232395 2.772113 3.331946 2.986471 25 H 4.898509 5.025215 3.485559 3.954810 3.011288 26 C 6.452051 6.653849 3.515070 5.878635 5.259406 27 C 6.230530 6.303184 3.805207 5.400115 4.702676 28 H 2.144873 1.082629 6.358028 7.082626 5.685380 29 H 3.863688 3.383842 4.378739 6.030953 4.690815 30 H 2.158073 3.393842 2.561125 3.689313 2.651000 31 H 7.247581 7.320749 4.538755 6.964726 6.328812 32 H 6.946296 7.328608 3.343048 5.618820 5.266509 33 H 6.130427 5.962957 4.488950 6.085102 5.188397 34 H 5.046949 5.050358 3.625363 6.328046 5.305565 35 H 5.546805 5.950093 2.886721 6.010082 5.294398 36 H 3.388769 2.148332 6.119554 7.286900 5.817395 37 H 1.082570 2.145892 5.004171 5.518364 4.352130 38 H 7.200238 7.273739 4.554185 5.749482 5.257910 39 O 6.423950 7.216031 3.558496 1.657546 2.550270 40 O 5.850497 7.002828 3.109337 1.647831 2.701617 41 C 7.319058 8.220665 3.775337 2.524474 3.615913 42 C 6.754231 7.821164 3.097601 2.513242 3.514997 43 H 8.159728 9.090039 4.817558 3.061476 4.357191 44 H 7.799244 8.605016 3.926597 3.406418 4.246857 45 H 7.628751 8.760031 3.994624 3.412665 4.519810 46 H 6.399039 7.423144 2.316124 2.991921 3.577780 11 12 13 14 15 11 C 0.000000 12 C 2.702741 0.000000 13 C 7.356809 5.504901 0.000000 14 C 8.456958 6.707513 1.398190 0.000000 15 C 7.771308 5.798406 1.396385 2.399184 0.000000 16 C 9.725006 7.909039 2.423253 1.387305 2.773055 17 C 9.136008 7.153284 2.425140 2.776617 1.388857 18 C 10.027498 8.101719 2.798836 2.404220 2.402074 19 H 8.433334 6.846883 2.150417 1.084185 3.384097 20 H 7.162848 5.159273 2.152341 3.387183 1.085596 21 H 10.586819 8.834054 3.402898 2.145752 3.855966 22 H 9.605921 7.599367 3.404196 3.859398 2.147692 23 H 11.077522 9.139215 3.881781 3.385552 3.384370 24 H 3.374499 1.092800 4.965077 6.053321 5.454990 25 H 3.509373 1.089463 5.254637 6.554416 5.295204 26 C 1.532506 2.474820 7.646047 8.716969 8.117980 27 C 2.449620 1.537465 7.009387 8.177170 7.306920 28 H 6.527982 6.499704 7.487828 8.679082 6.874122 29 H 3.119277 3.170442 7.258530 8.599849 7.088756 30 H 4.295486 4.252400 4.716068 5.734789 4.941651 31 H 2.185764 3.444595 8.726433 9.799415 9.171907 32 H 2.160026 2.783377 7.443397 8.388504 8.088145 33 H 2.750000 2.166944 7.582024 8.830304 7.701518 34 H 1.092422 3.198174 7.952980 9.131502 8.203615 35 H 1.089195 3.618915 7.770561 8.767399 8.301705 36 H 5.351643 5.363554 8.066629 9.409107 7.542116 37 H 6.132642 6.080966 5.886961 6.892347 5.568252 38 H 3.424315 2.183983 7.306641 8.413229 7.641138 39 O 5.509767 3.480458 3.000494 3.777388 3.910186 40 O 5.833777 4.769994 2.837620 3.188320 4.073311 41 C 5.806871 4.250368 3.850051 4.226336 5.008095 42 C 5.533811 4.597026 3.951338 4.236053 5.204845 43 H 6.899008 5.245225 3.910713 3.962841 5.129802 44 H 5.494626 4.047202 4.851129 5.297504 5.919439 45 H 6.393530 5.644157 4.562422 4.529224 5.904169 46 H 4.606688 4.105371 4.666020 5.138327 5.797193 16 17 18 19 20 16 C 0.000000 17 C 2.406224 0.000000 18 C 1.389906 1.388203 0.000000 19 H 2.141096 3.860699 3.384290 0.000000 20 H 3.858482 2.139429 3.381053 4.287114 0.000000 21 H 1.082938 3.387229 2.146773 2.465358 4.941340 22 H 3.388045 1.082791 2.146191 4.943455 2.462072 23 H 2.146804 2.145486 1.082954 4.277317 4.274302 24 H 7.302238 6.813841 7.629721 6.093322 4.987604 25 H 7.639706 6.588965 7.654035 6.861926 4.524557 26 C 10.014323 9.497635 10.363229 8.645809 7.536766 27 C 9.396163 8.648123 9.604419 8.252837 6.640426 28 H 9.251845 7.584105 8.756947 9.296036 6.023728 29 H 9.609044 8.282660 9.468267 8.961645 6.164776 30 H 6.742230 6.085294 6.894330 5.951680 4.508920 31 H 11.096149 10.545974 11.433236 9.717756 8.558137 32 H 9.730386 9.473427 10.216294 8.192511 7.638455 33 H 9.985269 9.000482 10.060564 9.007290 6.917463 34 H 10.341213 9.532244 10.520447 9.204817 7.487018 35 H 10.061720 9.660626 10.462986 8.641973 7.781441 36 H 10.171862 8.472654 9.751002 9.964199 6.540597 37 H 7.521256 6.332634 7.270962 7.382376 5.004655 38 H 9.622198 8.953073 9.862456 8.455382 7.029225 39 O 5.057837 5.158419 5.634837 3.705079 3.948345 40 O 4.540995 5.205649 5.393880 2.783644 4.389375 41 C 5.555588 6.173371 6.402565 3.772475 5.212824 42 C 5.608045 6.375707 6.543025 3.647790 5.449106 43 H 5.186326 6.126693 6.149666 3.385231 5.518850 44 H 6.611737 7.121315 7.419152 4.850223 6.003322 45 H 5.827202 6.954974 6.920756 3.721956 6.287240 46 H 6.517958 7.052995 7.359612 4.638616 5.868652 21 22 23 24 25 21 H 0.000000 22 H 4.282017 0.000000 23 H 2.472061 2.472269 0.000000 24 H 8.168450 7.377164 8.684302 0.000000 25 H 8.625571 6.911262 8.647978 1.761007 0.000000 26 C 10.858048 9.995652 11.425489 2.953549 3.410580 27 C 10.301167 9.058332 10.637115 2.190955 2.211218 28 H 10.230905 7.395704 9.425132 7.266730 5.993663 29 H 10.626560 8.406125 10.399564 4.237521 2.923517 30 H 7.602193 6.540816 7.841706 4.537116 4.329315 31 H 11.939042 11.013766 12.491859 3.955738 4.279693 32 H 10.502125 10.073198 11.292985 2.852834 3.842745 33 H 10.939631 9.293145 11.061500 3.055287 2.415853 34 H 11.250413 9.895654 11.542397 4.079551 3.754875 35 H 10.862909 10.192512 11.517685 4.113558 4.482104 36 H 11.215599 8.330131 10.530185 6.342616 4.833235 37 H 8.405228 6.429470 8.004822 6.562295 5.802925 38 H 10.495709 9.380715 10.884808 2.424741 2.731431 39 O 5.813936 5.967163 6.691107 2.543955 3.660024 40 O 5.133711 6.153577 6.436479 4.107662 5.100822 41 C 6.109337 7.084650 7.438668 3.226000 4.713302 42 C 6.109577 7.326271 7.585111 3.770877 5.166452 43 H 5.597865 7.088248 7.124117 4.198702 5.612968 44 H 7.163339 7.983404 8.453205 2.987757 4.663764 45 H 6.146201 7.962757 7.910192 4.797788 6.247452 46 H 7.079336 7.937956 8.419790 3.415457 4.837968 26 27 28 29 30 26 C 0.000000 27 C 1.532582 0.000000 28 H 7.698723 7.319435 0.000000 29 H 3.836188 3.337592 4.275019 0.000000 30 H 5.445420 5.448927 4.290808 4.282814 0.000000 31 H 1.089761 2.188056 8.326988 4.307713 6.386815 32 H 1.093494 2.162195 8.398693 4.760424 5.631310 33 H 2.151936 1.093014 6.913779 2.721804 5.727855 34 H 2.171872 2.796022 6.028224 2.472797 4.575955 35 H 2.216831 3.428948 6.968364 4.000553 4.432903 36 H 6.270340 5.758083 2.472685 2.460048 4.946314 37 H 7.385794 7.206977 2.471922 4.946249 2.488097 38 H 2.188113 1.089873 8.274026 4.300798 6.353731 39 O 5.316650 4.731649 8.155184 6.247739 4.871877 40 O 6.171375 6.083723 7.889222 6.899813 3.899920 41 C 5.527299 5.271321 9.195713 7.157800 5.498830 42 C 5.601160 5.668602 8.788282 7.132944 4.721554 43 H 6.571875 6.257318 10.026911 8.161459 6.361470 44 H 4.966315 4.784301 9.623388 7.117532 6.003699 45 H 6.444079 6.632164 9.706835 8.169676 5.541506 46 H 4.742185 5.031403 8.433272 6.518992 4.330825 31 32 33 34 35 31 H 0.000000 32 H 1.762322 0.000000 33 H 2.463641 3.053379 0.000000 34 H 2.471296 3.062857 2.651970 0.000000 35 H 2.672049 2.476482 3.804257 1.770909 0.000000 36 H 6.698038 7.170544 5.079371 4.608226 6.030289 37 H 8.211574 7.797874 7.169144 6.022752 6.347883 38 H 2.598635 2.481114 1.758769 3.821731 4.310666 39 O 6.346542 4.910067 5.563020 6.309079 5.980545 40 O 7.234074 5.701379 6.895248 6.676505 5.922179 41 C 6.505173 4.860669 6.245036 6.753566 6.068107 42 C 6.601997 4.924036 6.619723 6.509984 5.558563 43 H 7.524742 5.875754 7.222526 7.842265 7.150968 44 H 5.855594 4.195292 5.823248 6.477408 5.763025 45 H 7.392353 5.668762 7.615174 7.403163 6.289836 46 H 5.715522 4.049500 5.985512 5.618020 4.534887 36 37 38 39 40 36 H 0.000000 37 H 4.283384 0.000000 38 H 6.664392 8.157822 0.000000 39 O 7.897431 6.873942 4.788970 0.000000 40 O 8.250495 5.987635 6.463327 2.485097 0.000000 41 C 8.962843 7.719654 5.254148 1.428873 2.373585 42 C 8.823314 7.037482 5.901496 2.384580 1.428719 43 H 9.890467 8.481819 6.142400 2.063466 2.855086 44 H 9.130156 8.309740 4.621348 2.062767 3.294421 45 H 9.845125 7.822431 6.815757 3.296837 2.058812 46 H 8.328088 6.774893 5.365847 2.859122 2.057666 41 42 43 44 45 41 C 0.000000 42 C 1.533618 0.000000 43 H 1.094002 2.180444 0.000000 44 H 1.090775 2.185905 1.775256 0.000000 45 H 2.181555 1.090459 2.393427 2.731881 0.000000 46 H 2.177945 1.090123 3.057648 2.404862 1.787692 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): 0.3072973 0.1475088 0.1128708 Leave Link 202 at Tue Mar 13 13:00:54 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 2253.1023335094 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033777513 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.0989557581 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3738 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.30% GePol: Cavity surface area = 416.691 Ang**2 GePol: Cavity volume = 528.729 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090506991 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.0899050590 Hartrees. Leave Link 301 at Tue Mar 13 13:00:54 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= 50863 LenP2D= 107898. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.40D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 13:00:58 2018, MaxMem= 3087007744 cpu: 39.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 13:00:58 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000058 0.000008 -0.000195 Rot= 1.000000 0.000015 -0.000016 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76596423364 Leave Link 401 at Tue Mar 13 13:01:08 2018, MaxMem= 3087007744 cpu: 113.3 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.02D-14 for 2681 822. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2850. Iteration 1 A^-1*A deviation from orthogonality is 8.58D-09 for 3738 3732. Iteration 2 A*A^-1 deviation from unit magnitude is 8.88D-15 for 471. Iteration 2 A*A^-1 deviation from orthogonality is 1.04D-14 for 2056 129. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 878. Iteration 2 A^-1*A deviation from orthogonality is 7.24D-16 for 1821 1820. E= -1556.37762957611 DIIS: error= 3.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37762957611 IErMin= 1 ErrMin= 3.99D-04 ErrMax= 3.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=9.23D-04 OVMax= 2.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 E= -1556.37782096703 Delta-E= -0.000191390915 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37782096703 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.59D-04 DE=-1.91D-04 OVMax= 8.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.92D-06 CP: 1.00D+00 1.16D+00 E= -1556.37783287625 Delta-E= -0.000011909225 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37783287625 IErMin= 3 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 3.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01-0.316D-02 0.102D+01 Coeff: -0.146D-01-0.316D-02 0.102D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=7.93D-05 DE=-1.19D-05 OVMax= 2.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.18D+00 1.17D+00 E= -1556.37783334825 Delta-E= -0.000000471991 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37783334825 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-02-0.113D+00 0.552D+00 0.558D+00 Coeff: 0.340D-02-0.113D+00 0.552D+00 0.558D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.63D-07 MaxDP=4.79D-05 DE=-4.72D-07 OVMax= 7.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 1.00D+00 1.18D+00 1.25D+00 6.42D-01 E= -1556.37783354061 Delta-E= -0.000000192364 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37783354061 IErMin= 5 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-09 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-02-0.421D-01 0.895D-01 0.192D+00 0.757D+00 Coeff: 0.279D-02-0.421D-01 0.895D-01 0.192D+00 0.757D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.28D-05 DE=-1.92D-07 OVMax= 1.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.18D+00 1.27D+00 7.03D-01 8.05D-01 E= -1556.37783354889 Delta-E= -0.000000008278 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37783354889 IErMin= 6 ErrMin= 5.43D-07 ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-10 BMatP= 8.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-03-0.762D-02-0.801D-02 0.318D-01 0.295D+00 0.688D+00 Coeff: 0.840D-03-0.762D-02-0.801D-02 0.318D-01 0.295D+00 0.688D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=7.36D-06 DE=-8.28D-09 OVMax= 6.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 1.18D+00 1.27D+00 7.08D-01 9.01D-01 CP: 8.09D-01 E= -1556.37783354952 Delta-E= -0.000000000634 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37783354952 IErMin= 7 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 8.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-04 0.350D-02-0.199D-01-0.165D-01 0.244D-01 0.343D+00 Coeff-Com: 0.666D+00 Coeff: -0.478D-04 0.350D-02-0.199D-01-0.165D-01 0.244D-01 0.343D+00 Coeff: 0.666D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.51D-06 DE=-6.34D-10 OVMax= 2.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.18D+00 1.27D+00 7.10D-01 9.01D-01 CP: 9.26D-01 7.80D-01 E= -1556.37783354986 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 6.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37783354986 IErMin= 8 ErrMin= 6.71D-08 ErrMax= 6.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-04 0.236D-02-0.947D-02-0.105D-01-0.887D-02 0.120D+00 Coeff-Com: 0.329D+00 0.578D+00 Coeff: -0.865D-04 0.236D-02-0.947D-02-0.105D-01-0.887D-02 0.120D+00 Coeff: 0.329D+00 0.578D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=4.90D-07 DE=-3.42D-10 OVMax= 6.08D-07 Error on total polarization charges = 0.01629 SCF Done: E(RM062X) = -1556.37783355 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0036 KE= 1.550739625431D+03 PE=-8.164984423254D+03 EE= 2.804777059214D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 (included in total energy above) Leave Link 502 at Tue Mar 13 13:19:13 2018, MaxMem= 3087007744 cpu: 12959.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 13:19:13 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 0.40445424D+02 Leave Link 801 at Tue Mar 13 13:19:14 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 13:19:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 13:19:14 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 13:19:14 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 13:19:15 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= 50863 LenP2D= 107898. LDataN: DoStor=T MaxTD1= 7 Len= 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 Tue Mar 13 13:19:40 2018, MaxMem= 3087007744 cpu: 301.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 13:19:40 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 13:24:54 2018, MaxMem= 3087007744 cpu: 3759.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.46644630D+00 6.24146500D-01-9.20284005D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000217402 -0.000118305 0.000070006 2 6 0.000036234 -0.000018646 0.000023289 3 6 -0.000111258 -0.000069708 -0.000122094 4 6 0.000174919 -0.000085198 0.000165381 5 6 -0.000154831 -0.000020665 -0.000114620 6 6 0.000136433 -0.000038079 0.000176385 7 6 -0.000014466 -0.000094059 0.000033015 8 8 0.000225662 -0.000072499 0.000131537 9 14 -0.000142659 0.000214662 0.000238907 10 1 -0.000007852 0.000005716 0.000014301 11 6 0.000127684 0.000019921 -0.000098917 12 6 -0.000020150 -0.000053468 0.000020172 13 6 -0.000091664 0.000035778 0.000028037 14 6 -0.000020831 -0.000032554 -0.000170642 15 6 -0.000066791 0.000093373 0.000060679 16 6 -0.000032992 -0.000152693 -0.000275534 17 6 -0.000084172 -0.000023624 -0.000038753 18 6 -0.000012015 -0.000087141 -0.000248875 19 1 0.000002892 -0.000003044 -0.000018234 20 1 -0.000036435 -0.000000443 0.000024198 21 1 0.000033720 -0.000002955 -0.000045255 22 1 -0.000009558 -0.000001285 0.000000876 23 1 0.000017290 -0.000016989 -0.000027033 24 1 0.000006992 -0.000004432 0.000006620 25 1 -0.000007856 -0.000015606 0.000013536 26 6 0.000110608 0.000050037 -0.000143706 27 6 -0.000022418 0.000035755 -0.000086720 28 1 -0.000003837 -0.000005192 0.000003254 29 1 -0.000043094 0.000000750 -0.000002828 30 1 0.000042022 0.000006739 0.000007849 31 1 -0.000000508 0.000011270 -0.000017972 32 1 0.000017677 0.000006026 -0.000013088 33 1 -0.000011195 0.000002292 -0.000006429 34 1 0.000001754 0.000000756 -0.000009529 35 1 0.000017630 0.000004114 -0.000017409 36 1 -0.000047170 -0.000019502 -0.000001707 37 1 0.000045175 -0.000012650 0.000006924 38 1 -0.000004204 0.000003828 -0.000008126 39 8 -0.000045219 0.000145425 0.000130551 40 8 -0.000100732 0.000101802 0.000117976 41 6 -0.000043566 0.000099803 0.000082011 42 6 -0.000062371 0.000083283 0.000084334 43 1 -0.000003544 0.000008431 0.000004882 44 1 -0.000002024 0.000007595 0.000007097 45 1 -0.000005356 0.000004946 0.000006823 46 1 -0.000005328 0.000006431 0.000008829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275534 RMS 0.000080916 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 13:24:54 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 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 2.308477 -0.178126 0.612043 2 6 2.103726 1.618508 0.652317 3 6 2.949455 2.470884 -0.055968 4 6 1.054542 2.148719 1.396563 5 6 2.748161 3.841917 -0.016334 6 6 0.851663 3.522393 1.432159 7 6 1.697887 4.367383 0.727879 8 8 1.310909 -0.875725 1.469067 9 14 -1.453681 -0.912826 -0.173306 10 1 -0.526048 0.230337 -0.209005 11 6 4.048070 -0.585233 0.969789 12 6 2.355069 -0.727481 -1.132191 13 6 -3.111113 -0.248536 -0.690141 14 6 -4.302653 -0.886459 -0.332062 15 6 -3.189817 0.945414 -1.409987 16 6 -5.532254 -0.349532 -0.684771 17 6 -4.417372 1.484760 -1.772119 18 6 -5.589438 0.836949 -1.406456 19 1 -4.265094 -1.804138 0.244057 20 1 -2.279851 1.470785 -1.682868 21 1 -6.447214 -0.850474 -0.393807 22 1 -4.461077 2.412209 -2.329220 23 1 -6.548898 1.258948 -1.678751 24 1 1.650720 -1.560603 -1.195530 25 1 2.012515 0.046396 -1.818267 26 6 4.374420 -1.673397 -0.058787 27 6 3.800000 -1.183724 -1.392605 28 1 1.540370 5.438104 0.756722 29 1 3.767398 2.068854 -0.644810 30 1 0.404731 1.473032 1.939753 31 1 5.445620 -1.863773 -0.120970 32 1 3.887801 -2.608725 0.231203 33 1 4.396355 -0.339040 -1.746934 34 1 4.679750 0.292174 0.813184 35 1 4.146919 -0.902284 2.007119 36 1 3.407722 4.501187 -0.565910 37 1 0.033137 3.932218 2.010100 38 1 3.839409 -1.954906 -2.161726 39 8 -0.821658 -2.148475 -1.079493 40 8 -1.661036 -1.757038 1.226571 41 6 -0.880132 -3.366028 -0.333957 42 6 -0.934971 -2.985165 1.150603 43 1 -1.773932 -3.923045 -0.630089 44 1 -0.000531 -3.968969 -0.563204 45 1 -1.458985 -3.741676 1.735584 46 1 0.066069 -2.827105 1.552233 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 12.82434 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. Point Number 49 in FORWARD 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 13:24:54 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.312125 -0.180142 0.613033 2 6 0 2.105472 1.616249 0.653229 3 6 0 2.944962 2.468972 -0.062004 4 6 0 1.061169 2.145831 1.404725 5 6 0 2.742311 3.839794 -0.022130 6 6 0 0.857058 3.519307 1.440802 7 6 0 1.697025 4.364672 0.729517 8 8 0 1.317965 -0.878376 1.473498 9 14 0 -1.456264 -0.908645 -0.168671 10 1 0 -0.528441 0.234568 -0.200507 11 6 0 4.053651 -0.584417 0.965151 12 6 0 2.353985 -0.729843 -1.131151 13 6 0 -3.113117 -0.246095 -0.689470 14 6 0 -4.304274 -0.889084 -0.339171 15 6 0 -3.192238 0.949199 -1.407004 16 6 0 -5.533883 -0.355957 -0.697515 17 6 0 -4.419804 1.484910 -1.774540 18 6 0 -5.591460 0.831889 -1.416949 19 1 0 -4.266487 -1.807973 0.235040 20 1 0 -2.282712 1.478295 -1.674074 21 1 0 -6.448569 -0.860993 -0.412829 22 1 0 -4.463856 2.413435 -2.329822 23 1 0 -6.550954 1.250814 -1.693814 24 1 0 1.651705 -1.564882 -1.191689 25 1 0 2.006561 0.042830 -1.816138 26 6 0 4.379208 -1.671176 -0.065150 27 6 0 3.799172 -1.182151 -1.396769 28 1 0 1.538444 5.435227 0.758594 29 1 0 3.758983 2.067313 -0.656529 30 1 0 0.415920 1.469763 1.952853 31 1 0 5.450651 -1.858927 -0.130979 32 1 0 3.895781 -2.607844 0.225847 33 1 0 4.392228 -0.335766 -1.752595 34 1 0 4.682956 0.294455 0.807147 35 1 0 4.156482 -0.901902 2.001964 36 1 0 3.396888 4.499338 -0.577304 37 1 0 0.042359 3.928677 2.024453 38 1 0 3.837966 -1.952788 -2.166472 39 8 0 -0.823013 -2.143575 -1.074942 40 8 0 -1.664483 -1.753523 1.230685 41 6 0 -0.881913 -3.361513 -0.330060 42 6 0 -0.937840 -2.981424 1.154624 43 1 0 -1.775480 -3.918431 -0.627102 44 1 0 -0.002125 -3.964313 -0.558970 45 1 0 -1.461983 -3.738381 1.738905 46 1 0 0.062928 -2.823183 1.556915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808685 0.000000 3 C 2.806058 1.394073 0.000000 4 C 2.757139 1.391320 2.409231 0.000000 5 C 4.092478 2.409529 1.386294 2.780587 0.000000 6 C 4.060584 2.408410 2.778664 1.389028 2.407709 7 C 4.587728 2.779654 2.403650 2.404885 1.390357 8 O 1.488719 2.741561 4.026118 3.035869 5.150417 9 Si 3.916955 4.442586 5.548916 4.259445 6.340124 10 H 2.983731 3.094415 4.132345 2.959148 4.871067 11 C 1.822179 2.955609 3.406966 4.074607 4.718896 12 C 1.829235 2.958026 3.424141 4.046176 4.718295 13 C 5.579795 5.701301 6.668255 5.247059 7.171183 14 C 6.722056 6.953157 7.994047 6.406236 8.492182 15 C 5.971095 5.723220 6.464052 5.237292 6.744797 16 C 7.956651 8.004614 8.959627 7.360236 9.303540 17 C 7.334287 6.963514 7.625020 6.370684 7.740304 18 C 8.222633 8.008971 8.796955 7.344778 8.969100 19 H 6.787552 7.245828 8.389606 6.736813 9.004813 20 H 5.393867 4.969056 5.559567 4.594143 5.792793 21 H 8.846792 8.969103 9.972471 8.290999 10.330650 22 H 7.829493 7.258799 7.748333 6.674156 7.699921 23 H 9.269486 8.976406 9.711805 8.267190 9.790920 24 H 2.368688 3.705296 4.384139 4.567219 5.636294 25 H 2.458447 2.929711 3.137475 3.961104 4.263418 26 C 2.637412 4.061170 4.381540 5.266826 5.749093 27 C 2.693443 3.860331 3.980197 5.140087 5.312864 28 H 5.670286 3.862282 3.383836 3.386060 2.145748 29 H 2.959094 2.157087 1.085089 3.396047 2.139573 30 H 2.848315 2.136602 3.384394 1.083448 3.863897 31 H 3.636236 4.886926 5.001394 6.137102 6.310497 32 H 2.924315 4.607692 5.173101 5.658817 6.554695 33 H 3.153925 3.850663 3.580395 5.217561 4.811656 34 H 2.425646 2.900733 2.916259 4.111208 4.125922 35 H 2.419033 3.516648 4.134070 4.384784 5.346076 36 H 4.948853 3.390306 2.142932 3.863033 1.082445 37 H 4.901667 3.388807 3.861237 2.144895 3.389121 38 H 3.632645 4.867265 4.977771 6.104321 6.273171 39 O 4.066131 5.069405 6.041463 5.300745 7.044193 40 O 4.320930 5.089340 6.383377 4.760718 7.230116 41 C 4.605695 5.888075 6.979353 6.092280 8.067753 42 C 4.324671 5.536401 6.801702 5.508841 7.839469 43 H 5.676377 6.879950 7.962463 6.996440 8.998138 44 H 4.587951 6.087204 7.093620 6.505425 8.290007 45 H 5.307782 6.525143 7.822766 6.411078 8.843420 46 H 3.596592 4.969627 6.239706 5.070577 7.353077 6 7 8 9 10 6 C 0.000000 7 C 1.387844 0.000000 8 O 4.421890 5.309118 0.000000 9 Si 5.248677 6.209496 3.223970 0.000000 10 H 3.924667 4.782823 2.729497 1.472686 0.000000 11 C 5.223504 5.486591 2.798000 5.634699 4.798444 12 C 5.187582 5.463310 2.807063 3.933998 3.178769 13 C 5.871848 6.812500 4.971187 1.858861 2.674073 14 C 7.017233 8.047337 5.907237 2.853176 3.941920 15 C 5.577836 6.335225 5.655020 2.828190 3.010340 16 C 7.773943 8.752530 7.206528 4.148748 5.064601 17 C 6.505572 7.209641 7.004060 4.134064 4.379913 18 C 7.548002 8.379134 7.682437 4.656984 5.241248 19 H 7.488957 8.597065 5.795173 2.978108 4.281899 20 H 4.870968 5.472360 5.331602 2.940534 2.606861 21 H 8.717520 9.744908 7.992345 4.998499 6.024388 22 H 6.614581 7.150058 7.663596 4.975178 4.976839 23 H 8.357662 9.143183 8.745582 5.739790 6.287558 24 H 5.780177 6.233193 2.772345 3.337168 2.995580 25 H 4.900501 5.025385 3.484895 3.951027 3.012187 26 C 6.450933 6.652598 3.516700 5.885992 5.266422 27 C 6.229892 6.301378 3.806193 5.403947 4.708118 28 H 2.144865 1.082627 6.357773 7.076214 5.677917 29 H 3.863709 3.383881 4.378660 6.024378 4.684967 30 H 2.158108 3.393859 2.560707 3.696317 2.656027 31 H 7.245480 7.318698 4.540366 6.972082 6.335385 32 H 6.946361 7.328315 3.345569 5.629148 5.275873 33 H 6.128360 5.959792 4.489231 6.086203 5.191074 34 H 5.043677 5.048611 3.625289 6.331642 5.308259 35 H 5.545105 5.950198 2.887388 6.017859 5.300090 36 H 3.388798 2.148360 6.119437 7.277798 5.808481 37 H 1.082574 2.145896 5.003846 5.518636 4.350023 38 H 7.200143 7.271911 4.555672 5.754157 5.264510 39 O 6.420268 7.208602 3.560767 1.657525 2.550878 40 O 5.848509 6.998801 3.117666 1.647839 2.700261 41 C 7.314755 8.213863 3.776011 2.524379 3.615733 42 C 6.750041 7.815904 3.100508 2.513222 3.513772 43 H 8.156373 9.083419 4.819114 3.061188 4.357119 44 H 7.793705 8.597633 3.923847 3.406459 4.246894 45 H 7.625015 8.755436 3.997272 3.412666 4.518533 46 H 6.393067 7.417555 2.316108 2.991831 3.576045 11 12 13 14 15 11 C 0.000000 12 C 2.702683 0.000000 13 C 7.363069 5.506206 0.000000 14 C 8.464572 6.707086 1.398213 0.000000 15 C 7.777017 5.801368 1.396368 2.399203 0.000000 16 C 9.733317 7.908622 2.423271 1.387290 2.773105 17 C 9.142617 7.155648 2.425116 2.776595 1.388880 18 C 10.035361 8.102517 2.798832 2.404205 2.402109 19 H 8.441258 6.845400 2.150452 1.084205 3.384127 20 H 7.167271 5.164262 2.152334 3.387206 1.085591 21 H 10.595845 8.832789 3.402921 2.145744 3.856018 22 H 9.612069 7.602629 3.404166 3.859377 2.147694 23 H 11.085839 9.139888 3.881775 3.385528 3.384407 24 H 3.373813 1.092773 4.969401 6.054517 5.461753 25 H 3.509927 1.089465 5.250139 6.548018 5.293053 26 C 1.532499 2.474670 7.652160 8.722936 8.123652 27 C 2.449635 1.537433 7.011149 8.177422 7.309075 28 H 6.527254 6.499564 7.484072 8.679825 6.869761 29 H 3.122234 3.165970 7.251117 8.594016 7.080457 30 H 4.292819 4.255049 4.730765 5.753065 4.957663 31 H 2.185746 3.444490 8.732196 9.805228 9.176782 32 H 2.160035 2.783068 7.452537 8.397278 8.096837 33 H 2.750019 2.167007 7.580796 8.827971 7.700305 34 H 1.092431 3.198482 7.956808 9.137018 8.206694 35 H 1.089198 3.618703 7.779522 8.778694 8.309713 36 H 5.353043 5.360851 8.056791 9.402112 7.530503 37 H 6.130301 6.083031 5.895009 6.905850 5.578065 38 H 3.424328 2.183960 7.308343 8.412286 7.643434 39 O 5.511334 3.477803 2.998932 3.772835 3.910083 40 O 5.842463 4.772241 2.838640 3.190642 4.073837 41 C 5.809442 4.247172 3.848801 4.222030 5.007958 42 C 5.540444 4.596793 3.951523 4.235822 5.205194 43 H 6.901426 5.241531 3.908863 3.956595 5.129256 44 H 5.495085 4.042332 4.849788 5.292809 5.919339 45 H 6.400656 5.643593 4.562818 4.529405 5.904569 46 H 4.613906 4.105694 4.666357 5.138904 5.797568 16 17 18 19 20 16 C 0.000000 17 C 2.406231 0.000000 18 C 1.389921 1.388195 0.000000 19 H 2.141097 3.860698 3.384300 0.000000 20 H 3.858532 2.139462 3.381090 4.287148 0.000000 21 H 1.082939 3.387242 2.146798 2.465357 4.941394 22 H 3.388055 1.082791 2.146186 4.943455 2.462088 23 H 2.146803 2.145489 1.082951 4.277318 4.274346 24 H 7.303313 6.819396 7.632738 6.092589 4.997325 25 H 7.633390 6.586311 7.649307 6.854483 4.525330 26 C 10.019933 9.502920 10.368554 8.651987 7.542478 27 C 9.395609 8.649132 9.604204 8.252837 6.644109 28 H 9.256127 7.584358 8.761235 9.297057 6.014683 29 H 9.603712 8.275367 9.462309 8.956612 6.155032 30 H 6.764455 6.105564 6.917446 5.968196 4.520761 31 H 11.101345 10.550280 11.437763 9.724162 8.562890 32 H 9.738694 9.481621 10.224396 8.201372 7.647222 33 H 9.982048 8.998180 10.057341 9.005078 6.917500 34 H 10.347504 9.536379 10.526113 9.210865 7.488555 35 H 10.074146 9.670136 10.474606 8.653866 7.787286 36 H 10.165974 8.462909 9.744003 9.958383 6.525907 37 H 7.540668 6.349429 7.292000 7.394410 5.008935 38 H 9.619733 8.953331 9.860542 8.454016 7.034024 39 O 5.052755 5.156767 5.631025 3.699486 3.950649 40 O 4.543501 5.206786 5.395875 2.786521 4.389132 41 C 5.550605 6.171791 6.398889 3.766719 5.214629 42 C 5.607772 6.375909 6.542975 3.647261 5.449707 43 H 5.178973 6.124145 6.144192 3.376750 5.520696 44 H 6.606040 7.119517 7.414873 4.844073 6.005541 45 H 5.827289 6.955269 6.920936 3.722006 6.287745 46 H 6.518738 7.053591 7.360402 4.639164 5.868904 21 22 23 24 25 21 H 0.000000 22 H 4.282035 0.000000 23 H 2.472072 2.472281 0.000000 24 H 8.168018 7.383931 8.686996 0.000000 25 H 8.618318 6.910133 8.643221 1.760851 0.000000 26 C 10.863610 10.000628 11.430618 2.952907 3.410752 27 C 10.299878 9.059606 10.636385 2.190926 2.211313 28 H 10.237529 7.395752 9.431966 7.267597 5.993858 29 H 10.622075 8.398499 10.394106 4.233186 2.917912 30 H 7.625620 6.560795 7.866604 4.541407 4.332617 31 H 11.944318 11.017505 12.496058 3.955194 4.279976 32 H 10.510232 10.081082 11.300824 2.851851 3.842516 33 H 10.935891 9.290937 11.057755 3.055455 2.416356 34 H 11.257630 9.899233 11.548600 4.079333 3.756066 35 H 10.876581 10.201277 11.530055 4.112526 4.482475 36 H 11.211299 8.319472 10.524214 6.340181 4.829926 37 H 8.426947 6.446832 8.029212 6.566030 5.805863 38 H 10.491906 9.381409 10.881918 2.424956 2.731166 39 O 5.807779 5.966306 6.686868 2.544159 3.651880 40 O 5.136655 6.154448 6.438660 4.111032 5.097704 41 C 6.103041 7.083740 7.434475 3.223275 4.705450 42 C 6.109114 7.326572 7.585018 3.770613 5.161496 43 H 5.588524 7.086546 7.117874 4.195658 5.604394 44 H 7.156018 7.982395 8.448230 2.982072 4.655371 45 H 6.146166 7.963078 7.910326 4.796617 6.242330 46 H 7.080231 7.938556 8.420697 3.415020 4.834173 26 27 28 29 30 26 C 0.000000 27 C 1.532578 0.000000 28 H 7.697367 7.317526 0.000000 29 H 3.835454 3.332955 4.275068 0.000000 30 H 5.444767 5.449680 4.290830 4.282757 0.000000 31 H 1.089758 2.188065 8.324745 4.307355 6.385221 32 H 1.093494 2.162132 8.398325 4.759664 5.631950 33 H 2.151966 1.093021 6.910464 2.716091 5.727242 34 H 2.171835 2.796191 6.026429 2.477720 4.571825 35 H 2.216833 3.428935 6.968450 4.005226 4.429336 36 H 6.269170 5.754362 2.472717 2.460108 4.946331 37 H 7.384650 7.206870 2.471915 4.946274 2.488158 38 H 2.188104 1.089876 8.272036 4.295042 6.355556 39 O 5.320333 4.732072 8.147182 6.237094 4.874290 40 O 6.181599 6.089459 7.884145 6.897416 3.903738 41 C 5.532342 5.272574 9.188358 7.149591 5.498844 42 C 5.610312 5.673295 8.782302 7.129528 4.720476 43 H 6.576179 6.257504 10.019639 8.152317 6.363256 44 H 4.969750 4.784578 9.615648 7.108865 6.001099 45 H 6.453485 6.636755 9.701477 8.167171 5.540492 46 H 4.752735 5.037535 8.427088 6.517447 4.325593 31 32 33 34 35 31 H 0.000000 32 H 1.762334 0.000000 33 H 2.463720 3.053364 0.000000 34 H 2.471131 3.062825 2.652165 0.000000 35 H 2.672118 2.476448 3.804313 1.770885 0.000000 36 H 6.696617 7.169797 5.074470 4.609958 6.033490 37 H 8.209255 7.798074 7.167491 6.018682 6.345156 38 H 2.598614 2.481054 1.758767 3.821848 4.310646 39 O 6.350665 4.916768 5.561126 6.308878 5.983684 40 O 7.245024 5.714552 6.898822 6.683081 5.933276 41 C 6.511433 4.868614 6.244622 6.754783 6.072351 42 C 6.612533 4.936201 6.622768 6.515019 5.567272 43 H 7.530250 5.882887 7.221000 7.843269 7.155390 44 H 5.860767 4.201144 5.822493 6.477141 5.764612 45 H 7.403602 5.680941 7.618408 7.408928 6.299362 46 H 5.727681 4.063112 5.990237 5.623742 4.543850 36 37 38 39 40 36 H 0.000000 37 H 4.283417 0.000000 38 H 6.659575 8.158561 0.000000 39 O 7.885652 6.872217 4.790883 0.000000 40 O 8.245276 5.985881 6.469724 2.485182 0.000000 41 C 8.953337 7.716533 5.256821 1.428877 2.373599 42 C 8.817667 7.033270 5.907292 2.384563 1.428823 43 H 9.880016 8.480117 6.143630 2.063460 2.854911 44 H 9.120691 8.305139 4.623482 2.062806 3.294524 45 H 9.840400 7.818463 6.821273 3.296881 2.058872 46 H 8.324032 6.768060 5.373277 2.858921 2.057802 41 42 43 44 45 41 C 0.000000 42 C 1.533586 0.000000 43 H 1.094008 2.180406 0.000000 44 H 1.090777 2.185873 1.775257 0.000000 45 H 2.181543 1.090456 2.393468 2.731750 0.000000 46 H 2.177889 1.090144 3.057653 2.404865 1.787753 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): 0.3075025 0.1472997 0.1128440 Leave Link 202 at Tue Mar 13 13:24:55 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 2252.7965145743 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033757115 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.7931388628 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3739 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 = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.40% GePol: Cavity surface area = 416.753 Ang**2 GePol: Cavity volume = 528.880 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090556695 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.7840831934 Hartrees. Leave Link 301 at Tue Mar 13 13:24:55 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= 50862 LenP2D= 107890. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 13:24:58 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 13:24:59 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000057 0.000009 -0.000187 Rot= 1.000000 0.000016 -0.000012 -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= -1555.76605160729 Leave Link 401 at Tue Mar 13 13:25:09 2018, MaxMem= 3087007744 cpu: 116.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 6.32D-15 for 2739 959. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 4.49D-11 for 2410 2276. E= -1556.37769702068 DIIS: error= 4.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37769702068 IErMin= 1 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=8.99D-04 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 E= -1556.37789026014 Delta-E= -0.000193239456 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37789026014 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.63D-04 DE=-1.93D-04 OVMax= 8.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 1.00D+00 1.16D+00 E= -1556.37790235712 Delta-E= -0.000012096979 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37790235712 IErMin= 3 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01-0.164D-01 0.103D+01 Coeff: -0.133D-01-0.164D-01 0.103D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=7.21D-05 DE=-1.21D-05 OVMax= 2.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.18D+00 1.18D+00 E= -1556.37790284324 Delta-E= -0.000000486124 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37790284324 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-02-0.114D+00 0.553D+00 0.557D+00 Coeff: 0.348D-02-0.114D+00 0.553D+00 0.557D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.52D-07 MaxDP=4.81D-05 DE=-4.86D-07 OVMax= 6.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 1.18D+00 1.26D+00 6.35D-01 E= -1556.37790302405 Delta-E= -0.000000180806 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37790302405 IErMin= 5 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-09 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.410D-01 0.848D-01 0.192D+00 0.761D+00 Coeff: 0.276D-02-0.410D-01 0.848D-01 0.192D+00 0.761D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=9.93D-06 DE=-1.81D-07 OVMax= 1.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.87D-08 CP: 1.00D+00 1.19D+00 1.28D+00 6.98D-01 8.33D-01 E= -1556.37790303213 Delta-E= -0.000000008082 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37790303213 IErMin= 6 ErrMin= 4.74D-07 ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-10 BMatP= 7.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-03-0.650D-02-0.102D-01 0.292D-01 0.279D+00 0.708D+00 Coeff: 0.764D-03-0.650D-02-0.102D-01 0.292D-01 0.279D+00 0.708D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=6.27D-06 DE=-8.08D-09 OVMax= 5.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.19D+00 1.28D+00 7.03D-01 9.18D-01 CP: 8.34D-01 E= -1556.37790303268 Delta-E= -0.000000000545 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37790303268 IErMin= 7 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 7.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-04 0.365D-02-0.198D-01-0.166D-01 0.202D-01 0.354D+00 Coeff-Com: 0.658D+00 Coeff: -0.643D-04 0.365D-02-0.198D-01-0.166D-01 0.202D-01 0.354D+00 Coeff: 0.658D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=2.55D-06 DE=-5.45D-10 OVMax= 2.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.19D+00 1.28D+00 7.04D-01 9.19D-01 CP: 9.55D-01 7.65D-01 E= -1556.37790303294 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37790303294 IErMin= 8 ErrMin= 7.21D-08 ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-04 0.237D-02-0.951D-02-0.105D-01-0.862D-02 0.131D+00 Coeff-Com: 0.334D+00 0.562D+00 Coeff: -0.870D-04 0.237D-02-0.951D-02-0.105D-01-0.862D-02 0.131D+00 Coeff: 0.334D+00 0.562D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=5.82D-07 DE=-2.67D-10 OVMax= 6.32D-07 Error on total polarization charges = 0.01629 SCF Done: E(RM062X) = -1556.37790303 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0036 KE= 1.550738878901D+03 PE=-8.164368877573D+03 EE= 2.804468012446D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 (included in total energy above) Leave Link 502 at Tue Mar 13 13:43:15 2018, MaxMem= 3087007744 cpu: 12969.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 13:43:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.41412657D+02 Leave Link 801 at Tue Mar 13 13:43:16 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 13:43:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 13:43:16 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 13:43:16 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 13:43:16 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= 50862 LenP2D= 107890. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 286 Leave Link 701 at Tue Mar 13 13:43:41 2018, MaxMem= 3087007744 cpu: 300.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 13:43:42 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 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 13:48:56 2018, MaxMem= 3087007744 cpu: 3763.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.45949085D+00 6.23528988D-01-9.28844849D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000190737 -0.000113139 0.000051051 2 6 0.000026489 -0.000016450 0.000021405 3 6 -0.000110791 -0.000068982 -0.000117308 4 6 0.000168002 -0.000083076 0.000154179 5 6 -0.000153196 -0.000017849 -0.000104500 6 6 0.000131015 -0.000034278 0.000170354 7 6 -0.000008955 -0.000091360 0.000033470 8 8 0.000199773 -0.000073980 0.000111075 9 14 -0.000127022 0.000207236 0.000233110 10 1 -0.000007652 0.000005582 0.000013633 11 6 0.000113012 0.000015834 -0.000094148 12 6 -0.000018889 -0.000047095 0.000011914 13 6 -0.000085911 0.000030532 0.000026435 14 6 -0.000009794 -0.000032926 -0.000167399 15 6 -0.000059274 0.000088361 0.000059958 16 6 -0.000025055 -0.000148644 -0.000267028 17 6 -0.000079968 -0.000024066 -0.000033451 18 6 -0.000001839 -0.000082736 -0.000238176 19 1 0.000003943 -0.000002550 -0.000018491 20 1 -0.000037277 -0.000001989 0.000024448 21 1 0.000035678 -0.000001292 -0.000044335 22 1 -0.000009463 -0.000001870 0.000001797 23 1 0.000017344 -0.000015718 -0.000025815 24 1 0.000006372 -0.000004138 0.000005192 25 1 -0.000006778 -0.000014462 0.000011960 26 6 0.000098712 0.000047459 -0.000136543 27 6 -0.000021702 0.000036907 -0.000084504 28 1 -0.000002846 -0.000004424 0.000003365 29 1 -0.000044964 0.000001326 -0.000001103 30 1 0.000040384 0.000006653 0.000006812 31 1 -0.000000279 0.000010552 -0.000016494 32 1 0.000015614 0.000005185 -0.000012586 33 1 -0.000009739 0.000003077 -0.000005733 34 1 0.000001662 0.000000934 -0.000008638 35 1 0.000015646 0.000003243 -0.000015465 36 1 -0.000046078 -0.000018512 -0.000000316 37 1 0.000045896 -0.000012881 0.000005128 38 1 -0.000004073 0.000004263 -0.000008118 39 8 -0.000031203 0.000139224 0.000134286 40 8 -0.000095032 0.000102670 0.000116545 41 6 -0.000034877 0.000096194 0.000086445 42 6 -0.000062703 0.000080751 0.000088358 43 1 -0.000002285 0.000008052 0.000004927 44 1 -0.000001151 0.000007340 0.000008030 45 1 -0.000005928 0.000004783 0.000006811 46 1 -0.000005557 0.000006260 0.000009462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267028 RMS 0.000076838 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 13:48:56 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 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 2.312125 -0.180142 0.613033 2 6 2.105472 1.616249 0.653229 3 6 2.944962 2.468972 -0.062004 4 6 1.061169 2.145831 1.404725 5 6 2.742311 3.839794 -0.022130 6 6 0.857058 3.519307 1.440802 7 6 1.697025 4.364672 0.729517 8 8 1.317965 -0.878376 1.473498 9 14 -1.456264 -0.908645 -0.168671 10 1 -0.528441 0.234568 -0.200507 11 6 4.053651 -0.584417 0.965151 12 6 2.353985 -0.729843 -1.131151 13 6 -3.113117 -0.246095 -0.689470 14 6 -4.304274 -0.889084 -0.339171 15 6 -3.192238 0.949199 -1.407004 16 6 -5.533883 -0.355957 -0.697515 17 6 -4.419804 1.484910 -1.774540 18 6 -5.591460 0.831889 -1.416949 19 1 -4.266487 -1.807973 0.235040 20 1 -2.282712 1.478295 -1.674074 21 1 -6.448569 -0.860993 -0.412829 22 1 -4.463856 2.413435 -2.329822 23 1 -6.550954 1.250814 -1.693814 24 1 1.651705 -1.564882 -1.191689 25 1 2.006561 0.042830 -1.816138 26 6 4.379208 -1.671176 -0.065150 27 6 3.799172 -1.182151 -1.396769 28 1 1.538444 5.435227 0.758594 29 1 3.758983 2.067313 -0.656529 30 1 0.415920 1.469763 1.952853 31 1 5.450651 -1.858927 -0.130979 32 1 3.895781 -2.607844 0.225847 33 1 4.392228 -0.335766 -1.752595 34 1 4.682956 0.294455 0.807147 35 1 4.156482 -0.901902 2.001964 36 1 3.396888 4.499338 -0.577304 37 1 0.042359 3.928677 2.024453 38 1 3.837966 -1.952788 -2.166472 39 8 -0.823013 -2.143575 -1.074942 40 8 -1.664483 -1.753523 1.230685 41 6 -0.881913 -3.361513 -0.330060 42 6 -0.937840 -2.981424 1.154624 43 1 -1.775480 -3.918431 -0.627102 44 1 -0.002125 -3.964313 -0.558970 45 1 -1.461983 -3.738381 1.738905 46 1 0.062928 -2.823183 1.556915 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 13.09338 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. Point Number 50 in FORWARD 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 13:48:56 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.315462 -0.182190 0.613752 2 6 0 2.106968 1.613959 0.654032 3 6 0 2.940209 2.466994 -0.068090 4 6 0 1.067705 2.142963 1.412856 5 6 0 2.736358 3.837623 -0.027815 6 6 0 0.862522 3.516261 1.449570 7 6 0 1.696235 4.361966 0.731362 8 8 0 1.324569 -0.881152 1.477395 9 14 0 -1.458650 -0.904403 -0.163922 10 1 0 -0.530854 0.239008 -0.192044 11 6 0 4.058808 -0.583728 0.960539 12 6 0 2.352923 -0.732031 -1.130423 13 6 0 -3.114917 -0.243743 -0.688870 14 6 0 -4.305611 -0.891870 -0.346480 15 6 0 -3.194500 0.952972 -1.403943 16 6 0 -5.535191 -0.362537 -0.710441 17 6 0 -4.422043 1.485061 -1.776862 18 6 0 -5.593204 0.826764 -1.427464 19 1 0 -4.267556 -1.812023 0.225723 20 1 0 -2.285470 1.485855 -1.665086 21 1 0 -6.449541 -0.871711 -0.432119 22 1 0 -4.466477 2.414729 -2.330199 23 1 0 -6.552704 1.242631 -1.708871 24 1 0 1.652733 -1.568968 -1.188392 25 1 0 2.000779 0.039510 -1.814277 26 6 0 4.383717 -1.668979 -0.071545 27 6 0 3.798382 -1.180403 -1.401001 28 1 0 1.536717 5.432371 0.760804 29 1 0 3.750158 2.065645 -0.668382 30 1 0 0.427000 1.466551 1.965867 31 1 0 5.455387 -1.854158 -0.140820 32 1 0 3.903375 -2.606991 0.220229 33 1 0 4.388239 -0.332284 -1.758040 34 1 0 4.685795 0.296596 0.801355 35 1 0 4.165408 -0.901756 1.996808 36 1 0 3.385938 4.497415 -0.588536 37 1 0 0.051776 3.925218 2.038996 38 1 0 3.836701 -1.950377 -2.171395 39 8 0 -0.823955 -2.138663 -1.070048 40 8 0 -1.667927 -1.749818 1.234958 41 6 0 -0.883381 -3.356939 -0.325763 42 6 0 -0.940862 -2.977586 1.159031 43 1 0 -1.776574 -3.913856 -0.623953 44 1 0 -0.003282 -3.959528 -0.554044 45 1 0 -1.465444 -3.734923 1.742422 46 1 0 0.059512 -2.819324 1.562330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808658 0.000000 3 C 2.805956 1.394065 0.000000 4 C 2.757137 1.391305 2.409247 0.000000 5 C 4.092390 2.409508 1.386291 2.780613 0.000000 6 C 4.060562 2.408376 2.778675 1.389026 2.407738 7 C 4.587660 2.779608 2.403646 2.404882 1.390374 8 O 1.488724 2.741470 4.026028 3.035691 5.150306 9 Si 3.920496 4.441264 5.543055 4.260885 6.332727 10 H 2.988014 3.092643 4.126447 2.959078 4.863299 11 C 1.822292 2.955242 3.408261 4.072607 4.719540 12 C 1.829173 2.957776 3.421581 4.047919 4.716408 13 C 5.584768 5.702853 6.663184 5.254327 7.164633 14 C 6.727875 6.957109 7.991331 6.417009 8.488756 15 C 5.976568 5.725183 6.458437 5.245648 6.737211 16 C 7.963590 8.010675 8.958307 7.374562 9.301927 17 C 7.340895 6.968059 7.621473 6.383140 7.735401 18 C 8.229918 8.015295 8.795305 7.359858 8.966933 19 H 6.792868 7.249508 8.387383 6.746571 9.002089 20 H 5.398524 4.968726 5.551644 4.598837 5.781888 21 H 8.854071 8.976198 9.972305 8.306695 10.330636 22 H 7.836168 7.263405 7.744602 6.686665 7.694572 23 H 9.277342 8.983937 9.711160 8.284106 9.790129 24 H 2.368561 3.705655 4.381969 4.570250 5.634928 25 H 2.458353 2.929628 3.134386 3.963526 4.261243 26 C 2.637773 4.060508 4.380639 5.265955 5.747901 27 C 2.693456 3.859080 3.977011 5.139957 5.309814 28 H 5.670217 3.862234 3.383831 3.386051 2.145758 29 H 2.958881 2.157051 1.085103 3.396040 2.139632 30 H 2.848307 2.136570 3.384389 1.083447 3.863921 31 H 3.636479 4.885850 5.000376 6.135360 6.308903 32 H 2.925062 4.607785 5.172634 5.659104 6.554122 33 H 3.153463 3.848396 3.576127 5.216070 4.807340 34 H 2.425471 2.899569 2.917813 4.107747 4.126342 35 H 2.419281 3.516965 4.136834 4.382588 5.348177 36 H 4.948748 3.390288 2.142929 3.863058 1.082445 37 H 4.901673 3.388784 3.861253 2.144899 3.389153 38 H 3.632863 4.866159 4.974008 6.104886 6.269500 39 O 4.064346 5.064083 6.031991 5.298633 7.034065 40 O 4.325592 5.089431 6.380780 4.761205 7.225775 41 C 4.603729 5.883198 6.971688 6.089209 8.059343 42 C 4.326108 5.534128 6.797940 5.506250 7.834387 43 H 5.674681 6.875456 7.954387 6.994539 8.989292 44 H 4.583514 6.080819 7.085229 6.500470 8.281190 45 H 5.309526 6.523593 7.819943 6.408979 8.839250 46 H 3.597720 4.967000 6.237134 5.065875 7.349083 6 7 8 9 10 6 C 0.000000 7 C 1.387846 0.000000 8 O 4.421708 5.308953 0.000000 9 Si 5.247234 6.203988 3.231218 0.000000 10 H 3.921324 4.776127 2.735759 1.472748 0.000000 11 C 5.221618 5.485814 2.798511 5.639999 4.803159 12 C 5.188992 5.463175 2.807217 3.935979 3.184280 13 C 5.876273 6.810052 4.980767 1.858834 2.675308 14 C 7.026166 8.049018 5.918239 2.852835 3.943542 15 C 5.583226 6.332460 5.664636 2.828545 3.012217 16 C 7.787262 8.757468 7.218857 4.148553 5.066950 17 C 6.516308 7.211179 7.015177 4.134346 4.382426 18 C 7.562216 8.384158 7.694853 4.657039 5.243959 19 H 7.497074 8.598873 5.805607 2.977508 4.283014 20 H 4.871703 5.465250 5.339503 2.941166 2.608287 21 H 8.732772 9.751858 8.005193 4.998199 6.026790 22 H 6.625576 7.151497 7.674426 4.975582 4.979418 23 H 8.374409 9.150409 8.758663 5.739861 6.290525 24 H 5.782977 6.234045 2.772581 3.342438 3.004918 25 H 4.902665 5.025600 3.484249 3.947441 3.013404 26 C 6.449753 6.651279 3.518277 5.892908 5.273323 27 C 6.229260 6.299511 3.807160 5.407673 4.713659 28 H 2.144858 1.082626 6.357600 7.069798 5.670431 29 H 3.863735 3.383928 4.378522 6.017254 4.678735 30 H 2.158136 3.393875 2.560457 3.703120 2.661001 31 H 7.243282 7.316564 4.541918 6.979003 6.341848 32 H 6.946386 7.327966 3.348018 5.638944 5.285079 33 H 6.126234 5.956509 4.489474 6.087253 5.193861 34 H 5.040222 5.046741 3.625184 6.334695 5.310704 35 H 5.543229 5.950204 2.888006 6.024848 5.305402 36 H 3.388830 2.148388 6.119338 7.268422 5.799353 37 H 1.082579 2.145903 5.003658 5.519010 4.348005 38 H 7.200087 7.270025 4.557161 5.758885 5.271316 39 O 6.416451 7.201014 3.561875 1.657498 2.551493 40 O 5.846436 6.994647 3.125442 1.647844 2.699018 41 C 7.310326 8.206913 3.775705 2.524294 3.615659 42 C 6.745861 7.810646 3.102993 2.513245 3.512832 43 H 8.152973 9.076702 4.819756 3.060966 4.357137 44 H 7.787907 8.589987 3.919991 3.406476 4.247008 45 H 7.621342 8.750890 3.999803 3.412629 4.517494 46 H 6.387266 7.412172 2.316051 2.991936 3.574878 11 12 13 14 15 11 C 0.000000 12 C 2.702620 0.000000 13 C 7.368750 5.507329 0.000000 14 C 8.471526 6.706429 1.398231 0.000000 15 C 7.782203 5.804132 1.396349 2.399216 0.000000 16 C 9.740940 7.907924 2.423283 1.387274 2.773147 17 C 9.148666 7.157762 2.425092 2.776572 1.388903 18 C 10.042578 8.103025 2.798823 2.404190 2.402137 19 H 8.448491 6.843703 2.150479 1.084226 3.384149 20 H 7.171258 5.169099 2.152322 3.387221 1.085585 21 H 10.604142 8.831224 3.402937 2.145735 3.856061 22 H 9.617702 7.605641 3.404137 3.859355 2.147699 23 H 11.093490 9.140246 3.881764 3.385504 3.384438 24 H 3.373099 1.092744 4.973554 6.055505 5.468300 25 H 3.510487 1.089467 5.245676 6.541593 5.290908 26 C 1.532493 2.474513 7.657800 8.728339 8.128916 27 C 2.449636 1.537401 7.012715 8.177406 7.311067 28 H 6.526429 6.499444 7.480477 8.680720 6.865534 29 H 3.125352 3.161129 7.243132 8.587545 7.071588 30 H 4.290029 4.257928 4.745304 5.771196 4.973393 31 H 2.185730 3.444381 8.737500 9.810472 9.181285 32 H 2.160050 2.782739 7.461088 8.405370 8.105004 33 H 2.749986 2.167074 7.579467 8.825455 7.699039 34 H 1.092439 3.198770 7.960141 9.141956 8.209337 35 H 1.089201 3.618491 7.787746 8.789155 8.317052 36 H 5.354474 5.357972 8.046724 9.394834 7.518652 37 H 6.127802 6.085266 5.903342 6.919657 5.588057 38 H 3.424335 2.183938 7.309958 8.411183 7.645666 39 O 5.512030 3.474883 2.997420 3.768285 3.910137 40 O 5.850689 4.774741 2.839570 3.192866 4.074223 41 C 5.811240 4.243971 3.847543 4.217659 5.007901 42 C 5.546769 4.597079 3.951602 4.235364 5.205478 43 H 6.903047 5.237678 3.907059 3.950369 5.128832 44 H 5.494594 4.037407 4.848454 5.288065 5.919362 45 H 6.407709 5.643627 4.562925 4.529129 5.904710 46 H 4.621084 4.107000 4.666746 5.139350 5.798067 16 17 18 19 20 16 C 0.000000 17 C 2.406236 0.000000 18 C 1.389937 1.388182 0.000000 19 H 2.141101 3.860697 3.384313 0.000000 20 H 3.858573 2.139495 3.381119 4.287170 0.000000 21 H 1.082939 3.387249 2.146822 2.465360 4.941438 22 H 3.388063 1.082792 2.146177 4.943455 2.462107 23 H 2.146802 2.145486 1.082948 4.277320 4.274384 24 H 7.304120 6.824683 7.635463 6.091685 5.006858 25 H 7.626987 6.583590 7.644473 6.847029 4.526158 26 C 10.024955 9.507759 10.373341 8.657560 7.547874 27 C 9.394752 8.649934 9.603713 8.252547 6.647702 28 H 9.260530 7.584710 8.765609 9.298234 6.005751 29 H 9.597684 8.267447 9.455656 8.950948 6.144785 30 H 6.786450 6.125486 6.940236 5.984647 4.532294 31 H 11.105954 10.554177 11.441772 9.729941 8.567377 32 H 9.746294 9.489249 10.231841 8.209514 7.655561 33 H 9.978620 8.995787 10.053948 9.002652 6.917563 34 H 10.353190 9.540040 10.531217 9.216297 7.489740 35 H 10.085711 9.678936 10.485415 8.664884 7.792559 36 H 10.159751 8.452867 9.736655 9.952286 6.511016 37 H 7.560321 6.366333 7.313177 7.406790 5.013326 38 H 9.617068 8.953477 9.858451 8.452473 7.038823 39 O 5.047741 5.155308 5.627365 3.693793 3.953129 40 O 4.545862 5.207750 5.397691 2.789354 4.388758 41 C 5.545607 6.170315 6.395275 3.760790 5.216541 42 C 5.607252 6.375995 6.542731 3.646436 5.450313 43 H 5.171707 6.121766 6.138874 3.368181 5.522664 44 H 6.600365 7.117885 7.410714 4.837752 6.007911 45 H 5.826866 6.955219 6.920663 3.721525 6.288090 46 H 6.519355 7.054238 7.361115 4.639471 5.869388 21 22 23 24 25 21 H 0.000000 22 H 4.282049 0.000000 23 H 2.472080 2.472288 0.000000 24 H 8.167311 7.390419 8.689372 0.000000 25 H 8.610958 6.908924 8.638327 1.760701 0.000000 26 C 10.868538 10.005205 11.435192 2.952223 3.410930 27 C 10.298250 9.060700 10.635359 2.190889 2.211416 28 H 10.244259 7.395864 9.438854 7.268532 5.994109 29 H 10.616861 8.390267 10.387923 4.228476 2.911809 30 H 7.648831 6.580375 7.891141 4.546003 4.336210 31 H 11.948948 11.020896 12.499726 3.954607 4.280275 32 H 10.517586 10.088448 11.307989 2.850806 3.842272 33 H 10.931904 9.288673 11.053824 3.055631 2.416891 34 H 11.264196 9.902384 11.554224 4.079079 3.757251 35 H 10.889340 10.209383 11.541593 4.111472 4.482853 36 H 11.206633 8.308513 10.517860 6.337572 4.826389 37 H 8.448909 6.464213 8.053691 6.570021 5.809049 38 H 10.487868 9.382011 10.878832 2.425177 2.730896 39 O 5.801667 5.965679 6.682800 2.544119 3.643821 40 O 5.139460 6.155135 6.440647 4.114865 5.094991 41 C 6.096704 7.082972 7.430360 3.220690 4.697863 42 C 6.108356 7.326783 7.584713 3.771118 5.157197 43 H 5.579254 7.085044 7.111809 4.192522 5.595924 44 H 7.148687 7.981603 8.443400 2.976501 4.647230 45 H 6.145554 7.963081 7.909974 4.796255 6.237881 46 H 7.080875 7.939248 8.421498 3.415877 4.831451 26 27 28 29 30 26 C 0.000000 27 C 1.532572 0.000000 28 H 7.695932 7.315552 0.000000 29 H 3.834713 3.328045 4.275130 0.000000 30 H 5.444098 5.450539 4.290848 4.282704 0.000000 31 H 1.089756 2.188074 8.322403 4.307085 6.383565 32 H 1.093494 2.162074 8.397894 4.758848 5.632599 33 H 2.151985 1.093030 6.907025 2.710086 5.726666 34 H 2.171794 2.796319 6.024493 2.482957 4.567518 35 H 2.216838 3.428915 6.968420 4.010129 4.425554 36 H 6.267954 5.750463 2.472747 2.460190 4.946354 37 H 7.383436 7.206802 2.471908 4.946305 2.488209 38 H 2.188100 1.089878 8.269986 4.288936 6.357546 39 O 5.323293 4.732208 8.139124 6.225757 4.876395 40 O 6.191597 6.095330 7.878985 6.894643 3.907425 41 C 5.536800 5.273742 9.180930 7.140833 5.498611 42 C 5.619422 5.678386 8.776352 7.125958 4.719362 43 H 6.579803 6.257452 10.012363 8.142553 6.364879 44 H 4.972442 4.784718 9.607715 7.099584 5.998118 45 H 6.463071 6.641878 9.696176 8.164623 5.539549 46 H 4.763569 5.044457 8.421107 6.516123 4.320488 31 32 33 34 35 31 H 0.000000 32 H 1.762344 0.000000 33 H 2.463799 3.053348 0.000000 34 H 2.470973 3.062794 2.652269 0.000000 35 H 2.672184 2.476433 3.804318 1.770864 0.000000 36 H 6.695188 7.168991 5.069353 4.611757 6.036772 37 H 8.206814 7.798236 7.165802 6.014381 6.342194 38 H 2.598583 2.481019 1.758772 3.821922 4.310634 39 O 6.354096 4.922580 5.559074 6.307930 5.985757 40 O 7.255705 5.727462 6.902506 6.689215 5.943687 41 C 6.517096 4.875814 6.244192 6.755327 6.075568 42 C 6.622967 4.948264 6.626179 6.519775 5.575385 43 H 7.535054 5.889173 7.219331 7.843572 7.158791 44 H 5.865186 4.206046 5.821680 6.476043 5.764962 45 H 7.414970 5.693287 7.622125 7.414614 6.308569 46 H 5.740012 4.076960 5.995674 5.629435 4.552386 36 37 38 39 40 36 H 0.000000 37 H 4.283452 0.000000 38 H 6.654521 8.159391 0.000000 39 O 7.873536 6.870496 4.792716 0.000000 40 O 8.239818 5.984137 6.476449 2.485265 0.000000 41 C 8.943546 7.713392 5.259653 1.428877 2.373647 42 C 8.811970 7.029109 5.913713 2.384587 1.428917 43 H 9.869259 8.478517 6.144810 2.063443 2.854894 44 H 9.110866 8.300368 4.625795 2.062841 3.294600 45 H 9.835683 7.814582 6.827541 3.296899 2.058923 46 H 8.320216 6.761370 5.381722 2.858885 2.057926 41 42 43 44 45 41 C 0.000000 42 C 1.533567 0.000000 43 H 1.094014 2.180379 0.000000 44 H 1.090779 2.185839 1.775257 0.000000 45 H 2.181527 1.090455 2.393439 2.731688 0.000000 46 H 2.177837 1.090157 3.057621 2.404796 1.787805 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): 0.3077086 0.1471064 0.1128275 Leave Link 202 at Tue Mar 13 13:48:57 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2252.5461474600 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033738282 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.5427736317 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3745 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 = 213 GePol: Fraction of low-weight points (<1% of avg) = 5.69% GePol: Cavity surface area = 416.808 Ang**2 GePol: Cavity volume = 529.017 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090599536 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.5337136781 Hartrees. Leave Link 301 at Tue Mar 13 13:48:57 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= 50866 LenP2D= 107893. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 13:49:01 2018, MaxMem= 3087007744 cpu: 40.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 13:49:01 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000056 0.000012 -0.000178 Rot= 1.000000 0.000018 -0.000009 -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= -1555.76613069788 Leave Link 401 at Tue Mar 13 13:49:10 2018, MaxMem= 3087007744 cpu: 113.4 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 7.69D-15 for 2014 20. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3676. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-12 for 3745 3739. E= -1556.37776188261 DIIS: error= 4.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37776188261 IErMin= 1 ErrMin= 4.09D-04 ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=8.73D-04 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 E= -1556.37795631177 Delta-E= -0.000194429152 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37795631177 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.66D-04 DE=-1.94D-04 OVMax= 8.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.87D-06 CP: 1.00D+00 1.16D+00 E= -1556.37796854433 Delta-E= -0.000012232564 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37796854433 IErMin= 3 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 3.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01-0.263D-01 0.104D+01 Coeff: -0.124D-01-0.263D-01 0.104D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=7.09D-05 DE=-1.22D-05 OVMax= 2.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.18D+00 1.19D+00 E= -1556.37796904283 Delta-E= -0.000000498496 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37796904283 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-02-0.114D+00 0.552D+00 0.559D+00 Coeff: 0.354D-02-0.114D+00 0.552D+00 0.559D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.41D-07 MaxDP=4.82D-05 DE=-4.98D-07 OVMax= 7.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 1.19D+00 1.27D+00 6.32D-01 E= -1556.37796921296 Delta-E= -0.000000170132 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37796921296 IErMin= 5 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.402D-01 0.814D-01 0.193D+00 0.763D+00 Coeff: 0.273D-02-0.402D-01 0.814D-01 0.193D+00 0.763D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=7.51D-06 DE=-1.70D-07 OVMax= 1.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.34D-08 CP: 1.00D+00 1.19D+00 1.28D+00 6.95D-01 8.60D-01 E= -1556.37796922097 Delta-E= -0.000000008017 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37796922097 IErMin= 6 ErrMin= 4.10D-07 ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-10 BMatP= 7.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-03-0.515D-02-0.129D-01 0.250D-01 0.258D+00 0.735D+00 Coeff: 0.673D-03-0.515D-02-0.129D-01 0.250D-01 0.258D+00 0.735D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=4.68D-06 DE=-8.02D-09 OVMax= 4.58D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.47D-08 CP: 1.00D+00 1.19D+00 1.29D+00 7.01D-01 9.33D-01 CP: 8.74D-01 E= -1556.37796922128 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37796922128 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 6.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-04 0.377D-02-0.194D-01-0.169D-01 0.146D-01 0.358D+00 Coeff-Com: 0.660D+00 Coeff: -0.817D-04 0.377D-02-0.194D-01-0.169D-01 0.146D-01 0.358D+00 Coeff: 0.660D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=2.34D-06 DE=-3.02D-10 OVMax= 2.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.19D+00 1.29D+00 7.02D-01 9.35D-01 CP: 9.91D-01 7.63D-01 E= -1556.37796922146 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37796922146 IErMin= 8 ErrMin= 7.77D-08 ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-04 0.235D-02-0.947D-02-0.104D-01-0.837D-02 0.140D+00 Coeff-Com: 0.345D+00 0.541D+00 Coeff: -0.868D-04 0.235D-02-0.947D-02-0.104D-01-0.837D-02 0.140D+00 Coeff: 0.345D+00 0.541D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=6.83D-07 DE=-1.84D-10 OVMax= 6.64D-07 Error on total polarization charges = 0.01628 SCF Done: E(RM062X) = -1556.37796922 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0036 KE= 1.550738237915D+03 PE=-8.163864749655D+03 EE= 2.804214828840D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 14:07:11 2018, MaxMem= 3087007744 cpu: 12896.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 14:07:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.42415944D+02 Leave Link 801 at Tue Mar 13 14:07:12 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 14:07:12 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 Tue Mar 13 14:07:12 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 14:07:12 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 14:07:12 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= 50866 LenP2D= 107893. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 286 Leave Link 701 at Tue Mar 13 14:07:38 2018, MaxMem= 3087007744 cpu: 301.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 14:07:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 14:12:52 2018, MaxMem= 3087007744 cpu: 3764.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.45311079D+00 6.22992858D-01-9.36803092D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000166162 -0.000108521 0.000033807 2 6 0.000017730 -0.000014500 0.000020268 3 6 -0.000110378 -0.000068737 -0.000112879 4 6 0.000161520 -0.000081261 0.000143404 5 6 -0.000151039 -0.000015333 -0.000094744 6 6 0.000126145 -0.000030500 0.000164580 7 6 -0.000004278 -0.000089045 0.000033146 8 8 0.000175844 -0.000075642 0.000092756 9 14 -0.000113178 0.000199847 0.000226807 10 1 -0.000007422 0.000005329 0.000013001 11 6 0.000099880 0.000011930 -0.000089289 12 6 -0.000017151 -0.000041154 0.000004315 13 6 -0.000079736 0.000025967 0.000024649 14 6 -0.000000666 -0.000033494 -0.000163713 15 6 -0.000052331 0.000082965 0.000058074 16 6 -0.000017687 -0.000143554 -0.000257774 17 6 -0.000075519 -0.000024177 -0.000029395 18 6 0.000006591 -0.000078991 -0.000227497 19 1 0.000004741 -0.000002110 -0.000018644 20 1 -0.000037612 -0.000003318 0.000024410 21 1 0.000036517 -0.000000223 -0.000043145 22 1 -0.000009270 -0.000002448 0.000002524 23 1 0.000017109 -0.000014502 -0.000024565 24 1 0.000005645 -0.000004176 0.000003954 25 1 -0.000006185 -0.000013395 0.000010472 26 6 0.000088421 0.000045677 -0.000129974 27 6 -0.000020740 0.000038700 -0.000082533 28 1 -0.000001880 -0.000003764 0.000003393 29 1 -0.000046858 0.000001974 0.000000635 30 1 0.000039690 0.000007015 0.000005863 31 1 -0.000000087 0.000010052 -0.000015100 32 1 0.000013781 0.000004504 -0.000012234 33 1 -0.000008463 0.000003963 -0.000005057 34 1 0.000001746 0.000001053 -0.000007602 35 1 0.000013765 0.000002443 -0.000013733 36 1 -0.000045127 -0.000017673 0.000001042 37 1 0.000046964 -0.000013287 0.000002923 38 1 -0.000003943 0.000004837 -0.000008092 39 8 -0.000019038 0.000132942 0.000137470 40 8 -0.000089890 0.000103514 0.000115391 41 6 -0.000027144 0.000092495 0.000090623 42 6 -0.000062524 0.000078545 0.000092041 43 1 -0.000000988 0.000007750 0.000005113 44 1 -0.000000581 0.000007280 0.000008907 45 1 -0.000006204 0.000004925 0.000006604 46 1 -0.000006331 0.000006097 0.000009796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257774 RMS 0.000073157 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 14:12:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 2.315462 -0.182190 0.613752 2 6 2.106968 1.613959 0.654032 3 6 2.940209 2.466994 -0.068090 4 6 1.067705 2.142963 1.412856 5 6 2.736358 3.837623 -0.027815 6 6 0.862522 3.516261 1.449570 7 6 1.696235 4.361966 0.731362 8 8 1.324569 -0.881152 1.477395 9 14 -1.458650 -0.904403 -0.163922 10 1 -0.530854 0.239008 -0.192044 11 6 4.058808 -0.583728 0.960539 12 6 2.352923 -0.732031 -1.130423 13 6 -3.114917 -0.243743 -0.688870 14 6 -4.305611 -0.891870 -0.346480 15 6 -3.194500 0.952972 -1.403943 16 6 -5.535191 -0.362537 -0.710441 17 6 -4.422043 1.485061 -1.776862 18 6 -5.593204 0.826764 -1.427464 19 1 -4.267556 -1.812023 0.225723 20 1 -2.285470 1.485855 -1.665086 21 1 -6.449541 -0.871711 -0.432119 22 1 -4.466477 2.414729 -2.330199 23 1 -6.552704 1.242631 -1.708871 24 1 1.652733 -1.568968 -1.188392 25 1 2.000779 0.039510 -1.814277 26 6 4.383717 -1.668979 -0.071545 27 6 3.798382 -1.180403 -1.401001 28 1 1.536717 5.432371 0.760804 29 1 3.750158 2.065645 -0.668382 30 1 0.427000 1.466551 1.965867 31 1 5.455387 -1.854158 -0.140820 32 1 3.903375 -2.606991 0.220229 33 1 4.388239 -0.332284 -1.758040 34 1 4.685795 0.296596 0.801355 35 1 4.165408 -0.901756 1.996808 36 1 3.385938 4.497415 -0.588536 37 1 0.051776 3.925218 2.038996 38 1 3.836701 -1.950377 -2.171395 39 8 -0.823955 -2.138663 -1.070048 40 8 -1.667927 -1.749818 1.234958 41 6 -0.883381 -3.356939 -0.325763 42 6 -0.940862 -2.977586 1.159031 43 1 -1.776574 -3.913856 -0.623953 44 1 -0.003282 -3.959528 -0.554044 45 1 -1.465444 -3.734923 1.742422 46 1 0.059512 -2.819324 1.562330 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 13.36242 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. Point Number 51 in FORWARD 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 14:12:52 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 2.318486 -0.184275 0.614210 2 6 0 2.108224 1.611637 0.654735 3 6 0 2.935210 2.464943 -0.074217 4 6 0 1.074156 2.140121 1.420950 5 6 0 2.730324 3.835398 -0.033389 6 6 0 0.868058 3.513258 1.458434 7 6 0 1.695524 4.359265 0.733382 8 8 0 1.330710 -0.884057 1.480766 9 14 0 -1.460850 -0.900116 -0.159080 10 1 0 -0.533285 0.243632 -0.183644 11 6 0 4.063544 -0.583173 0.955977 12 6 0 2.351884 -0.734050 -1.129996 13 6 0 -3.116524 -0.241493 -0.688354 14 6 0 -4.306673 -0.894796 -0.353951 15 6 0 -3.196609 0.956698 -1.400853 16 6 0 -5.536188 -0.369228 -0.723484 17 6 0 -4.424097 1.485196 -1.779109 18 6 0 -5.594677 0.821600 -1.437963 19 1 0 -4.268314 -1.816257 0.216163 20 1 0 -2.288132 1.493401 -1.655995 21 1 0 -6.450140 -0.882559 -0.451570 22 1 0 -4.468946 2.416057 -2.330405 23 1 0 -6.554154 1.234439 -1.723859 24 1 0 1.653838 -1.572899 -1.185611 25 1 0 1.995124 0.036412 -1.812680 26 6 0 4.387976 -1.666776 -0.077978 27 6 0 3.797649 -1.178427 -1.405301 28 1 0 1.535195 5.429534 0.763301 29 1 0 3.740939 2.063836 -0.680351 30 1 0 0.437986 1.463409 1.978808 31 1 0 5.459866 -1.849408 -0.150503 32 1 0 3.910632 -2.606156 0.214317 33 1 0 4.384382 -0.328512 -1.763246 34 1 0 4.688271 0.298597 0.795878 35 1 0 4.173677 -0.901891 1.991665 36 1 0 3.374900 4.495407 -0.599603 37 1 0 0.061383 3.921850 2.053677 38 1 0 3.835660 -1.947596 -2.176518 39 8 0 -0.824505 -2.133761 -1.064825 40 8 0 -1.671366 -1.745922 1.239382 41 6 0 -0.884548 -3.352322 -0.321063 42 6 0 -0.944028 -2.973647 1.163821 43 1 0 -1.777224 -3.909344 -0.620621 44 1 0 -0.004014 -3.954630 -0.548426 45 1 0 -1.469346 -3.731294 1.746149 46 1 0 0.055830 -2.815508 1.568455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808633 0.000000 3 C 2.805821 1.394061 0.000000 4 C 2.757173 1.391286 2.409264 0.000000 5 C 4.092281 2.409489 1.386288 2.780640 0.000000 6 C 4.060567 2.408341 2.778687 1.389024 2.407768 7 C 4.587596 2.779562 2.403642 2.404880 1.390390 8 O 1.488729 2.741413 4.025939 3.035630 5.150227 9 Si 3.923491 4.439537 5.536801 4.262135 6.325096 10 H 2.992035 3.090613 4.120273 2.958929 4.855358 11 C 1.822402 2.954862 3.409610 4.070500 4.720179 12 C 1.829104 2.957513 3.418844 4.049786 4.714405 13 C 5.589211 5.704031 6.657735 5.261468 7.157908 14 C 6.733120 6.960644 7.988176 6.427621 8.485094 15 C 5.981519 5.726748 6.452439 5.253808 6.729443 16 C 7.969914 8.016256 8.956487 7.388645 9.300018 17 C 7.346941 6.972146 7.617477 6.395318 7.730248 18 C 8.236586 8.021112 8.793142 7.374634 8.964455 19 H 6.797628 7.252796 8.384733 6.756214 8.999134 20 H 5.402718 4.968039 5.543394 4.603349 5.770849 21 H 8.860716 8.982791 9.971608 8.322137 10.330291 22 H 7.842303 7.267552 7.740432 6.698864 7.688972 23 H 9.284560 8.990929 9.709969 8.300675 9.788985 24 H 2.368415 3.706024 4.379643 4.573479 5.633482 25 H 2.458264 2.929550 3.131098 3.966123 4.258954 26 C 2.638129 4.059819 4.379685 5.265041 5.746627 27 C 2.693453 3.857767 3.973629 5.139832 5.306578 28 H 5.670152 3.862187 3.383826 3.386045 2.145767 29 H 2.958592 2.157011 1.085120 3.396030 2.139704 30 H 2.848379 2.136547 3.384391 1.083446 3.863947 31 H 3.636718 4.884745 4.999332 6.133535 6.307228 32 H 2.925808 4.607865 5.172112 5.659391 6.553480 33 H 3.152939 3.845998 3.571597 5.214484 4.802755 34 H 2.425294 2.898385 2.919476 4.104114 4.126766 35 H 2.419522 3.517286 4.139715 4.380249 5.350329 36 H 4.948613 3.390274 2.142928 3.863085 1.082445 37 H 4.901718 3.388758 3.861268 2.144904 3.389183 38 H 3.633082 4.864994 4.970008 6.105498 6.265604 39 O 4.061780 5.058241 6.022030 5.296231 7.023641 40 O 4.329953 5.089235 6.377888 4.761532 7.221215 41 C 4.601161 5.877905 6.963623 6.085891 8.050676 42 C 4.327431 5.531749 6.794077 5.503617 7.829257 43 H 5.672371 6.870552 7.945887 6.992454 8.980193 44 H 4.578352 6.073918 7.076356 6.495143 8.272025 45 H 5.311337 6.522048 7.817109 6.406924 8.835090 46 H 3.599109 4.964557 6.234770 5.061324 7.345296 6 7 8 9 10 6 C 0.000000 7 C 1.387850 0.000000 8 O 4.421643 5.308869 0.000000 9 Si 5.245764 6.198409 3.237616 0.000000 10 H 3.917989 4.769377 2.741609 1.472800 0.000000 11 C 5.219611 5.484957 2.798985 5.644708 4.807616 12 C 5.190504 5.463043 2.807379 3.937917 3.189928 13 C 5.880795 6.807651 4.989575 1.858809 2.676416 14 C 7.035163 8.050703 5.928439 2.852493 3.945058 15 C 5.588652 6.329722 5.673510 2.828890 3.013861 16 C 7.800566 8.762349 7.230356 4.148346 5.069128 17 C 6.526992 7.212673 7.025522 4.134616 4.384679 18 C 7.576350 8.389091 7.706441 4.657079 5.246433 19 H 7.505284 8.600695 5.815264 2.976907 4.284090 20 H 4.872477 5.458188 5.346737 2.941781 2.609450 21 H 8.747991 9.758723 8.017204 4.997888 6.029035 22 H 6.636471 7.152869 7.684516 4.975972 4.981711 23 H 8.391022 9.157498 8.770903 5.739914 6.293237 24 H 5.785967 6.234969 2.772811 3.347787 3.014503 25 H 4.904989 5.025857 3.483603 3.944012 3.014888 26 C 6.448499 6.649870 3.519831 5.899415 5.280117 27 C 6.228595 6.297533 3.808126 5.411315 4.719289 28 H 2.144853 1.082625 6.357515 7.063395 5.662941 29 H 3.863764 3.383985 4.378322 6.009604 4.672136 30 H 2.158155 3.393887 2.560389 3.709770 2.665974 31 H 7.240964 7.314310 4.543442 6.985523 6.348210 32 H 6.946389 7.327565 3.350450 5.648257 5.294153 33 H 6.123965 5.953012 4.489672 6.088252 5.196723 34 H 5.036572 5.044746 3.625046 6.337235 5.312921 35 H 5.541209 5.950149 2.888563 6.031053 5.310337 36 H 3.388862 2.148415 6.119254 7.258802 5.790036 37 H 1.082583 2.145909 5.003614 5.519497 4.346093 38 H 7.200032 7.268025 4.558686 5.763704 5.278324 39 O 6.412522 7.193295 3.561847 1.657464 2.552115 40 O 5.844282 6.990371 3.132656 1.647847 2.697879 41 C 7.305781 8.199829 3.774426 2.524218 3.615682 42 C 6.741691 7.805390 3.105040 2.513305 3.512158 43 H 8.149541 9.069906 4.819486 3.060811 4.357240 44 H 7.781860 8.582092 3.915039 3.406466 4.247187 45 H 7.617728 8.746385 4.002187 3.412556 4.516674 46 H 6.381622 7.406977 2.315926 2.992226 3.574247 11 12 13 14 15 11 C 0.000000 12 C 2.702559 0.000000 13 C 7.373868 5.508279 0.000000 14 C 8.477827 6.705554 1.398244 0.000000 15 C 7.786890 5.806700 1.396328 2.399224 0.000000 16 C 9.747882 7.906960 2.423288 1.387257 2.773182 17 C 9.154174 7.159631 2.425068 2.776549 1.388926 18 C 10.049158 8.103254 2.798808 2.404174 2.402158 19 H 8.455039 6.841808 2.150501 1.084247 3.384165 20 H 7.174841 5.173776 2.152306 3.387227 1.085577 21 H 10.611709 8.829379 3.402945 2.145724 3.856095 22 H 9.622840 7.608408 3.404108 3.859333 2.147705 23 H 11.100484 9.140303 3.881746 3.385478 3.384462 24 H 3.372334 1.092716 4.977575 6.056333 5.474671 25 H 3.511083 1.089471 5.241210 6.535111 5.288725 26 C 1.532487 2.474346 7.662995 8.733214 8.133790 27 C 2.449625 1.537368 7.014103 8.177152 7.312894 28 H 6.525512 6.499332 7.477054 8.681752 6.861472 29 H 3.128626 3.155918 7.234597 8.580449 7.062184 30 H 4.287114 4.261043 4.759725 5.789187 4.988902 31 H 2.185718 3.444268 8.742375 9.815190 9.185432 32 H 2.160070 2.782383 7.469094 8.412834 8.112680 33 H 2.749902 2.167144 7.578030 8.822767 7.697695 34 H 1.092444 3.199071 7.963006 9.146328 8.211580 35 H 1.089202 3.618269 7.795233 8.798767 8.323740 36 H 5.355934 5.354913 8.036459 9.387289 7.506609 37 H 6.125150 6.087657 5.911959 6.933734 5.598251 38 H 3.424340 2.183917 7.311517 8.409978 7.647835 39 O 5.511895 3.471727 2.995957 3.763757 3.910336 40 O 5.858454 4.777485 2.840414 3.194991 4.074476 41 C 5.812283 4.240779 3.846281 4.213248 5.007917 42 C 5.552777 4.597872 3.951577 4.234695 5.205698 43 H 6.903886 5.233688 3.905309 3.944202 5.128526 44 H 5.493176 4.032445 4.847131 5.283302 5.919496 45 H 6.414663 5.644243 4.562753 4.528418 5.904602 46 H 4.628199 4.109254 4.667180 5.139671 5.798680 16 17 18 19 20 16 C 0.000000 17 C 2.406238 0.000000 18 C 1.389954 1.388164 0.000000 19 H 2.141105 3.860696 3.384325 0.000000 20 H 3.858605 2.139526 3.381138 4.287182 0.000000 21 H 1.082938 3.387252 2.146845 2.465365 4.941471 22 H 3.388069 1.082793 2.146164 4.943454 2.462127 23 H 2.146801 2.145478 1.082944 4.277323 4.274414 24 H 7.304715 6.829750 7.637950 6.090655 5.016232 25 H 7.620469 6.580768 7.639504 6.839535 4.526991 26 C 10.029423 9.512172 10.377617 8.662576 7.552964 27 C 9.393625 8.650534 9.602967 8.252014 6.651184 28 H 9.265022 7.585171 8.770046 9.299547 5.996997 29 H 9.590972 8.258929 9.448326 8.944663 6.134083 30 H 6.808208 6.145101 6.962706 6.001032 4.543612 31 H 11.110015 10.557683 11.445294 9.735144 8.571601 32 H 9.753242 9.496348 10.238674 8.217001 7.663492 33 H 9.974992 8.993280 10.050382 9.000033 6.917609 34 H 10.358282 9.543261 10.535777 9.221122 7.490623 35 H 10.096398 9.687035 10.495405 8.675004 7.797296 36 H 10.153202 8.442568 9.728978 9.945918 6.495994 37 H 7.580157 6.383343 7.334448 7.419475 5.017893 38 H 9.614265 8.953524 9.856225 8.450832 7.043595 39 O 5.042821 5.154039 5.623872 3.688029 3.955754 40 O 4.548074 5.208545 5.399326 2.792144 4.388259 41 C 5.540628 6.168946 6.391746 3.754729 5.218537 42 C 5.606501 6.375971 6.542303 3.645338 5.450917 43 H 5.164573 6.119567 6.133745 3.359576 5.524733 44 H 6.594748 7.116419 7.406697 4.831303 6.010403 45 H 5.825958 6.954838 6.919955 3.720544 6.288278 46 H 6.519811 7.054927 7.361748 4.639550 5.870088 21 22 23 24 25 21 H 0.000000 22 H 4.282058 0.000000 23 H 2.472088 2.472290 0.000000 24 H 8.166385 7.396675 8.691490 0.000000 25 H 8.603465 6.907600 8.633268 1.760561 0.000000 26 C 10.872871 10.009396 11.439239 2.951469 3.411126 27 C 10.296326 9.061607 10.634060 2.190844 2.211535 28 H 10.251049 7.396064 9.445759 7.269553 5.994412 29 H 10.610923 8.381464 10.381029 4.223402 2.905251 30 H 7.671805 6.599608 7.915314 4.550934 4.340089 31 H 11.952978 11.023949 12.502889 3.953954 4.280606 32 H 10.524248 10.095323 11.314524 2.849656 3.842012 33 H 10.927686 9.286320 11.049703 3.055819 2.417471 34 H 11.270114 9.905145 11.559282 4.078796 3.758504 35 H 10.901159 10.216849 11.552290 4.110344 4.483252 36 H 11.201600 8.297306 10.511136 6.334808 4.822652 37 H 8.471042 6.481625 8.078199 6.574280 5.812460 38 H 10.483675 9.382517 10.875591 2.425416 2.730612 39 O 5.795633 5.965273 6.678920 2.543883 3.635829 40 O 5.142120 6.155639 6.442435 4.119163 5.092636 41 C 6.090368 7.082342 7.426349 3.218259 4.690517 42 C 6.107325 7.326908 7.584208 3.772377 5.153506 43 H 5.570112 7.083744 7.105962 4.189317 5.587540 44 H 7.141396 7.981022 8.438745 2.971047 4.639322 45 H 6.144394 7.962777 7.909155 4.796682 6.234054 46 H 7.081274 7.940024 8.422191 3.417980 4.829739 26 27 28 29 30 26 C 0.000000 27 C 1.532565 0.000000 28 H 7.694396 7.313459 0.000000 29 H 3.833925 3.322806 4.275203 0.000000 30 H 5.443422 5.451497 4.290860 4.282655 0.000000 31 H 1.089753 2.188081 8.319920 4.306846 6.381848 32 H 1.093493 2.162021 8.397404 4.757946 5.633298 33 H 2.151997 1.093040 6.903361 2.703703 5.726079 34 H 2.171749 2.796426 6.022413 2.488526 4.563006 35 H 2.216844 3.428885 6.968314 4.015280 4.421560 36 H 6.266651 5.746326 2.472774 2.460293 4.946380 37 H 7.382148 7.206736 2.471903 4.946338 2.488247 38 H 2.188100 1.089881 8.267813 4.282415 6.359707 39 O 5.325589 4.732113 8.131032 6.213769 4.878239 40 O 6.201396 6.101354 7.873744 6.891493 3.910999 41 C 5.540727 5.274880 9.173440 7.131549 5.498160 42 C 5.628520 5.683898 8.770428 7.122227 4.718223 43 H 6.582800 6.257223 10.005099 8.132194 6.366369 44 H 4.974452 4.784786 9.599600 7.089712 5.994782 45 H 6.472858 6.647556 9.690925 8.162016 5.538680 46 H 4.774706 5.052175 8.415314 6.514995 4.315502 31 32 33 34 35 31 H 0.000000 32 H 1.762353 0.000000 33 H 2.463885 3.053335 0.000000 34 H 2.470814 3.062764 2.652306 0.000000 35 H 2.672256 2.476425 3.804276 1.770843 0.000000 36 H 6.693687 7.168101 5.063922 4.613623 6.040160 37 H 8.204233 7.798386 7.163992 6.009834 6.339028 38 H 2.598542 2.481010 1.758785 3.821972 4.310627 39 O 6.356899 4.927564 5.556908 6.306289 5.986774 40 O 7.266151 5.740162 6.906294 6.694903 5.953389 41 C 6.522225 4.882330 6.243792 6.755226 6.077743 42 C 6.633341 4.960275 6.629963 6.524243 5.582867 43 H 7.539219 5.894669 7.217571 7.843205 7.161148 44 H 5.868926 4.210061 5.820871 6.474151 5.764060 45 H 7.426490 5.705840 7.626330 7.420194 6.317397 46 H 5.752545 4.091090 6.001811 5.635072 4.560450 36 37 38 39 40 36 H 0.000000 37 H 4.283486 0.000000 38 H 6.649154 8.160276 0.000000 39 O 7.861126 6.868791 4.794545 0.000000 40 O 8.234126 5.982402 6.483546 2.485349 0.000000 41 C 8.933495 7.710238 5.262730 1.428873 2.373730 42 C 8.806223 7.024996 5.920816 2.384651 1.429000 43 H 9.858228 8.477025 6.146034 2.063416 2.855033 44 H 9.100703 8.295429 4.628387 2.062871 3.294648 45 H 9.830965 7.810782 6.834616 3.296894 2.058963 46 H 8.316620 6.754811 5.391216 2.859009 2.058035 41 42 43 44 45 41 C 0.000000 42 C 1.533563 0.000000 43 H 1.094020 2.180362 0.000000 44 H 1.090782 2.185805 1.775257 0.000000 45 H 2.181508 1.090456 2.393343 2.731693 0.000000 46 H 2.177788 1.090161 3.057551 2.404654 1.787848 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): 0.3079155 0.1469281 0.1128212 Leave Link 202 at Tue Mar 13 14:12:53 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 2252.3491083820 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033720915 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.3457362905 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3746 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 5.74% GePol: Cavity surface area = 416.857 Ang**2 GePol: Cavity volume = 529.140 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090635406 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.3366727499 Hartrees. Leave Link 301 at Tue Mar 13 14:12:53 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= 50866 LenP2D= 107894. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 14:12:57 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 14:12:57 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000054 0.000015 -0.000170 Rot= 1.000000 0.000021 -0.000006 -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= -1555.76620229199 Leave Link 401 at Tue Mar 13 14:13:07 2018, MaxMem= 3087007744 cpu: 113.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3389. Iteration 1 A*A^-1 deviation from orthogonality is 9.67D-15 for 3008 2573. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2050. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-11 for 2281 1953. E= -1556.37782450664 DIIS: error= 4.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37782450664 IErMin= 1 ErrMin= 4.14D-04 ErrMax= 4.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=8.45D-04 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 E= -1556.37801945279 Delta-E= -0.000194946145 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37801945279 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.69D-04 DE=-1.95D-04 OVMax= 8.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 1.00D+00 1.16D+00 E= -1556.37803176382 Delta-E= -0.000012311034 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37803176382 IErMin= 3 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 3.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01-0.325D-01 0.104D+01 Coeff: -0.118D-01-0.325D-01 0.104D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=6.95D-05 DE=-1.23D-05 OVMax= 2.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.18D+00 1.19D+00 E= -1556.37803227210 Delta-E= -0.000000508276 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37803227210 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-02-0.114D+00 0.550D+00 0.561D+00 Coeff: 0.357D-02-0.114D+00 0.550D+00 0.561D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=4.79D-05 DE=-5.08D-07 OVMax= 7.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 1.00D+00 1.19D+00 1.27D+00 6.31D-01 E= -1556.37803243363 Delta-E= -0.000000161532 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37803243363 IErMin= 5 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-09 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.398D-01 0.797D-01 0.195D+00 0.762D+00 Coeff: 0.271D-02-0.398D-01 0.797D-01 0.195D+00 0.762D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=7.01D-06 DE=-1.62D-07 OVMax= 1.68D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.05D-08 CP: 1.00D+00 1.19D+00 1.29D+00 6.94D-01 8.78D-01 E= -1556.37803244157 Delta-E= -0.000000007945 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37803244157 IErMin= 6 ErrMin= 4.21D-07 ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 7.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-03-0.391D-02-0.155D-01 0.204D-01 0.237D+00 0.761D+00 Coeff: 0.590D-03-0.391D-02-0.155D-01 0.204D-01 0.237D+00 0.761D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=2.99D-06 DE=-7.95D-09 OVMax= 3.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 1.00D+00 1.19D+00 1.29D+00 7.00D-01 9.40D-01 CP: 9.14D-01 E= -1556.37803244207 Delta-E= -0.000000000494 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37803244207 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 5.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.390D-02-0.186D-01-0.174D-01 0.596D-02 0.342D+00 Coeff-Com: 0.684D+00 Coeff: -0.104D-03 0.390D-02-0.186D-01-0.174D-01 0.596D-02 0.342D+00 Coeff: 0.684D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.66D-06 DE=-4.94D-10 OVMax= 1.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.19D+00 1.29D+00 7.01D-01 9.46D-01 CP: 1.02D+00 8.14D-01 E= -1556.37803244207 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 7.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37803244207 IErMin= 8 ErrMin= 7.23D-08 ErrMax= 7.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-04 0.227D-02-0.910D-02-0.101D-01-0.809D-02 0.141D+00 Coeff-Com: 0.357D+00 0.527D+00 Coeff: -0.842D-04 0.227D-02-0.910D-02-0.101D-01-0.809D-02 0.141D+00 Coeff: 0.357D+00 0.527D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=6.88D-07 DE= 2.73D-12 OVMax= 6.28D-07 Error on total polarization charges = 0.01628 SCF Done: E(RM062X) = -1556.37803244 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0036 KE= 1.550737708931D+03 PE=-8.163467807445D+03 EE= 2.804015393322D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 14:31:05 2018, MaxMem= 3087007744 cpu: 12875.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 14:31:05 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 0.43459080D+02 Leave Link 801 at Tue Mar 13 14:31:06 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 14:31:06 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 14:31:06 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 14:31:06 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 14:31:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50866 LenP2D= 107894. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 283 Leave Link 701 at Tue Mar 13 14:31:32 2018, MaxMem= 3087007744 cpu: 303.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 14:31:32 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 Tue Mar 13 14:36:46 2018, MaxMem= 3087007744 cpu: 3764.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.44731287D+00 6.22552747D-01-9.44151636D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000143888 -0.000104846 0.000018933 2 6 0.000009961 -0.000012638 0.000019110 3 6 -0.000109771 -0.000068909 -0.000108531 4 6 0.000155685 -0.000079676 0.000133723 5 6 -0.000148915 -0.000013349 -0.000086513 6 6 0.000122089 -0.000027090 0.000158494 7 6 -0.000000054 -0.000087012 0.000032571 8 8 0.000154279 -0.000076925 0.000077208 9 14 -0.000100675 0.000192691 0.000220472 10 1 -0.000007067 0.000005088 0.000012458 11 6 0.000087962 0.000007881 -0.000084718 12 6 -0.000015884 -0.000035708 -0.000003035 13 6 -0.000073163 0.000022191 0.000022593 14 6 0.000007267 -0.000034502 -0.000159928 15 6 -0.000045666 0.000077235 0.000055960 16 6 -0.000012094 -0.000137714 -0.000248041 17 6 -0.000070782 -0.000023856 -0.000026817 18 6 0.000012740 -0.000076095 -0.000217071 19 1 0.000005233 -0.000001650 -0.000018762 20 1 -0.000037064 -0.000004295 0.000023972 21 1 0.000036619 0.000000636 -0.000041822 22 1 -0.000009007 -0.000002964 0.000003035 23 1 0.000016096 -0.000013176 -0.000023321 24 1 0.000005612 -0.000003406 0.000002678 25 1 -0.000005289 -0.000013484 0.000009848 26 6 0.000079662 0.000044826 -0.000124099 27 6 -0.000019855 0.000041381 -0.000080830 28 1 -0.000001006 -0.000003249 0.000003329 29 1 -0.000048894 0.000002674 0.000002622 30 1 0.000039146 0.000007682 0.000004158 31 1 -0.000000126 0.000009855 -0.000013796 32 1 0.000012292 0.000004148 -0.000012150 33 1 -0.000007560 0.000004583 -0.000004293 34 1 0.000002167 0.000001420 -0.000006617 35 1 0.000012121 0.000001514 -0.000011769 36 1 -0.000043991 -0.000016877 0.000002250 37 1 0.000047863 -0.000013599 0.000001076 38 1 -0.000003903 0.000005610 -0.000008031 39 8 -0.000008573 0.000126625 0.000140222 40 8 -0.000085391 0.000104072 0.000114417 41 6 -0.000020345 0.000088709 0.000094613 42 6 -0.000062123 0.000076614 0.000095281 43 1 0.000000260 0.000007458 0.000005375 44 1 -0.000000289 0.000007015 0.000009735 45 1 -0.000006288 0.000005214 0.000006293 46 1 -0.000007166 0.000005899 0.000009716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248041 RMS 0.000069902 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 14:36:46 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 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 2.318486 -0.184275 0.614210 2 6 2.108224 1.611637 0.654735 3 6 2.935210 2.464943 -0.074217 4 6 1.074156 2.140121 1.420950 5 6 2.730324 3.835398 -0.033389 6 6 0.868058 3.513258 1.458434 7 6 1.695524 4.359265 0.733382 8 8 1.330710 -0.884057 1.480766 9 14 -1.460850 -0.900116 -0.159080 10 1 -0.533285 0.243632 -0.183644 11 6 4.063544 -0.583173 0.955977 12 6 2.351884 -0.734050 -1.129996 13 6 -3.116524 -0.241493 -0.688354 14 6 -4.306673 -0.894796 -0.353951 15 6 -3.196609 0.956698 -1.400853 16 6 -5.536188 -0.369228 -0.723484 17 6 -4.424097 1.485196 -1.779109 18 6 -5.594677 0.821600 -1.437963 19 1 -4.268314 -1.816257 0.216163 20 1 -2.288132 1.493401 -1.655995 21 1 -6.450140 -0.882559 -0.451570 22 1 -4.468946 2.416057 -2.330405 23 1 -6.554154 1.234439 -1.723859 24 1 1.653838 -1.572899 -1.185611 25 1 1.995124 0.036412 -1.812680 26 6 4.387976 -1.666776 -0.077978 27 6 3.797649 -1.178427 -1.405301 28 1 1.535195 5.429534 0.763301 29 1 3.740939 2.063836 -0.680351 30 1 0.437986 1.463409 1.978808 31 1 5.459866 -1.849408 -0.150503 32 1 3.910632 -2.606156 0.214317 33 1 4.384382 -0.328512 -1.763246 34 1 4.688271 0.298597 0.795878 35 1 4.173677 -0.901891 1.991665 36 1 3.374900 4.495407 -0.599603 37 1 0.061383 3.921850 2.053677 38 1 3.835660 -1.947596 -2.176518 39 8 -0.824505 -2.133761 -1.064825 40 8 -1.671366 -1.745922 1.239382 41 6 -0.884548 -3.352322 -0.321063 42 6 -0.944028 -2.973647 1.163821 43 1 -1.777224 -3.909344 -0.620621 44 1 -0.004014 -3.954630 -0.548426 45 1 -1.469346 -3.731294 1.746149 46 1 0.055830 -2.815508 1.568455 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 13.63145 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. Point Number 52 in FORWARD 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 14:36:46 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 2.321202 -0.186400 0.614433 2 6 0 2.109250 1.609280 0.655344 3 6 0 2.929986 2.462810 -0.080370 4 6 0 1.080519 2.137309 1.428981 5 6 0 2.724231 3.833112 -0.038863 6 6 0 0.873664 3.510307 1.467352 7 6 0 1.694903 4.356570 0.735542 8 8 0 1.336397 -0.887082 1.483649 9 14 0 -1.462875 -0.895803 -0.154159 10 1 0 -0.535731 0.248411 -0.175316 11 6 0 4.067872 -0.582754 0.951483 12 6 0 2.350864 -0.735902 -1.129851 13 6 0 -3.117945 -0.239354 -0.687931 14 6 0 -4.307478 -0.897841 -0.361560 15 6 0 -3.198571 0.960352 -1.397771 16 6 0 -5.536891 -0.375989 -0.736590 17 6 0 -4.425972 1.485303 -1.781305 18 6 0 -5.595895 0.816420 -1.448419 19 1 0 -4.268786 -1.820645 0.206395 20 1 0 -2.290699 1.500886 -1.646870 21 1 0 -6.450388 -0.893470 -0.471095 22 1 0 -4.471264 2.417392 -2.330486 23 1 0 -6.555319 1.226279 -1.738734 24 1 0 1.655040 -1.576696 -1.183325 25 1 0 1.989566 0.033524 -1.811322 26 6 0 4.392018 -1.664536 -0.084462 27 6 0 3.796981 -1.176181 -1.409669 28 1 0 1.533889 5.426719 0.766037 29 1 0 3.731356 2.061874 -0.692400 30 1 0 0.448859 1.460349 1.991634 31 1 0 5.464127 -1.844614 -0.160049 32 1 0 3.917611 -2.605325 0.208081 33 1 0 4.380638 -0.324380 -1.768200 34 1 0 4.690396 0.300466 0.790772 35 1 0 4.181296 -0.902344 1.986548 36 1 0 3.363810 4.493302 -0.610504 37 1 0 0.071172 3.918583 2.068440 38 1 0 3.834864 -1.944385 -2.181857 39 8 0 -0.824691 -2.128897 -1.059287 40 8 0 -1.674798 -1.741844 1.243949 41 6 0 -0.885444 -3.347684 -0.315966 42 6 0 -0.947324 -2.969611 1.168982 43 1 0 -1.777481 -3.904898 -0.617083 44 1 0 -0.004374 -3.949662 -0.542137 45 1 0 -1.473642 -3.727494 1.750105 46 1 0 0.051909 -2.811717 1.575236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808608 0.000000 3 C 2.805652 1.394058 0.000000 4 C 2.757246 1.391264 2.409278 0.000000 5 C 4.092151 2.409471 1.386285 2.780665 0.000000 6 C 4.060600 2.408304 2.778696 1.389022 2.407796 7 C 4.587536 2.779517 2.403637 2.404879 1.390405 8 O 1.488736 2.741389 4.025849 3.035688 5.150180 9 Si 3.925968 4.437433 5.530186 4.263210 6.317261 10 H 2.995802 3.088346 4.113851 2.958711 4.847272 11 C 1.822513 2.954473 3.411006 4.068295 4.720808 12 C 1.829032 2.957225 3.415926 4.051758 4.712276 13 C 5.593146 5.704858 6.651939 5.268486 7.151034 14 C 6.737812 6.963774 7.984606 6.438066 8.481213 15 C 5.985976 5.727945 6.446095 5.261784 6.721530 16 C 7.975640 8.021362 8.954184 7.402465 9.297821 17 C 7.352449 6.975798 7.613070 6.407222 7.724876 18 C 8.242659 8.026438 8.790496 7.389093 8.961683 19 H 6.801853 7.255707 8.381680 6.765737 8.995966 20 H 5.406483 4.967040 5.534870 4.607712 5.759730 21 H 8.866742 8.988883 9.970391 8.337294 10.329619 22 H 7.847921 7.271271 7.735864 6.710762 7.683159 23 H 9.291162 8.997391 9.708254 8.316876 9.787501 24 H 2.368254 3.706407 4.377169 4.576904 5.631961 25 H 2.458177 2.929466 3.127621 3.968859 4.256549 26 C 2.638488 4.059090 4.378645 5.264082 5.745235 27 C 2.693432 3.856359 3.970008 5.139680 5.303104 28 H 5.670093 3.862141 3.383822 3.386039 2.145777 29 H 2.958222 2.156962 1.085138 3.396010 2.139789 30 H 2.848532 2.136527 3.384394 1.083442 3.863966 31 H 3.636959 4.883590 4.998211 6.131618 6.305417 32 H 2.926576 4.607940 5.171518 5.659706 6.552756 33 H 3.152341 3.843412 3.566734 5.212741 4.797816 34 H 2.425122 2.897180 2.921244 4.100307 4.127189 35 H 2.419758 3.517632 4.142727 4.377806 5.352557 36 H 4.948445 3.390262 2.142929 3.863110 1.082445 37 H 4.901802 3.388729 3.861280 2.144907 3.389211 38 H 3.633307 4.863743 4.965725 6.106128 6.261422 39 O 4.058482 5.051924 6.011626 5.293564 7.012964 40 O 4.334019 5.088763 6.374714 4.761706 7.216453 41 C 4.598036 5.872233 6.955203 6.082351 8.041788 42 C 4.328632 5.529260 6.790111 5.500944 7.824081 43 H 5.669486 6.865269 7.937003 6.990194 8.970872 44 H 4.572537 6.066564 7.067071 6.489493 8.262574 45 H 5.313185 6.520488 7.814246 6.404902 8.830928 46 H 3.600712 4.962265 6.232575 5.056905 7.341687 6 7 8 9 10 6 C 0.000000 7 C 1.387854 0.000000 8 O 4.421698 5.308867 0.000000 9 Si 5.244284 6.192782 3.243210 0.000000 10 H 3.914679 4.762600 2.747066 1.472844 0.000000 11 C 5.217492 5.484025 2.799424 5.648858 4.811826 12 C 5.192096 5.462897 2.807558 3.939815 3.195691 13 C 5.885418 6.805314 4.997647 1.858790 2.677409 14 C 7.044212 8.052393 5.937864 2.852155 3.946474 15 C 5.594131 6.327038 5.681684 2.829228 3.015290 16 C 7.813826 8.767162 7.241047 4.148137 5.071145 17 C 6.537626 7.214139 7.035128 4.134878 4.386693 18 C 7.590385 8.393931 7.717228 4.657110 5.248684 19 H 7.513579 8.602533 5.824174 2.976319 4.285137 20 H 4.873330 5.451224 5.353351 2.942380 2.610379 21 H 8.763137 9.765483 8.028392 4.997574 6.031131 22 H 6.647277 7.154197 7.693900 4.976351 4.983739 23 H 8.407471 9.164438 8.782325 5.739957 6.295708 24 H 5.789148 6.235967 2.773058 3.353235 3.024330 25 H 4.907438 5.026138 3.482956 3.940709 3.016590 26 C 6.447164 6.648349 3.521396 5.905554 5.286807 27 C 6.227856 6.295394 3.809113 5.414887 4.724985 28 H 2.144849 1.082624 6.357519 7.057028 5.655471 29 H 3.863792 3.384049 4.378054 6.001465 4.665196 30 H 2.158160 3.393889 2.560509 3.716263 2.670934 31 H 7.238504 7.311895 4.544971 6.991682 6.354469 32 H 6.946390 7.327116 3.352925 5.657147 5.303118 33 H 6.121477 5.949218 4.489828 6.089195 5.199620 34 H 5.032721 5.042620 3.624867 6.339298 5.314926 35 H 5.539086 5.950071 2.889047 6.036500 5.314907 36 H 3.388892 2.148438 6.119184 7.248972 5.780563 37 H 1.082586 2.145915 5.003718 5.520106 4.344300 38 H 7.199937 7.265858 4.560281 5.768633 5.285515 39 O 6.408505 7.185474 3.560749 1.657425 2.552743 40 O 5.842059 6.985987 3.139326 1.647848 2.696832 41 C 7.301145 8.192642 3.772234 2.524148 3.615796 42 C 6.737533 7.800138 3.106658 2.513398 3.511725 43 H 8.146085 9.063051 4.818353 3.060707 4.357417 44 H 7.775611 8.574001 3.909076 3.406436 4.247436 45 H 7.614168 8.741916 4.004404 3.412449 4.516054 46 H 6.376120 7.401949 2.315711 2.992675 3.574093 11 12 13 14 15 11 C 0.000000 12 C 2.702502 0.000000 13 C 7.378453 5.509059 0.000000 14 C 8.483504 6.704477 1.398253 0.000000 15 C 7.791108 5.809070 1.396305 2.399227 0.000000 16 C 9.754169 7.905749 2.423290 1.387240 2.773213 17 C 9.159169 7.161260 2.425045 2.776525 1.388951 18 C 10.055128 8.103219 2.798792 2.404157 2.402175 19 H 8.460934 6.839736 2.150520 1.084268 3.384177 20 H 7.178051 5.178285 2.152286 3.387227 1.085568 21 H 10.618572 8.827277 3.402949 2.145712 3.856125 22 H 9.627514 7.610927 3.404080 3.859309 2.147712 23 H 11.106847 9.140076 3.881727 3.385452 3.384483 24 H 3.371511 1.092687 4.981495 6.057042 5.480889 25 H 3.511730 1.089475 5.236711 6.528553 5.286473 26 C 1.532483 2.474168 7.667781 8.737610 8.138296 27 C 2.449607 1.537335 7.015323 8.176690 7.314551 28 H 6.524510 6.499210 7.473819 8.682920 6.857600 29 H 3.132036 3.150344 7.225552 8.572760 7.052289 30 H 4.284091 4.264365 4.774009 5.807007 5.004180 31 H 2.185708 3.444149 8.746855 9.819432 9.189240 32 H 2.160097 2.781996 7.476611 8.419744 8.119906 33 H 2.749773 2.167215 7.576474 8.819912 7.696244 34 H 1.092447 3.199416 7.965436 9.150167 8.213464 35 H 1.089203 3.618028 7.802008 8.807549 8.329808 36 H 5.357411 5.351668 8.026031 9.379502 7.494423 37 H 6.122356 6.090180 5.920852 6.948052 5.608652 38 H 3.424347 2.183897 7.313037 8.408714 7.649935 39 O 5.510982 3.468366 2.994545 3.759273 3.910670 40 O 5.865773 4.780461 2.841181 3.197030 4.074609 41 C 5.812624 4.237629 3.845015 4.208815 5.007997 42 C 5.558470 4.599145 3.951458 4.233842 5.205857 43 H 6.903998 5.229599 3.903598 3.938092 5.128317 44 H 5.490915 4.027506 4.845820 5.278535 5.919734 45 H 6.421492 5.645406 4.562332 4.527327 5.904270 46 H 4.635224 4.112383 4.667650 5.139879 5.799388 16 17 18 19 20 16 C 0.000000 17 C 2.406237 0.000000 18 C 1.389972 1.388141 0.000000 19 H 2.141108 3.860693 3.384337 0.000000 20 H 3.858631 2.139557 3.381153 4.287189 0.000000 21 H 1.082936 3.387251 2.146868 2.465367 4.941497 22 H 3.388074 1.082794 2.146148 4.943453 2.462148 23 H 2.146800 2.145466 1.082941 4.277325 4.274439 24 H 7.305145 6.834627 7.640244 6.089544 5.025459 25 H 7.613823 6.577818 7.634385 6.831990 4.527788 26 C 10.033387 9.516181 10.381422 8.667093 7.557759 27 C 9.392258 8.650928 9.601983 8.251278 6.654532 28 H 9.269587 7.585754 8.774537 9.300996 5.988469 29 H 9.583607 8.249857 9.440356 8.937788 6.122979 30 H 6.829682 6.164388 6.984817 6.017324 4.554727 31 H 11.113579 10.560818 11.448366 9.739838 8.575566 32 H 9.759609 9.502962 10.244957 8.223918 7.671045 33 H 9.971172 8.990634 10.046636 8.997243 6.917591 34 H 10.362810 9.546078 10.539828 9.225376 7.491249 35 H 10.106221 9.694465 10.504600 8.684246 7.801536 36 H 10.146348 8.432054 9.721002 9.939305 6.480902 37 H 7.600126 6.400445 7.355771 7.432442 5.022672 38 H 9.611372 8.953470 9.853893 8.449155 7.048307 39 O 5.038021 5.152958 5.620561 3.682223 3.958505 40 O 4.550149 5.209184 5.400793 2.794907 4.387650 41 C 5.535690 6.167683 6.388314 3.748562 5.220601 42 C 5.605551 6.375848 6.541714 3.644009 5.451515 43 H 5.157581 6.117531 6.128805 3.350944 5.526876 44 H 6.589211 7.115119 7.402837 4.824751 6.013002 45 H 5.824623 6.954161 6.918864 3.719132 6.288321 46 H 6.520123 7.055648 7.362307 4.639435 5.870973 21 22 23 24 25 21 H 0.000000 22 H 4.282065 0.000000 23 H 2.472095 2.472288 0.000000 24 H 8.165294 7.402724 8.693396 0.000000 25 H 8.595833 6.906133 8.628035 1.760425 0.000000 26 C 10.876663 10.013217 11.442797 2.950638 3.411338 27 C 10.294145 9.062314 10.632507 2.190789 2.211665 28 H 10.257874 7.396375 9.452664 7.270661 5.994745 29 H 10.604289 8.372137 10.373462 4.217972 2.898279 30 H 7.694486 6.618479 7.939078 4.556192 4.344201 31 H 11.956466 11.026671 12.505587 3.953228 4.280967 32 H 10.530296 10.101744 11.320493 2.848389 3.841728 33 H 10.923253 9.283838 11.045387 3.056020 2.418095 34 H 11.275410 9.907555 11.563808 4.078503 3.759872 35 H 10.912048 10.223709 11.562166 4.109114 4.483676 36 H 11.196215 8.285899 10.504069 6.331895 4.818727 37 H 8.493282 6.499065 8.102683 6.578808 5.816053 38 H 10.479387 9.382908 10.872230 2.425675 2.730302 39 O 5.789708 5.965081 6.675249 2.543497 3.627900 40 O 5.144645 6.155977 6.444039 4.123925 5.090597 41 C 6.084064 7.081843 7.422458 3.216017 4.683410 42 C 6.106056 7.326952 7.583529 3.774368 5.150374 43 H 5.561121 7.082625 7.100339 4.186091 5.579249 44 H 7.134175 7.980644 8.434281 2.965761 4.631673 45 H 6.142754 7.962197 7.907927 4.797873 6.230796 46 H 7.081455 7.940865 8.422783 3.421252 4.828943 26 27 28 29 30 26 C 0.000000 27 C 1.532558 0.000000 28 H 7.692733 7.311195 0.000000 29 H 3.833039 3.317194 4.275288 0.000000 30 H 5.442755 5.452529 4.290859 4.282599 0.000000 31 H 1.089752 2.188088 8.317252 4.306569 6.380080 32 H 1.093493 2.161972 8.396856 4.756922 5.634094 33 H 2.152003 1.093053 6.899383 2.696872 5.725426 34 H 2.171703 2.796537 6.020185 2.494417 4.558293 35 H 2.216850 3.428845 6.968174 4.020671 4.417401 36 H 6.265213 5.741893 2.472800 2.460415 4.946399 37 H 7.380780 7.206630 2.471896 4.946368 2.488265 38 H 2.188104 1.089884 8.265455 4.275430 6.362018 39 O 5.327285 4.731837 8.122933 6.201188 4.879830 40 O 6.211031 6.107539 7.868441 6.887977 3.914460 41 C 5.544202 5.276050 9.165918 7.121787 5.497506 42 C 5.637634 5.689838 8.764539 7.118330 4.717058 43 H 6.585258 6.256894 9.997864 8.121289 6.367722 44 H 4.975894 4.784883 9.591355 7.079323 5.991130 45 H 6.482854 6.653783 9.685724 8.159326 5.537875 46 H 4.786143 5.060652 8.409691 6.514015 4.310628 31 32 33 34 35 31 H 0.000000 32 H 1.762359 0.000000 33 H 2.463982 3.053324 0.000000 34 H 2.470645 3.062735 2.652305 0.000000 35 H 2.672341 2.476413 3.804197 1.770823 0.000000 36 H 6.692041 7.167097 5.058089 4.615548 6.043671 37 H 8.201498 7.798552 7.161986 6.005035 6.335706 38 H 2.598491 2.481027 1.758805 3.822017 4.310623 39 O 6.359141 4.931798 5.554663 6.304023 5.986773 40 O 7.276402 5.752710 6.910178 6.700157 5.962387 41 C 6.526911 4.888257 6.243473 6.754543 6.078907 42 C 6.643692 4.972287 6.634113 6.528425 5.589701 43 H 7.542847 5.899480 7.215789 7.842231 7.162490 44 H 5.872113 4.213316 5.820157 6.471561 5.761964 45 H 7.438182 5.718628 7.631005 7.425641 6.325796 46 H 5.765293 4.105528 6.008602 5.640623 4.568011 36 37 38 39 40 36 H 0.000000 37 H 4.283516 0.000000 38 H 6.643407 8.161177 0.000000 39 O 7.848469 6.867115 4.796422 0.000000 40 O 8.228221 5.980688 6.491037 2.485436 0.000000 41 C 8.923226 7.707084 5.266128 1.428866 2.373845 42 C 8.800427 7.020939 5.928620 2.384747 1.429073 43 H 9.846963 8.475637 6.147402 2.063380 2.855309 44 H 9.090268 8.290362 4.631367 2.062898 3.294675 45 H 9.826235 7.807066 6.842517 3.296867 2.058996 46 H 8.313210 6.748375 5.401737 2.859263 2.058130 41 42 43 44 45 41 C 0.000000 42 C 1.533570 0.000000 43 H 1.094025 2.180355 0.000000 44 H 1.090787 2.185768 1.775255 0.000000 45 H 2.181486 1.090459 2.393192 2.731754 0.000000 46 H 2.177737 1.090156 3.057446 2.404445 1.787884 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): 0.3081230 0.1467638 0.1128243 Leave Link 202 at Tue Mar 13 14:36:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2252.2017420187 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033704908 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.1983715280 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3746 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 416.898 Ang**2 GePol: Cavity volume = 529.248 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090664233 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.1893051046 Hartrees. Leave Link 301 at Tue Mar 13 14:36:47 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= 50857 LenP2D= 107874. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 14:36:51 2018, MaxMem= 3087007744 cpu: 39.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 14:36:51 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000051 0.000019 -0.000161 Rot= 1.000000 0.000025 -0.000004 -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= -1555.76626712695 Leave Link 401 at Tue Mar 13 14:37:01 2018, MaxMem= 3087007744 cpu: 113.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2454. Iteration 1 A*A^-1 deviation from orthogonality is 7.18D-15 for 2332 404. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 5.14D-12 for 3561 3100. E= -1556.37788517968 DIIS: error= 4.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37788517968 IErMin= 1 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=8.16D-04 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 1.00D+00 E= -1556.37807998155 Delta-E= -0.000194801866 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37807998155 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.71D-04 DE=-1.95D-04 OVMax= 8.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 1.16D+00 E= -1556.37809231376 Delta-E= -0.000012332208 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37809231376 IErMin= 3 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 3.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01-0.345D-01 0.105D+01 Coeff: -0.117D-01-0.345D-01 0.105D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=6.81D-05 DE=-1.23D-05 OVMax= 2.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.18D+00 1.19D+00 E= -1556.37809282730 Delta-E= -0.000000513547 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37809282730 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-02-0.114D+00 0.548D+00 0.563D+00 Coeff: 0.357D-02-0.114D+00 0.548D+00 0.563D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=4.74D-05 DE=-5.14D-07 OVMax= 7.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.19D+00 1.27D+00 6.32D-01 E= -1556.37809298407 Delta-E= -0.000000156767 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37809298407 IErMin= 5 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-09 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.400D-01 0.803D-01 0.198D+00 0.759D+00 Coeff: 0.271D-02-0.400D-01 0.803D-01 0.198D+00 0.759D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=7.30D-06 DE=-1.57D-07 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.16D-08 CP: 1.00D+00 1.19D+00 1.29D+00 6.93D-01 8.83D-01 E= -1556.37809299196 Delta-E= -0.000000007884 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37809299196 IErMin= 6 ErrMin= 4.81D-07 ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-10 BMatP= 7.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03-0.339D-02-0.166D-01 0.183D-01 0.229D+00 0.772D+00 Coeff: 0.557D-03-0.339D-02-0.166D-01 0.183D-01 0.229D+00 0.772D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=2.55D-06 DE=-7.88D-09 OVMax= 3.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 1.00D+00 1.19D+00 1.29D+00 7.00D-01 9.40D-01 CP: 9.19D-01 E= -1556.37809299232 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37809299232 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-11 BMatP= 4.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.403D-02-0.178D-01-0.181D-01-0.326D-02 0.310D+00 Coeff-Com: 0.725D+00 Coeff: -0.126D-03 0.403D-02-0.178D-01-0.181D-01-0.326D-02 0.310D+00 Coeff: 0.725D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=8.76D-07 DE=-3.63D-10 OVMax= 1.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.04D-09 CP: 1.00D+00 1.19D+00 1.29D+00 7.01D-01 9.48D-01 CP: 1.01D+00 9.03D-01 E= -1556.37809299232 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37809299232 IErMin= 8 ErrMin= 4.40D-08 ErrMax= 4.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 7.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-04 0.179D-02-0.697D-02-0.791D-02-0.728D-02 0.105D+00 Coeff-Com: 0.297D+00 0.618D+00 Coeff: -0.686D-04 0.179D-02-0.697D-02-0.791D-02-0.728D-02 0.105D+00 Coeff: 0.297D+00 0.618D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=3.74D-07 DE= 0.00D+00 OVMax= 4.46D-07 Error on total polarization charges = 0.01627 SCF Done: E(RM062X) = -1556.37809299 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.550737278811D+03 PE=-8.163170687263D+03 EE= 2.803866010355D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 14:54:57 2018, MaxMem= 3087007744 cpu: 12849.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 14:54:57 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 0.44521647D+02 Leave Link 801 at Tue Mar 13 14:54:57 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 14:54:57 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 14:54:58 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 14:54:58 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 14:54:58 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= 50857 LenP2D= 107874. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 284 Leave Link 701 at Tue Mar 13 14:55:24 2018, MaxMem= 3087007744 cpu: 303.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 14:55:24 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 15:00:38 2018, MaxMem= 3087007744 cpu: 3764.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.44206775D+00 6.22202692D-01-9.50924486D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000123680 -0.000102052 0.000006804 2 6 0.000003563 -0.000011228 0.000018459 3 6 -0.000108661 -0.000068644 -0.000104681 4 6 0.000150377 -0.000077267 0.000124402 5 6 -0.000146585 -0.000011780 -0.000078866 6 6 0.000117983 -0.000024089 0.000152612 7 6 0.000004073 -0.000085047 0.000030764 8 8 0.000135224 -0.000077278 0.000063553 9 14 -0.000089683 0.000185406 0.000214375 10 1 -0.000006495 0.000005090 0.000012109 11 6 0.000077471 0.000003999 -0.000080160 12 6 -0.000014295 -0.000030698 -0.000009421 13 6 -0.000066871 0.000018723 0.000020304 14 6 0.000014424 -0.000035392 -0.000155803 15 6 -0.000039591 0.000071301 0.000053495 16 6 -0.000007593 -0.000131649 -0.000238694 17 6 -0.000066047 -0.000023312 -0.000025054 18 6 0.000017779 -0.000073557 -0.000206985 19 1 0.000005582 -0.000001007 -0.000018912 20 1 -0.000036232 -0.000005179 0.000023330 21 1 0.000036313 0.000001356 -0.000040573 22 1 -0.000008739 -0.000003447 0.000003412 23 1 0.000014688 -0.000011781 -0.000022174 24 1 0.000005563 -0.000003309 0.000001645 25 1 -0.000004677 -0.000013670 0.000009289 26 6 0.000072328 0.000044739 -0.000119089 27 6 -0.000018936 0.000044685 -0.000079118 28 1 -0.000000123 -0.000002747 0.000003102 29 1 -0.000050101 0.000002981 0.000004298 30 1 0.000037160 0.000006736 0.000003347 31 1 -0.000000571 0.000009923 -0.000012616 32 1 0.000011254 0.000004171 -0.000012334 33 1 -0.000007057 0.000005166 -0.000003281 34 1 0.000002343 0.000001800 -0.000005835 35 1 0.000010605 0.000000700 -0.000010215 36 1 -0.000042500 -0.000015827 0.000003054 37 1 0.000048737 -0.000013995 -0.000000737 38 1 -0.000003918 0.000006579 -0.000007780 39 8 0.000000308 0.000120344 0.000142707 40 8 -0.000081667 0.000104024 0.000113425 41 6 -0.000014774 0.000084778 0.000098175 42 6 -0.000061574 0.000074779 0.000098075 43 1 0.000001488 0.000007260 0.000005730 44 1 -0.000000302 0.000007105 0.000010506 45 1 -0.000006196 0.000005670 0.000005842 46 1 -0.000007756 0.000005639 0.000009513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238694 RMS 0.000066980 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 15:00:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 500 Point Number: 52 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.321202 -0.186400 0.614433 2 6 2.109250 1.609280 0.655344 3 6 2.929986 2.462810 -0.080370 4 6 1.080519 2.137309 1.428981 5 6 2.724231 3.833112 -0.038863 6 6 0.873664 3.510307 1.467352 7 6 1.694903 4.356570 0.735542 8 8 1.336397 -0.887082 1.483649 9 14 -1.462875 -0.895803 -0.154159 10 1 -0.535731 0.248411 -0.175316 11 6 4.067872 -0.582754 0.951483 12 6 2.350864 -0.735902 -1.129851 13 6 -3.117945 -0.239354 -0.687931 14 6 -4.307478 -0.897841 -0.361560 15 6 -3.198571 0.960352 -1.397771 16 6 -5.536891 -0.375989 -0.736590 17 6 -4.425972 1.485303 -1.781305 18 6 -5.595895 0.816420 -1.448419 19 1 -4.268786 -1.820645 0.206395 20 1 -2.290699 1.500886 -1.646870 21 1 -6.450388 -0.893470 -0.471095 22 1 -4.471264 2.417392 -2.330486 23 1 -6.555319 1.226279 -1.738734 24 1 1.655040 -1.576696 -1.183325 25 1 1.989566 0.033524 -1.811322 26 6 4.392018 -1.664536 -0.084462 27 6 3.796981 -1.176181 -1.409669 28 1 1.533889 5.426719 0.766037 29 1 3.731356 2.061874 -0.692400 30 1 0.448859 1.460349 1.991634 31 1 5.464127 -1.844614 -0.160049 32 1 3.917611 -2.605325 0.208081 33 1 4.380638 -0.324380 -1.768200 34 1 4.690396 0.300466 0.790772 35 1 4.181296 -0.902344 1.986548 36 1 3.363810 4.493302 -0.610504 37 1 0.071172 3.918583 2.068440 38 1 3.834864 -1.944385 -2.181857 39 8 -0.824691 -2.128897 -1.059287 40 8 -1.674798 -1.741844 1.243949 41 6 -0.885444 -3.347684 -0.315966 42 6 -0.947324 -2.969611 1.168982 43 1 -1.777481 -3.904898 -0.617083 44 1 -0.004374 -3.949662 -0.542137 45 1 -1.473642 -3.727494 1.750105 46 1 0.051909 -2.811717 1.575236 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 13.90048 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. Point Number 53 in FORWARD 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 15:00:38 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 2.323619 -0.188570 0.614447 2 6 0 2.110062 1.606885 0.655867 3 6 0 2.924576 2.460587 -0.086524 4 6 0 1.086785 2.134527 1.436917 5 6 0 2.718107 3.830756 -0.044237 6 6 0 0.879329 3.507404 1.476265 7 6 0 1.694372 4.353875 0.737793 8 8 0 1.341638 -0.890210 1.486094 9 14 0 -1.464740 -0.891480 -0.149163 10 1 0 -0.538190 0.253320 -0.167044 11 6 0 4.071810 -0.582468 0.947070 12 6 0 2.349850 -0.737615 -1.129956 13 6 0 -3.119193 -0.237332 -0.687606 14 6 0 -4.308041 -0.900987 -0.369285 15 6 0 -3.200390 0.963913 -1.394728 16 6 0 -5.537317 -0.382786 -0.749725 17 6 0 -4.427669 1.485374 -1.783468 18 6 0 -5.596866 0.811247 -1.458816 19 1 0 -4.268997 -1.825163 0.196451 20 1 0 -2.293170 1.508267 -1.637770 21 1 0 -6.450305 -0.904395 -0.490643 22 1 0 -4.473425 2.418717 -2.330479 23 1 0 -6.556207 1.218189 -1.753465 24 1 0 1.656376 -1.580439 -1.181461 25 1 0 1.984015 0.030780 -1.810183 26 6 0 4.395884 -1.662215 -0.091014 27 6 0 3.796384 -1.173608 -1.414105 28 1 0 1.532795 5.423920 0.768939 29 1 0 3.721467 2.059742 -0.704465 30 1 0 0.459592 1.457370 2.004300 31 1 0 5.468218 -1.839694 -0.169494 32 1 0 3.924391 -2.604482 0.201484 33 1 0 4.376966 -0.319790 -1.772881 34 1 0 4.692174 0.302221 0.786077 35 1 0 4.188287 -0.903142 1.981463 36 1 0 3.352714 4.491091 -0.621227 37 1 0 0.081114 3.915422 2.083197 38 1 0 3.834350 -1.940660 -2.187437 39 8 0 -0.824538 -2.124085 -1.053448 40 8 0 -1.678233 -1.737607 1.248656 41 6 0 -0.886096 -3.343039 -0.310486 42 6 0 -0.950737 -2.965487 1.174495 43 1 0 -1.777385 -3.900524 -0.613329 44 1 0 -0.004400 -3.944649 -0.535213 45 1 0 -1.478282 -3.723536 1.754295 46 1 0 0.047776 -2.807936 1.582617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808585 0.000000 3 C 2.805449 1.394054 0.000000 4 C 2.757353 1.391237 2.409287 0.000000 5 C 4.092001 2.409454 1.386283 2.780688 0.000000 6 C 4.060656 2.408263 2.778700 1.389021 2.407819 7 C 4.587479 2.779472 2.403630 2.404879 1.390416 8 O 1.488743 2.741393 4.025750 3.035853 5.150156 9 Si 3.927957 4.434986 5.523257 4.264111 6.309258 10 H 2.999324 3.085864 4.107220 2.958408 4.839071 11 C 1.822626 2.954069 3.412426 4.066004 4.721414 12 C 1.828956 2.956914 3.412852 4.053810 4.710034 13 C 5.596599 5.705362 6.645841 5.275373 7.144042 14 C 6.741972 6.966521 7.980657 6.448323 8.477135 15 C 5.989965 5.728809 6.439459 5.269575 6.713511 16 C 7.980789 8.026012 8.951437 7.415996 9.295358 17 C 7.357443 6.979043 7.608296 6.418838 7.719317 18 C 8.248159 8.031292 8.787404 7.403211 8.958641 19 H 6.805568 7.258265 8.378259 6.775124 8.992608 20 H 5.409850 4.965778 5.526133 4.611941 5.748583 21 H 8.872168 8.994492 9.968691 8.352141 10.328636 22 H 7.853047 7.274588 7.730945 6.722349 7.677167 23 H 9.297165 9.003343 9.706054 8.332679 9.785697 24 H 2.368079 3.706837 4.374598 4.580536 5.630416 25 H 2.458104 2.929402 3.124039 3.971704 4.254090 26 C 2.638861 4.058304 4.377473 5.263076 5.743680 27 C 2.693391 3.854815 3.966092 5.139456 5.299328 28 H 5.670036 3.862095 3.383816 3.386034 2.145784 29 H 2.957772 2.156899 1.085156 3.395978 2.139889 30 H 2.848755 2.136510 3.384396 1.083437 3.863982 31 H 3.637207 4.882350 4.996941 6.129596 6.303396 32 H 2.927395 4.608022 5.170833 5.660081 6.551931 33 H 3.151632 3.840540 3.561423 5.210736 4.792396 34 H 2.424951 2.895929 2.923077 4.096312 4.127581 35 H 2.419986 3.518019 4.145867 4.375303 5.354875 36 H 4.948247 3.390250 2.142931 3.863132 1.082444 37 H 4.901918 3.388694 3.861284 2.144910 3.389230 38 H 3.633550 4.862368 4.961099 6.106735 6.256880 39 O 4.054502 5.045173 6.000835 5.290638 7.002070 40 O 4.337805 5.088044 6.371294 4.761742 7.211522 41 C 4.594392 5.866220 6.946470 6.078602 8.032715 42 C 4.329703 5.526667 6.786052 5.498227 7.818865 43 H 5.666064 6.859640 7.927780 6.987763 8.961363 44 H 4.566128 6.058808 7.057427 6.483546 8.252880 45 H 5.315044 6.518906 7.811347 6.402905 8.826762 46 H 3.602485 4.960094 6.230518 5.052595 7.338226 6 7 8 9 10 6 C 0.000000 7 C 1.387858 0.000000 8 O 4.421859 5.308936 0.000000 9 Si 5.242791 6.187117 3.248048 0.000000 10 H 3.911380 4.755798 2.752141 1.472882 0.000000 11 C 5.215270 5.483018 2.799837 5.652485 4.815796 12 C 5.193747 5.462729 2.807756 3.941665 3.201550 13 C 5.890124 6.803039 5.005020 1.858775 2.678301 14 C 7.053282 8.054078 5.946547 2.851826 3.947798 15 C 5.599648 6.324412 5.689194 2.829558 3.016531 16 C 7.827002 8.771886 7.250957 4.147931 5.073009 17 C 6.548182 7.215569 7.044028 4.135135 4.388488 18 C 7.604279 8.398658 7.727243 4.657138 5.250729 19 H 7.521933 8.604379 5.832370 2.975748 4.286158 20 H 4.874271 5.444380 5.359389 2.942963 2.611107 21 H 8.778168 9.772114 8.038784 4.997263 6.033085 22 H 6.657967 7.155477 7.702609 4.976719 4.985526 23 H 8.423708 9.171202 8.792954 5.739994 6.297954 24 H 5.792535 6.237071 2.773323 3.358820 3.034441 25 H 4.909989 5.026452 3.482285 3.937443 3.018434 26 C 6.445735 6.646685 3.523022 5.911373 5.293406 27 C 6.226983 6.293026 3.810150 5.418403 4.730730 28 H 2.144845 1.082624 6.357601 7.050702 5.648021 29 H 3.863815 3.384120 4.377712 5.992897 4.657968 30 H 2.158157 3.393886 2.560796 3.722572 2.675825 31 H 7.235875 7.309266 4.546554 6.997530 6.360633 32 H 6.946411 7.326619 3.355527 5.665692 5.312013 33 H 6.118647 5.944992 4.489934 6.090059 5.202492 34 H 5.028653 5.040342 3.624640 6.340913 5.316723 35 H 5.536908 5.950004 2.889459 6.041226 5.319123 36 H 3.388915 2.148455 6.119120 7.238976 5.770972 37 H 1.082586 2.145916 5.003954 5.520814 4.342593 38 H 7.199741 7.263446 4.562005 5.773707 5.292886 39 O 6.404396 7.177564 3.558657 1.657379 2.553383 40 O 5.839783 6.981518 3.145485 1.647849 2.695866 41 C 7.296422 8.185364 3.769199 2.524083 3.615994 42 C 6.733389 7.794893 3.107869 2.513518 3.511501 43 H 8.142601 9.056144 4.816417 3.060645 4.357660 44 H 7.769178 8.565738 3.902191 3.406387 4.247756 45 H 7.610659 8.737481 4.006446 3.412313 4.515606 46 H 6.370739 7.397063 2.315398 2.993254 3.574347 11 12 13 14 15 11 C 0.000000 12 C 2.702454 0.000000 13 C 7.382533 5.509662 0.000000 14 C 8.488589 6.703195 1.398259 0.000000 15 C 7.794883 5.811236 1.396282 2.399225 0.000000 16 C 9.759831 7.904294 2.423291 1.387222 2.773239 17 C 9.163675 7.162647 2.425023 2.776499 1.388976 18 C 10.060517 8.102925 2.798776 2.404141 2.402189 19 H 8.466214 6.837489 2.150539 1.084289 3.384187 20 H 7.180915 5.182614 2.152264 3.387222 1.085559 21 H 10.624761 8.824922 3.402951 2.145700 3.856150 22 H 9.631744 7.613197 3.404053 3.859284 2.147721 23 H 11.112605 9.139572 3.881709 3.385426 3.384502 24 H 3.370595 1.092662 4.985367 6.057686 5.487020 25 H 3.512464 1.089483 5.232092 6.521836 5.284069 26 C 1.532481 2.473973 7.672196 8.741580 8.142457 27 C 2.449582 1.537300 7.016381 8.176043 7.316024 28 H 6.523421 6.499069 7.470762 8.684203 6.853915 29 H 3.135536 3.144453 7.216056 8.564536 7.041975 30 H 4.280980 4.267855 4.788117 5.824610 5.019199 31 H 2.185701 3.444022 8.750979 9.823255 9.192724 32 H 2.160132 2.781566 7.483713 8.426186 8.126736 33 H 2.749591 2.167287 7.574762 8.816872 7.694623 34 H 1.092450 3.199832 7.967453 9.153494 8.215006 35 H 1.089204 3.617759 7.808104 8.815533 8.335293 36 H 5.358886 5.348262 8.015482 9.371508 7.482143 37 H 6.119432 6.092804 5.929980 6.962553 5.619220 38 H 3.424355 2.183878 7.314545 8.407445 7.651960 39 O 5.509345 3.464808 2.993178 3.754842 3.911122 40 O 5.872673 4.783641 2.841883 3.198993 4.074635 41 C 5.812316 4.234514 3.843743 4.204377 5.008131 42 C 5.563854 4.600845 3.951259 4.232837 5.205961 43 H 6.903435 5.225415 3.901916 3.932048 5.128185 44 H 5.487887 4.022596 4.844519 5.273779 5.920059 45 H 6.428175 5.647054 4.561698 4.525916 5.903743 46 H 4.642141 4.116288 4.668148 5.139992 5.800173 16 17 18 19 20 16 C 0.000000 17 C 2.406235 0.000000 18 C 1.389990 1.388116 0.000000 19 H 2.141106 3.860688 3.384346 0.000000 20 H 3.858652 2.139588 3.381163 4.287192 0.000000 21 H 1.082934 3.387248 2.146892 2.465363 4.941519 22 H 3.388078 1.082795 2.146130 4.943449 2.462170 23 H 2.146800 2.145452 1.082938 4.277323 4.274461 24 H 7.305477 6.839388 7.642421 6.088398 5.034604 25 H 7.606972 6.574667 7.629045 6.824314 4.528466 26 C 10.036898 9.519811 10.384794 8.671180 7.562265 27 C 9.390674 8.651107 9.600769 8.250381 6.657713 28 H 9.274193 7.586439 8.779049 9.302567 5.980184 29 H 9.575650 8.240301 9.431814 8.930379 6.111550 30 H 6.850820 6.183307 7.006520 6.033482 4.565628 31 H 11.116701 10.563597 11.451022 9.744100 8.579267 32 H 9.765482 9.509147 10.250762 8.230369 7.678257 33 H 9.967137 8.987788 10.042669 8.994282 6.917425 34 H 10.366793 9.548505 10.543386 9.229086 7.491636 35 H 10.115213 9.701258 10.513033 8.692644 7.805320 36 H 10.139223 8.421371 9.712764 9.932479 6.465803 37 H 7.620157 6.417581 7.377073 7.445643 5.027645 38 H 9.608440 8.953315 9.851482 8.447514 7.052923 39 O 5.033354 5.152056 5.617438 3.676398 3.961350 40 O 4.552098 5.209681 5.402105 2.797653 4.386946 41 C 5.530812 6.166521 6.384990 3.742319 5.222711 42 C 5.604434 6.375638 6.540990 3.642494 5.452103 43 H 5.150745 6.115647 6.124056 3.342304 5.529063 44 H 6.583772 7.113973 7.399139 4.818127 6.015679 45 H 5.822928 6.953229 6.917447 3.717364 6.288236 46 H 6.520309 7.056390 7.362797 4.639163 5.872012 21 22 23 24 25 21 H 0.000000 22 H 4.282070 0.000000 23 H 2.472103 2.472285 0.000000 24 H 8.164101 7.408641 8.695173 0.000000 25 H 8.587984 6.904454 8.622560 1.760302 0.000000 26 C 10.879973 10.016679 11.445906 2.949689 3.411581 27 C 10.291738 9.062796 10.630709 2.190723 2.211811 28 H 10.264696 7.396777 9.459527 7.271889 5.995117 29 H 10.597017 8.362359 10.365288 4.212250 2.891028 30 H 7.716822 6.636954 7.962376 4.561759 4.348482 31 H 11.959478 11.029062 12.507854 3.952395 4.281379 32 H 10.535827 10.107754 11.325969 2.846945 3.841415 33 H 10.918594 9.281151 11.040835 3.056243 2.418782 34 H 11.280105 9.909626 11.567815 4.078196 3.761432 35 H 10.922039 10.229998 11.571252 4.107723 4.484150 36 H 11.190509 8.274342 10.496693 6.328894 4.814699 37 H 8.515557 6.516478 8.127057 6.583611 5.819784 38 H 10.475069 9.383164 10.868778 2.425967 2.729952 39 O 5.783912 5.965085 6.671795 2.543005 3.619953 40 O 5.147045 6.156162 6.445470 4.129139 5.088785 41 C 6.077817 7.081464 7.418702 3.213957 4.676459 42 C 6.104591 7.326925 7.582703 3.777026 5.147686 43 H 5.552299 7.081670 7.094947 4.182856 5.570973 44 H 7.127049 7.980451 8.430018 2.960626 4.624216 45 H 6.140710 7.961378 7.906348 4.799751 6.227992 46 H 7.081449 7.941756 8.423284 3.425561 4.828915 26 27 28 29 30 26 C 0.000000 27 C 1.532549 0.000000 28 H 7.690911 7.308685 0.000000 29 H 3.831987 3.311156 4.275383 0.000000 30 H 5.442109 5.453596 4.290851 4.282533 0.000000 31 H 1.089751 2.188095 8.314343 4.306151 6.378271 32 H 1.093494 2.161924 8.396248 4.755724 5.635035 33 H 2.152008 1.093069 6.894952 2.689491 5.724614 34 H 2.171655 2.796660 6.017788 2.500574 4.553371 35 H 2.216856 3.428793 6.968038 4.026265 4.413128 36 H 6.263586 5.737099 2.472820 2.460562 4.946414 37 H 7.379327 7.206425 2.471886 4.946391 2.488271 38 H 2.188114 1.089887 8.262830 4.267923 6.364452 39 O 5.328453 4.731427 8.114832 6.188083 4.881150 40 O 6.220554 6.113903 7.863096 6.884134 3.917801 41 C 5.547310 5.277312 9.158370 7.111603 5.496638 42 C 5.646803 5.696212 8.758684 7.114275 4.715852 43 H 6.587268 6.256534 9.990656 8.109899 6.368915 44 H 4.976878 4.785089 9.582999 7.068483 5.987171 45 H 6.493076 6.660554 9.680571 8.156543 5.537115 46 H 4.797892 5.069855 8.404214 6.513144 4.305838 31 32 33 34 35 31 H 0.000000 32 H 1.762364 0.000000 33 H 2.464100 3.053320 0.000000 34 H 2.470457 3.062705 2.652266 0.000000 35 H 2.672446 2.476393 3.804076 1.770805 0.000000 36 H 6.690162 7.165949 5.051730 4.617498 6.047307 37 H 8.198589 7.798767 7.159658 5.999968 6.332281 38 H 2.598426 2.481071 1.758837 3.822063 4.310620 39 O 6.360899 4.935379 5.552361 6.301185 5.985800 40 O 7.286517 5.765192 6.914139 6.704995 5.970711 41 C 6.531250 4.893706 6.243272 6.753330 6.079102 42 C 6.654074 4.984370 6.638611 6.532322 5.595894 43 H 7.546044 5.903719 7.214032 7.840702 7.162855 44 H 5.874873 4.215942 5.819604 6.468348 5.758737 45 H 7.450079 5.731699 7.636124 7.430928 6.333737 46 H 5.778285 4.120324 6.015989 5.646060 4.575058 36 37 38 39 40 36 H 0.000000 37 H 4.283535 0.000000 38 H 6.637199 8.162034 0.000000 39 O 7.835612 6.865449 4.798418 0.000000 40 O 8.222138 5.979004 6.498964 2.485526 0.000000 41 C 8.912780 7.703925 5.269935 1.428856 2.373987 42 C 8.794592 7.016933 5.937164 2.384871 1.429140 43 H 9.835506 8.474331 6.149021 2.063337 2.855702 44 H 9.079610 8.285173 4.634848 2.062922 3.294684 45 H 9.821493 7.803433 6.851274 3.296823 2.059021 46 H 8.309954 6.742050 5.413282 2.859619 2.058213 41 42 43 44 45 41 C 0.000000 42 C 1.533588 0.000000 43 H 1.094030 2.180357 0.000000 44 H 1.090791 2.185729 1.775254 0.000000 45 H 2.181464 1.090464 2.392997 2.731861 0.000000 46 H 2.177679 1.090143 3.057309 2.404171 1.787917 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): 0.3083320 0.1466123 0.1128364 Leave Link 202 at Tue Mar 13 15:00:39 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 2252.1012447033 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033690176 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.0978756856 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3748 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 416.930 Ang**2 GePol: Cavity volume = 529.338 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090685911 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.0888070945 Hartrees. Leave Link 301 at Tue Mar 13 15:00:39 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= 50852 LenP2D= 107855. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 15:00:43 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 15:00:43 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000049 0.000023 -0.000153 Rot= 1.000000 0.000031 -0.000002 -0.000027 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76632486457 Leave Link 401 at Tue Mar 13 15:00:52 2018, MaxMem= 3087007744 cpu: 112.8 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 7.10D-15 for 3325 857. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-11 for 3748 3733. E= -1556.37794415051 DIIS: error= 4.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37794415051 IErMin= 1 ErrMin= 4.20D-04 ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 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= 0.735 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=8.11D-04 OVMax= 2.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 1.00D+00 E= -1556.37813816745 Delta-E= -0.000194016934 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37813816745 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=1.73D-04 DE=-1.94D-04 OVMax= 8.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 1.16D+00 E= -1556.37815046081 Delta-E= -0.000012293360 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37815046081 IErMin= 3 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 3.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01-0.325D-01 0.104D+01 Coeff: -0.119D-01-0.325D-01 0.104D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=6.69D-05 DE=-1.23D-05 OVMax= 2.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.18D+00 1.19D+00 E= -1556.37815097468 Delta-E= -0.000000513870 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37815097468 IErMin= 4 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-02-0.114D+00 0.546D+00 0.565D+00 Coeff: 0.356D-02-0.114D+00 0.546D+00 0.565D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=4.67D-05 DE=-5.14D-07 OVMax= 7.41D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.77D-07 CP: 1.00D+00 1.19D+00 1.27D+00 6.33D-01 E= -1556.37815113051 Delta-E= -0.000000155828 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37815113051 IErMin= 5 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-09 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.405D-01 0.830D-01 0.200D+00 0.755D+00 Coeff: 0.273D-02-0.405D-01 0.830D-01 0.200D+00 0.755D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=7.27D-06 DE=-1.56D-07 OVMax= 1.61D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 1.19D+00 1.28D+00 6.92D-01 8.71D-01 E= -1556.37815113844 Delta-E= -0.000000007936 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37815113844 IErMin= 6 ErrMin= 5.31D-07 ErrMax= 5.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-10 BMatP= 7.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03-0.384D-02-0.157D-01 0.201D-01 0.236D+00 0.762D+00 Coeff: 0.588D-03-0.384D-02-0.157D-01 0.201D-01 0.236D+00 0.762D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=2.72D-06 DE=-7.94D-09 OVMax= 3.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.19D+00 1.29D+00 7.00D-01 9.33D-01 CP: 8.81D-01 E= -1556.37815113913 Delta-E= -0.000000000686 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37815113913 IErMin= 7 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-11 BMatP= 5.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.400D-02-0.178D-01-0.180D-01-0.236D-02 0.299D+00 Coeff-Com: 0.735D+00 Coeff: -0.123D-03 0.400D-02-0.178D-01-0.180D-01-0.236D-02 0.299D+00 Coeff: 0.735D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.16D-06 DE=-6.86D-10 OVMax= 1.52D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.14D-09 CP: 1.00D+00 1.19D+00 1.29D+00 7.00D-01 9.40D-01 CP: 9.81D-01 8.93D-01 E= -1556.37815113910 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 6.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37815113913 IErMin= 8 ErrMin= 6.76D-08 ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 7.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-04 0.195D-02-0.766D-02-0.869D-02-0.756D-02 0.112D+00 Coeff-Com: 0.329D+00 0.580D+00 Coeff: -0.739D-04 0.195D-02-0.766D-02-0.869D-02-0.756D-02 0.112D+00 Coeff: 0.329D+00 0.580D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=4.08D-07 DE= 2.41D-11 OVMax= 4.51D-07 Error on total polarization charges = 0.01627 SCF Done: E(RM062X) = -1556.37815114 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.550736930325D+03 PE=-8.162967710237D+03 EE= 2.803763821678D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 15:18:52 2018, MaxMem= 3087007744 cpu: 12882.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 15:18:52 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 0.45589635D+02 Leave Link 801 at Tue Mar 13 15:18:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 15:18:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 15:18:53 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 15:18:53 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 15:18:53 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= 50852 LenP2D= 107855. LDataN: DoStor=T MaxTD1= 7 Len= 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 Tue Mar 13 15:19:19 2018, MaxMem= 3087007744 cpu: 304.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 15:19:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 15:24:33 2018, MaxMem= 3087007744 cpu: 3758.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.43735065D+00 6.21925143D-01-9.57176460D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000105538 -0.000100325 -0.000002721 2 6 -0.000001615 -0.000010603 0.000017425 3 6 -0.000106998 -0.000067878 -0.000100975 4 6 0.000144733 -0.000074236 0.000116596 5 6 -0.000143046 -0.000011549 -0.000072965 6 6 0.000114058 -0.000022057 0.000146463 7 6 0.000007345 -0.000082402 0.000028991 8 8 0.000118441 -0.000076728 0.000052280 9 14 -0.000080270 0.000178015 0.000208872 10 1 -0.000005937 0.000005015 0.000011952 11 6 0.000068436 0.000000610 -0.000075649 12 6 -0.000013676 -0.000026925 -0.000015809 13 6 -0.000060575 0.000015746 0.000018158 14 6 0.000020431 -0.000036367 -0.000152197 15 6 -0.000033788 0.000065398 0.000050968 16 6 -0.000004297 -0.000125404 -0.000229992 17 6 -0.000061808 -0.000022482 -0.000023912 18 6 0.000021837 -0.000071478 -0.000197572 19 1 0.000005896 -0.000000289 -0.000019163 20 1 -0.000034970 -0.000005816 0.000022642 21 1 0.000036097 0.000002183 -0.000039440 22 1 -0.000008477 -0.000003996 0.000003751 23 1 0.000013112 -0.000010413 -0.000021161 24 1 0.000006969 -0.000001692 0.000000529 25 1 -0.000003499 -0.000015588 0.000010457 26 6 0.000066344 0.000045582 -0.000115011 27 6 -0.000018589 0.000049131 -0.000077564 28 1 0.000000670 -0.000002495 0.000002855 29 1 -0.000049512 0.000002845 0.000005840 30 1 0.000034180 0.000005073 0.000002598 31 1 -0.000001545 0.000010359 -0.000011542 32 1 0.000010646 0.000004808 -0.000012950 33 1 -0.000007258 0.000005301 -0.000002074 34 1 0.000002032 0.000002067 -0.000005257 35 1 0.000009297 0.000000087 -0.000009218 36 1 -0.000040435 -0.000014489 0.000003151 37 1 0.000048367 -0.000014090 -0.000001891 38 1 -0.000004101 0.000007852 -0.000007463 39 8 0.000007636 0.000114280 0.000144705 40 8 -0.000078489 0.000103532 0.000112941 41 6 -0.000010193 0.000080950 0.000101394 42 6 -0.000060836 0.000072926 0.000100347 43 1 0.000002602 0.000007082 0.000006048 44 1 -0.000000450 0.000007277 0.000011189 45 1 -0.000005977 0.000006210 0.000005318 46 1 -0.000008327 0.000004972 0.000009059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229992 RMS 0.000064387 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 15:24:33 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.323619 -0.188570 0.614447 2 6 2.110062 1.606885 0.655867 3 6 2.924576 2.460587 -0.086524 4 6 1.086785 2.134527 1.436917 5 6 2.718107 3.830756 -0.044237 6 6 0.879329 3.507404 1.476265 7 6 1.694372 4.353875 0.737793 8 8 1.341638 -0.890210 1.486094 9 14 -1.464740 -0.891480 -0.149163 10 1 -0.538190 0.253320 -0.167044 11 6 4.071810 -0.582468 0.947070 12 6 2.349850 -0.737615 -1.129956 13 6 -3.119193 -0.237332 -0.687606 14 6 -4.308041 -0.900987 -0.369285 15 6 -3.200390 0.963913 -1.394728 16 6 -5.537317 -0.382786 -0.749725 17 6 -4.427669 1.485374 -1.783468 18 6 -5.596866 0.811247 -1.458816 19 1 -4.268997 -1.825163 0.196451 20 1 -2.293170 1.508267 -1.637770 21 1 -6.450305 -0.904395 -0.490643 22 1 -4.473425 2.418717 -2.330479 23 1 -6.556207 1.218189 -1.753465 24 1 1.656376 -1.580439 -1.181461 25 1 1.984015 0.030780 -1.810183 26 6 4.395884 -1.662215 -0.091014 27 6 3.796384 -1.173608 -1.414105 28 1 1.532795 5.423920 0.768939 29 1 3.721467 2.059742 -0.704465 30 1 0.459592 1.457370 2.004300 31 1 5.468218 -1.839694 -0.169494 32 1 3.924391 -2.604482 0.201484 33 1 4.376966 -0.319790 -1.772881 34 1 4.692174 0.302221 0.786077 35 1 4.188287 -0.903142 1.981463 36 1 3.352714 4.491091 -0.621227 37 1 0.081114 3.915422 2.083197 38 1 3.834350 -1.940660 -2.187437 39 8 -0.824538 -2.124085 -1.053448 40 8 -1.678233 -1.737607 1.248656 41 6 -0.886096 -3.343039 -0.310486 42 6 -0.950737 -2.965487 1.174495 43 1 -1.777385 -3.900524 -0.613329 44 1 -0.004400 -3.944649 -0.535213 45 1 -1.478282 -3.723536 1.754295 46 1 0.047776 -2.807936 1.582617 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 14.16951 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. Point Number 54 in FORWARD 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 15:24:33 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.325746 -0.190790 0.614290 2 6 0 2.110679 1.604447 0.656317 3 6 0 2.919035 2.458263 -0.092631 4 6 0 1.092929 2.131773 1.444711 5 6 0 2.711997 3.828320 -0.049506 6 6 0 0.885025 3.504550 1.485104 7 6 0 1.693935 4.351172 0.740086 8 8 0 1.346450 -0.893426 1.488166 9 14 0 -1.466462 -0.887164 -0.144087 10 1 0 -0.540659 0.258328 -0.158796 11 6 0 4.075382 -0.582298 0.942742 12 6 0 2.348821 -0.739206 -1.130275 13 6 0 -3.120273 -0.235428 -0.687378 14 6 0 -4.308383 -0.904226 -0.377128 15 6 0 -3.202062 0.967375 -1.391732 16 6 0 -5.537482 -0.389597 -0.762885 17 6 0 -4.429183 1.485414 -1.785607 18 6 0 -5.597596 0.806100 -1.469155 19 1 0 -4.268979 -1.829804 0.186324 20 1 0 -2.295534 1.515531 -1.628706 21 1 0 -6.449913 -0.915300 -0.510204 22 1 0 -4.475417 2.420030 -2.330402 23 1 0 -6.556823 1.210200 -1.768048 24 1 0 1.657870 -1.584174 -1.179968 25 1 0 1.978397 0.028141 -1.809212 26 6 0 4.399619 -1.659761 -0.097662 27 6 0 3.795849 -1.170650 -1.418614 28 1 0 1.531908 5.421127 0.771934 29 1 0 3.711383 2.057425 -0.716420 30 1 0 0.470123 1.454465 2.016712 31 1 0 5.472190 -1.834551 -0.178890 32 1 0 3.931055 -2.603597 0.194487 33 1 0 4.373309 -0.314647 -1.777289 34 1 0 4.693600 0.303904 0.781801 35 1 0 4.194701 -0.904287 1.976404 36 1 0 3.341677 4.488759 -0.631745 37 1 0 0.091151 3.912368 2.097832 38 1 0 3.834123 -1.936342 -2.193284 39 8 0 -0.824087 -2.119339 -1.047323 40 8 0 -1.681669 -1.733238 1.253503 41 6 0 -0.886540 -3.338405 -0.304644 42 6 0 -0.954256 -2.961297 1.180337 43 1 0 -1.776985 -3.896228 -0.609363 44 1 0 -0.004143 -3.939619 -0.527700 45 1 0 -1.483228 -3.719448 1.758714 46 1 0 0.043453 -2.804182 1.590535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808562 0.000000 3 C 2.805212 1.394046 0.000000 4 C 2.757488 1.391206 2.409291 0.000000 5 C 4.091829 2.409436 1.386283 2.780708 0.000000 6 C 4.060731 2.408217 2.778698 1.389019 2.407837 7 C 4.587421 2.779422 2.403620 2.404877 1.390424 8 O 1.488749 2.741420 4.025638 3.036114 5.150149 9 Si 3.929492 4.432235 5.516078 4.264826 6.301131 10 H 3.002607 3.083187 4.100436 2.957979 4.830792 11 C 1.822742 2.953634 3.413818 4.063642 4.721962 12 C 1.828879 2.956574 3.409642 4.055902 4.707680 13 C 5.599594 5.705569 6.639499 5.282094 7.136967 14 C 6.745632 6.968917 7.976393 6.458371 8.472901 15 C 5.993507 5.729361 6.432592 5.277137 6.705421 16 C 7.985391 8.030237 8.948308 7.429208 9.292665 17 C 7.361945 6.981902 7.603218 6.430121 7.713605 18 C 8.253113 8.035701 8.783932 7.416950 8.955364 19 H 6.808811 7.260510 8.374537 6.784370 8.989104 20 H 5.412836 4.964267 5.517246 4.615986 5.737441 21 H 8.877025 8.999646 9.966568 8.366648 10.327379 22 H 7.857698 7.277522 7.725737 6.733576 7.671029 23 H 9.302598 9.008805 9.703431 8.348043 9.783607 24 H 2.367898 3.707329 4.371972 4.584361 5.628874 25 H 2.458037 2.929347 3.120408 3.974586 4.251599 26 C 2.639261 4.057435 4.376103 5.262019 5.741900 27 C 2.693330 3.853090 3.961824 5.139106 5.295177 28 H 5.669978 3.862045 3.383808 3.386028 2.145789 29 H 2.957238 2.156815 1.085173 3.395927 2.140004 30 H 2.849033 2.136491 3.384392 1.083429 3.863993 31 H 3.637471 4.880987 4.995427 6.127458 6.301072 32 H 2.928292 4.608112 5.170015 5.660544 6.550969 33 H 3.150795 3.837298 3.555562 5.208373 4.786373 34 H 2.424771 2.894588 2.924889 4.092113 4.127872 35 H 2.420212 3.518455 4.149094 4.372797 5.357266 36 H 4.948020 3.390238 2.142938 3.863149 1.082442 37 H 4.902063 3.388651 3.861279 2.144911 3.389241 38 H 3.633817 4.860831 4.956075 6.107267 6.251902 39 O 4.049901 5.038038 5.989728 5.287451 6.991007 40 O 4.341326 5.087109 6.367672 4.761646 7.206460 41 C 4.590283 5.859911 6.937486 6.074651 8.023497 42 C 4.330649 5.523988 6.781922 5.495473 7.813630 43 H 5.662154 6.853707 7.918281 6.985157 8.951705 44 H 4.559192 6.050705 7.047492 6.477327 8.242994 45 H 5.316898 6.517308 7.808426 6.400935 8.822605 46 H 3.604404 4.958043 6.228591 5.048397 7.334912 6 7 8 9 10 6 C 0.000000 7 C 1.387860 0.000000 8 O 4.422117 5.309065 0.000000 9 Si 5.241270 6.181426 3.252194 0.000000 10 H 3.908061 4.748975 2.756847 1.472915 0.000000 11 C 5.212952 5.481923 2.800242 5.655632 4.819531 12 C 5.195418 5.462515 2.807981 3.943455 3.207482 13 C 5.894873 6.800820 5.011743 1.858768 2.679105 14 C 7.062344 8.055755 5.954542 2.851511 3.949043 15 C 5.605152 6.321828 5.696082 2.829884 3.017605 16 C 7.840053 8.776514 7.260137 4.147733 5.074738 17 C 6.558603 7.216943 7.052263 4.135388 4.390088 18 C 7.617982 8.403255 7.736531 4.657168 5.252590 19 H 7.530333 8.606245 5.839918 2.975205 4.287163 20 H 4.875240 5.437637 5.364887 2.943534 2.611662 21 H 8.793045 9.778609 8.048431 4.996961 6.034912 22 H 6.668479 7.156683 7.710681 4.977079 4.987098 23 H 8.439677 9.177769 8.802834 5.740031 6.299998 24 H 5.796121 6.238288 2.773635 3.364568 3.044855 25 H 4.912576 5.026771 3.481572 3.934142 3.020348 26 C 6.444193 6.644836 3.524763 5.916922 5.299920 27 C 6.225912 6.290353 3.811269 5.421872 4.736500 28 H 2.144840 1.082623 6.357748 7.044420 5.640593 29 H 3.863830 3.384195 4.377285 5.983999 4.650544 30 H 2.158147 3.393877 2.561231 3.728624 2.680533 31 H 7.233047 7.306359 4.548244 7.003117 6.366703 32 H 6.946471 7.326063 3.358344 5.673973 5.320870 33 H 6.115358 5.940209 4.489995 6.090816 5.205277 34 H 5.024342 5.037867 3.624356 6.342103 5.318295 35 H 5.534725 5.949972 2.889814 6.045291 5.323006 36 H 3.388932 2.148465 6.119057 7.228870 5.761316 37 H 1.082583 2.145912 5.004311 5.521582 4.340917 38 H 7.199377 7.260708 4.563908 5.778943 5.300419 39 O 6.400186 7.169573 3.555671 1.657328 2.554039 40 O 5.837464 6.976987 3.151168 1.647851 2.694964 41 C 7.291617 8.178013 3.765413 2.524019 3.616268 42 C 6.729266 7.789668 3.108713 2.513660 3.511457 43 H 8.139079 9.049193 4.813761 3.060616 4.357964 44 H 7.762580 8.557333 3.894497 3.406320 4.248141 45 H 7.607209 8.733090 4.008326 3.412150 4.515305 46 H 6.365490 7.392323 2.315010 2.993946 3.574956 11 12 13 14 15 11 C 0.000000 12 C 2.702412 0.000000 13 C 7.386140 5.510076 0.000000 14 C 8.493127 6.701703 1.398267 0.000000 15 C 7.798234 5.813181 1.396259 2.399220 0.000000 16 C 9.764909 7.902593 2.423296 1.387204 2.773266 17 C 9.167713 7.163779 2.425005 2.776470 1.389003 18 C 10.065356 8.102367 2.798764 2.404123 2.402205 19 H 8.470938 6.835064 2.150561 1.084309 3.384196 20 H 7.183440 5.186743 2.152242 3.387215 1.085552 21 H 10.630323 8.822313 3.402957 2.145689 3.856176 22 H 9.635539 7.615202 3.404027 3.859256 2.147730 23 H 11.117788 9.138787 3.881695 3.385400 3.384523 24 H 3.369573 1.092636 4.989230 6.058304 5.493103 25 H 3.513294 1.089491 5.227276 6.514888 5.281440 26 C 1.532480 2.473759 7.676279 8.745183 8.146288 27 C 2.449551 1.537262 7.017271 8.175221 7.317283 28 H 6.522235 6.498881 7.467865 8.685588 6.850389 29 H 3.139021 3.138311 7.206216 8.555883 7.031357 30 H 4.277816 4.271443 4.801956 5.841918 5.033854 31 H 2.185697 3.443886 8.754781 9.826719 9.195892 32 H 2.160177 2.781082 7.490470 8.432256 8.133222 33 H 2.749358 2.167355 7.572843 8.813615 7.692755 34 H 1.092451 3.200328 7.969064 9.156330 8.216198 35 H 1.089207 3.617455 7.813575 8.822786 8.340238 36 H 5.360313 5.344709 8.004864 9.363361 7.469822 37 H 6.116400 6.095481 5.939264 6.977170 5.629857 38 H 3.424369 2.183860 7.316043 8.406193 7.653885 39 O 5.507054 3.461068 2.991848 3.750464 3.911674 40 O 5.879190 4.786998 2.842540 3.200913 4.074577 41 C 5.811434 4.231437 3.842462 4.199939 5.008308 42 C 5.568962 4.602927 3.950994 4.231715 5.206020 43 H 6.902271 5.221150 3.900252 3.926065 5.128117 44 H 5.484188 4.017733 4.843221 5.269038 5.920458 45 H 6.434723 5.649132 4.560886 4.524245 5.903051 46 H 4.648963 4.120880 4.668677 5.140039 5.801028 16 17 18 19 20 16 C 0.000000 17 C 2.406232 0.000000 18 C 1.390008 1.388091 0.000000 19 H 2.141096 3.860679 3.384350 0.000000 20 H 3.858675 2.139622 3.381177 4.287199 0.000000 21 H 1.082932 3.387245 2.146916 2.465348 4.941542 22 H 3.388082 1.082796 2.146113 4.943442 2.462192 23 H 2.146802 2.145437 1.082936 4.277314 4.274485 24 H 7.305755 6.844077 7.644529 6.087251 5.043703 25 H 7.599851 6.571247 7.623420 6.816438 4.528951 26 C 10.040010 9.523079 10.387770 8.674915 7.566482 27 C 9.388881 8.651042 9.599318 8.249349 6.660680 28 H 9.278817 7.587191 8.783551 9.304258 5.972108 29 H 9.567214 8.230382 9.422819 8.922537 6.099916 30 H 6.871537 6.201756 7.027720 6.049448 4.576205 31 H 11.119434 10.566026 11.453296 9.748014 8.582689 32 H 9.770954 9.514955 10.256166 8.236466 7.685159 33 H 9.962851 8.984662 10.038424 8.991140 6.917015 34 H 10.370247 9.550535 10.546455 9.232286 7.491767 35 H 10.123438 9.707460 10.520759 8.700278 7.808680 36 H 10.131881 8.410574 9.704320 9.925500 6.450750 37 H 7.640164 6.434643 7.398252 7.459030 5.032711 38 H 9.605490 8.953035 9.848993 8.445954 7.057398 39 O 5.028817 5.151314 5.614493 3.670558 3.964271 40 O 4.553952 5.210062 5.403294 2.800422 4.386166 41 C 5.526003 6.165452 6.381775 3.736017 5.224853 42 C 5.603188 6.375358 6.540160 3.640842 5.452682 43 H 5.144061 6.113900 6.119493 3.333656 5.531282 44 H 6.578435 7.112967 7.395600 4.811442 6.018417 45 H 5.820940 6.952083 6.915761 3.715316 6.288040 46 H 6.520401 7.057155 7.363237 4.638781 5.873183 21 22 23 24 25 21 H 0.000000 22 H 4.282077 0.000000 23 H 2.472114 2.472283 0.000000 24 H 8.162849 7.414470 8.696870 0.000000 25 H 8.579855 6.902499 8.616782 1.760184 0.000000 26 C 10.882865 10.019785 11.448601 2.948608 3.411851 27 C 10.289123 9.063012 10.628658 2.190641 2.211968 28 H 10.271497 7.397231 9.466308 7.273241 5.995495 29 H 10.589219 8.352252 10.356629 4.206310 2.883649 30 H 7.738732 6.654929 7.985113 4.567585 4.352813 31 H 11.962079 11.031109 12.509720 3.951441 4.281841 32 H 10.540941 10.113391 11.331027 2.845298 3.841059 33 H 10.913680 9.278165 11.035988 3.056485 2.419530 34 H 11.284219 9.911340 11.571305 4.077871 3.763206 35 H 10.931200 10.235752 11.579605 4.106147 4.484676 36 H 11.184536 8.262689 10.489063 6.325842 4.810621 37 H 8.537784 6.533749 8.151215 6.588669 5.823565 38 H 10.470753 9.383242 10.865234 2.426295 2.729546 39 O 5.778246 5.965265 6.668548 2.542460 3.611933 40 O 5.149352 6.156220 6.446760 4.134794 5.087118 41 C 6.071640 7.081194 7.415084 3.212092 4.669606 42 C 6.102973 7.326838 7.581762 3.780305 5.145347 43 H 5.543647 7.080864 7.089782 4.179642 5.562661 44 H 7.120025 7.980424 8.425954 2.955648 4.616910 45 H 6.138338 7.960356 7.904482 4.802264 6.225541 46 H 7.081297 7.942690 8.423715 3.430809 4.829528 26 27 28 29 30 26 C 0.000000 27 C 1.532540 0.000000 28 H 7.688884 7.305851 0.000000 29 H 3.830666 3.304646 4.275488 0.000000 30 H 5.441500 5.454645 4.290835 4.282446 0.000000 31 H 1.089752 2.188104 8.311122 4.305445 6.376439 32 H 1.093495 2.161877 8.395568 4.754276 5.636172 33 H 2.152015 1.093091 6.889935 2.681477 5.723553 34 H 2.171603 2.796800 6.015178 2.506841 4.548247 35 H 2.216863 3.428729 6.967933 4.031953 4.408835 36 H 6.261691 5.731872 2.472830 2.460739 4.946422 37 H 7.377785 7.206057 2.471870 4.946404 2.488270 38 H 2.188130 1.089891 8.259846 4.259855 6.366956 39 O 5.329181 4.730927 8.106728 6.174572 4.882147 40 O 6.230017 6.120451 7.857731 6.880025 3.920988 41 C 5.550150 5.278717 9.150810 7.101087 5.495528 42 C 5.656081 5.703022 8.752876 7.110095 4.714587 43 H 6.588934 6.256208 9.983479 8.098125 6.369904 44 H 4.977530 4.785483 9.574553 7.057286 5.982900 45 H 6.503563 6.667866 9.675479 8.153682 5.536381 46 H 4.809979 5.079752 8.398888 6.512371 4.301133 31 32 33 34 35 31 H 0.000000 32 H 1.762368 0.000000 33 H 2.464250 3.053323 0.000000 34 H 2.470247 3.062675 2.652194 0.000000 35 H 2.672576 2.476367 3.803918 1.770792 0.000000 36 H 6.687930 7.164604 5.044725 4.619396 6.051037 37 H 8.195494 7.799064 7.156892 5.994621 6.328826 38 H 2.598347 2.481145 1.758882 3.822111 4.310621 39 O 6.362262 4.938418 5.550016 6.297830 5.983937 40 O 7.296556 5.777691 6.918155 6.709434 5.978418 41 C 6.535353 4.898806 6.243220 6.751647 6.078414 42 C 6.664553 4.996610 6.643437 6.535950 5.601497 43 H 7.548931 5.907519 7.212342 7.838680 7.162327 44 H 5.877347 4.218091 5.819276 6.464600 5.754482 45 H 7.462237 5.745119 7.641662 7.436055 6.341245 46 H 5.791566 4.135534 6.023925 5.651382 4.581632 36 37 38 39 40 36 H 0.000000 37 H 4.283542 0.000000 38 H 6.630447 8.162777 0.000000 39 O 7.822612 6.863757 4.800587 0.000000 40 O 8.215925 5.977345 6.507346 2.485623 0.000000 41 C 8.902208 7.700746 5.274220 1.428843 2.374155 42 C 8.788744 7.012984 5.946463 2.385017 1.429200 43 H 9.823910 8.473075 6.150974 2.063288 2.856200 44 H 9.068786 8.279867 4.638919 2.062943 3.294676 45 H 9.816754 7.799890 6.860902 3.296764 2.059040 46 H 8.306852 6.735849 5.425828 2.860057 2.058290 41 42 43 44 45 41 C 0.000000 42 C 1.533612 0.000000 43 H 1.094034 2.180368 0.000000 44 H 1.090796 2.185685 1.775252 0.000000 45 H 2.181439 1.090469 2.392767 2.732006 0.000000 46 H 2.177610 1.090124 3.057140 2.403831 1.787946 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): 0.3085434 0.1464726 0.1128570 Leave Link 202 at Tue Mar 13 15:24:34 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2252.0444443861 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033676660 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.0410767201 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3750 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.86D-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) = 6.05% GePol: Cavity surface area = 416.948 Ang**2 GePol: Cavity volume = 529.407 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090700268 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.0320066933 Hartrees. Leave Link 301 at Tue Mar 13 15:24:34 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= 50853 LenP2D= 107858. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 15:24:38 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 15:24:38 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000045 0.000029 -0.000147 Rot= 1.000000 0.000037 0.000000 -0.000030 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76637566377 Leave Link 401 at Tue Mar 13 15:24:47 2018, MaxMem= 3087007744 cpu: 113.6 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 7.54D-15 for 1283 463. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-12 for 3561 3101. E= -1556.37800172833 DIIS: error= 4.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37800172833 IErMin= 1 ErrMin= 4.20D-04 ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.34D-04 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= 0.735 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=8.11D-04 OVMax= 2.55D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -1556.37819424656 Delta-E= -0.000192518228 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37819424656 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=1.73D-04 DE=-1.93D-04 OVMax= 7.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 1.16D+00 E= -1556.37820643588 Delta-E= -0.000012189315 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37820643588 IErMin= 3 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 3.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01-0.262D-01 0.104D+01 Coeff: -0.125D-01-0.262D-01 0.104D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=6.60D-05 DE=-1.22D-05 OVMax= 2.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.18D+00 1.18D+00 E= -1556.37820694426 Delta-E= -0.000000508382 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37820694426 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-02-0.114D+00 0.545D+00 0.565D+00 Coeff: 0.352D-02-0.114D+00 0.545D+00 0.565D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=4.59D-05 DE=-5.08D-07 OVMax= 7.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.19D+00 1.26D+00 6.33D-01 E= -1556.37820710347 Delta-E= -0.000000159215 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37820710347 IErMin= 5 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.416D-01 0.879D-01 0.202D+00 0.749D+00 Coeff: 0.276D-02-0.416D-01 0.879D-01 0.202D+00 0.749D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.19D-05 DE=-1.59D-07 OVMax= 1.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.19D+00 1.28D+00 6.90D-01 8.44D-01 E= -1556.37820711127 Delta-E= -0.000000007797 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37820711127 IErMin= 6 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 8.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.523D-02-0.129D-01 0.254D-01 0.259D+00 0.733D+00 Coeff: 0.681D-03-0.523D-02-0.129D-01 0.254D-01 0.259D+00 0.733D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=5.13D-06 DE=-7.80D-09 OVMax= 4.03D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.51D-08 CP: 1.00D+00 1.19D+00 1.28D+00 6.98D-01 9.19D-01 CP: 8.26D-01 E= -1556.37820711196 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37820711196 IErMin= 7 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-04 0.374D-02-0.184D-01-0.168D-01 0.104D-01 0.312D+00 Coeff-Com: 0.709D+00 Coeff: -0.891D-04 0.374D-02-0.184D-01-0.168D-01 0.104D-01 0.312D+00 Coeff: 0.709D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.18D-06 DE=-6.93D-10 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.19D+00 1.28D+00 6.99D-01 9.22D-01 CP: 9.33D-01 8.40D-01 E= -1556.37820711207 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37820711207 IErMin= 8 ErrMin= 7.62D-08 ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-04 0.239D-02-0.953D-02-0.107D-01-0.845D-02 0.131D+00 Coeff-Com: 0.388D+00 0.508D+00 Coeff: -0.883D-04 0.239D-02-0.953D-02-0.107D-01-0.845D-02 0.131D+00 Coeff: 0.388D+00 0.508D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.99D-09 MaxDP=6.20D-07 DE=-1.06D-10 OVMax= 7.06D-07 Error on total polarization charges = 0.01626 SCF Done: E(RM062X) = -1556.37820711 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0036 KE= 1.550736663787D+03 PE=-8.162852460857D+03 EE= 2.803705583264D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 15:42:48 2018, MaxMem= 3087007744 cpu: 12896.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 15:42:48 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 0.46637675D+02 Leave Link 801 at Tue Mar 13 15:42:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 15:42:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 15:42:49 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 15:42:49 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 15:42:49 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= 50853 LenP2D= 107858. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 284 Leave Link 701 at Tue Mar 13 15:43:15 2018, MaxMem= 3087007744 cpu: 303.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 15:43:15 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 15:48:29 2018, MaxMem= 3087007744 cpu: 3760.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.43310891D+00 6.21691750D-01-9.62993780D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000090157 -0.000099105 -0.000010298 2 6 -0.000006334 -0.000011693 0.000016801 3 6 -0.000104471 -0.000065658 -0.000096486 4 6 0.000138258 -0.000069933 0.000109115 5 6 -0.000137966 -0.000012638 -0.000067943 6 6 0.000109134 -0.000021583 0.000139920 7 6 0.000010314 -0.000078707 0.000026864 8 8 0.000103328 -0.000075533 0.000043034 9 14 -0.000072085 0.000170725 0.000204420 10 1 -0.000005687 0.000004738 0.000011768 11 6 0.000060816 -0.000002224 -0.000071100 12 6 -0.000012719 -0.000023504 -0.000021138 13 6 -0.000056154 0.000012711 0.000016390 14 6 0.000027165 -0.000036837 -0.000148936 15 6 -0.000028362 0.000059907 0.000048794 16 6 -0.000001719 -0.000119328 -0.000222491 17 6 -0.000058012 -0.000021936 -0.000022728 18 6 0.000026090 -0.000068967 -0.000189269 19 1 0.000006257 0.000000550 -0.000019640 20 1 -0.000034609 -0.000006990 0.000022136 21 1 0.000036247 0.000003313 -0.000038484 22 1 -0.000008381 -0.000004593 0.000004103 23 1 0.000011618 -0.000009027 -0.000020342 24 1 0.000008264 -0.000000672 -0.000000403 25 1 -0.000002571 -0.000017681 0.000011876 26 6 0.000061659 0.000047356 -0.000112139 27 6 -0.000018333 0.000054821 -0.000076202 28 1 0.000001350 -0.000002248 0.000002524 29 1 -0.000046578 0.000002657 0.000005660 30 1 0.000029858 0.000002029 0.000003549 31 1 -0.000003250 0.000011147 -0.000010622 32 1 0.000010702 0.000006019 -0.000014041 33 1 -0.000008282 0.000004187 -0.000000826 34 1 0.000001718 0.000001608 -0.000004076 35 1 0.000008156 -0.000000043 -0.000009332 36 1 -0.000037402 -0.000012862 0.000002630 37 1 0.000046650 -0.000013870 -0.000002326 38 1 -0.000004384 0.000009481 -0.000006835 39 8 0.000013584 0.000108445 0.000146407 40 8 -0.000075758 0.000102422 0.000112058 41 6 -0.000006611 0.000077065 0.000103977 42 6 -0.000060221 0.000070966 0.000101949 43 1 0.000003573 0.000006951 0.000006396 44 1 -0.000000768 0.000007418 0.000011716 45 1 -0.000005691 0.000006699 0.000004800 46 1 -0.000008551 0.000004418 0.000008769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222491 RMS 0.000062025 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 15:48:29 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.325746 -0.190790 0.614290 2 6 2.110679 1.604447 0.656317 3 6 2.919035 2.458263 -0.092631 4 6 1.092929 2.131773 1.444711 5 6 2.711997 3.828320 -0.049506 6 6 0.885025 3.504550 1.485104 7 6 1.693935 4.351172 0.740086 8 8 1.346450 -0.893426 1.488166 9 14 -1.466462 -0.887164 -0.144087 10 1 -0.540659 0.258328 -0.158796 11 6 4.075382 -0.582298 0.942742 12 6 2.348821 -0.739206 -1.130275 13 6 -3.120273 -0.235428 -0.687378 14 6 -4.308383 -0.904226 -0.377128 15 6 -3.202062 0.967375 -1.391732 16 6 -5.537482 -0.389597 -0.762885 17 6 -4.429183 1.485414 -1.785607 18 6 -5.597596 0.806100 -1.469155 19 1 -4.268979 -1.829804 0.186324 20 1 -2.295534 1.515531 -1.628706 21 1 -6.449913 -0.915300 -0.510204 22 1 -4.475417 2.420030 -2.330402 23 1 -6.556823 1.210200 -1.768048 24 1 1.657870 -1.584174 -1.179968 25 1 1.978397 0.028141 -1.809212 26 6 4.399619 -1.659761 -0.097662 27 6 3.795849 -1.170650 -1.418614 28 1 1.531908 5.421127 0.771934 29 1 3.711383 2.057425 -0.716420 30 1 0.470123 1.454465 2.016712 31 1 5.472190 -1.834551 -0.178890 32 1 3.931055 -2.603597 0.194487 33 1 4.373309 -0.314647 -1.777289 34 1 4.693600 0.303904 0.781801 35 1 4.194701 -0.904287 1.976404 36 1 3.341677 4.488759 -0.631745 37 1 0.091151 3.912368 2.097832 38 1 3.834123 -1.936342 -2.193284 39 8 -0.824087 -2.119339 -1.047323 40 8 -1.681669 -1.733238 1.253503 41 6 -0.886540 -3.338405 -0.304644 42 6 -0.954256 -2.961297 1.180337 43 1 -1.776985 -3.896228 -0.609363 44 1 -0.004143 -3.939619 -0.527700 45 1 -1.483228 -3.719448 1.758714 46 1 0.043453 -2.804182 1.590535 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 14.43854 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. Point Number 55 in FORWARD 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 15:48:29 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 2.327600 -0.193063 0.613996 2 6 0 2.111124 1.601965 0.656712 3 6 0 2.913425 2.455839 -0.098633 4 6 0 1.098925 2.129040 1.452325 5 6 0 2.705941 3.825800 -0.054641 6 6 0 0.890709 3.501736 1.493799 7 6 0 1.693581 4.348454 0.742382 8 8 0 1.350856 -0.896704 1.489927 9 14 0 -1.468060 -0.882873 -0.138930 10 1 0 -0.543143 0.263407 -0.150548 11 6 0 4.078619 -0.582239 0.938501 12 6 0 2.347753 -0.740699 -1.130767 13 6 0 -3.121199 -0.233645 -0.687245 14 6 0 -4.308518 -0.907548 -0.385096 15 6 0 -3.203586 0.970733 -1.388786 16 6 0 -5.537400 -0.396399 -0.776077 17 6 0 -4.430508 1.485428 -1.787731 18 6 0 -5.598088 0.801000 -1.479443 19 1 0 -4.268760 -1.834561 0.176004 20 1 0 -2.297786 1.522657 -1.619684 21 1 0 -6.449231 -0.926155 -0.529788 22 1 0 -4.477221 2.421335 -2.330269 23 1 0 -6.557166 1.202341 -1.782494 24 1 0 1.659538 -1.587967 -1.178764 25 1 0 1.972613 0.025551 -1.808368 26 6 0 4.403272 -1.657117 -0.104448 27 6 0 3.795360 -1.167262 -1.423212 28 1 0 1.531203 5.418334 0.774960 29 1 0 3.701215 2.054934 -0.728157 30 1 0 0.480404 1.451619 2.028816 31 1 0 5.476101 -1.829072 -0.188316 32 1 0 3.937713 -2.602648 0.187035 33 1 0 4.369597 -0.308882 -1.781463 34 1 0 4.694693 0.305532 0.777996 35 1 0 4.200574 -0.905820 1.971359 36 1 0 3.330773 4.486306 -0.641998 37 1 0 0.101202 3.909414 2.112226 38 1 0 3.834168 -1.931375 -2.199419 39 8 0 -0.823372 -2.114672 -1.040927 40 8 0 -1.685116 -1.728770 1.258488 41 6 0 -0.886815 -3.333801 -0.298466 42 6 0 -0.957869 -2.957062 1.186485 43 1 0 -1.776339 -3.892006 -0.605183 44 1 0 -0.003663 -3.934604 -0.519653 45 1 0 -1.488431 -3.715256 1.763358 46 1 0 0.038967 -2.800454 1.598925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808539 0.000000 3 C 2.804944 1.394036 0.000000 4 C 2.757645 1.391170 2.409291 0.000000 5 C 4.091636 2.409414 1.386283 2.780727 0.000000 6 C 4.060819 2.408164 2.778690 1.389017 2.407851 7 C 4.587356 2.779367 2.403606 2.404877 1.390427 8 O 1.488755 2.741459 4.025504 3.036447 5.150144 9 Si 3.930619 4.429223 5.508723 4.265339 6.292932 10 H 3.005671 3.080347 4.093570 2.957393 4.822488 11 C 1.822862 2.953165 3.415148 4.061234 4.722434 12 C 1.828800 2.956205 3.406338 4.057997 4.705238 13 C 5.602168 5.705514 6.632984 5.288618 7.129856 14 C 6.748833 6.970999 7.971882 6.468186 8.468556 15 C 5.996631 5.729630 6.425563 5.284428 6.697303 16 C 7.989485 8.034068 8.944866 7.442071 9.289785 17 C 7.365979 6.984399 7.597901 6.441027 7.707779 18 C 8.257553 8.039692 8.780146 7.430271 8.951892 19 H 6.811632 7.262487 8.370588 6.793465 8.985508 20 H 5.415462 4.962536 5.508280 4.619804 5.726353 21 H 8.881353 9.004380 9.964091 8.380790 10.325891 22 H 7.861894 7.280090 7.720301 6.744395 7.664779 23 H 9.307491 9.013804 9.700450 8.362927 9.781266 24 H 2.367710 3.707906 4.369357 4.588361 5.627387 25 H 2.457978 2.929315 3.116828 3.977451 4.249144 26 C 2.639702 4.056467 4.374481 5.260916 5.739843 27 C 2.693251 3.851150 3.957168 5.138588 5.290604 28 H 5.669915 3.861990 3.383797 3.386022 2.145789 29 H 2.956634 2.156718 1.085190 3.395866 2.140131 30 H 2.849356 2.136473 3.384389 1.083424 3.864006 31 H 3.637758 4.879463 4.993577 6.125196 6.298352 32 H 2.929310 4.608231 5.169048 5.661144 6.549856 33 H 3.149824 3.833632 3.549089 5.205588 4.779672 34 H 2.424587 2.893143 2.926638 4.087719 4.128038 35 H 2.420431 3.518960 4.152394 4.370355 5.359742 36 H 4.947765 3.390224 2.142947 3.863164 1.082438 37 H 4.902230 3.388602 3.861267 2.144913 3.389243 38 H 3.634113 4.859100 4.950627 6.107680 6.246442 39 O 4.044747 5.030570 5.978389 5.283997 6.979830 40 O 4.344612 5.085997 6.363906 4.761423 7.201315 41 C 4.585770 5.853357 6.928325 6.070507 8.014190 42 C 4.331482 5.521241 6.777753 5.492677 7.808400 43 H 5.657817 6.847515 7.908578 6.982369 8.941950 44 H 4.551821 6.042330 7.037359 6.470871 8.232987 45 H 5.318737 6.515696 7.805495 6.398980 8.818470 46 H 3.606441 4.956096 6.226783 5.044295 7.331731 6 7 8 9 10 6 C 0.000000 7 C 1.387861 0.000000 8 O 4.422445 5.309233 0.000000 9 Si 5.239693 6.175715 3.255711 0.000000 10 H 3.904687 4.742137 2.761204 1.472944 0.000000 11 C 5.210563 5.480748 2.800651 5.658346 4.823052 12 C 5.197074 5.462243 2.808233 3.945172 3.213462 13 C 5.899613 6.798644 5.017868 1.858767 2.679828 14 C 7.071351 8.057416 5.961908 2.851213 3.950216 15 C 5.610572 6.319265 5.702390 2.830203 3.018526 16 C 7.852922 8.781026 7.268641 4.147546 5.076340 17 C 6.568812 7.218230 7.059870 4.135637 4.391504 18 C 7.631423 8.407696 7.745139 4.657202 5.254278 19 H 7.538751 8.608134 5.846885 2.974696 4.288162 20 H 4.876170 5.430976 5.369877 2.944088 2.612057 21 H 8.807715 9.784953 8.057387 4.996670 6.036618 22 H 6.678730 7.157777 7.718145 4.977430 4.988468 23 H 8.455303 9.184108 8.812011 5.740072 6.301850 24 H 5.799894 6.239636 2.773993 3.370502 3.055588 25 H 4.915148 5.027093 3.480788 3.930711 3.022245 26 C 6.442535 6.642773 3.526684 5.922261 5.306369 27 C 6.224588 6.287320 3.812503 5.425297 4.742267 28 H 2.144833 1.082623 6.357940 7.038180 5.633182 29 H 3.863840 3.384274 4.376785 5.974889 4.643035 30 H 2.158141 3.393870 2.561779 3.734366 2.684981 31 H 7.229996 7.303115 4.550104 7.008502 6.372691 32 H 6.946608 7.325459 3.361488 5.682100 5.329756 33 H 6.111531 5.934782 4.490025 6.091438 5.207918 34 H 5.019799 5.035191 3.624011 6.342915 5.319670 35 H 5.532614 5.950025 2.890112 6.048739 5.326577 36 H 3.388940 2.148467 6.118984 7.218723 5.751662 37 H 1.082578 2.145903 5.004763 5.522345 4.339204 38 H 7.198784 7.257586 4.566032 5.784340 5.308087 39 O 6.395854 7.161510 3.551892 1.657272 2.554714 40 O 5.835104 6.972417 3.156426 1.647856 2.694114 41 C 7.286725 8.170608 3.760979 2.523954 3.616614 42 C 6.725158 7.784470 3.109239 2.513817 3.511563 43 H 8.135495 9.042204 4.810475 3.060606 4.358316 44 H 7.755839 8.548825 3.886125 3.406240 4.248597 45 H 7.603811 8.728746 4.010057 3.411965 4.515126 46 H 6.360355 7.387712 2.314563 2.994726 3.575857 11 12 13 14 15 11 C 0.000000 12 C 2.702383 0.000000 13 C 7.389313 5.510286 0.000000 14 C 8.497165 6.699986 1.398273 0.000000 15 C 7.801185 5.814889 1.396236 2.399210 0.000000 16 C 9.769449 7.900631 2.423305 1.387187 2.773292 17 C 9.171304 7.164640 2.424989 2.776437 1.389030 18 C 10.069680 8.101530 2.798758 2.404105 2.402221 19 H 8.475167 6.832454 2.150587 1.084328 3.384204 20 H 7.185641 5.190651 2.152219 3.387203 1.085544 21 H 10.635308 8.819439 3.402964 2.145678 3.856200 22 H 9.638917 7.616924 3.404004 3.859225 2.147739 23 H 11.122430 9.137709 3.881687 3.385376 3.384545 24 H 3.368420 1.092614 4.993118 6.058926 5.499185 25 H 3.514251 1.089502 5.222166 6.507610 5.278489 26 C 1.532484 2.473522 7.680077 8.748480 8.149810 27 C 2.449526 1.537221 7.017983 8.174227 7.318296 28 H 6.520962 6.498633 7.465102 8.687051 6.846983 29 H 3.142430 3.132015 7.196151 8.546919 7.020555 30 H 4.274636 4.275069 4.815459 5.858876 5.048073 31 H 2.185696 3.443738 8.758303 9.829888 9.198750 32 H 2.160234 2.780544 7.496984 8.438070 8.139436 33 H 2.749109 2.167424 7.570667 8.810104 7.690560 34 H 1.092450 3.200953 7.970308 9.158720 8.217070 35 H 1.089208 3.617098 7.818462 8.829356 8.344675 36 H 5.361660 5.341049 7.994244 9.355129 7.457533 37 H 6.113298 6.098159 5.948600 6.991808 5.640439 38 H 3.424393 2.183839 7.317519 8.404958 7.655673 39 O 5.504180 3.457153 2.990545 3.746132 3.912307 40 O 5.885368 4.790496 2.843168 3.202814 4.074448 41 C 5.810053 4.228396 3.841169 4.195505 5.008516 42 C 5.573822 4.605329 3.950678 4.230511 5.206039 43 H 6.900584 5.216810 3.898587 3.920122 5.128089 44 H 5.479926 4.012935 4.841922 5.264309 5.920915 45 H 6.441136 5.651571 4.559934 4.522386 5.902225 46 H 4.655688 4.126051 4.669232 5.140045 5.801932 16 17 18 19 20 16 C 0.000000 17 C 2.406227 0.000000 18 C 1.390026 1.388065 0.000000 19 H 2.141077 3.860666 3.384346 0.000000 20 H 3.858697 2.139656 3.381189 4.287207 0.000000 21 H 1.082930 3.387240 2.146941 2.465319 4.941563 22 H 3.388084 1.082798 2.146096 4.943431 2.462212 23 H 2.146804 2.145423 1.082934 4.277299 4.274508 24 H 7.306019 6.848742 7.646614 6.086126 5.052802 25 H 7.592361 6.567466 7.617415 6.808266 4.529154 26 C 10.042780 9.526001 10.390387 8.678380 7.570408 27 C 9.386875 8.650696 9.597608 8.248201 6.663385 28 H 9.283425 7.587960 8.787996 9.306063 5.964208 29 H 9.558416 8.220215 9.413490 8.914381 6.088198 30 H 6.891775 6.219665 7.048351 6.065184 4.586386 31 H 11.121835 10.568109 11.455214 9.751670 8.585815 32 H 9.776138 9.520461 10.261260 8.242347 7.691802 33 H 9.958265 8.981171 10.033832 8.987802 6.916264 34 H 10.373214 9.552193 10.549068 9.235036 7.491664 35 H 10.130945 9.713104 10.527822 8.707208 7.811643 36 H 10.124390 8.399730 9.695738 9.918437 6.435819 37 H 7.660036 6.451494 7.419180 7.472535 5.037748 38 H 9.602517 8.952591 9.846404 8.444492 7.061677 39 O 5.024407 5.150714 5.611715 3.664708 3.967243 40 O 4.555739 5.210345 5.404382 2.803245 4.385318 41 C 5.521266 6.164465 6.378665 3.729664 5.227010 42 C 5.601852 6.375021 6.539253 3.639105 5.453241 43 H 5.137513 6.112268 6.115096 3.324980 5.533506 44 H 6.573195 7.112083 7.392208 4.804703 6.021193 45 H 5.818736 6.950767 6.913871 3.713077 6.287747 46 H 6.520428 7.057934 7.363641 4.638337 5.874448 21 22 23 24 25 21 H 0.000000 22 H 4.282084 0.000000 23 H 2.472128 2.472280 0.000000 24 H 8.161575 7.420262 8.698537 0.000000 25 H 8.571346 6.900182 8.610611 1.760074 0.000000 26 C 10.885405 10.022535 11.450918 2.947373 3.412158 27 C 10.286301 9.062913 10.626331 2.190544 2.212139 28 H 10.278241 7.397676 9.472955 7.274734 5.995876 29 H 10.581011 8.341932 10.347604 4.200264 2.876337 30 H 7.760162 6.672332 8.007223 4.573621 4.357102 31 H 11.964339 11.032794 12.511210 3.950350 4.282362 32 H 10.545761 10.118712 11.335760 2.843424 3.840662 33 H 10.908472 9.274776 11.030772 3.056750 2.420352 34 H 11.287798 9.912716 11.574312 4.077550 3.765287 35 H 10.939584 10.241000 11.587265 4.104322 4.485265 36 H 11.178363 8.251009 10.481245 6.322811 4.806595 37 H 8.559856 6.550733 8.175020 6.593954 5.827317 38 H 10.466443 9.383090 10.861575 2.426660 2.729078 39 O 5.772705 5.965599 6.665500 2.541901 3.603755 40 O 5.151594 6.156167 6.447934 4.140861 5.085491 41 C 6.065537 7.081018 7.411599 3.210417 4.662765 42 C 6.101249 7.326701 7.580738 3.784130 5.143233 43 H 5.535149 7.080180 7.084824 4.176463 5.554237 44 H 7.113102 7.980540 8.422076 2.950825 4.609695 45 H 6.135726 7.959170 7.902398 4.805325 6.223318 46 H 7.081040 7.943651 8.424092 3.436849 4.830625 26 27 28 29 30 26 C 0.000000 27 C 1.532532 0.000000 28 H 7.686621 7.302633 0.000000 29 H 3.828998 3.297653 4.275601 0.000000 30 H 5.440951 5.455637 4.290822 4.282348 0.000000 31 H 1.089754 2.188115 8.307528 4.304319 6.374605 32 H 1.093497 2.161826 8.394825 4.752534 5.637572 33 H 2.152035 1.093118 6.884241 2.672792 5.722186 34 H 2.171550 2.797006 6.012355 2.513146 4.542939 35 H 2.216869 3.428653 6.967915 4.037675 4.404598 36 H 6.259462 5.726166 2.472832 2.460939 4.946430 37 H 7.376158 7.205468 2.471846 4.946409 2.488273 38 H 2.188150 1.089895 8.256439 4.251229 6.369486 39 O 5.329555 4.730372 8.098620 6.160789 4.882785 40 O 6.239486 6.127187 7.852362 6.875735 3.923998 41 C 5.552831 5.280314 9.143244 7.090354 5.494158 42 C 5.665526 5.710262 8.747119 7.105844 4.713239 43 H 6.590376 6.255976 9.976325 8.086088 6.370649 44 H 4.977993 4.786145 9.566048 7.045861 5.978329 45 H 6.514353 6.675699 9.670449 8.150777 5.535646 46 H 4.822432 5.090297 8.393698 6.511695 4.296487 31 32 33 34 35 31 H 0.000000 32 H 1.762369 0.000000 33 H 2.464437 3.053338 0.000000 34 H 2.469999 3.062640 2.652174 0.000000 35 H 2.672744 2.476314 3.803759 1.770775 0.000000 36 H 6.685227 7.163026 5.037000 4.621204 6.054851 37 H 8.192207 7.799495 7.153603 5.989014 6.325438 38 H 2.598258 2.481228 1.758935 3.822206 4.310616 39 O 6.363322 4.941047 5.547630 6.294037 5.981239 40 O 7.306594 5.790326 6.922205 6.713510 5.985547 41 C 6.539345 4.903710 6.243339 6.749574 6.076900 42 C 6.675208 5.009115 6.648568 6.539330 5.606527 43 H 7.551646 5.911045 7.210752 7.836247 7.160961 44 H 5.879699 4.219948 5.819229 6.460433 5.749285 45 H 7.474719 5.758970 7.647590 7.441014 6.348304 46 H 5.805190 4.151239 6.032355 5.656577 4.587735 36 37 38 39 40 36 H 0.000000 37 H 4.283536 0.000000 38 H 6.623110 8.163340 0.000000 39 O 7.809544 6.861984 4.802955 0.000000 40 O 8.209638 5.975694 6.516184 2.485725 0.000000 41 C 8.891577 7.697517 5.279025 1.428828 2.374344 42 C 8.782911 7.009074 5.956508 2.385178 1.429257 43 H 9.812240 8.471813 6.153329 2.063234 2.856777 44 H 9.057878 8.274442 4.643650 2.062960 3.294658 45 H 9.812038 7.796424 6.871382 3.296694 2.059055 46 H 8.303890 6.729761 5.439326 2.860550 2.058365 41 42 43 44 45 41 C 0.000000 42 C 1.533642 0.000000 43 H 1.094039 2.180387 0.000000 44 H 1.090801 2.185635 1.775250 0.000000 45 H 2.181414 1.090476 2.392513 2.732177 0.000000 46 H 2.177527 1.090098 3.056945 2.403432 1.787972 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): 0.3087577 0.1463436 0.1128853 Leave Link 202 at Tue Mar 13 15:48:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2252.0276003918 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033664311 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.0242339608 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3744 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 = 223 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 416.949 Ang**2 GePol: Cavity volume = 529.454 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090707362 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.0151632245 Hartrees. Leave Link 301 at Tue Mar 13 15:48:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50848 LenP2D= 107857. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 15:48:34 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 15:48:34 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000042 0.000034 -0.000143 Rot= 1.000000 0.000042 0.000003 -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= -1555.76641989683 Leave Link 401 at Tue Mar 13 15:48:43 2018, MaxMem= 3087007744 cpu: 113.1 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 8.01D-15 for 2333 1179. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 9.01D-11 for 1820 1749. E= -1556.37805805047 DIIS: error= 4.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37805805047 IErMin= 1 ErrMin= 4.16D-04 ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=8.11D-04 OVMax= 2.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 E= -1556.37824837857 Delta-E= -0.000190328099 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37824837857 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.72D-04 DE=-1.90D-04 OVMax= 7.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 1.00D+00 1.16D+00 E= -1556.37826040002 Delta-E= -0.000012021448 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37826040002 IErMin= 3 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 3.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01-0.168D-01 0.103D+01 Coeff: -0.135D-01-0.168D-01 0.103D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=6.56D-05 DE=-1.20D-05 OVMax= 2.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.18D+00 1.17D+00 E= -1556.37826089870 Delta-E= -0.000000498680 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37826089870 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-02-0.114D+00 0.545D+00 0.566D+00 Coeff: 0.348D-02-0.114D+00 0.545D+00 0.566D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.64D-07 MaxDP=4.51D-05 DE=-4.99D-07 OVMax= 7.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.87D-07 CP: 1.00D+00 1.19D+00 1.25D+00 6.34D-01 E= -1556.37826106363 Delta-E= -0.000000164937 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37826106363 IErMin= 5 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.429D-01 0.938D-01 0.204D+00 0.742D+00 Coeff: 0.280D-02-0.429D-01 0.938D-01 0.204D+00 0.742D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.56D-05 DE=-1.65D-07 OVMax= 1.57D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.19D+00 1.27D+00 6.89D-01 8.13D-01 E= -1556.37826107157 Delta-E= -0.000000007938 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37826107157 IErMin= 6 ErrMin= 6.04D-07 ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-10 BMatP= 8.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-03-0.662D-02-0.995D-02 0.299D-01 0.279D+00 0.707D+00 Coeff: 0.774D-03-0.662D-02-0.995D-02 0.299D-01 0.279D+00 0.707D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=6.57D-06 DE=-7.94D-09 OVMax= 5.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 1.19D+00 1.27D+00 6.96D-01 9.02D-01 CP: 7.93D-01 E= -1556.37826107225 Delta-E= -0.000000000684 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37826107225 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 8.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-04 0.349D-02-0.188D-01-0.159D-01 0.203D-01 0.312D+00 Coeff-Com: 0.699D+00 Coeff: -0.598D-04 0.349D-02-0.188D-01-0.159D-01 0.203D-01 0.312D+00 Coeff: 0.699D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=2.43D-06 DE=-6.84D-10 OVMax= 2.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.19D+00 1.28D+00 6.98D-01 9.02D-01 CP: 8.97D-01 8.30D-01 E= -1556.37826107228 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37826107228 IErMin= 8 ErrMin= 8.01D-08 ErrMax= 8.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-04 0.247D-02-0.982D-02-0.110D-01-0.888D-02 0.122D+00 Coeff-Com: 0.385D+00 0.521D+00 Coeff: -0.909D-04 0.247D-02-0.982D-02-0.110D-01-0.888D-02 0.122D+00 Coeff: 0.385D+00 0.521D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.51D-09 MaxDP=5.81D-07 DE=-2.41D-11 OVMax= 7.42D-07 Error on total polarization charges = 0.01625 SCF Done: E(RM062X) = -1556.37826107 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0036 KE= 1.550736457681D+03 PE=-8.162817416723D+03 EE= 2.803687534745D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 16:06:48 2018, MaxMem= 3087007744 cpu: 12952.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 16:06:49 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 0.47653842D+02 Leave Link 801 at Tue Mar 13 16:06:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 16:06:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 16:06:50 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 16:06:50 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 16:06:50 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= 50848 LenP2D= 107857. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 282 Leave Link 701 at Tue Mar 13 16:07:15 2018, MaxMem= 3087007744 cpu: 301.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 16:07:15 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 Tue Mar 13 16:12:30 2018, MaxMem= 3087007744 cpu: 3772.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.42931521D+00 6.21477107D-01-9.68444804D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000076139 -0.000098776 -0.000015695 2 6 -0.000010104 -0.000013976 0.000016323 3 6 -0.000100182 -0.000062449 -0.000092077 4 6 0.000129917 -0.000066095 0.000102764 5 6 -0.000131248 -0.000015007 -0.000063638 6 6 0.000102832 -0.000022730 0.000133126 7 6 0.000012370 -0.000074024 0.000025209 8 8 0.000090781 -0.000074168 0.000035463 9 14 -0.000065561 0.000163296 0.000200279 10 1 -0.000005743 0.000004298 0.000011478 11 6 0.000054309 -0.000005698 -0.000067287 12 6 -0.000012717 -0.000020855 -0.000026466 13 6 -0.000052225 0.000010045 0.000014902 14 6 0.000033127 -0.000037168 -0.000145480 15 6 -0.000023397 0.000054503 0.000047399 16 6 0.000000764 -0.000113171 -0.000215990 17 6 -0.000054605 -0.000021173 -0.000021771 18 6 0.000030011 -0.000066731 -0.000181873 19 1 0.000006820 0.000001816 -0.000019599 20 1 -0.000033754 -0.000007752 0.000021721 21 1 0.000036146 0.000004297 -0.000037735 22 1 -0.000008310 -0.000005175 0.000004477 23 1 0.000009994 -0.000007687 -0.000019775 24 1 0.000010620 0.000001371 -0.000001332 25 1 -0.000001451 -0.000020883 0.000014041 26 6 0.000058000 0.000049753 -0.000110472 27 6 -0.000018559 0.000061074 -0.000074848 28 1 0.000001906 -0.000002135 0.000002161 29 1 -0.000043158 0.000003777 0.000005769 30 1 0.000026381 0.000000317 0.000004254 31 1 -0.000005958 0.000012386 -0.000009839 32 1 0.000011348 0.000008166 -0.000015605 33 1 -0.000010181 0.000001441 0.000000604 34 1 0.000002284 0.000001447 -0.000002822 35 1 0.000007200 -0.000000287 -0.000009360 36 1 -0.000033193 -0.000010595 0.000001221 37 1 0.000043711 -0.000013423 -0.000002022 38 1 -0.000004722 0.000011334 -0.000005967 39 8 0.000018438 0.000102774 0.000147692 40 8 -0.000073454 0.000100128 0.000110080 41 6 -0.000003918 0.000073205 0.000105921 42 6 -0.000059415 0.000068924 0.000103074 43 1 0.000004420 0.000006825 0.000006738 44 1 -0.000001139 0.000007515 0.000012101 45 1 -0.000005352 0.000007156 0.000004304 46 1 -0.000009169 0.000004112 0.000008551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215990 RMS 0.000059827 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 16:12:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 500 Point Number: 55 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.327600 -0.193063 0.613996 2 6 2.111124 1.601965 0.656712 3 6 2.913425 2.455839 -0.098633 4 6 1.098925 2.129040 1.452325 5 6 2.705941 3.825800 -0.054641 6 6 0.890709 3.501736 1.493799 7 6 1.693581 4.348454 0.742382 8 8 1.350856 -0.896704 1.489927 9 14 -1.468060 -0.882873 -0.138930 10 1 -0.543143 0.263407 -0.150548 11 6 4.078619 -0.582239 0.938501 12 6 2.347753 -0.740699 -1.130767 13 6 -3.121199 -0.233645 -0.687245 14 6 -4.308518 -0.907548 -0.385096 15 6 -3.203586 0.970733 -1.388786 16 6 -5.537400 -0.396399 -0.776077 17 6 -4.430508 1.485428 -1.787731 18 6 -5.598088 0.801000 -1.479443 19 1 -4.268760 -1.834561 0.176004 20 1 -2.297786 1.522657 -1.619684 21 1 -6.449231 -0.926155 -0.529788 22 1 -4.477221 2.421335 -2.330269 23 1 -6.557166 1.202341 -1.782494 24 1 1.659538 -1.587967 -1.178764 25 1 1.972613 0.025551 -1.808368 26 6 4.403272 -1.657117 -0.104448 27 6 3.795360 -1.167262 -1.423212 28 1 1.531203 5.418334 0.774960 29 1 3.701215 2.054934 -0.728157 30 1 0.480404 1.451619 2.028816 31 1 5.476101 -1.829072 -0.188316 32 1 3.937713 -2.602648 0.187035 33 1 4.369597 -0.308882 -1.781463 34 1 4.694693 0.305532 0.777996 35 1 4.200574 -0.905820 1.971359 36 1 3.330773 4.486306 -0.641998 37 1 0.101202 3.909414 2.112226 38 1 3.834168 -1.931375 -2.199419 39 8 -0.823372 -2.114672 -1.040927 40 8 -1.685116 -1.728770 1.258488 41 6 -0.886815 -3.333801 -0.298466 42 6 -0.957869 -2.957062 1.186485 43 1 -1.776339 -3.892006 -0.605183 44 1 -0.003663 -3.934604 -0.519653 45 1 -1.488431 -3.715256 1.763358 46 1 0.038967 -2.800454 1.598925 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 14.70758 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. Point Number 56 in FORWARD 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 16:12:30 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.329217 -0.195386 0.613593 2 6 0 2.111432 1.599445 0.657073 3 6 0 2.907816 2.453340 -0.104458 4 6 0 1.104749 2.126319 1.459721 5 6 0 2.699977 3.823220 -0.059590 6 6 0 0.896325 3.498948 1.502290 7 6 0 1.693280 4.345724 0.744668 8 8 0 1.354905 -0.900031 1.491435 9 14 0 -1.469556 -0.878622 -0.133687 10 1 0 -0.545640 0.268524 -0.142277 11 6 0 4.081567 -0.582291 0.934330 12 6 0 2.346622 -0.742107 -1.131404 13 6 0 -3.121981 -0.231968 -0.687183 14 6 0 -4.308466 -0.910931 -0.393169 15 6 0 -3.204961 0.973998 -1.385874 16 6 0 -5.537085 -0.403182 -0.789321 17 6 0 -4.431638 1.485420 -1.789854 18 6 0 -5.598346 0.795945 -1.489721 19 1 0 -4.268364 -1.839393 0.165538 20 1 0 -2.299918 1.529655 -1.610678 21 1 0 -6.448282 -0.936947 -0.549427 22 1 0 -4.478826 2.422631 -2.330099 23 1 0 -6.557239 1.194601 -1.796876 24 1 0 1.661369 -1.591832 -1.177793 25 1 0 1.966609 0.022981 -1.807617 26 6 0 4.406873 -1.654262 -0.111414 27 6 0 3.794880 -1.163447 -1.427923 28 1 0 1.530625 5.415539 0.777984 29 1 0 3.691103 2.052335 -0.739531 30 1 0 0.490397 1.448816 2.040548 31 1 0 5.479980 -1.823201 -0.197856 32 1 0 3.944436 -2.601623 0.179095 33 1 0 4.365771 -0.302515 -1.785482 34 1 0 4.695509 0.307103 0.774670 35 1 0 4.205963 -0.907774 1.966302 36 1 0 3.320069 4.483765 -0.651897 37 1 0 0.111163 3.906527 2.126277 38 1 0 3.834411 -1.925780 -2.205847 39 8 0 -0.822431 -2.110090 -1.034278 40 8 0 -1.688595 -1.724240 1.263597 41 6 0 -0.886949 -3.329240 -0.291975 42 6 0 -0.961572 -2.952802 1.192910 43 1 0 -1.775484 -3.887868 -0.600797 44 1 0 -0.002995 -3.929621 -0.511119 45 1 0 -1.493854 -3.710992 1.768216 46 1 0 0.034327 -2.796746 1.607736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808518 0.000000 3 C 2.804661 1.394021 0.000000 4 C 2.757819 1.391132 2.409284 0.000000 5 C 4.091435 2.409392 1.386284 2.780744 0.000000 6 C 4.060919 2.408109 2.778674 1.389015 2.407859 7 C 4.587295 2.779312 2.403587 2.404876 1.390424 8 O 1.488762 2.741509 4.025357 3.036837 5.150146 9 Si 3.931401 4.426013 5.501292 4.265637 6.284729 10 H 3.008546 3.077392 4.086711 2.956616 4.814222 11 C 1.822992 2.952673 3.416406 4.058824 4.722838 12 C 1.828721 2.955813 3.403005 4.060055 4.702750 13 C 5.604365 5.705235 6.626379 5.294899 7.122754 14 C 6.751622 6.972810 7.967208 6.477729 8.464144 15 C 5.999371 5.729647 6.418452 5.291394 6.689200 16 C 7.993125 8.037560 8.941203 7.454564 9.286774 17 C 7.369588 6.986574 7.592431 6.451517 7.701886 18 C 8.261532 8.043321 8.776144 7.443157 8.948287 19 H 6.814072 7.264228 8.366481 6.802361 8.981851 20 H 5.417752 4.960602 5.499308 4.623322 5.715353 21 H 8.885213 9.008752 9.961356 8.394554 10.324232 22 H 7.865671 7.282330 7.714720 6.754765 7.658465 23 H 9.311902 9.018405 9.697215 8.377326 9.778746 24 H 2.367519 3.708576 4.366818 4.592488 5.626000 25 H 2.457931 2.929319 3.113401 3.980242 4.246792 26 C 2.640191 4.055395 4.372598 5.259779 5.737507 27 C 2.693158 3.848997 3.952163 5.137884 5.285641 28 H 5.669855 3.861934 3.383783 3.386016 2.145786 29 H 2.955999 2.156611 1.085201 3.395792 2.140253 30 H 2.849712 2.136456 3.384380 1.083419 3.864016 31 H 3.638068 4.877758 4.991348 6.122819 6.295205 32 H 2.930477 4.608398 5.167943 5.661913 6.548607 33 H 3.148744 3.829565 3.542063 5.202388 4.772344 34 H 2.424414 2.891614 2.928318 4.083185 4.128101 35 H 2.420639 3.519557 4.155757 4.368051 5.362326 36 H 4.947496 3.390208 2.142958 3.863175 1.082432 37 H 4.902415 3.388549 3.861244 2.144913 3.389236 38 H 3.634435 4.857178 4.944806 6.107941 6.240542 39 O 4.039116 5.022835 5.966926 5.280266 6.968612 40 O 4.347725 5.084777 6.360090 4.761096 7.196159 41 C 4.580918 5.846615 6.919078 6.066170 8.004857 42 C 4.332232 5.518461 6.773603 5.489839 7.803216 43 H 5.653117 6.841122 7.898770 6.979392 8.932163 44 H 4.544083 6.033741 7.027117 6.464186 8.222924 45 H 5.320574 6.514097 7.802602 6.397038 8.814389 46 H 3.608588 4.954252 6.225106 5.040265 7.328685 6 7 8 9 10 6 C 0.000000 7 C 1.387861 0.000000 8 O 4.422831 5.309435 0.000000 9 Si 5.238027 6.169994 3.258690 0.000000 10 H 3.901218 4.735293 2.765249 1.472969 0.000000 11 C 5.208153 5.479527 2.801073 5.660693 4.826387 12 C 5.198678 5.461916 2.808509 3.946808 3.219461 13 C 5.904261 6.796484 5.023464 1.858770 2.680475 14 C 7.080228 8.059035 5.968720 2.850926 3.951319 15 C 5.615818 6.316685 5.708176 2.830513 3.019308 16 C 7.865549 8.785409 7.276554 4.147371 5.077832 17 C 6.578730 7.219402 7.066917 4.135881 4.392759 18 C 7.644547 8.411970 7.753149 4.657242 5.255818 19 H 7.547105 8.610009 5.853337 2.974212 4.289142 20 H 4.876950 5.424346 5.374403 2.944622 2.612307 21 H 8.822128 9.791135 8.065743 4.996394 6.038221 22 H 6.688640 7.158728 7.725065 4.977771 4.989659 23 H 8.470545 9.190218 8.820573 5.740119 6.303543 24 H 5.803807 6.241110 2.774398 3.376613 3.066611 25 H 4.917655 5.027422 3.479924 3.927106 3.024077 26 C 6.440773 6.640504 3.528809 5.927439 5.312762 27 C 6.222997 6.283935 3.813858 5.428670 4.748004 28 H 2.144826 1.082623 6.358170 7.031977 5.625791 29 H 3.863836 3.384342 4.376241 5.965732 4.635589 30 H 2.158133 3.393863 2.562418 3.739743 2.689086 31 H 7.226732 7.299526 4.552163 7.013730 6.378597 32 H 6.946855 7.324835 3.365014 5.690156 5.338708 33 H 6.107178 5.928743 4.490046 6.091910 5.210390 34 H 5.015087 5.032369 3.623611 6.343429 5.320895 35 H 5.530661 5.950227 2.890344 6.051638 5.329869 36 H 3.388941 2.148462 6.118905 7.208623 5.742097 37 H 1.082572 2.145888 5.005290 5.523021 4.337372 38 H 7.197937 7.254084 4.568369 5.789858 5.315838 39 O 6.391369 7.153390 3.547430 1.657212 2.555403 40 O 5.832707 6.967842 3.161349 1.647862 2.693313 41 C 7.281730 8.163166 3.755997 2.523889 3.617016 42 C 6.721054 7.779308 3.109510 2.513987 3.511789 43 H 8.131825 9.035189 4.806656 3.060612 4.358709 44 H 7.748949 8.540239 3.877180 3.406149 4.249109 45 H 7.600454 8.724456 4.011675 3.411765 4.515045 46 H 6.355306 7.383217 2.314083 2.995567 3.576980 11 12 13 14 15 11 C 0.000000 12 C 2.702376 0.000000 13 C 7.392099 5.510281 0.000000 14 C 8.500759 6.698036 1.398278 0.000000 15 C 7.803774 5.816344 1.396213 2.399196 0.000000 16 C 9.773511 7.898400 2.423319 1.387173 2.773320 17 C 9.174490 7.165211 2.424976 2.776400 1.389060 18 C 10.073543 8.100402 2.798760 2.404089 2.402244 19 H 8.478956 6.829651 2.150614 1.084345 3.384209 20 H 7.187540 5.194318 2.152196 3.387189 1.085539 21 H 10.639786 8.816291 3.402977 2.145671 3.856226 22 H 9.641908 7.618345 3.403983 3.859191 2.147749 23 H 11.126591 9.136325 3.881690 3.385356 3.384576 24 H 3.367135 1.092592 4.997035 6.059553 5.505266 25 H 3.515349 1.089511 5.216715 6.499955 5.275172 26 C 1.532491 2.473265 7.683623 8.751517 8.153038 27 C 2.449525 1.537173 7.018498 8.173047 7.319031 28 H 6.519641 6.498325 7.462425 8.688544 6.843635 29 H 3.145716 3.125716 7.186020 8.537799 7.009727 30 H 4.271489 4.278667 4.828542 5.875412 5.061768 31 H 2.185695 3.443575 8.761575 9.832805 9.201300 32 H 2.160298 2.779966 7.503329 8.443714 8.145433 33 H 2.748895 2.167492 7.568201 8.806309 7.687988 34 H 1.092446 3.201755 7.971246 9.160732 8.217672 35 H 1.089210 3.616680 7.822816 8.835305 8.348650 36 H 5.362921 5.337347 7.983695 9.346883 7.445348 37 H 6.110183 6.100784 5.957845 7.006327 5.650806 38 H 3.424436 2.183809 7.318929 8.403699 7.657273 39 O 5.500799 3.453073 2.989272 3.741850 3.913013 40 O 5.891285 4.794120 2.843767 3.204694 4.074255 41 C 5.808244 4.225385 3.839876 4.191090 5.008758 42 C 5.578480 4.608010 3.950323 4.229253 5.206024 43 H 6.898442 5.212400 3.896937 3.914238 5.128108 44 H 5.475179 4.008203 4.840631 5.259609 5.921424 45 H 6.447438 5.654319 4.558880 4.520394 5.901297 46 H 4.662342 4.131723 4.669798 5.140017 5.802862 16 17 18 19 20 16 C 0.000000 17 C 2.406221 0.000000 18 C 1.390043 1.388043 0.000000 19 H 2.141053 3.860647 3.384338 0.000000 20 H 3.858723 2.139694 3.381211 4.287214 0.000000 21 H 1.082928 3.387237 2.146965 2.465284 4.941589 22 H 3.388086 1.082799 2.146081 4.943414 2.462238 23 H 2.146810 2.145416 1.082935 4.277281 4.274543 24 H 7.306267 6.853381 7.648675 6.085027 5.061903 25 H 7.584455 6.563277 7.610983 6.799754 4.529029 26 C 10.045251 9.528591 10.392673 8.681631 7.574045 27 C 9.384636 8.650034 9.595610 8.246934 6.665790 28 H 9.287975 7.588689 8.792347 9.307921 5.956413 29 H 9.549424 8.209963 9.403997 8.906054 6.076547 30 H 6.911483 6.236966 7.068368 6.080608 4.596068 31 H 11.123939 10.569844 11.456795 9.755128 8.588628 32 H 9.781115 9.525718 10.266114 8.248106 7.698227 33 H 9.953342 8.977256 10.028844 8.984250 6.915115 34 H 10.375768 9.553535 10.551298 9.237397 7.491363 35 H 10.137803 9.718242 10.534288 8.713488 7.814239 36 H 10.116833 8.388920 9.687109 9.911349 6.421081 37 H 7.679649 6.467989 7.439735 7.486010 5.042585 38 H 9.599468 8.951921 9.843654 8.443097 7.065709 39 O 5.020109 5.150239 5.609084 3.658864 3.970258 40 O 4.557470 5.210544 5.405390 2.806101 4.384404 41 C 5.516605 6.163555 6.375658 3.723296 5.229180 42 C 5.600457 6.374642 6.538294 3.637313 5.453778 43 H 5.131103 6.110747 6.110856 3.316319 5.535743 44 H 6.568053 7.111309 7.388950 4.797946 6.024000 45 H 5.816383 6.949326 6.911837 3.710709 6.287372 46 H 6.520404 7.058712 7.364012 4.637846 5.875767 21 22 23 24 25 21 H 0.000000 22 H 4.282091 0.000000 23 H 2.472144 2.472283 0.000000 24 H 8.160279 7.426016 8.700172 0.000000 25 H 8.562411 6.897459 8.603999 1.759964 0.000000 26 C 10.887644 10.024932 11.452884 2.945990 3.412497 27 C 10.283259 9.062455 10.623695 2.190422 2.212319 28 H 10.284894 7.398053 9.479440 7.276360 5.996257 29 H 10.572562 8.331553 10.338385 4.194264 2.869314 30 H 7.781073 6.689099 8.028675 4.579785 4.361259 31 H 11.966306 11.034101 12.512340 3.949127 4.282931 32 H 10.550378 10.123760 11.340236 2.841341 3.840230 33 H 10.902939 9.270918 11.025137 3.057027 2.421243 34 H 11.290924 9.913802 11.576910 4.077263 3.767735 35 H 10.947268 10.245790 11.594309 4.102222 4.485919 36 H 11.172076 8.239381 10.473338 6.319869 4.802722 37 H 8.581663 6.567285 8.198369 6.599392 5.830963 38 H 10.462088 9.382645 10.857736 2.427041 2.728542 39 O 5.767282 5.966065 6.662624 2.541348 3.595385 40 O 5.153785 6.156019 6.449017 4.147309 5.083862 41 C 6.059519 7.080929 7.408243 3.208922 4.655894 42 C 6.099459 7.326524 7.579661 3.788441 5.141273 43 H 5.526809 7.079614 7.080062 4.173327 5.545666 44 H 7.106285 7.980780 8.418369 2.946152 4.602532 45 H 6.132956 7.957862 7.900164 4.808870 6.221249 46 H 7.080708 7.944620 8.424428 3.443581 4.832102 26 27 28 29 30 26 C 0.000000 27 C 1.532524 0.000000 28 H 7.684135 7.299037 0.000000 29 H 3.826972 3.290275 4.275706 0.000000 30 H 5.440479 5.456539 4.290808 4.282241 0.000000 31 H 1.089758 2.188128 8.303556 4.302705 6.372793 32 H 1.093497 2.161764 8.394048 4.750513 5.639277 33 H 2.152071 1.093146 6.877904 2.663552 5.720506 34 H 2.171499 2.797332 6.009378 2.519418 4.537501 35 H 2.216870 3.428574 6.968057 4.043372 4.400507 36 H 6.256888 5.720024 2.472827 2.461138 4.946434 37 H 7.374467 7.204634 2.471818 4.946398 2.488275 38 H 2.188169 1.089899 8.252615 4.242172 6.371985 39 O 5.329642 4.729763 8.090505 6.146922 4.883020 40 O 6.249023 6.134107 7.847015 6.871403 3.926824 41 C 5.555421 5.282098 9.135680 7.079563 5.492501 42 C 5.675180 5.717901 8.741415 7.101626 4.711788 43 H 6.591663 6.255842 9.969191 8.073960 6.371116 44 H 4.978349 4.787076 9.557499 7.034367 5.973443 45 H 6.525468 6.684010 9.665485 8.147914 5.534892 46 H 4.835277 5.101436 8.388625 6.511164 4.291867 31 32 33 34 35 31 H 0.000000 32 H 1.762364 0.000000 33 H 2.464651 3.053355 0.000000 34 H 2.469696 3.062599 2.652309 0.000000 35 H 2.672958 2.476213 3.803651 1.770754 0.000000 36 H 6.682005 7.161222 5.028617 4.622925 6.058751 37 H 8.188747 7.800098 7.149796 5.983220 6.322221 38 H 2.598163 2.481293 1.758988 3.822400 4.310593 39 O 6.364142 4.943369 5.545185 6.289895 5.977775 40 O 7.316701 5.803188 6.926292 6.717305 5.992180 41 C 6.543302 4.908524 6.243612 6.747189 6.074624 42 C 6.686091 5.021958 6.653978 6.542512 5.611032 43 H 7.554268 5.914401 7.209247 7.833482 7.158817 44 H 5.882019 4.221633 5.819450 6.455929 5.743213 45 H 7.487560 5.773301 7.653867 7.445833 6.354933 46 H 5.819200 4.167498 6.041235 5.661669 4.593400 36 37 38 39 40 36 H 0.000000 37 H 4.283519 0.000000 38 H 6.615254 8.163681 0.000000 39 O 7.796503 6.860058 4.805489 0.000000 40 O 8.203362 5.974017 6.525431 2.485829 0.000000 41 C 8.880968 7.694186 5.284301 1.428811 2.374546 42 C 8.777146 7.005164 5.967225 2.385349 1.429309 43 H 9.800587 8.470476 6.156045 2.063179 2.857411 44 H 9.046968 8.268863 4.648996 2.062974 3.294628 45 H 9.807387 7.793002 6.882628 3.296614 2.059065 46 H 8.301077 6.723738 5.453681 2.861078 2.058437 41 42 43 44 45 41 C 0.000000 42 C 1.533675 0.000000 43 H 1.094043 2.180410 0.000000 44 H 1.090805 2.185581 1.775247 0.000000 45 H 2.181389 1.090483 2.392243 2.732367 0.000000 46 H 2.177430 1.090068 3.056728 2.402987 1.787998 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): 0.3089740 0.1462239 0.1129205 Leave Link 202 at Tue Mar 13 16:12:31 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 2252.0447904506 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033653097 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.0414251409 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3741 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 5.83% GePol: Cavity surface area = 416.932 Ang**2 GePol: Cavity volume = 529.479 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090707375 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.0323544035 Hartrees. Leave Link 301 at Tue Mar 13 16:12:31 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= 50849 LenP2D= 107854. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 16:12:35 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 16:12:35 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000040 0.000040 -0.000139 Rot= 1.000000 0.000047 0.000007 -0.000036 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76645898492 Leave Link 401 at Tue Mar 13 16:12:45 2018, MaxMem= 3087007744 cpu: 116.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 7.86D-15 for 3197 703. Iteration 1 A^-1*A deviation from unit magnitude is 1.44D-14 for 3375. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-10 for 2742 1548. Iteration 2 A*A^-1 deviation from unit magnitude is 1.05D-14 for 16. Iteration 2 A*A^-1 deviation from orthogonality is 1.06D-14 for 2071 664. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 801. Iteration 2 A^-1*A deviation from orthogonality is 8.42D-16 for 1829 160. E= -1556.37811320507 DIIS: error= 4.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37811320507 IErMin= 1 ErrMin= 4.08D-04 ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=8.07D-04 OVMax= 2.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 E= -1556.37830063725 Delta-E= -0.000187432181 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37830063725 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.116D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=1.69D-04 DE=-1.87D-04 OVMax= 7.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 1.16D+00 E= -1556.37831243023 Delta-E= -0.000011792978 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37831243023 IErMin= 3 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 3.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01-0.450D-02 0.102D+01 Coeff: -0.147D-01-0.450D-02 0.102D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=6.54D-05 DE=-1.18D-05 OVMax= 2.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.18D+00 1.16D+00 E= -1556.37831291423 Delta-E= -0.000000484002 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37831291423 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-02-0.114D+00 0.545D+00 0.566D+00 Coeff: 0.342D-02-0.114D+00 0.545D+00 0.566D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=4.43D-05 DE=-4.84D-07 OVMax= 7.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 1.19D+00 1.24D+00 6.36D-01 E= -1556.37831308788 Delta-E= -0.000000173647 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37831308788 IErMin= 5 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-09 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-02-0.443D-01 0.100D+00 0.205D+00 0.736D+00 Coeff: 0.286D-02-0.443D-01 0.100D+00 0.205D+00 0.736D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.85D-05 DE=-1.74D-07 OVMax= 1.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.19D+00 1.26D+00 6.88D-01 7.83D-01 E= -1556.37831309576 Delta-E= -0.000000007882 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37831309576 IErMin= 6 ErrMin= 6.25D-07 ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-10 BMatP= 8.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-03-0.780D-02-0.751D-02 0.327D-01 0.295D+00 0.687D+00 Coeff: 0.854D-03-0.780D-02-0.751D-02 0.327D-01 0.295D+00 0.687D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=7.49D-06 DE=-7.88D-09 OVMax= 5.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 1.19D+00 1.27D+00 6.95D-01 8.84D-01 CP: 7.77D-01 E= -1556.37831309664 Delta-E= -0.000000000883 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37831309664 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 9.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-04 0.327D-02-0.189D-01-0.154D-01 0.273D-01 0.305D+00 Coeff-Com: 0.698D+00 Coeff: -0.364D-04 0.327D-02-0.189D-01-0.154D-01 0.273D-01 0.305D+00 Coeff: 0.698D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.41D-06 DE=-8.83D-10 OVMax= 2.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.19D+00 1.27D+00 6.97D-01 8.82D-01 CP: 8.75D-01 8.32D-01 E= -1556.37831309676 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 7.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37831309676 IErMin= 8 ErrMin= 7.89D-08 ErrMax= 7.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-04 0.250D-02-0.989D-02-0.112D-01-0.932D-02 0.111D+00 Coeff-Com: 0.380D+00 0.537D+00 Coeff: -0.922D-04 0.250D-02-0.989D-02-0.112D-01-0.932D-02 0.111D+00 Coeff: 0.380D+00 0.537D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=5.02D-07 DE=-1.12D-10 OVMax= 7.26D-07 Error on total polarization charges = 0.01625 SCF Done: E(RM062X) = -1556.37831310 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0036 KE= 1.550736301823D+03 PE=-8.162850668690D+03 EE= 2.803703699367D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 16:30:56 2018, MaxMem= 3087007744 cpu: 13009.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 16:30:56 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 0.48624947D+02 Leave Link 801 at Tue Mar 13 16:30:56 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 16:30:56 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 Tue Mar 13 16:30:57 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 16:30:57 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 16:30:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50849 LenP2D= 107854. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 282 Leave Link 701 at Tue Mar 13 16:31:22 2018, MaxMem= 3087007744 cpu: 301.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 16:31:22 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 16:36:37 2018, MaxMem= 3087007744 cpu: 3765.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.42591382D+00 6.21272449D-01-9.73605698D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000064270 -0.000098542 -0.000019655 2 6 -0.000012810 -0.000017258 0.000016096 3 6 -0.000095323 -0.000057031 -0.000086215 4 6 0.000119989 -0.000061888 0.000096951 5 6 -0.000123005 -0.000018073 -0.000059504 6 6 0.000095462 -0.000024888 0.000126625 7 6 0.000013020 -0.000068223 0.000024055 8 8 0.000081424 -0.000072085 0.000028719 9 14 -0.000059941 0.000155583 0.000196442 10 1 -0.000006130 0.000003599 0.000011009 11 6 0.000048685 -0.000009292 -0.000064089 12 6 -0.000012996 -0.000018454 -0.000030142 13 6 -0.000049270 0.000007860 0.000013854 14 6 0.000036536 -0.000035831 -0.000141946 15 6 -0.000019866 0.000050807 0.000045648 16 6 0.000003743 -0.000108320 -0.000209673 17 6 -0.000051857 -0.000021396 -0.000020603 18 6 0.000034748 -0.000063120 -0.000175882 19 1 0.000007004 0.000002375 -0.000019064 20 1 -0.000034025 -0.000008953 0.000021375 21 1 0.000037016 0.000005504 -0.000037114 22 1 -0.000008224 -0.000005722 0.000004789 23 1 0.000010289 -0.000006908 -0.000018918 24 1 0.000012291 0.000002451 -0.000001914 25 1 -0.000000724 -0.000023214 0.000015394 26 6 0.000054906 0.000051797 -0.000109709 27 6 -0.000018731 0.000067049 -0.000073347 28 1 0.000002296 -0.000002196 0.000001859 29 1 -0.000037112 0.000004848 0.000004575 30 1 0.000022904 -0.000001178 0.000005883 31 1 -0.000008948 0.000013650 -0.000009239 32 1 0.000012172 0.000010403 -0.000017084 33 1 -0.000012179 -0.000002382 0.000001424 34 1 0.000002410 0.000001400 -0.000001870 35 1 0.000006171 -0.000000456 -0.000010050 36 1 -0.000028281 -0.000008093 -0.000000656 37 1 0.000039815 -0.000012848 -0.000001253 38 1 -0.000004927 0.000013085 -0.000004795 39 8 0.000022043 0.000097332 0.000148306 40 8 -0.000071200 0.000096987 0.000107231 41 6 -0.000001783 0.000069339 0.000107121 42 6 -0.000058507 0.000066677 0.000103503 43 1 0.000005290 0.000006567 0.000006964 44 1 -0.000001424 0.000007621 0.000012394 45 1 -0.000004974 0.000007538 0.000003866 46 1 -0.000010248 0.000003877 0.000008638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209673 RMS 0.000057704 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 16:36:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.329217 -0.195386 0.613593 2 6 2.111432 1.599445 0.657073 3 6 2.907816 2.453340 -0.104458 4 6 1.104749 2.126319 1.459721 5 6 2.699977 3.823220 -0.059590 6 6 0.896325 3.498948 1.502290 7 6 1.693280 4.345724 0.744668 8 8 1.354905 -0.900031 1.491435 9 14 -1.469556 -0.878622 -0.133687 10 1 -0.545640 0.268524 -0.142277 11 6 4.081567 -0.582291 0.934330 12 6 2.346622 -0.742107 -1.131404 13 6 -3.121981 -0.231968 -0.687183 14 6 -4.308466 -0.910931 -0.393169 15 6 -3.204961 0.973998 -1.385874 16 6 -5.537085 -0.403182 -0.789321 17 6 -4.431638 1.485420 -1.789854 18 6 -5.598346 0.795945 -1.489721 19 1 -4.268364 -1.839393 0.165538 20 1 -2.299918 1.529655 -1.610678 21 1 -6.448282 -0.936947 -0.549427 22 1 -4.478826 2.422631 -2.330099 23 1 -6.557239 1.194601 -1.796876 24 1 1.661369 -1.591832 -1.177793 25 1 1.966609 0.022981 -1.807617 26 6 4.406873 -1.654262 -0.111414 27 6 3.794880 -1.163447 -1.427923 28 1 1.530625 5.415539 0.777984 29 1 3.691103 2.052335 -0.739531 30 1 0.490397 1.448816 2.040548 31 1 5.479980 -1.823201 -0.197856 32 1 3.944436 -2.601623 0.179095 33 1 4.365771 -0.302515 -1.785482 34 1 4.695509 0.307103 0.774670 35 1 4.205963 -0.907774 1.966302 36 1 3.320069 4.483765 -0.651897 37 1 0.111163 3.906527 2.126277 38 1 3.834411 -1.925780 -2.205847 39 8 -0.822431 -2.110090 -1.034278 40 8 -1.688595 -1.724240 1.263597 41 6 -0.886949 -3.329240 -0.291975 42 6 -0.961572 -2.952802 1.192910 43 1 -1.775484 -3.887868 -0.600797 44 1 -0.002995 -3.929621 -0.511119 45 1 -1.493854 -3.710992 1.768216 46 1 0.034327 -2.796746 1.607736 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 14.97661 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. Point Number 57 in FORWARD 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 16:36:37 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.330636 -0.197747 0.613093 2 6 0 2.111645 1.596902 0.657426 3 6 0 2.902278 2.450815 -0.110027 4 6 0 1.110392 2.123599 1.466890 5 6 0 2.694129 3.820620 -0.064292 6 6 0 0.901820 3.496169 1.510560 7 6 0 1.692994 4.342992 0.746954 8 8 0 1.358665 -0.903393 1.492733 9 14 0 -1.470978 -0.874422 -0.128360 10 1 0 -0.548158 0.273650 -0.133970 11 6 0 4.084278 -0.582444 0.930182 12 6 0 2.345399 -0.743447 -1.132169 13 6 0 -3.122638 -0.230385 -0.687178 14 6 0 -4.308249 -0.914348 -0.401328 15 6 0 -3.206194 0.977169 -1.383006 16 6 0 -5.536552 -0.409926 -0.802630 17 6 0 -4.432571 1.485390 -1.792007 18 6 0 -5.598370 0.790941 -1.500027 19 1 0 -4.267827 -1.844261 0.154968 20 1 0 -2.301932 1.536509 -1.601705 21 1 0 -6.447082 -0.947645 -0.569138 22 1 0 -4.480221 2.423907 -2.329939 23 1 0 -6.557035 1.186984 -1.811248 24 1 0 1.663308 -1.595769 -1.176991 25 1 0 1.960353 0.020400 -1.806951 26 6 0 4.410432 -1.651202 -0.118597 27 6 0 3.794350 -1.159274 -1.432774 28 1 0 1.530098 5.412748 0.781008 29 1 0 3.681191 2.049721 -0.750413 30 1 0 0.500096 1.446031 2.051897 31 1 0 5.483834 -1.816935 -0.207589 32 1 0 3.951257 -2.600524 0.170681 33 1 0 4.361781 -0.295677 -1.789482 34 1 0 4.696098 0.308624 0.771741 35 1 0 4.210954 -0.910120 1.961186 36 1 0 3.309609 4.481195 -0.661345 37 1 0 0.120938 3.903665 2.139938 38 1 0 3.834721 -1.919684 -2.212541 39 8 0 -0.821301 -2.105601 -1.027391 40 8 0 -1.692130 -1.719677 1.268816 41 6 0 -0.886932 -3.324731 -0.285191 42 6 0 -0.965369 -2.948531 1.199598 43 1 0 -1.774387 -3.883856 -0.596226 44 1 0 -0.002108 -3.924643 -0.502119 45 1 0 -1.499491 -3.706681 1.773264 46 1 0 0.029521 -2.793056 1.616964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808504 0.000000 3 C 2.804381 1.394006 0.000000 4 C 2.758008 1.391096 2.409272 0.000000 5 C 4.091240 2.409374 1.386284 2.780759 0.000000 6 C 4.061032 2.408056 2.778651 1.389014 2.407862 7 C 4.587245 2.779261 2.403564 2.404878 1.390419 8 O 1.488769 2.741568 4.025207 3.037266 5.150154 9 Si 3.931909 4.422679 5.493897 4.265726 6.276594 10 H 3.011275 3.074387 4.079967 2.955647 4.806066 11 C 1.823129 2.952157 3.417575 4.056442 4.723184 12 C 1.828646 2.955423 3.399734 4.062056 4.700285 13 C 5.606244 5.704792 6.619784 5.300924 7.115715 14 C 6.754063 6.974409 7.962467 6.486989 8.459717 15 C 6.001778 5.729472 6.411360 5.298031 6.681170 16 C 7.996371 8.040773 8.937415 7.466682 9.283683 17 C 7.372817 6.988485 7.586904 6.461591 7.695982 18 C 8.265102 8.046645 8.772017 7.455606 8.944597 19 H 6.816202 7.265792 8.362315 6.811042 8.978184 20 H 5.419747 4.958526 5.490433 4.626544 5.704509 21 H 8.888665 9.012824 9.958456 8.407935 10.322449 22 H 7.869072 7.284297 7.709087 6.764692 7.652141 23 H 9.315880 9.022660 9.693814 8.391238 9.776089 24 H 2.367318 3.709345 4.364435 4.596685 5.624763 25 H 2.457908 2.929403 3.110255 3.982953 4.244638 26 C 2.640730 4.054234 4.370485 5.258626 5.734935 27 C 2.693059 3.846679 3.946922 5.137016 5.280395 28 H 5.669807 3.861884 3.383766 3.386014 2.145780 29 H 2.955378 2.156508 1.085207 3.395717 2.140359 30 H 2.850095 2.136447 3.384374 1.083418 3.864028 31 H 3.638398 4.875878 4.988751 6.120349 6.291662 32 H 2.931805 4.608631 5.166738 5.662862 6.547264 33 H 3.147620 3.825223 3.534676 5.198883 4.764583 34 H 2.424250 2.890004 2.929895 4.078560 4.128068 35 H 2.420832 3.520235 4.159140 4.365921 5.365000 36 H 4.947229 3.390194 2.142968 3.863185 1.082427 37 H 4.902612 3.388498 3.861214 2.144913 3.389224 38 H 3.634770 4.855109 4.938752 6.108054 6.234341 39 O 4.033089 5.014909 5.955461 5.276268 6.957435 40 O 4.350735 5.083522 6.356319 4.760686 7.191059 41 C 4.575773 5.839732 6.909828 6.061633 7.995551 42 C 4.332950 5.515699 6.769546 5.486960 7.798125 43 H 5.648103 6.834588 7.888957 6.976239 8.922418 44 H 4.535984 6.024945 7.016812 6.457235 8.212824 45 H 5.322451 6.512556 7.799815 6.395116 8.810409 46 H 3.610889 4.952543 6.223617 5.036298 7.325808 6 7 8 9 10 6 C 0.000000 7 C 1.387861 0.000000 8 O 4.423254 5.309663 0.000000 9 Si 5.236248 6.164276 3.261236 0.000000 10 H 3.897634 4.728460 2.769037 1.472989 0.000000 11 C 5.205763 5.478297 2.801507 5.662741 4.829574 12 C 5.200220 5.461556 2.808797 3.948356 3.225455 13 C 5.908766 6.794322 5.028621 1.858774 2.681051 14 C 7.088921 8.060589 5.975073 2.850652 3.952354 15 C 5.620842 6.314074 5.713522 2.830813 3.019965 16 C 7.877884 8.789640 7.283970 4.147203 5.079218 17 C 6.588316 7.220440 7.073487 4.136117 4.393866 18 C 7.657307 8.416054 7.760651 4.657281 5.257218 19 H 7.555335 8.611849 5.859374 2.973757 4.290102 20 H 4.877550 5.417746 5.378535 2.945134 2.612428 21 H 8.836232 9.797131 8.073596 4.996125 6.039722 22 H 6.698175 7.159521 7.731516 4.978099 4.990692 23 H 8.485356 9.196073 8.828605 5.740164 6.305081 24 H 5.807808 6.242702 2.774819 3.382855 3.077856 25 H 4.920096 5.027794 3.478985 3.923315 3.025827 26 C 6.438940 6.638073 3.531131 5.932492 5.319108 27 C 6.221182 6.280275 3.815316 5.431971 4.753687 28 H 2.144820 1.082623 6.358426 7.025803 5.618422 29 H 3.863821 3.384395 4.375696 5.956711 4.628371 30 H 2.158123 3.393857 2.563123 3.744750 2.692829 31 H 7.223293 7.295637 4.554413 7.018832 6.384426 32 H 6.947231 7.324224 3.368918 5.698200 5.347750 33 H 6.102435 5.922262 4.490096 6.092237 5.212711 34 H 5.010274 5.029451 3.623158 6.343705 5.322007 35 H 5.528908 5.950603 2.890510 6.054075 5.332930 36 H 3.388938 2.148454 6.118825 7.198661 5.732707 37 H 1.082565 2.145873 5.005862 5.523540 4.335361 38 H 7.196865 7.250291 4.570860 5.795414 5.323608 39 O 6.386718 7.145231 3.542397 1.657147 2.556099 40 O 5.830272 6.963286 3.166040 1.647867 2.692551 41 C 7.276609 8.155693 3.750547 2.523831 3.617456 42 C 6.716938 7.774194 3.109606 2.514169 3.512111 43 H 8.128063 9.028172 4.802387 3.060662 4.359149 44 H 7.741862 8.531550 3.867698 3.406042 4.249631 45 H 7.597128 8.720235 4.013249 3.411551 4.515043 46 H 6.350321 7.378837 2.313629 2.996466 3.578291 11 12 13 14 15 11 C 0.000000 12 C 2.702391 0.000000 13 C 7.394555 5.510052 0.000000 14 C 8.503975 6.695847 1.398281 0.000000 15 C 7.806038 5.817528 1.396190 2.399178 0.000000 16 C 9.777156 7.895884 2.423334 1.387160 2.773344 17 C 9.177308 7.165471 2.424965 2.776362 1.389089 18 C 10.076992 8.098958 2.798764 2.404072 2.402265 19 H 8.482382 6.826659 2.150643 1.084360 3.384213 20 H 7.189165 5.197725 2.152169 3.387169 1.085532 21 H 10.643819 8.812856 3.402988 2.145665 3.856248 22 H 9.644542 7.619440 3.403963 3.859154 2.147761 23 H 11.130313 9.134607 3.881695 3.385338 3.384604 24 H 3.365725 1.092571 5.000946 6.060155 5.511307 25 H 3.516586 1.089520 5.210910 6.491911 5.271465 26 C 1.532500 2.472996 7.686946 8.754330 8.155983 27 C 2.449562 1.537119 7.018794 8.171658 7.319460 28 H 6.518314 6.497976 7.459790 8.690015 6.840306 29 H 3.148837 3.119594 7.175999 8.528699 6.999044 30 H 4.268409 4.282200 4.841188 5.891509 5.074937 31 H 2.185691 3.443399 8.764616 9.835501 9.203543 32 H 2.160366 2.779377 7.509559 8.449250 8.151254 33 H 2.748785 2.167569 7.565439 8.802224 7.685025 34 H 1.092442 3.202735 7.971926 9.162424 8.218036 35 H 1.089214 3.616203 7.826713 8.840719 8.352220 36 H 5.364095 5.333691 7.973296 9.338697 7.433350 37 H 6.107107 6.103324 5.966887 7.020611 5.660859 38 H 3.424500 2.183763 7.320199 8.402331 7.658615 39 O 5.496982 3.448830 2.988031 3.737626 3.913777 40 O 5.897022 4.797853 2.844337 3.206557 4.074006 41 C 5.806049 4.222365 3.838613 4.186746 5.009044 42 C 5.583000 4.610935 3.949943 4.227968 5.205984 43 H 6.895883 5.207883 3.895370 3.908507 5.128223 44 H 5.469948 4.003469 4.839369 5.254986 5.921984 45 H 6.453690 5.657338 4.557743 4.518307 5.900283 46 H 4.668996 4.137864 4.670381 5.139970 5.803816 16 17 18 19 20 16 C 0.000000 17 C 2.406214 0.000000 18 C 1.390060 1.388020 0.000000 19 H 2.141021 3.860625 3.384323 0.000000 20 H 3.858743 2.139731 3.381229 4.287220 0.000000 21 H 1.082924 3.387229 2.146986 2.465239 4.941608 22 H 3.388085 1.082801 2.146064 4.943394 2.462264 23 H 2.146816 2.145405 1.082935 4.277257 4.274573 24 H 7.306459 6.857953 7.650666 6.083932 5.070963 25 H 7.576109 6.558650 7.604093 6.790900 4.528552 26 C 10.047445 9.530856 10.394639 8.684716 7.577396 27 C 9.382129 8.649019 9.593282 8.245535 6.667866 28 H 9.292415 7.589332 8.796548 9.309782 5.948698 29 H 9.540407 8.199788 9.394503 8.897736 6.065133 30 H 6.930658 6.253667 7.087777 6.095691 4.605253 31 H 11.125765 10.571226 11.458038 9.758437 8.591117 32 H 9.785938 9.530761 10.270768 8.253819 7.704464 33 H 9.948062 8.972895 10.023429 8.980487 6.913555 34 H 10.377961 9.554589 10.553181 9.239441 7.490886 35 H 10.144099 9.722934 10.540229 8.719219 7.816513 36 H 10.109283 8.378222 9.678505 9.904308 6.406625 37 H 7.698894 6.484033 7.459817 7.499335 5.047140 38 H 9.596248 8.950950 9.840649 8.441687 7.069434 39 O 5.015917 5.149866 5.606579 3.653056 3.973294 40 O 4.559156 5.210672 5.406329 2.808984 4.383433 41 C 5.512059 6.162736 6.372773 3.716986 5.231356 42 C 5.599031 6.374233 6.537303 3.635505 5.454291 43 H 5.124908 6.109390 6.106835 3.307792 5.538019 44 H 6.563049 7.110644 7.385844 4.791253 6.026811 45 H 5.813922 6.947785 6.909692 3.708258 6.286920 46 H 6.520346 7.059494 7.364362 4.637332 5.877128 21 22 23 24 25 21 H 0.000000 22 H 4.282094 0.000000 23 H 2.472159 2.472282 0.000000 24 H 8.158920 7.431691 8.701726 0.000000 25 H 8.553026 6.894299 8.596908 1.759855 0.000000 26 C 10.889609 10.026976 11.454505 2.944480 3.412869 27 C 10.279961 9.061601 10.620704 2.190273 2.212507 28 H 10.291399 7.398317 9.485704 7.278105 5.996671 29 H 10.564042 8.321271 10.329131 4.188486 2.862813 30 H 7.801461 6.705243 8.049478 4.585992 4.365259 31 H 11.968005 11.035012 12.513104 3.947794 4.283535 32 H 10.554848 10.128565 11.344491 2.839096 3.839788 33 H 10.897056 9.266565 11.019043 3.057310 2.422203 34 H 11.293655 9.914619 11.579134 4.077019 3.770547 35 H 10.954346 10.250172 11.600806 4.099850 4.486639 36 H 11.165744 8.227885 10.465408 6.317095 4.799124 37 H 8.603092 6.583323 8.221165 6.604900 5.834478 38 H 10.457587 9.381835 10.853618 2.427411 2.727946 39 O 5.761968 5.966638 6.659894 2.540785 3.586808 40 O 5.155936 6.155792 6.450021 4.154069 5.082208 41 C 6.053630 7.080930 7.405032 3.207544 4.648945 42 C 6.097635 7.326317 7.578550 3.793162 5.139430 43 H 5.518710 7.079208 7.075552 4.170177 5.536908 44 H 7.099626 7.981134 8.414845 2.941550 4.595346 45 H 6.130073 7.956453 7.897813 4.812821 6.219292 46 H 7.080323 7.945598 8.424730 3.450933 4.833926 26 27 28 29 30 26 C 0.000000 27 C 1.532518 0.000000 28 H 7.681471 7.295145 0.000000 29 H 3.824632 3.282693 4.275792 0.000000 30 H 5.440094 5.457349 4.290794 4.282143 0.000000 31 H 1.089761 2.188139 8.299257 4.300605 6.371018 32 H 1.093497 2.161687 8.393273 4.748276 5.641285 33 H 2.152131 1.093169 6.871097 2.654009 5.718597 34 H 2.171456 2.797813 6.006307 2.525551 4.531990 35 H 2.216866 3.428499 6.968391 4.048961 4.396606 36 H 6.254012 5.713577 2.472819 2.461315 4.946440 37 H 7.372740 7.203582 2.471792 4.946376 2.488269 38 H 2.188179 1.089903 8.248466 4.232915 6.374418 39 O 5.329485 4.729070 8.082385 6.133176 4.882847 40 O 6.258664 6.141181 7.841696 6.867185 3.929475 41 C 5.557924 5.283991 9.128108 7.068870 5.490537 42 C 5.685063 5.725885 8.735764 7.097576 4.710220 43 H 6.592788 6.255717 9.962090 8.061913 6.371305 44 H 4.978568 4.788161 9.548871 7.022917 5.968194 45 H 6.536920 6.692736 9.660588 8.145218 5.534114 46 H 4.848544 5.113129 8.383661 6.510887 4.287244 31 32 33 34 35 31 H 0.000000 32 H 1.762354 0.000000 33 H 2.464875 3.053373 0.000000 34 H 2.469334 3.062548 2.652699 0.000000 35 H 2.673223 2.476048 3.803657 1.770729 0.000000 36 H 6.678291 7.159240 5.019787 4.624547 6.062703 37 H 8.185157 7.800885 7.145598 5.977322 6.319234 38 H 2.598069 2.481305 1.759025 3.822730 4.310542 39 O 6.364757 4.945466 5.542648 6.285463 5.973639 40 O 7.326916 5.816323 6.930426 6.720904 5.998430 41 C 6.547223 4.913286 6.243961 6.744524 6.071656 42 C 6.697231 5.035176 6.659637 6.545558 5.615110 43 H 7.556783 5.917608 7.207735 7.830415 7.155960 44 H 5.884280 4.223157 5.819813 6.451078 5.736298 45 H 7.500783 5.788135 7.660458 7.450573 6.361230 46 H 5.833638 4.184354 6.050558 5.666724 4.598730 36 37 38 39 40 36 H 0.000000 37 H 4.283498 0.000000 38 H 6.607057 8.163802 0.000000 39 O 7.783591 6.857920 4.808086 0.000000 40 O 8.197178 5.972273 6.534978 2.485930 0.000000 41 C 8.870453 7.690694 5.289882 1.428792 2.374759 42 C 8.771509 7.001207 5.978469 2.385533 1.429356 43 H 9.789042 8.469023 6.158940 2.063121 2.858115 44 H 9.036091 8.263051 4.654747 2.062983 3.294581 45 H 9.802860 7.789583 6.894478 3.296524 2.059069 46 H 8.298457 6.717733 5.468769 2.861661 2.058503 41 42 43 44 45 41 C 0.000000 42 C 1.533714 0.000000 43 H 1.094047 2.180442 0.000000 44 H 1.090809 2.185522 1.775243 0.000000 45 H 2.181365 1.090491 2.391954 2.732587 0.000000 46 H 2.177328 1.090034 3.056491 2.402499 1.788021 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): 0.3091897 0.1461124 0.1129615 Leave Link 202 at Tue Mar 13 16:36:38 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 2252.0888835614 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033642922 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.0855192692 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3745 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 = 217 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 416.900 Ang**2 GePol: Cavity volume = 529.483 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090700956 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.0764491736 Hartrees. Leave Link 301 at Tue Mar 13 16:36:38 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= 50851 LenP2D= 107862. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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 16:36:41 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 16:36:42 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000038 0.000044 -0.000137 Rot= 1.000000 0.000049 0.000011 -0.000039 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= -1555.76649516124 Leave Link 401 at Tue Mar 13 16:36:52 2018, MaxMem= 3087007744 cpu: 114.6 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2696. Iteration 1 A*A^-1 deviation from orthogonality is 1.08D-14 for 2216 599. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-11 for 3181 3098. E= -1556.37816729184 DIIS: error= 3.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37816729184 IErMin= 1 ErrMin= 3.98D-04 ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=8.01D-04 OVMax= 2.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 E= -1556.37835104171 Delta-E= -0.000183749871 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37835104171 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.116D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=1.65D-04 DE=-1.84D-04 OVMax= 7.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 1.16D+00 E= -1556.37836254432 Delta-E= -0.000011502613 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37836254432 IErMin= 3 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.871D-02 0.101D+01 Coeff: -0.159D-01 0.871D-02 0.101D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=6.51D-05 DE=-1.15D-05 OVMax= 1.99D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.18D+00 1.14D+00 E= -1556.37836301112 Delta-E= -0.000000466795 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37836301112 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-02-0.113D+00 0.544D+00 0.566D+00 Coeff: 0.337D-02-0.113D+00 0.544D+00 0.566D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=4.45D-05 DE=-4.67D-07 OVMax= 7.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 1.19D+00 1.23D+00 6.39D-01 E= -1556.37836319249 Delta-E= -0.000000181376 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37836319249 IErMin= 5 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-09 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.457D-01 0.107D+00 0.207D+00 0.729D+00 Coeff: 0.291D-02-0.457D-01 0.107D+00 0.207D+00 0.729D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.05D-05 DE=-1.81D-07 OVMax= 1.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.19D+00 1.26D+00 6.89D-01 7.59D-01 E= -1556.37836320048 Delta-E= -0.000000007982 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37836320048 IErMin= 6 ErrMin= 6.48D-07 ErrMax= 6.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 8.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-03-0.860D-02-0.587D-02 0.338D-01 0.303D+00 0.676D+00 Coeff: 0.911D-03-0.860D-02-0.587D-02 0.338D-01 0.303D+00 0.676D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=8.00D-06 DE=-7.98D-09 OVMax= 6.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.19D+00 1.26D+00 6.96D-01 8.68D-01 CP: 7.73D-01 E= -1556.37836320153 Delta-E= -0.000000001055 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37836320153 IErMin= 7 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.310D-02-0.190D-01-0.151D-01 0.318D-01 0.298D+00 Coeff-Com: 0.701D+00 Coeff: -0.188D-04 0.310D-02-0.190D-01-0.151D-01 0.318D-01 0.298D+00 Coeff: 0.701D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.30D-06 DE=-1.06D-09 OVMax= 2.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.19D+00 1.26D+00 6.98D-01 8.66D-01 CP: 8.63D-01 8.35D-01 E= -1556.37836320145 Delta-E= 0.000000000082 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37836320153 IErMin= 8 ErrMin= 7.77D-08 ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.931D-04 0.251D-02-0.991D-02-0.112D-01-0.973D-02 0.102D+00 Coeff-Com: 0.378D+00 0.549D+00 Coeff: -0.931D-04 0.251D-02-0.991D-02-0.112D-01-0.973D-02 0.102D+00 Coeff: 0.378D+00 0.549D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=4.40D-07 DE= 8.23D-11 OVMax= 7.06D-07 Error on total polarization charges = 0.01624 SCF Done: E(RM062X) = -1556.37836320 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0036 KE= 1.550736195781D+03 PE=-8.162937933094D+03 EE= 2.803746924938D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 16:54:55 2018, MaxMem= 3087007744 cpu: 12929.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 16:54:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.49551139D+02 Leave Link 801 at Tue Mar 13 16:54:55 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 16:54:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 16:54:56 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 16:54:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 16:54:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50851 LenP2D= 107862. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 280 Leave Link 701 at Tue Mar 13 16:55:21 2018, MaxMem= 3087007744 cpu: 303.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 16:55:22 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 17:00:35 2018, MaxMem= 3087007744 cpu: 3757.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.42282846D+00 6.21076055D-01-9.78540009D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000054500 -0.000097864 -0.000022618 2 6 -0.000015126 -0.000020223 0.000016706 3 6 -0.000089826 -0.000050428 -0.000079292 4 6 0.000109424 -0.000058491 0.000091748 5 6 -0.000113967 -0.000020778 -0.000054539 6 6 0.000087642 -0.000027277 0.000119570 7 6 0.000012129 -0.000062517 0.000024251 8 8 0.000074373 -0.000069409 0.000022643 9 14 -0.000055472 0.000147503 0.000192119 10 1 -0.000006530 0.000002971 0.000010438 11 6 0.000044213 -0.000011727 -0.000061755 12 6 -0.000014168 -0.000016522 -0.000032222 13 6 -0.000046299 0.000006117 0.000012878 14 6 0.000037923 -0.000034165 -0.000137876 15 6 -0.000017215 0.000047012 0.000043941 16 6 0.000007057 -0.000102990 -0.000203233 17 6 -0.000047973 -0.000020776 -0.000019768 18 6 0.000037971 -0.000060321 -0.000170341 19 1 0.000006724 0.000002661 -0.000019382 20 1 -0.000032841 -0.000009098 0.000020825 21 1 0.000036806 0.000006002 -0.000036325 22 1 -0.000007949 -0.000005979 0.000004894 23 1 0.000009947 -0.000006248 -0.000018496 24 1 0.000013644 0.000003431 -0.000002377 25 1 0.000000425 -0.000024382 0.000016857 26 6 0.000051881 0.000052560 -0.000109727 27 6 -0.000019481 0.000070295 -0.000071705 28 1 0.000002488 -0.000002437 0.000001692 29 1 -0.000030626 0.000006448 0.000002961 30 1 0.000020485 -0.000001420 0.000006446 31 1 -0.000011943 0.000014570 -0.000008868 32 1 0.000013193 0.000012552 -0.000018375 33 1 -0.000013699 -0.000006282 0.000001768 34 1 0.000001692 0.000000623 -0.000000993 35 1 0.000005470 -0.000000254 -0.000011897 36 1 -0.000023501 -0.000005605 -0.000002468 37 1 0.000035921 -0.000012216 -0.000000518 38 1 -0.000004835 0.000014061 -0.000003650 39 8 0.000024479 0.000092167 0.000148054 40 8 -0.000068541 0.000093219 0.000105490 41 6 0.000000131 0.000065347 0.000107850 42 6 -0.000057288 0.000064147 0.000103304 43 1 0.000005948 0.000006444 0.000007243 44 1 -0.000001692 0.000007761 0.000012691 45 1 -0.000004484 0.000007873 0.000003397 46 1 -0.000011012 0.000003647 0.000008657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203233 RMS 0.000055559 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 17:00:35 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 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 2.330636 -0.197747 0.613093 2 6 2.111645 1.596902 0.657426 3 6 2.902278 2.450815 -0.110027 4 6 1.110392 2.123599 1.466890 5 6 2.694129 3.820620 -0.064292 6 6 0.901820 3.496169 1.510560 7 6 1.692994 4.342992 0.746954 8 8 1.358665 -0.903393 1.492733 9 14 -1.470978 -0.874422 -0.128360 10 1 -0.548158 0.273650 -0.133970 11 6 4.084278 -0.582444 0.930182 12 6 2.345399 -0.743447 -1.132169 13 6 -3.122638 -0.230385 -0.687178 14 6 -4.308249 -0.914348 -0.401328 15 6 -3.206194 0.977169 -1.383006 16 6 -5.536552 -0.409926 -0.802630 17 6 -4.432571 1.485390 -1.792007 18 6 -5.598370 0.790941 -1.500027 19 1 -4.267827 -1.844261 0.154968 20 1 -2.301932 1.536509 -1.601705 21 1 -6.447082 -0.947645 -0.569138 22 1 -4.480221 2.423907 -2.329939 23 1 -6.557035 1.186984 -1.811248 24 1 1.663308 -1.595769 -1.176991 25 1 1.960353 0.020400 -1.806951 26 6 4.410432 -1.651202 -0.118597 27 6 3.794350 -1.159274 -1.432774 28 1 1.530098 5.412748 0.781008 29 1 3.681191 2.049721 -0.750413 30 1 0.500096 1.446031 2.051897 31 1 5.483834 -1.816935 -0.207589 32 1 3.951257 -2.600524 0.170681 33 1 4.361781 -0.295677 -1.789482 34 1 4.696098 0.308624 0.771741 35 1 4.210954 -0.910120 1.961186 36 1 3.309609 4.481195 -0.661345 37 1 0.120938 3.903665 2.139938 38 1 3.834721 -1.919684 -2.212541 39 8 -0.821301 -2.105601 -1.027391 40 8 -1.692130 -1.719677 1.268816 41 6 -0.886932 -3.324731 -0.285191 42 6 -0.965369 -2.948531 1.199598 43 1 -1.774387 -3.883856 -0.596226 44 1 -0.002108 -3.924643 -0.502119 45 1 -1.499491 -3.706681 1.773264 46 1 0.029521 -2.793056 1.616964 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 15.24565 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. Point Number 58 in FORWARD 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 17:00:36 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.331914 -0.200120 0.612491 2 6 0 2.111807 1.594364 0.657789 3 6 0 2.896877 2.448333 -0.115261 4 6 0 1.115837 2.120868 1.473808 5 6 0 2.688417 3.818061 -0.068649 6 6 0 0.907129 3.493382 1.518595 7 6 0 1.692674 4.340276 0.749289 8 8 0 1.362214 -0.906772 1.493842 9 14 0 -1.472352 -0.870286 -0.122943 10 1 0 -0.550715 0.278765 -0.125632 11 6 0 4.086815 -0.582680 0.925981 12 6 0 2.344074 -0.744696 -1.133067 13 6 0 -3.123196 -0.228889 -0.687209 14 6 0 -4.307912 -0.917801 -0.409600 15 6 0 -3.207286 0.980268 -1.380140 16 6 0 -5.535832 -0.416629 -0.816066 17 6 0 -4.433298 1.485359 -1.794187 18 6 0 -5.598167 0.785995 -1.510415 19 1 0 -4.267223 -1.849192 0.144229 20 1 0 -2.303815 1.543251 -1.592680 21 1 0 -6.445677 -0.958263 -0.589029 22 1 0 -4.481375 2.425193 -2.329781 23 1 0 -6.556554 1.179489 -1.825713 24 1 0 1.665234 -1.599651 -1.176383 25 1 0 1.953959 0.017889 -1.806359 26 6 0 4.413915 -1.648008 -0.126005 27 6 0 3.793698 -1.154914 -1.437791 28 1 0 1.529540 5.409973 0.784087 29 1 0 3.671611 2.047225 -0.760688 30 1 0 0.509473 1.443230 2.062800 31 1 0 5.487616 -1.810387 -0.217558 32 1 0 3.958128 -2.599377 0.161887 33 1 0 4.357629 -0.288663 -1.793642 34 1 0 4.696529 0.310085 0.769019 35 1 0 4.215676 -0.912759 1.955954 36 1 0 3.299435 4.478686 -0.670201 37 1 0 0.130411 3.900774 2.153155 38 1 0 3.834896 -1.913361 -2.219428 39 8 0 -0.820031 -2.101212 -1.020277 40 8 0 -1.695701 -1.715093 1.274159 41 6 0 -0.886781 -3.320283 -0.278118 42 6 0 -0.969225 -2.944254 1.206541 43 1 0 -1.773070 -3.879985 -0.591439 44 1 0 -0.001024 -3.919672 -0.492687 45 1 0 -1.505270 -3.702333 1.778519 46 1 0 0.024597 -2.789369 1.626564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808500 0.000000 3 C 2.804124 1.393989 0.000000 4 C 2.758205 1.391060 2.409248 0.000000 5 C 4.091066 2.409361 1.386283 2.780764 0.000000 6 C 4.061156 2.408008 2.778616 1.389014 2.407851 7 C 4.587215 2.779222 2.403539 2.404879 1.390408 8 O 1.488776 2.741634 4.025063 3.037714 5.150169 9 Si 3.932230 4.419303 5.486662 4.265600 6.268616 10 H 3.013919 3.071413 4.073454 2.954480 4.798109 11 C 1.823268 2.951628 3.418652 4.054134 4.723487 12 C 1.828575 2.955050 3.396610 4.063966 4.697905 13 C 5.607876 5.704255 6.613314 5.306670 7.108816 14 C 6.756259 6.975893 7.957794 6.495983 8.455369 15 C 6.003885 5.729138 6.404369 5.304279 6.673260 16 C 7.999318 8.043800 8.933629 7.478443 9.280598 17 C 7.375706 6.990169 7.581397 6.471210 7.690111 18 C 8.268334 8.049737 8.767873 7.467619 8.940894 19 H 6.818161 7.267314 8.358253 6.819567 8.974631 20 H 5.421449 4.956303 5.481710 4.629364 5.693840 21 H 8.891825 9.016706 9.955535 8.420976 10.320646 22 H 7.872112 7.286007 7.703456 6.774119 7.645830 23 H 9.319497 9.026649 9.690355 8.404678 9.773374 24 H 2.367112 3.710168 4.362235 4.600827 5.623662 25 H 2.457888 2.929542 3.107405 3.985532 4.242684 26 C 2.641304 4.053026 4.368242 5.257485 5.732238 27 C 2.692973 3.844313 3.941670 5.136058 5.275100 28 H 5.669778 3.861846 3.383747 3.386012 2.145772 29 H 2.954820 2.156420 1.085208 3.395640 2.140432 30 H 2.850488 2.136438 3.384358 1.083412 3.864026 31 H 3.638736 4.873875 4.985890 6.117838 6.287855 32 H 2.933266 4.608936 5.165506 5.663962 6.545901 33 H 3.146560 3.820867 3.527309 5.195314 4.756790 34 H 2.424090 2.888345 2.931349 4.073944 4.127965 35 H 2.421013 3.520961 4.162464 4.363985 5.367699 36 H 4.946980 3.390181 2.142975 3.863183 1.082420 37 H 4.902815 3.388447 3.861169 2.144911 3.389196 38 H 3.635095 4.852994 4.932725 6.108050 6.228119 39 O 4.026766 5.006882 5.944142 5.272002 6.946409 40 O 4.353692 5.082277 6.352668 4.760169 7.186058 41 C 4.570405 5.832771 6.900690 6.056884 7.986356 42 C 4.333669 5.512979 6.765641 5.484011 7.793161 43 H 5.642850 6.827982 7.879262 6.972895 8.912805 44 H 4.527592 6.015999 7.006552 6.450008 8.202768 45 H 5.324387 6.511089 7.797179 6.393177 8.806552 46 H 3.613346 4.950969 6.222337 5.032352 7.323102 6 7 8 9 10 6 C 0.000000 7 C 1.387856 0.000000 8 O 4.423694 5.309904 0.000000 9 Si 5.234327 6.158583 3.263448 0.000000 10 H 3.893913 4.721669 2.772633 1.473003 0.000000 11 C 5.203449 5.477101 2.801955 5.664565 4.832667 12 C 5.201676 5.461184 2.809087 3.949840 3.231440 13 C 5.913069 6.792157 5.033430 1.858782 2.681555 14 C 7.097403 8.062099 5.981099 2.850409 3.953345 15 C 5.625551 6.311397 5.718481 2.831093 3.020474 16 C 7.889904 8.793736 7.291019 4.147058 5.080518 17 C 6.597488 7.221313 7.079646 4.136341 4.394814 18 C 7.669663 8.419949 7.767750 4.657327 5.258486 19 H 7.563458 8.613710 5.865166 2.973372 4.291090 20 H 4.877828 5.411109 5.382286 2.945609 2.612377 21 H 8.850027 9.802978 8.081100 4.995892 6.041154 22 H 6.707236 7.160105 7.737546 4.978406 4.991544 23 H 8.499710 9.201684 8.836222 5.740219 6.306479 24 H 5.811764 6.244333 2.775248 3.389123 3.089167 25 H 4.922421 5.028184 3.478000 3.919483 3.027589 26 C 6.437092 6.635574 3.533584 5.937424 5.325412 27 C 6.219257 6.276523 3.816826 5.435174 4.759320 28 H 2.144812 1.082624 6.358696 7.019666 5.611092 29 H 3.863788 3.384421 4.375193 5.948020 4.621556 30 H 2.158104 3.393841 2.563862 3.749328 2.696148 31 H 7.219768 7.291573 4.556792 7.023809 6.390184 32 H 6.947731 7.323668 3.373097 5.706224 5.356868 33 H 6.097600 5.915705 4.490225 6.092471 5.214986 34 H 5.005477 5.026527 3.622674 6.343813 5.323059 35 H 5.527372 5.951131 2.890645 6.056177 5.335843 36 H 3.388920 2.148439 6.118746 7.188945 5.723596 37 H 1.082555 2.145849 5.006449 5.523811 4.333101 38 H 7.195659 7.246404 4.573374 5.800874 5.331321 39 O 6.381884 7.137074 3.536902 1.657078 2.556797 40 O 5.827752 6.958741 3.170566 1.647871 2.691817 41 C 7.271336 8.148210 3.744711 2.523778 3.617919 42 C 6.712767 7.769117 3.109579 2.514361 3.512504 43 H 8.124177 9.021177 4.797750 3.060753 4.359625 44 H 7.734556 8.522785 3.857756 3.405917 4.250148 45 H 7.593783 8.716061 4.014806 3.411324 4.515097 46 H 6.345351 7.374547 2.313225 2.997418 3.579751 11 12 13 14 15 11 C 0.000000 12 C 2.702420 0.000000 13 C 7.396743 5.509618 0.000000 14 C 8.506910 6.693451 1.398292 0.000000 15 C 7.808003 5.818432 1.396168 2.399165 0.000000 16 C 9.780472 7.893101 2.423358 1.387147 2.773379 17 C 9.179784 7.165403 2.424956 2.776325 1.389121 18 C 10.080089 8.097198 2.798775 2.404054 2.402296 19 H 8.485584 6.823537 2.150691 1.084376 3.384230 20 H 7.190507 5.200848 2.152147 3.387161 1.085533 21 H 10.647521 8.809161 3.403014 2.145664 3.856285 22 H 9.646822 7.620176 3.403945 3.859118 2.147773 23 H 11.133659 9.132548 3.881709 3.385320 3.384645 24 H 3.364256 1.092542 5.004732 6.060639 5.517150 25 H 3.517875 1.089518 5.204892 6.483632 5.267474 26 C 1.532512 2.472729 7.690052 8.756934 8.158640 27 C 2.449650 1.537057 7.018854 8.170036 7.319570 28 H 6.517030 6.497607 7.457172 8.691459 6.836935 29 H 3.151769 3.113814 7.166274 8.519825 6.988658 30 H 4.265448 4.285597 4.853330 5.907151 5.087482 31 H 2.185678 3.443212 8.767428 9.837985 9.205470 32 H 2.160432 2.778834 7.515672 8.454685 8.156890 33 H 2.748842 2.167655 7.562441 8.797897 7.681739 34 H 1.092437 3.203832 7.972402 9.163886 8.218170 35 H 1.089220 3.615686 7.830264 8.845758 8.355444 36 H 5.365183 5.330166 7.963148 9.330686 7.421614 37 H 6.104134 6.105731 5.975596 7.034565 5.670428 38 H 3.424584 2.183691 7.321215 8.400710 7.659622 39 O 5.492814 3.444477 2.986821 3.733456 3.914589 40 O 5.902634 4.801687 2.844910 3.208483 4.073716 41 C 5.803532 4.219362 3.837398 4.182504 5.009384 42 C 5.587422 4.614084 3.949569 4.226731 5.205930 43 H 6.892970 5.203295 3.893908 3.902951 5.128459 44 H 5.464298 3.998755 4.838148 5.250468 5.922592 45 H 6.459913 5.660601 4.556568 4.516224 5.899214 46 H 4.675672 4.144421 4.670996 5.139977 5.804782 16 17 18 19 20 16 C 0.000000 17 C 2.406213 0.000000 18 C 1.390077 1.388004 0.000000 19 H 2.140975 3.860604 3.384298 0.000000 20 H 3.858781 2.139779 3.381266 4.287247 0.000000 21 H 1.082927 3.387235 2.147012 2.465174 4.941650 22 H 3.388092 1.082802 2.146055 4.943375 2.462297 23 H 2.146824 2.145406 1.082938 4.277220 4.274624 24 H 7.306485 6.862292 7.652443 6.082790 5.079811 25 H 7.567460 6.553676 7.596853 6.781880 4.527806 26 C 10.049376 9.532786 10.396286 8.687673 7.580447 27 C 9.379325 8.647631 9.590596 8.243983 6.669614 28 H 9.296734 7.589831 8.800575 9.311679 5.940974 29 H 9.531561 8.189833 9.385179 8.889658 6.054083 30 H 6.949292 6.269698 7.106553 6.110465 4.613798 31 H 11.127317 10.572239 11.458939 9.761623 8.593268 32 H 9.790610 9.535582 10.275219 8.259509 7.710499 33 H 9.942465 8.968141 10.017634 8.976562 6.911667 34 H 10.379876 9.555367 10.554766 9.241304 7.490203 35 H 10.149983 9.727244 10.545758 8.724611 7.818475 36 H 10.101848 8.367706 9.670018 9.897457 6.392508 37 H 7.717679 6.499476 7.479319 7.512462 5.051204 38 H 9.592715 8.949590 9.837271 8.440102 7.072818 39 O 5.011816 5.149575 5.604176 3.647289 3.976351 40 O 4.560883 5.210765 5.407267 2.812019 4.382394 41 C 5.507655 6.162016 6.370026 3.710778 5.233547 42 C 5.597654 6.373825 6.536339 3.633794 5.454766 43 H 5.118952 6.108219 6.103054 3.299413 5.540367 44 H 6.558200 7.110085 7.382892 4.784663 6.029623 45 H 5.811466 6.946201 6.907531 3.705862 6.286398 46 H 6.520330 7.060287 7.364737 4.636913 5.878488 21 22 23 24 25 21 H 0.000000 22 H 4.282111 0.000000 23 H 2.472177 2.472293 0.000000 24 H 8.157404 7.437102 8.703048 0.000000 25 H 8.543340 6.890762 8.589443 1.759735 0.000000 26 C 10.891322 10.028648 11.455782 2.942938 3.413237 27 C 10.276374 9.060333 10.617327 2.190088 2.212679 28 H 10.297765 7.398391 9.491732 7.279881 5.997092 29 H 10.555659 8.311203 10.320010 4.183067 2.856914 30 H 7.821348 6.720684 8.069624 4.592081 4.369042 31 H 11.969444 11.035506 12.513495 3.946436 4.284112 32 H 10.559180 10.133110 11.348520 2.836861 3.839371 33 H 10.890862 9.261774 11.012534 3.057562 2.423173 34 H 11.296095 9.915148 11.581035 4.076816 3.773545 35 H 10.960998 10.254177 11.606871 4.097329 4.487368 36 H 11.159489 8.216571 10.457553 6.314507 4.795817 37 H 8.624080 6.598685 8.243318 6.610308 5.837797 38 H 10.452779 9.380596 10.849100 2.427713 2.727320 39 O 5.756752 5.967292 6.657283 2.540173 3.578203 40 O 5.158152 6.155512 6.451023 4.161054 5.080634 41 C 6.047903 7.081025 7.401981 3.206281 4.642060 42 C 6.095881 7.326100 7.577471 3.798243 5.137788 43 H 5.510874 7.078985 7.071310 4.167016 5.528128 44 H 7.093150 7.981589 8.411503 2.937065 4.588254 45 H 6.127220 7.954992 7.895450 4.817137 6.217529 46 H 7.079989 7.946578 8.425057 3.458848 4.836124 26 27 28 29 30 26 C 0.000000 27 C 1.532513 0.000000 28 H 7.678736 7.291152 0.000000 29 H 3.822118 3.275220 4.275848 0.000000 30 H 5.439787 5.458078 4.290768 4.282056 0.000000 31 H 1.089762 2.188143 8.294773 4.298143 6.369298 32 H 1.093493 2.161592 8.392548 4.745961 5.643523 33 H 2.152208 1.093178 6.864199 2.644615 5.716633 34 H 2.171420 2.798452 6.003241 2.531425 4.526513 35 H 2.216854 3.428441 6.968898 4.054337 4.392953 36 H 6.250967 5.707095 2.472808 2.461444 4.946430 37 H 7.371022 7.202399 2.471758 4.946334 2.488248 38 H 2.188173 1.089906 8.244209 4.223840 6.376724 39 O 5.329101 4.728245 8.074287 6.119785 4.882214 40 O 6.268363 6.148331 7.836384 6.863212 3.931889 41 C 5.560308 5.285882 9.120540 7.058466 5.488213 42 C 5.695097 5.734079 8.730143 7.093814 4.708476 43 H 6.593720 6.255496 9.955030 8.050156 6.371154 44 H 4.978614 4.789261 9.540180 7.011699 5.962536 45 H 6.548604 6.701720 9.655728 8.142793 5.533247 46 H 4.862131 5.125216 8.378772 6.510939 4.282558 31 32 33 34 35 31 H 0.000000 32 H 1.762333 0.000000 33 H 2.465066 3.053374 0.000000 34 H 2.468918 3.062485 2.653410 0.000000 35 H 2.673522 2.475820 3.803829 1.770701 0.000000 36 H 6.674239 7.157180 5.010939 4.626063 6.066619 37 H 8.181521 7.801829 7.141286 5.971458 6.316517 38 H 2.597994 2.481223 1.759030 3.823211 4.310454 39 O 6.365167 4.947371 5.540000 6.280794 5.968980 40 O 7.337189 5.829656 6.934617 6.724368 6.004413 41 C 6.551060 4.917972 6.244307 6.741619 6.068140 42 C 6.708539 5.048667 6.665480 6.548505 5.618878 43 H 7.559139 5.920649 7.206133 7.827084 7.152533 44 H 5.886420 4.224515 5.820186 6.445909 5.728693 45 H 7.514269 5.803337 7.667272 7.455260 6.367294 46 H 5.848399 4.201671 6.060240 5.671768 4.603837 36 37 38 39 40 36 H 0.000000 37 H 4.283460 0.000000 38 H 6.598870 8.163753 0.000000 39 O 7.770946 6.855498 4.810572 0.000000 40 O 8.191143 5.970368 6.544614 2.486025 0.000000 41 C 8.860138 7.686966 5.295503 1.428772 2.374984 42 C 8.766051 6.997121 5.989956 2.385727 1.429398 43 H 9.777724 8.467364 6.161757 2.063061 2.858880 44 H 9.025350 8.256945 4.660601 2.062988 3.294517 45 H 9.798494 7.786080 6.906618 3.296422 2.059068 46 H 8.296042 6.711670 5.484289 2.862293 2.058563 41 42 43 44 45 41 C 0.000000 42 C 1.533756 0.000000 43 H 1.094049 2.180479 0.000000 44 H 1.090813 2.185458 1.775239 0.000000 45 H 2.181341 1.090498 2.391647 2.732832 0.000000 46 H 2.177222 1.089995 3.056237 2.401971 1.788040 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): 0.3094005 0.1460081 0.1130070 Leave Link 202 at Tue Mar 13 17:00:36 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 2252.1514567716 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033633751 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.1480933965 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3750 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 416.858 Ang**2 GePol: Cavity volume = 529.472 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090689433 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.1390244532 Hartrees. Leave Link 301 at Tue Mar 13 17:00:37 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= 50844 LenP2D= 107854. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 961 962 962 962 962 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 17:00:40 2018, MaxMem= 3087007744 cpu: 39.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 17:00:41 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000037 0.000047 -0.000136 Rot= 1.000000 0.000050 0.000015 -0.000041 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76653125327 Leave Link 401 at Tue Mar 13 17:00:50 2018, MaxMem= 3087007744 cpu: 113.1 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 9.03D-15 for 2406 1198. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-11 for 3561 3101. E= -1556.37822040489 DIIS: error= 3.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37822040489 IErMin= 1 ErrMin= 3.84D-04 ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=8.04D-04 OVMax= 2.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 E= -1556.37839957995 Delta-E= -0.000179175055 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37839957995 IErMin= 2 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.116D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=1.60D-04 DE=-1.79D-04 OVMax= 7.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 1.16D+00 E= -1556.37841074594 Delta-E= -0.000011165988 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37841074594 IErMin= 3 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 3.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.194D-01 0.998D+00 Coeff: -0.170D-01 0.194D-01 0.998D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=6.44D-05 DE=-1.12D-05 OVMax= 1.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.18D+00 1.13D+00 E= -1556.37841119570 Delta-E= -0.000000449767 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37841119570 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-02-0.113D+00 0.542D+00 0.568D+00 Coeff: 0.334D-02-0.113D+00 0.542D+00 0.568D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=4.63D-05 DE=-4.50D-07 OVMax= 7.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.19D+00 1.22D+00 6.44D-01 E= -1556.37841138067 Delta-E= -0.000000184963 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37841138067 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.468D-01 0.111D+00 0.209D+00 0.723D+00 Coeff: 0.295D-02-0.468D-01 0.111D+00 0.209D+00 0.723D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.15D-05 DE=-1.85D-07 OVMax= 1.57D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.19D+00 1.25D+00 6.92D-01 7.42D-01 E= -1556.37841138877 Delta-E= -0.000000008102 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37841138877 IErMin= 6 ErrMin= 6.70D-07 ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 8.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.944D-03-0.905D-02-0.499D-02 0.338D-01 0.307D+00 0.673D+00 Coeff: 0.944D-03-0.905D-02-0.499D-02 0.338D-01 0.307D+00 0.673D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=8.22D-06 DE=-8.10D-09 OVMax= 6.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.19D+00 1.25D+00 6.99D-01 8.56D-01 CP: 7.74D-01 E= -1556.37841138984 Delta-E= -0.000000001070 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37841138984 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-05 0.298D-02-0.190D-01-0.150D-01 0.347D-01 0.293D+00 Coeff-Com: 0.703D+00 Coeff: -0.692D-05 0.298D-02-0.190D-01-0.150D-01 0.347D-01 0.293D+00 Coeff: 0.703D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.21D-06 DE=-1.07D-09 OVMax= 2.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.19D+00 1.25D+00 7.01D-01 8.54D-01 CP: 8.60D-01 8.34D-01 E= -1556.37841138996 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 8.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37841138996 IErMin= 8 ErrMin= 8.05D-08 ErrMax= 8.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-04 0.252D-02-0.990D-02-0.113D-01-0.997D-02 0.955D-01 Coeff-Com: 0.377D+00 0.556D+00 Coeff: -0.937D-04 0.252D-02-0.990D-02-0.113D-01-0.997D-02 0.955D-01 Coeff: 0.377D+00 0.556D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=4.10D-07 DE=-1.24D-10 OVMax= 6.93D-07 Error on total polarization charges = 0.01623 SCF Done: E(RM062X) = -1556.37841139 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0036 KE= 1.550736131377D+03 PE=-8.163062323417D+03 EE= 2.803808756197D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 17:18:51 2018, MaxMem= 3087007744 cpu: 12904.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 17:18:51 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 0.50513818D+02 Leave Link 801 at Tue Mar 13 17:18:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 17:18:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 17:18:52 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 17:18:52 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 17:18:52 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= 50844 LenP2D= 107854. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 279 Leave Link 701 at Tue Mar 13 17:19:18 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 Tue Mar 13 17:19:18 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 17:24:32 2018, MaxMem= 3087007744 cpu: 3755.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.41994366D+00 6.20875093D-01-9.83323496D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000047531 -0.000095597 -0.000025157 2 6 -0.000016249 -0.000023939 0.000016952 3 6 -0.000082512 -0.000041823 -0.000072297 4 6 0.000098351 -0.000053803 0.000086685 5 6 -0.000103905 -0.000023166 -0.000049176 6 6 0.000078352 -0.000031809 0.000113872 7 6 0.000011033 -0.000054694 0.000024468 8 8 0.000069526 -0.000065891 0.000017296 9 14 -0.000052332 0.000138937 0.000187642 10 1 -0.000006609 0.000002770 0.000009827 11 6 0.000040237 -0.000012878 -0.000059938 12 6 -0.000013102 -0.000014582 -0.000029617 13 6 -0.000047420 0.000002593 0.000012600 14 6 0.000041398 -0.000031354 -0.000134127 15 6 -0.000014738 0.000044301 0.000043206 16 6 0.000008285 -0.000098451 -0.000198040 17 6 -0.000047151 -0.000022230 -0.000018654 18 6 0.000043826 -0.000054669 -0.000166003 19 1 0.000007252 0.000004251 -0.000020317 20 1 -0.000035163 -0.000011470 0.000020846 21 1 0.000039980 0.000008609 -0.000036264 22 1 -0.000008130 -0.000006626 0.000005186 23 1 0.000011584 -0.000005575 -0.000017758 24 1 0.000010476 0.000000353 -0.000002258 25 1 -0.000000865 -0.000020026 0.000013987 26 6 0.000048495 0.000050820 -0.000109741 27 6 -0.000019699 0.000068428 -0.000069300 28 1 0.000002588 -0.000002731 0.000001564 29 1 -0.000024443 0.000006743 0.000000151 30 1 0.000016781 -0.000003333 0.000008192 31 1 -0.000013631 0.000014571 -0.000008858 32 1 0.000013672 0.000013243 -0.000018552 33 1 -0.000012937 -0.000005396 0.000001398 34 1 0.000000654 -0.000000193 -0.000000388 35 1 0.000004922 0.000000315 -0.000014899 36 1 -0.000018051 -0.000002572 -0.000004813 37 1 0.000030692 -0.000011365 0.000001409 38 1 -0.000004187 0.000013459 -0.000002843 39 8 0.000025638 0.000086743 0.000146846 40 8 -0.000065906 0.000089144 0.000104134 41 6 0.000001934 0.000061449 0.000108039 42 6 -0.000055551 0.000061808 0.000102788 43 1 0.000006351 0.000006146 0.000007532 44 1 -0.000001922 0.000007920 0.000012836 45 1 -0.000004054 0.000008064 0.000003083 46 1 -0.000011002 0.000003508 0.000008460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198040 RMS 0.000053431 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 17:24:32 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 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 2.331914 -0.200120 0.612491 2 6 2.111807 1.594364 0.657789 3 6 2.896877 2.448333 -0.115261 4 6 1.115837 2.120868 1.473808 5 6 2.688417 3.818061 -0.068649 6 6 0.907129 3.493382 1.518595 7 6 1.692674 4.340276 0.749289 8 8 1.362214 -0.906772 1.493842 9 14 -1.472352 -0.870286 -0.122943 10 1 -0.550715 0.278765 -0.125632 11 6 4.086815 -0.582680 0.925981 12 6 2.344074 -0.744696 -1.133067 13 6 -3.123196 -0.228889 -0.687209 14 6 -4.307912 -0.917801 -0.409600 15 6 -3.207286 0.980268 -1.380140 16 6 -5.535832 -0.416629 -0.816066 17 6 -4.433298 1.485359 -1.794187 18 6 -5.598167 0.785995 -1.510415 19 1 -4.267223 -1.849192 0.144229 20 1 -2.303815 1.543251 -1.592680 21 1 -6.445677 -0.958263 -0.589029 22 1 -4.481375 2.425193 -2.329781 23 1 -6.556554 1.179489 -1.825713 24 1 1.665234 -1.599651 -1.176383 25 1 1.953959 0.017889 -1.806359 26 6 4.413915 -1.648008 -0.126005 27 6 3.793698 -1.154914 -1.437791 28 1 1.529540 5.409973 0.784087 29 1 3.671611 2.047225 -0.760688 30 1 0.509473 1.443230 2.062800 31 1 5.487616 -1.810387 -0.217558 32 1 3.958128 -2.599377 0.161887 33 1 4.357629 -0.288663 -1.793642 34 1 4.696529 0.310085 0.769019 35 1 4.215676 -0.912759 1.955954 36 1 3.299435 4.478686 -0.670201 37 1 0.130411 3.900774 2.153155 38 1 3.834896 -1.913361 -2.219428 39 8 -0.820031 -2.101212 -1.020277 40 8 -1.695701 -1.715093 1.274159 41 6 -0.886781 -3.320283 -0.278118 42 6 -0.969225 -2.944254 1.206541 43 1 -1.773070 -3.879985 -0.591439 44 1 -0.001024 -3.919672 -0.492687 45 1 -1.505270 -3.702333 1.778519 46 1 0.024597 -2.789369 1.626564 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 15.51470 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. Point Number 59 in FORWARD 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 17:24:32 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.333095 -0.202484 0.611786 2 6 0 2.111941 1.591851 0.658164 3 6 0 2.891622 2.445951 -0.120159 4 6 0 1.121089 2.118103 1.480509 5 6 0 2.682825 3.815594 -0.072622 6 6 0 0.912224 3.490554 1.526460 7 6 0 1.692285 4.337585 0.751743 8 8 0 1.365628 -0.910135 1.494801 9 14 0 -1.473709 -0.866232 -0.117449 10 1 0 -0.553326 0.283840 -0.117280 11 6 0 4.089228 -0.582986 0.921667 12 6 0 2.342624 -0.745879 -1.134087 13 6 0 -3.123682 -0.227490 -0.687285 14 6 0 -4.307484 -0.921260 -0.417983 15 6 0 -3.208243 0.983267 -1.377310 16 6 0 -5.534937 -0.423235 -0.829637 17 6 0 -4.433806 1.485324 -1.796442 18 6 0 -5.597727 0.781155 -1.520909 19 1 0 -4.266595 -1.854142 0.133339 20 1 0 -2.305575 1.549807 -1.583670 21 1 0 -6.444078 -0.968696 -0.609078 22 1 0 -4.482258 2.426471 -2.329693 23 1 0 -6.555768 1.172193 -1.840280 24 1 0 1.667070 -1.603481 -1.175903 25 1 0 1.947410 0.015434 -1.805853 26 6 0 4.417293 -1.644749 -0.133636 27 6 0 3.792888 -1.150458 -1.442977 28 1 0 1.528890 5.407216 0.787321 29 1 0 3.662367 2.044928 -0.770408 30 1 0 0.518562 1.440354 2.073299 31 1 0 5.491284 -1.803687 -0.227785 32 1 0 3.964976 -2.598210 0.152780 33 1 0 4.353299 -0.281576 -1.797988 34 1 0 4.696863 0.311475 0.766346 35 1 0 4.220230 -0.915600 1.950559 36 1 0 3.289515 4.476317 -0.678429 37 1 0 0.139542 3.897789 2.166023 38 1 0 3.834874 -1.906928 -2.226491 39 8 0 -0.818672 -2.096944 -1.012960 40 8 0 -1.699294 -1.710503 1.279624 41 6 0 -0.886502 -3.315907 -0.270766 42 6 0 -0.973087 -2.939962 1.213725 43 1 0 -1.771547 -3.876281 -0.586400 44 1 0 0.000250 -3.914711 -0.482859 45 1 0 -1.511090 -3.697944 1.784005 46 1 0 0.019620 -2.785634 1.636470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808506 0.000000 3 C 2.803908 1.393979 0.000000 4 C 2.758398 1.391036 2.409234 0.000000 5 C 4.090926 2.409355 1.386282 2.780775 0.000000 6 C 4.061284 2.407973 2.778590 1.389013 2.407850 7 C 4.587204 2.779195 2.403518 2.404883 1.390404 8 O 1.488785 2.741693 4.024931 3.038129 5.150179 9 Si 3.932442 4.415952 5.479660 4.265290 6.260853 10 H 3.016533 3.068526 4.067235 2.953153 4.790402 11 C 1.823407 2.951103 3.419666 4.051917 4.723779 12 C 1.828508 2.954718 3.393705 4.065790 4.695688 13 C 5.609333 5.703682 6.607027 5.312176 7.102103 14 C 6.758280 6.977309 7.953234 6.504721 8.451123 15 C 6.005742 5.728691 6.397518 5.310188 6.665506 16 C 8.002022 8.046669 8.929866 7.489851 9.277519 17 C 7.378293 6.991656 7.575925 6.480407 7.684280 18 C 8.271268 8.052613 8.763715 7.479200 8.937164 19 H 6.820029 7.268840 8.354349 6.827938 8.971219 20 H 5.422896 4.953992 5.473189 4.631865 5.683413 21 H 8.894738 9.020409 9.952596 8.433650 10.318798 22 H 7.874817 7.287479 7.697827 6.783084 7.639532 23 H 9.322781 9.030366 9.686819 8.417631 9.770557 24 H 2.366900 3.711046 4.360278 4.604868 5.622754 25 H 2.457889 2.929769 3.104918 3.988007 4.241007 26 C 2.641905 4.051811 4.365969 5.256375 5.729524 27 C 2.692898 3.841957 3.936532 5.135053 5.269894 28 H 5.669769 3.861818 3.383733 3.386012 2.145770 29 H 2.954366 2.156367 1.085215 3.395596 2.140483 30 H 2.850871 2.136449 3.384361 1.083412 3.864036 31 H 3.639078 4.871811 4.982896 6.115334 6.283935 32 H 2.934830 4.609313 5.164315 5.665171 6.544586 33 H 3.145551 3.816556 3.520087 5.191742 4.749124 34 H 2.423931 2.886674 2.932707 4.069409 4.127840 35 H 2.421184 3.521715 4.165705 4.362222 5.370389 36 H 4.946773 3.390178 2.142981 3.863192 1.082418 37 H 4.903016 3.388414 3.861141 2.144912 3.389186 38 H 3.635421 4.850895 4.926856 6.107974 6.222027 39 O 4.020251 4.998836 5.933066 5.267512 6.935620 40 O 4.356638 5.081070 6.349175 4.759532 7.181176 41 C 4.564878 5.825776 6.891728 6.051929 7.977322 42 C 4.334393 5.510298 6.761900 5.480946 7.788320 43 H 5.637421 6.821355 7.869762 6.969368 8.903389 44 H 4.518965 6.006946 6.996400 6.442510 8.192810 45 H 5.326358 6.509669 7.794688 6.391156 8.802797 46 H 3.615911 4.949471 6.221224 5.028339 7.320510 6 7 8 9 10 6 C 0.000000 7 C 1.387855 0.000000 8 O 4.424098 5.310123 0.000000 9 Si 5.232274 6.152943 3.265442 0.000000 10 H 3.890081 4.714956 2.776106 1.473014 0.000000 11 C 5.201236 5.475968 2.802411 5.666238 4.835712 12 C 5.203068 5.460852 2.809369 3.951257 3.237398 13 C 5.917183 6.790011 5.037996 1.858794 2.681994 14 C 7.105653 8.063555 5.986907 2.850198 3.954287 15 C 5.629975 6.308683 5.723137 2.831344 3.020838 16 C 7.901571 8.797665 7.297800 4.146931 5.081718 17 C 6.606259 7.222024 7.085474 4.136546 4.395598 18 C 7.681586 8.423622 7.774528 4.657372 5.259608 19 H 7.571442 8.615576 5.870831 2.973058 4.292103 20 H 4.877872 5.404511 5.385724 2.946023 2.612154 21 H 8.863443 9.808611 8.088340 4.995675 6.042489 22 H 6.715849 7.160488 7.743221 4.978683 4.992209 23 H 8.513556 9.206989 8.843493 5.740265 6.307710 24 H 5.815647 6.246016 2.775654 3.395343 3.100455 25 H 4.924671 5.028656 3.476991 3.915622 3.029357 26 C 6.435275 6.633090 3.536117 5.942243 5.331676 27 C 6.217296 6.272794 3.818362 5.438276 4.764898 28 H 2.144807 1.082624 6.358939 7.013583 5.603829 29 H 3.863770 3.384441 4.374766 5.939737 4.615200 30 H 2.158083 3.393829 2.564562 3.753513 2.699093 31 H 7.216242 7.287461 4.559252 7.028664 6.395881 32 H 6.948334 7.323191 3.377459 5.714199 5.366023 33 H 6.092776 5.909211 4.490404 6.092623 5.217225 34 H 5.000780 5.023670 3.622168 6.343819 5.324100 35 H 5.526026 5.951775 2.890761 6.058055 5.338675 36 H 3.388919 2.148438 6.118671 7.179542 5.714820 37 H 1.082552 2.145838 5.006991 5.523831 4.330608 38 H 7.194396 7.242548 4.575892 5.806217 5.338964 39 O 6.376895 7.128972 3.531083 1.657006 2.557496 40 O 5.825114 6.954195 3.175002 1.647877 2.691095 41 C 7.265903 8.140737 3.738590 2.523733 3.618390 42 C 6.708483 7.764040 3.109468 2.514558 3.512930 43 H 8.120164 9.014230 4.792837 3.060886 4.360131 44 H 7.727031 8.513966 3.847450 3.405775 4.250639 45 H 7.590341 8.711882 4.016344 3.411087 4.515174 46 H 6.340298 7.370264 2.312856 2.998394 3.581282 11 12 13 14 15 11 C 0.000000 12 C 2.702460 0.000000 13 C 7.398728 5.508979 0.000000 14 C 8.509633 6.690851 1.398294 0.000000 15 C 7.809708 5.819040 1.396145 2.399138 0.000000 16 C 9.783514 7.890042 2.423372 1.387131 2.773391 17 C 9.181947 7.164983 2.424952 2.776285 1.389150 18 C 10.082865 8.095099 2.798784 2.404037 2.402312 19 H 8.488644 6.820292 2.150737 1.084388 3.384237 20 H 7.191594 5.203657 2.152113 3.387129 1.085524 21 H 10.650939 8.805192 3.403019 2.145648 3.856290 22 H 9.648759 7.620518 3.403931 3.859079 2.147786 23 H 11.136649 9.130119 3.881717 3.385300 3.384664 24 H 3.362746 1.092521 5.008333 6.060954 5.522727 25 H 3.519213 1.089523 5.198671 6.475127 5.263185 26 C 1.532525 2.472473 7.692948 8.759338 8.161005 27 C 2.449773 1.536998 7.018680 8.168180 7.319353 28 H 6.515819 6.497273 7.454582 8.692849 6.833548 29 H 3.154562 3.108470 7.156902 8.511227 6.978591 30 H 4.262606 4.288839 4.865025 5.922367 5.099482 31 H 2.185661 3.443022 8.770015 9.840259 9.207079 32 H 2.160499 2.778342 7.521642 8.459996 8.162306 33 H 2.749019 2.167754 7.559221 8.793336 7.678133 34 H 1.092430 3.205009 7.972731 9.165180 8.218106 35 H 1.089225 3.615142 7.833566 8.850533 8.358387 36 H 5.366227 5.326871 7.953299 9.322878 7.410175 37 H 6.101293 6.108024 5.983973 7.048146 5.679552 38 H 3.424678 2.183619 7.321964 8.398823 7.660277 39 O 5.488382 3.440035 2.985631 3.729348 3.915419 40 O 5.908165 4.805580 2.845512 3.210518 4.073405 41 C 5.800746 4.216352 3.836245 4.178411 5.009773 42 C 5.591751 4.617376 3.949228 4.225616 5.205873 43 H 6.889756 5.198632 3.892573 3.897626 5.128826 44 H 5.458281 3.994034 4.836976 5.246096 5.923231 45 H 6.466077 5.664014 4.555411 4.514260 5.898134 46 H 4.682340 4.151257 4.671647 5.140087 5.805738 16 17 18 19 20 16 C 0.000000 17 C 2.406201 0.000000 18 C 1.390092 1.387979 0.000000 19 H 2.140914 3.860577 3.384264 0.000000 20 H 3.858788 2.139813 3.381277 4.287259 0.000000 21 H 1.082918 3.387218 2.147027 2.465082 4.941650 22 H 3.388086 1.082803 2.146035 4.943348 2.462325 23 H 2.146831 2.145389 1.082936 4.277171 4.274644 24 H 7.306284 6.866330 7.653940 6.081556 5.088360 25 H 7.558502 6.548327 7.589243 6.772713 4.526759 26 C 10.051040 9.534371 10.397603 8.690514 7.583188 27 C 9.376212 8.645853 9.587536 8.242281 6.671017 28 H 9.300880 7.590178 8.804376 9.313574 5.933322 29 H 9.522906 8.180093 9.376018 8.881888 6.043415 30 H 6.967414 6.285131 7.124737 6.124939 4.621812 31 H 11.128586 10.572876 11.459483 9.764689 8.595077 32 H 9.795102 9.540140 10.279428 8.265155 7.716289 33 H 9.936548 8.962988 10.011448 8.972489 6.909450 34 H 10.381555 9.555884 10.556075 9.243061 7.489337 35 H 10.155551 9.731228 10.550941 8.729797 7.820175 36 H 10.094525 8.357373 9.661628 9.890828 6.378789 37 H 7.735952 6.514340 7.498209 7.525328 5.054880 38 H 9.588843 8.947815 9.833494 8.438328 7.075828 39 O 5.007801 5.149339 5.601860 3.641583 3.979370 40 O 4.562697 5.210860 5.408246 2.815251 4.381285 41 C 5.503439 6.161402 6.367449 3.704738 5.235710 42 C 5.596403 6.373448 6.535459 3.632276 5.455178 43 H 5.113297 6.107262 6.099564 3.291252 5.542758 44 H 6.553546 7.109623 7.380112 4.778243 6.032377 45 H 5.809147 6.944648 6.905461 3.703662 6.285804 46 H 6.520408 7.061089 7.365163 4.636672 5.879786 21 22 23 24 25 21 H 0.000000 22 H 4.282104 0.000000 23 H 2.472193 2.472282 0.000000 24 H 8.155671 7.442176 8.704069 0.000000 25 H 8.533338 6.886809 8.581568 1.759635 0.000000 26 C 10.892771 10.029931 11.456694 2.941385 3.413626 27 C 10.272482 9.058627 10.613540 2.189899 2.212865 28 H 10.303902 7.398278 9.497441 7.281704 5.997585 29 H 10.547426 8.301317 10.310992 4.178101 2.851678 30 H 7.840729 6.735501 8.089138 4.597969 4.372623 31 H 11.970608 11.035570 12.513491 3.945076 4.284687 32 H 10.563341 10.137350 11.352281 2.834653 3.839004 33 H 10.884346 9.256527 11.005588 3.057818 2.424165 34 H 11.298283 9.915388 11.582617 4.076645 3.776684 35 H 10.967317 10.257841 11.612557 4.094700 4.488114 36 H 11.153287 8.205425 10.449723 6.312191 4.792891 37 H 8.644531 6.613417 8.264775 6.615571 5.840965 38 H 10.447639 9.378896 10.844149 2.428001 2.726707 39 O 5.751631 5.967993 6.654772 2.539482 3.569598 40 O 5.160470 6.155211 6.452060 4.168150 5.079122 41 C 6.042392 7.081211 7.399121 3.205059 4.635233 42 C 6.094280 7.325893 7.576483 3.803542 5.136295 43 H 5.503373 7.078963 7.067396 4.163798 5.519344 44 H 7.086911 7.982122 8.408362 2.932641 4.581243 45 H 6.124542 7.953541 7.893190 4.821672 6.215905 46 H 7.079770 7.947541 8.425433 3.467133 4.838589 26 27 28 29 30 26 C 0.000000 27 C 1.532508 0.000000 28 H 7.676017 7.287181 0.000000 29 H 3.819569 3.268008 4.275889 0.000000 30 H 5.439533 5.458728 4.290745 4.282019 0.000000 31 H 1.089763 2.188138 8.290243 4.295488 6.367633 32 H 1.093486 2.161490 8.391901 4.743688 5.645898 33 H 2.152302 1.093184 6.857366 2.635513 5.714640 34 H 2.171391 2.799201 6.000256 2.537056 4.521138 35 H 2.216835 3.428391 6.969537 4.059507 4.389525 36 H 6.247890 5.700747 2.472812 2.461530 4.946439 37 H 7.369349 7.201154 2.471736 4.946314 2.488220 38 H 2.188148 1.089910 8.239983 4.215104 6.378904 39 O 5.328510 4.727286 8.066256 6.106852 4.881155 40 O 6.278078 6.155507 7.831057 6.859541 3.934045 41 C 5.562537 5.287716 9.112987 7.048433 5.485514 42 C 5.705186 5.742378 8.724511 7.090370 4.706491 43 H 6.594426 6.255139 9.948030 8.038780 6.370652 44 H 4.978449 4.790305 9.531444 7.000792 5.956452 45 H 6.560386 6.710832 9.650844 8.140654 5.532204 46 H 4.875901 5.137542 8.373872 6.511297 4.277703 31 32 33 34 35 31 H 0.000000 32 H 1.762303 0.000000 33 H 2.465232 3.053373 0.000000 34 H 2.468464 3.062415 2.654346 0.000000 35 H 2.673847 2.475548 3.804116 1.770664 0.000000 36 H 6.670031 7.155144 5.002259 4.627517 6.070468 37 H 8.177915 7.802890 7.136962 5.965728 6.314044 38 H 2.597918 2.481074 1.759019 3.823795 4.310333 39 O 6.365378 4.949092 5.537248 6.275949 5.963938 40 O 7.347474 5.843095 6.938834 6.727754 6.010224 41 C 6.554755 4.922533 6.244605 6.738506 6.064196 42 C 6.719908 5.062299 6.671418 6.551360 5.622412 43 H 7.561280 5.923474 7.204414 7.823525 7.148649 44 H 5.888373 4.225668 5.820505 6.440445 5.720527 45 H 7.527864 5.818729 7.674197 7.459875 6.373163 46 H 5.863341 4.219277 6.070138 5.676777 4.608775 36 37 38 39 40 36 H 0.000000 37 H 4.283449 0.000000 38 H 6.590882 8.163602 0.000000 39 O 7.758664 6.852805 4.812925 0.000000 40 O 8.185287 5.968246 6.554269 2.486117 0.000000 41 C 8.850088 7.682976 5.301083 1.428749 2.375218 42 C 8.760777 6.992829 6.001561 2.385927 1.429437 43 H 9.766714 8.465474 6.164431 2.062999 2.859696 44 H 9.014814 8.250523 4.666454 2.062987 3.294439 45 H 9.794280 7.782395 6.918897 3.296309 2.059063 46 H 8.293787 6.705442 5.500068 2.862955 2.058619 41 42 43 44 45 41 C 0.000000 42 C 1.533800 0.000000 43 H 1.094051 2.180522 0.000000 44 H 1.090816 2.185387 1.775235 0.000000 45 H 2.181317 1.090505 2.391330 2.733094 0.000000 46 H 2.177107 1.089954 3.055968 2.401405 1.788057 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): 0.3096020 0.1459100 0.1130564 Leave Link 202 at Tue Mar 13 17:24:33 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 2252.2260910149 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033625475 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.2227284673 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3756 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.87D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.20% GePol: Cavity surface area = 416.806 Ang**2 GePol: Cavity volume = 529.451 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090673374 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.2136611300 Hartrees. Leave Link 301 at Tue Mar 13 17:24:33 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= 50841 LenP2D= 107855. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.40D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 17:24:37 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 17:24:37 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000036 0.000049 -0.000136 Rot= 1.000000 0.000049 0.000019 -0.000043 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76656549117 Leave Link 401 at Tue Mar 13 17:24:46 2018, MaxMem= 3087007744 cpu: 113.5 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3265. Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-14 for 3750 3380. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 5.45D-10 for 3491 3102. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1924. Iteration 2 A*A^-1 deviation from orthogonality is 1.18D-14 for 2015 22. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 2556. Iteration 2 A^-1*A deviation from orthogonality is 7.95D-16 for 1904 59. E= -1556.37827207281 DIIS: error= 3.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37827207281 IErMin= 1 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.21D-04 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= 0.734 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=8.02D-04 OVMax= 2.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 E= -1556.37844624639 Delta-E= -0.000174173587 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37844624639 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.116D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=1.54D-04 DE=-1.74D-04 OVMax= 7.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 1.16D+00 E= -1556.37845705169 Delta-E= -0.000010805298 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37845705169 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 3.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.268D-01 0.991D+00 Coeff: -0.177D-01 0.268D-01 0.991D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=6.36D-05 DE=-1.08D-05 OVMax= 1.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.18D+00 1.12D+00 E= -1556.37845748471 Delta-E= -0.000000433019 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37845748471 IErMin= 4 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-02-0.113D+00 0.540D+00 0.569D+00 Coeff: 0.332D-02-0.113D+00 0.540D+00 0.569D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=4.58D-05 DE=-4.33D-07 OVMax= 7.19D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.19D+00 1.22D+00 6.49D-01 E= -1556.37845767016 Delta-E= -0.000000185450 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37845767016 IErMin= 5 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-09 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.474D-01 0.114D+00 0.210D+00 0.720D+00 Coeff: 0.297D-02-0.474D-01 0.114D+00 0.210D+00 0.720D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.19D-05 DE=-1.85D-07 OVMax= 1.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.19D+00 1.24D+00 6.95D-01 7.33D-01 E= -1556.37845767797 Delta-E= -0.000000007806 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37845767797 IErMin= 6 ErrMin= 6.71D-07 ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 8.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.958D-03-0.923D-02-0.467D-02 0.333D-01 0.308D+00 0.672D+00 Coeff: 0.958D-03-0.923D-02-0.467D-02 0.333D-01 0.308D+00 0.672D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.07D-08 MaxDP=8.30D-06 DE=-7.81D-09 OVMax= 6.59D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 1.19D+00 1.24D+00 7.02D-01 8.49D-01 CP: 7.75D-01 E= -1556.37845767907 Delta-E= -0.000000001102 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37845767907 IErMin= 7 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-08 0.291D-02-0.190D-01-0.151D-01 0.364D-01 0.292D+00 Coeff-Com: 0.703D+00 Coeff: 0.694D-08 0.291D-02-0.190D-01-0.151D-01 0.364D-01 0.292D+00 Coeff: 0.703D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=2.16D-06 DE=-1.10D-09 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.19D+00 1.24D+00 7.04D-01 8.48D-01 CP: 8.59D-01 8.31D-01 E= -1556.37845767914 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 8.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37845767914 IErMin= 8 ErrMin= 8.30D-08 ErrMax= 8.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-04 0.253D-02-0.989D-02-0.114D-01-0.101D-01 0.924D-01 Coeff-Com: 0.376D+00 0.561D+00 Coeff: -0.940D-04 0.253D-02-0.989D-02-0.114D-01-0.101D-01 0.924D-01 Coeff: 0.376D+00 0.561D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=4.06D-07 DE=-6.96D-11 OVMax= 6.83D-07 Error on total polarization charges = 0.01623 SCF Done: E(RM062X) = -1556.37845768 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0036 KE= 1.550736049117D+03 PE=-8.163210936379D+03 EE= 2.803882768454D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 17:42:52 2018, MaxMem= 3087007744 cpu: 12961.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 17:42:53 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 0.51429742D+02 Leave Link 801 at Tue Mar 13 17:42:53 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 17:42:53 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 Tue Mar 13 17:42:54 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 17:42:54 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 17:42:54 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= 50841 LenP2D= 107855. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 279 Leave Link 701 at Tue Mar 13 17:43:19 2018, MaxMem= 3087007744 cpu: 304.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 17:43:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 17:48:34 2018, MaxMem= 3087007744 cpu: 3765.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.41717812D+00 6.20675347D-01-9.87996622D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000041404 -0.000092613 -0.000027262 2 6 -0.000017918 -0.000023861 0.000017937 3 6 -0.000075066 -0.000036944 -0.000065892 4 6 0.000091134 -0.000052435 0.000080353 5 6 -0.000097612 -0.000021470 -0.000041531 6 6 0.000070162 -0.000033319 0.000108061 7 6 0.000011187 -0.000050541 0.000024533 8 8 0.000067463 -0.000062430 0.000011624 9 14 -0.000050058 0.000130367 0.000182308 10 1 -0.000006504 0.000002566 0.000009078 11 6 0.000036857 -0.000013580 -0.000059041 12 6 -0.000014694 -0.000013526 -0.000029208 13 6 -0.000043069 0.000002283 0.000011876 14 6 0.000040504 -0.000030958 -0.000128933 15 6 -0.000012763 0.000039985 0.000042461 16 6 0.000011274 -0.000091321 -0.000192884 17 6 -0.000040709 -0.000019350 -0.000019118 18 6 0.000044158 -0.000053427 -0.000160409 19 1 0.000006811 0.000004549 -0.000019760 20 1 -0.000031472 -0.000009840 0.000020293 21 1 0.000036346 0.000007089 -0.000035438 22 1 -0.000007516 -0.000006336 0.000005103 23 1 0.000009385 -0.000004710 -0.000017913 24 1 0.000009724 0.000001248 -0.000002803 25 1 0.000000484 -0.000019177 0.000014199 26 6 0.000044918 0.000049410 -0.000109235 27 6 -0.000022260 0.000065811 -0.000067662 28 1 0.000002780 -0.000002933 0.000001404 29 1 -0.000023765 0.000007760 0.000001604 30 1 0.000015538 -0.000003327 0.000006643 31 1 -0.000014082 0.000014134 -0.000008790 32 1 0.000013168 0.000012900 -0.000018267 33 1 -0.000012242 -0.000005198 0.000001734 34 1 -0.000000155 -0.000000679 -0.000000214 35 1 0.000004492 0.000000775 -0.000017294 36 1 -0.000015384 -0.000001259 -0.000004253 37 1 0.000028888 -0.000011564 0.000000169 38 1 -0.000004380 0.000012983 -0.000002304 39 8 0.000025703 0.000080961 0.000144595 40 8 -0.000063616 0.000085056 0.000101980 41 6 0.000003645 0.000057623 0.000107901 42 6 -0.000053171 0.000059756 0.000101913 43 1 0.000006709 0.000005380 0.000007573 44 1 -0.000002023 0.000007964 0.000012852 45 1 -0.000003704 0.000007971 0.000003118 46 1 -0.000010570 0.000004228 0.000008896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192884 RMS 0.000051272 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 17:48:34 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 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 2.333095 -0.202484 0.611786 2 6 2.111941 1.591851 0.658164 3 6 2.891622 2.445951 -0.120159 4 6 1.121089 2.118103 1.480509 5 6 2.682825 3.815594 -0.072622 6 6 0.912224 3.490554 1.526460 7 6 1.692285 4.337585 0.751743 8 8 1.365628 -0.910135 1.494801 9 14 -1.473709 -0.866232 -0.117449 10 1 -0.553326 0.283840 -0.117280 11 6 4.089228 -0.582986 0.921667 12 6 2.342624 -0.745879 -1.134087 13 6 -3.123682 -0.227490 -0.687285 14 6 -4.307484 -0.921260 -0.417983 15 6 -3.208243 0.983267 -1.377310 16 6 -5.534937 -0.423235 -0.829637 17 6 -4.433806 1.485324 -1.796442 18 6 -5.597727 0.781155 -1.520909 19 1 -4.266595 -1.854142 0.133339 20 1 -2.305575 1.549807 -1.583670 21 1 -6.444078 -0.968696 -0.609078 22 1 -4.482258 2.426471 -2.329693 23 1 -6.555768 1.172193 -1.840280 24 1 1.667070 -1.603481 -1.175903 25 1 1.947410 0.015434 -1.805853 26 6 4.417293 -1.644749 -0.133636 27 6 3.792888 -1.150458 -1.442977 28 1 1.528890 5.407216 0.787321 29 1 3.662367 2.044928 -0.770408 30 1 0.518562 1.440354 2.073299 31 1 5.491284 -1.803687 -0.227785 32 1 3.964976 -2.598210 0.152780 33 1 4.353299 -0.281576 -1.797988 34 1 4.696863 0.311475 0.766346 35 1 4.220230 -0.915600 1.950559 36 1 3.289515 4.476317 -0.678429 37 1 0.139542 3.897789 2.166023 38 1 3.834874 -1.906928 -2.226491 39 8 -0.818672 -2.096944 -1.012960 40 8 -1.699294 -1.710503 1.279624 41 6 -0.886502 -3.315907 -0.270766 42 6 -0.973087 -2.939962 1.213725 43 1 -1.771547 -3.876281 -0.586400 44 1 0.000250 -3.914711 -0.482859 45 1 -1.511090 -3.697944 1.784005 46 1 0.019620 -2.785634 1.636470 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 15.78375 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. Point Number 60 in FORWARD 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 17:48:34 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.334219 -0.204815 0.610953 2 6 0 2.112065 1.589378 0.658558 3 6 0 2.886574 2.443702 -0.124631 4 6 0 1.126102 2.115297 1.486913 5 6 0 2.677407 3.813253 -0.076103 6 6 0 0.917042 3.487677 1.534080 7 6 0 1.691819 4.334927 0.754345 8 8 0 1.368976 -0.913501 1.495586 9 14 0 -1.475070 -0.862269 -0.111875 10 1 0 -0.555976 0.288838 -0.108958 11 6 0 4.091558 -0.583347 0.917182 12 6 0 2.341070 -0.746924 -1.135266 13 6 0 -3.124114 -0.226145 -0.687331 14 6 0 -4.307006 -0.924730 -0.426488 15 6 0 -3.209061 0.986253 -1.374384 16 6 0 -5.533911 -0.429789 -0.843441 17 6 0 -4.434090 1.485345 -1.798705 18 6 0 -5.597073 0.776391 -1.531584 19 1 0 -4.266005 -1.859138 0.122260 20 1 0 -2.307179 1.556329 -1.574425 21 1 0 -6.442358 -0.979072 -0.629519 22 1 0 -4.482848 2.427831 -2.329564 23 1 0 -6.554710 1.165013 -1.855128 24 1 0 1.668691 -1.607038 -1.175696 25 1 0 1.940938 0.013211 -1.805432 26 6 0 4.420495 -1.641524 -0.141466 27 6 0 3.791876 -1.146052 -1.448336 28 1 0 1.528134 5.404486 0.790747 29 1 0 3.653558 2.042874 -0.779414 30 1 0 0.527265 1.437384 2.083220 31 1 0 5.494753 -1.797032 -0.238246 32 1 0 3.971655 -2.597055 0.143469 33 1 0 4.348853 -0.274663 -1.802587 34 1 0 4.697165 0.312766 0.763537 35 1 0 4.224701 -0.918535 1.944967 36 1 0 3.279956 4.474137 -0.685827 37 1 0 0.148201 3.894682 2.178374 38 1 0 3.834505 -1.900591 -2.233677 39 8 0 -0.817300 -2.092822 -1.005459 40 8 0 -1.702900 -1.705913 1.285217 41 6 0 -0.886061 -3.311613 -0.263114 42 6 0 -0.976901 -2.935635 1.221165 43 1 0 -1.769745 -3.872831 -0.581052 44 1 0 0.001786 -3.909708 -0.472628 45 1 0 -1.516850 -3.693502 1.789766 46 1 0 0.014648 -2.781773 1.646677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808521 0.000000 3 C 2.803717 1.393959 0.000000 4 C 2.758582 1.391002 2.409188 0.000000 5 C 4.090806 2.409348 1.386280 2.780759 0.000000 6 C 4.061410 2.407936 2.778536 1.389013 2.407815 7 C 4.587211 2.779177 2.403491 2.404880 1.390385 8 O 1.488793 2.741751 4.024801 3.038533 5.150184 9 Si 3.932609 4.412672 5.472984 4.264753 6.253387 10 H 3.019138 3.065767 4.061384 2.951634 4.783026 11 C 1.823541 2.950595 3.420583 4.049840 4.724037 12 C 1.828445 2.954413 3.391026 4.067466 4.693630 13 C 5.610650 5.703079 6.600991 5.317332 7.095631 14 C 6.760210 6.978720 7.948902 6.513181 8.447087 15 C 6.007342 5.728088 6.390837 5.315580 6.657925 16 C 8.004583 8.049471 8.926265 7.500919 9.274586 17 C 7.380590 6.992933 7.570541 6.489057 7.678535 18 C 8.273973 8.055339 8.759664 7.490332 8.933531 19 H 6.821918 7.270464 8.350735 6.836170 8.968073 20 H 5.424028 4.951466 5.464833 4.633752 5.673162 21 H 8.897559 9.024091 9.949838 8.446064 10.317110 22 H 7.877174 7.288673 7.692227 6.791428 7.633265 23 H 9.325827 9.033919 9.683362 8.430133 9.767809 24 H 2.366700 3.711892 4.358495 4.608652 5.621936 25 H 2.457869 2.929989 3.102678 3.990270 4.239491 26 C 2.642502 4.050632 4.363746 5.255317 5.726886 27 C 2.692834 3.839706 3.931679 5.134046 5.264956 28 H 5.669777 3.861801 3.383714 3.386007 2.145759 29 H 2.953960 2.156299 1.085204 3.395514 2.140504 30 H 2.851223 2.136435 3.384320 1.083399 3.864005 31 H 3.639404 4.869765 4.979893 6.112905 6.280049 32 H 2.936418 4.609731 5.163189 5.666417 6.543343 33 H 3.144647 3.812494 3.513305 5.188338 4.741892 34 H 2.423775 2.885048 2.933935 4.065081 4.127690 35 H 2.421345 3.522458 4.168748 4.360650 5.372956 36 H 4.946580 3.390159 2.142978 3.863161 1.082403 37 H 4.903199 3.388366 3.861070 2.144905 3.389126 38 H 3.635716 4.848887 4.921334 6.107830 6.216269 39 O 4.013655 4.990864 5.922381 5.262793 6.925200 40 O 4.359617 5.079921 6.345885 4.758737 7.176452 41 C 4.559209 5.818758 6.882994 6.046713 7.968499 42 C 4.335119 5.507629 6.758319 5.477696 7.783595 43 H 5.631850 6.814749 7.860548 6.965636 8.894268 44 H 4.510058 5.997733 6.986339 6.434638 8.182927 45 H 5.328346 6.508262 7.792326 6.388980 8.799127 46 H 3.618542 4.947979 6.220216 5.024156 7.317965 6 7 8 9 10 6 C 0.000000 7 C 1.387840 0.000000 8 O 4.424488 5.310336 0.000000 9 Si 5.230047 6.147387 3.267285 0.000000 10 H 3.886119 4.708366 2.779500 1.473021 0.000000 11 C 5.199168 5.474914 2.802856 5.667813 4.838723 12 C 5.204336 5.460529 2.809644 3.952665 3.243299 13 C 5.920986 6.787858 5.042365 1.858803 2.682360 14 C 7.113637 8.065003 5.992601 2.850043 3.955224 15 C 5.633915 6.305849 5.727496 2.831552 3.021018 16 C 7.912896 8.801512 7.304442 4.146856 5.082886 17 C 6.614484 7.222531 7.091008 4.136724 4.396208 18 C 7.693052 8.427135 7.781089 4.657434 5.260631 19 H 7.579290 8.617519 5.876501 2.972858 4.293201 20 H 4.877346 5.397756 5.388798 2.946366 2.611673 21 H 8.876585 9.814199 8.095512 4.995553 6.043846 22 H 6.723825 7.160589 7.748556 4.978919 4.992665 23 H 8.526932 9.212109 8.850554 5.740344 6.308851 24 H 5.819277 6.247603 2.776071 3.401417 3.111499 25 H 4.926724 5.029090 3.476011 3.911996 3.031266 26 C 6.433533 6.630696 3.538605 5.946916 5.337848 27 C 6.215377 6.269224 3.819843 5.441267 4.770394 28 H 2.144793 1.082624 6.359174 7.007581 5.596681 29 H 3.863706 3.384426 4.374368 5.931972 4.609374 30 H 2.158050 3.393796 2.565239 3.757152 2.701521 31 H 7.212816 7.283438 4.561670 7.033362 6.401476 32 H 6.948988 7.322787 3.381792 5.722019 5.375086 33 H 6.088175 5.903055 4.490626 6.092772 5.219508 34 H 4.996311 5.020953 3.621667 6.343780 5.325159 35 H 5.524865 5.952473 2.890871 6.059799 5.341464 36 H 3.388872 2.148407 6.118582 7.170560 5.706477 37 H 1.082536 2.145794 5.007506 5.523480 4.327801 38 H 7.193122 7.238858 4.578273 5.811346 5.346434 39 O 6.371747 7.120993 3.525029 1.656929 2.558185 40 O 5.822319 6.949654 3.179402 1.647880 2.690389 41 C 7.260263 8.133281 3.732178 2.523706 3.618835 42 C 6.704018 7.758934 3.109256 2.514759 3.513350 43 H 8.116013 9.007386 4.787654 3.061118 4.360688 44 H 7.719188 8.505039 3.836708 3.405603 4.251017 45 H 7.586734 8.707660 4.017828 3.410846 4.515249 46 H 6.335060 7.365906 2.312460 2.999377 3.582809 11 12 13 14 15 11 C 0.000000 12 C 2.702501 0.000000 13 C 7.400539 5.508184 0.000000 14 C 8.512219 6.688116 1.398319 0.000000 15 C 7.811143 5.819367 1.396125 2.399134 0.000000 16 C 9.786369 7.886765 2.423420 1.387124 2.773446 17 C 9.183801 7.164215 2.424951 2.776255 1.389187 18 C 10.085382 8.092693 2.798816 2.404023 2.402365 19 H 8.491667 6.817025 2.150818 1.084400 3.384275 20 H 7.192368 5.206155 2.152099 3.387141 1.085539 21 H 10.654214 8.801039 3.403085 2.145671 3.856363 22 H 9.650336 7.620451 3.403921 3.859052 2.147802 23 H 11.139366 9.127355 3.881760 3.385293 3.384736 24 H 3.361304 1.092485 5.011621 6.061008 5.527848 25 H 3.520465 1.089511 5.192513 6.466686 5.258811 26 C 1.532538 2.472238 7.695609 8.761525 8.163052 27 C 2.449922 1.536930 7.018281 8.166092 7.318832 28 H 6.514697 6.496941 7.451989 8.694223 6.830051 29 H 3.157106 3.103584 7.147990 8.503048 6.968929 30 H 4.259951 4.291823 4.876049 5.937036 5.110643 31 H 2.185635 3.442832 8.772356 9.842298 9.208358 32 H 2.160562 2.777941 7.527376 8.465091 8.167414 33 H 2.749296 2.167842 7.555884 8.788637 7.674329 34 H 1.092422 3.206179 7.972945 9.166388 8.217828 35 H 1.089230 3.614603 7.836675 8.855161 8.361048 36 H 5.367167 5.323813 7.943851 9.315419 7.399107 37 H 6.098640 6.110106 5.991788 7.061226 5.687904 38 H 3.424780 2.183529 7.322385 8.396573 7.660553 39 O 5.483790 3.435635 2.984473 3.725278 3.916290 40 O 5.913658 4.809584 2.846139 3.212717 4.073052 41 C 5.797691 4.213389 3.835225 4.174538 5.010279 42 C 5.595976 4.620839 3.948951 4.224701 5.205825 43 H 6.886238 5.193962 3.891520 3.892670 5.129493 44 H 5.451833 3.989303 4.835906 5.241938 5.923946 45 H 6.472149 5.667600 4.554325 4.512522 5.897078 46 H 4.688969 4.158372 4.672329 5.140362 5.806645 16 17 18 19 20 16 C 0.000000 17 C 2.406216 0.000000 18 C 1.390108 1.387983 0.000000 19 H 2.140841 3.860560 3.384222 0.000000 20 H 3.858860 2.139882 3.381352 4.287324 0.000000 21 H 1.082936 3.387254 2.147064 2.464995 4.941742 22 H 3.388109 1.082805 2.146048 4.943335 2.462374 23 H 2.146843 2.145419 1.082948 4.277116 4.274745 24 H 7.305737 6.869856 7.654981 6.080203 5.096413 25 H 7.549506 6.542798 7.581494 6.763714 4.525602 26 C 10.052427 9.535588 10.398578 8.693227 7.585594 27 C 9.372793 8.643699 9.584106 8.240432 6.672123 28 H 9.304935 7.590326 8.808012 9.315533 5.925537 29 H 9.514607 8.170670 9.367173 8.874581 6.033171 30 H 6.984951 6.299737 7.142215 6.139044 4.628886 31 H 11.129557 10.573125 11.459662 9.767611 8.596542 32 H 9.799328 9.544349 10.283313 8.270672 7.721756 33 H 9.930410 8.957552 10.004979 8.968354 6.907051 34 H 10.383097 9.556143 10.557172 9.244827 7.488214 35 H 10.160935 9.734906 10.555872 8.734935 7.821543 36 H 10.087497 8.347329 9.653511 9.884579 6.365477 37 H 7.753632 6.528358 7.516362 7.537855 5.057696 38 H 9.584531 8.945582 9.829234 8.436256 7.078501 39 O 5.003833 5.149145 5.599591 3.635921 3.982431 40 O 4.564682 5.210960 5.409324 2.818768 4.380060 41 C 5.499473 6.160954 6.365095 3.698948 5.237935 42 C 5.595373 6.373134 6.534735 3.631066 5.455520 43 H 5.108066 6.106674 6.096492 3.283431 5.545394 44 H 6.549144 7.109295 7.377543 4.772083 6.035133 45 H 5.807098 6.943190 6.903589 3.701800 6.285152 46 H 6.520662 7.061886 7.365684 4.636712 5.880944 21 22 23 24 25 21 H 0.000000 22 H 4.282151 0.000000 23 H 2.472214 2.472329 0.000000 24 H 8.153636 7.446679 8.704610 0.000000 25 H 8.523324 6.882596 8.573514 1.759515 0.000000 26 C 10.893972 10.030800 11.457243 2.939940 3.413962 27 C 10.268296 9.056504 10.609352 2.189693 2.213003 28 H 10.309982 7.397887 9.502955 7.283415 5.998034 29 H 10.539552 8.291699 10.302259 4.173559 2.846984 30 H 7.859635 6.749436 8.107968 4.603466 4.375883 31 H 11.971498 11.035198 12.513096 3.943812 4.285167 32 H 10.567264 10.141203 11.355700 2.832662 3.838687 33 H 10.877615 9.250953 10.998323 3.058019 2.425064 34 H 11.300373 9.915313 11.583973 4.076510 3.779700 35 H 10.973504 10.261150 11.617986 4.092159 4.488788 36 H 11.147379 8.194533 10.442137 6.310059 4.790235 37 H 8.664480 6.627200 8.285484 6.620469 5.843837 38 H 10.442051 9.376715 10.838681 2.428218 2.726101 39 O 5.746568 5.968735 6.652315 2.538724 3.561349 40 O 5.163039 6.154884 6.453220 4.175345 5.077899 41 C 6.037171 7.081547 7.396504 3.203926 4.628727 42 C 6.092978 7.325715 7.575674 3.809104 5.135150 43 H 5.496317 7.079305 7.063925 4.160560 5.510861 44 H 7.080977 7.982766 8.405459 2.928338 4.574491 45 H 6.122230 7.952154 7.891164 4.826487 6.214618 46 H 7.079812 7.948455 8.425926 3.475867 4.841444 26 27 28 29 30 26 C 0.000000 27 C 1.532502 0.000000 28 H 7.673398 7.283376 0.000000 29 H 3.817062 3.261263 4.275894 0.000000 30 H 5.439315 5.459278 4.290702 4.281939 0.000000 31 H 1.089760 2.188123 8.285817 4.292754 6.366050 32 H 1.093474 2.161382 8.391331 4.741502 5.648289 33 H 2.152386 1.093177 6.850882 2.627033 5.712717 34 H 2.171366 2.800014 5.997426 2.542260 4.516016 35 H 2.216812 3.428353 6.970244 4.064283 4.386400 36 H 6.244876 5.694735 2.472792 2.461580 4.946392 37 H 7.367750 7.199888 2.471686 4.946234 2.488183 38 H 2.188115 1.089912 8.235936 4.206963 6.380871 39 O 5.327725 4.726206 8.058353 6.094559 4.879564 40 O 6.287730 6.162656 7.825718 6.856220 3.935830 41 C 5.564489 5.289376 9.105457 7.038838 5.482312 42 C 5.715189 5.750659 8.718835 7.087244 4.704142 43 H 6.594774 6.254529 9.941150 8.027897 6.369693 44 H 4.977883 4.791094 9.522609 6.990193 5.949780 45 H 6.572089 6.719924 9.645899 8.138785 5.530870 46 H 4.889695 5.149965 8.368877 6.511897 4.272544 31 32 33 34 35 31 H 0.000000 32 H 1.762263 0.000000 33 H 2.465331 3.053345 0.000000 34 H 2.467988 3.062338 2.655446 0.000000 35 H 2.674174 2.475250 3.804491 1.770622 0.000000 36 H 6.665824 7.153177 4.994077 4.628839 6.074087 37 H 8.174428 7.803992 7.132809 5.960282 6.311845 38 H 2.597863 2.480866 1.758986 3.824451 4.310192 39 O 6.365385 4.950594 5.534460 6.271007 5.958670 40 O 7.357680 5.856476 6.943107 6.731126 6.015953 41 C 6.558152 4.926795 6.244787 6.735173 6.059896 42 C 6.731167 5.075853 6.677388 6.554126 5.625767 43 H 7.563028 5.925893 7.202513 7.819723 7.144370 44 H 5.889908 4.226404 5.820595 6.434592 5.711821 45 H 7.541354 5.834054 7.681142 7.464404 6.378867 46 H 5.878282 4.236940 6.080161 5.681731 4.613586 36 37 38 39 40 36 H 0.000000 37 H 4.283375 0.000000 38 H 6.583352 8.163346 0.000000 39 O 7.746911 6.849758 4.815056 0.000000 40 O 8.179663 5.965816 6.563793 2.486199 0.000000 41 C 8.840378 7.678622 5.306397 1.428725 2.375464 42 C 8.755694 6.988228 6.013059 2.386139 1.429473 43 H 9.756143 8.463285 6.166727 2.062936 2.860588 44 H 9.004483 8.243649 4.672000 2.062980 3.294342 45 H 9.790212 7.778429 6.931063 3.296185 2.059053 46 H 8.291625 6.698924 5.515880 2.863672 2.058665 41 42 43 44 45 41 C 0.000000 42 C 1.533850 0.000000 43 H 1.094051 2.180579 0.000000 44 H 1.090819 2.185311 1.775229 0.000000 45 H 2.181296 1.090512 2.391003 2.733392 0.000000 46 H 2.176995 1.089911 3.055691 2.400804 1.788075 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): 0.3097924 0.1458179 0.1131084 Leave Link 202 at Tue Mar 13 17:48:35 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 2252.3088573648 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033618311 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.3054955336 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3752 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 416.749 Ang**2 GePol: Cavity volume = 529.422 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090653629 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.2964301707 Hartrees. Leave Link 301 at Tue Mar 13 17:48:35 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50844 LenP2D= 107864. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.40D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 17:48:38 2018, MaxMem= 3087007744 cpu: 40.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 17:48:39 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000036 0.000050 -0.000137 Rot= 1.000000 0.000046 0.000023 -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= -1555.76659959923 Leave Link 401 at Tue Mar 13 17:48:48 2018, MaxMem= 3087007744 cpu: 113.1 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3535. Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-14 for 3058 2497. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-07 for 3487 3099. Iteration 2 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1997. Iteration 2 A*A^-1 deviation from orthogonality is 1.23D-14 for 1635 62. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 48. Iteration 2 A^-1*A deviation from orthogonality is 7.52D-16 for 2032 1537. E= -1556.37832232916 DIIS: error= 3.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37832232916 IErMin= 1 ErrMin= 3.50D-04 ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=8.12D-04 OVMax= 2.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 E= -1556.37849107004 Delta-E= -0.000168740878 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37849107004 IErMin= 2 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.116D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=1.46D-04 DE=-1.69D-04 OVMax= 7.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.67D-06 CP: 1.00D+00 1.16D+00 E= -1556.37850151286 Delta-E= -0.000010442815 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37850151286 IErMin= 3 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.317D-01 0.986D+00 Coeff: -0.182D-01 0.317D-01 0.986D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=6.24D-05 DE=-1.04D-05 OVMax= 1.95D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.18D+00 1.12D+00 E= -1556.37850193158 Delta-E= -0.000000418724 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37850193158 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-02-0.112D+00 0.538D+00 0.572D+00 Coeff: 0.334D-02-0.112D+00 0.538D+00 0.572D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=4.27D-05 DE=-4.19D-07 OVMax= 7.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.19D+00 1.21D+00 6.56D-01 E= -1556.37850211341 Delta-E= -0.000000181834 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37850211341 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.478D-01 0.116D+00 0.211D+00 0.718D+00 Coeff: 0.299D-02-0.478D-01 0.116D+00 0.211D+00 0.718D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=2.12D-05 DE=-1.82D-07 OVMax= 1.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.19D+00 1.24D+00 7.00D-01 7.29D-01 E= -1556.37850212113 Delta-E= -0.000000007711 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37850212113 IErMin= 6 ErrMin= 6.53D-07 ErrMax= 6.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 8.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-03-0.913D-02-0.496D-02 0.321D-01 0.305D+00 0.676D+00 Coeff: 0.954D-03-0.913D-02-0.496D-02 0.321D-01 0.305D+00 0.676D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=8.15D-06 DE=-7.71D-09 OVMax= 6.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.19D+00 1.24D+00 7.07D-01 8.47D-01 CP: 7.80D-01 E= -1556.37850212197 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37850212197 IErMin= 7 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-05 0.289D-02-0.190D-01-0.152D-01 0.371D-01 0.293D+00 Coeff-Com: 0.701D+00 Coeff: 0.224D-05 0.289D-02-0.190D-01-0.152D-01 0.371D-01 0.293D+00 Coeff: 0.701D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=2.18D-06 DE=-8.44D-10 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.19D+00 1.24D+00 7.10D-01 8.46D-01 CP: 8.62D-01 8.25D-01 E= -1556.37850212199 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37850212199 IErMin= 8 ErrMin= 8.26D-08 ErrMax= 8.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-04 0.253D-02-0.988D-02-0.114D-01-0.101D-01 0.919D-01 Coeff-Com: 0.377D+00 0.560D+00 Coeff: -0.943D-04 0.253D-02-0.988D-02-0.114D-01-0.101D-01 0.919D-01 Coeff: 0.377D+00 0.560D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=4.27D-07 DE=-2.41D-11 OVMax= 6.94D-07 Error on total polarization charges = 0.01622 SCF Done: E(RM062X) = -1556.37850212 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0036 KE= 1.550735992172D+03 PE=-8.163375850358D+03 EE= 2.803964925894D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 18:06:53 2018, MaxMem= 3087007744 cpu: 12941.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 18:06:53 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 0.52243616D+02 Leave Link 801 at Tue Mar 13 18:06:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 18:06:53 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 Tue Mar 13 18:06:54 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 18:06:54 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 18:06:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50844 LenP2D= 107864. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 278 Leave Link 701 at Tue Mar 13 18:07:19 2018, MaxMem= 3087007744 cpu: 303.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 18:07:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 18:12:34 2018, MaxMem= 3087007744 cpu: 3765.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.41449346D+00 6.20526007D-01-9.92598322D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000037440 -0.000088931 -0.000028953 2 6 -0.000017138 -0.000029257 0.000017554 3 6 -0.000066016 -0.000025826 -0.000059565 4 6 0.000080066 -0.000045432 0.000076530 5 6 -0.000087012 -0.000025198 -0.000035977 6 6 0.000059963 -0.000041566 0.000104132 7 6 0.000010192 -0.000039835 0.000025208 8 8 0.000066450 -0.000059110 0.000005447 9 14 -0.000048642 0.000120608 0.000178109 10 1 -0.000005621 0.000002851 0.000008576 11 6 0.000033027 -0.000013682 -0.000058437 12 6 -0.000010503 -0.000010801 -0.000022730 13 6 -0.000052574 -0.000004093 0.000011762 14 6 0.000043472 -0.000023595 -0.000127460 15 6 -0.000011693 0.000041036 0.000041375 16 6 0.000010830 -0.000091179 -0.000187825 17 6 -0.000046541 -0.000026191 -0.000016089 18 6 0.000055671 -0.000040803 -0.000159046 19 1 0.000008427 0.000006131 -0.000019902 20 1 -0.000040800 -0.000016515 0.000020815 21 1 0.000048770 0.000015272 -0.000036234 22 1 -0.000008502 -0.000007941 0.000005733 23 1 0.000016996 -0.000004487 -0.000015795 24 1 0.000001795 -0.000006229 -0.000002078 25 1 -0.000003542 -0.000009661 0.000007056 26 6 0.000041170 0.000046188 -0.000108448 27 6 -0.000021883 0.000059354 -0.000065125 28 1 0.000002900 -0.000003000 0.000001401 29 1 -0.000017209 0.000006368 -0.000004150 30 1 0.000009162 -0.000007947 0.000011547 31 1 -0.000012744 0.000012853 -0.000008926 32 1 0.000011513 0.000010345 -0.000016698 33 1 -0.000008982 -0.000000411 -0.000000021 34 1 -0.000000498 -0.000000309 -0.000000455 35 1 0.000003881 0.000001122 -0.000019317 36 1 -0.000007752 0.000004283 -0.000009914 37 1 0.000020355 -0.000009764 0.000006048 38 1 -0.000003812 0.000011377 -0.000002028 39 8 0.000024571 0.000075258 0.000141235 40 8 -0.000061724 0.000081212 0.000100155 41 6 0.000005861 0.000053873 0.000107749 42 6 -0.000050086 0.000058191 0.000101103 43 1 0.000006699 0.000004953 0.000007823 44 1 -0.000002274 0.000008212 0.000013039 45 1 -0.000003330 0.000007712 0.000003354 46 1 -0.000010333 0.000004568 0.000009420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187825 RMS 0.000049572 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 18:12:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 2.334219 -0.204815 0.610953 2 6 2.112065 1.589378 0.658558 3 6 2.886574 2.443702 -0.124631 4 6 1.126102 2.115297 1.486913 5 6 2.677407 3.813253 -0.076103 6 6 0.917042 3.487677 1.534080 7 6 1.691819 4.334927 0.754345 8 8 1.368976 -0.913501 1.495586 9 14 -1.475070 -0.862269 -0.111875 10 1 -0.555976 0.288838 -0.108958 11 6 4.091558 -0.583347 0.917182 12 6 2.341070 -0.746924 -1.135266 13 6 -3.124114 -0.226145 -0.687331 14 6 -4.307006 -0.924730 -0.426488 15 6 -3.209061 0.986253 -1.374384 16 6 -5.533911 -0.429789 -0.843441 17 6 -4.434090 1.485345 -1.798705 18 6 -5.597073 0.776391 -1.531584 19 1 -4.266005 -1.859138 0.122260 20 1 -2.307179 1.556329 -1.574425 21 1 -6.442358 -0.979072 -0.629519 22 1 -4.482848 2.427831 -2.329564 23 1 -6.554710 1.165013 -1.855128 24 1 1.668691 -1.607038 -1.175696 25 1 1.940938 0.013211 -1.805432 26 6 4.420495 -1.641524 -0.141466 27 6 3.791876 -1.146052 -1.448336 28 1 1.528134 5.404486 0.790747 29 1 3.653558 2.042874 -0.779414 30 1 0.527265 1.437384 2.083220 31 1 5.494753 -1.797032 -0.238246 32 1 3.971655 -2.597055 0.143469 33 1 4.348853 -0.274663 -1.802587 34 1 4.697165 0.312766 0.763537 35 1 4.224701 -0.918535 1.944967 36 1 3.279956 4.474137 -0.685827 37 1 0.148201 3.894682 2.178374 38 1 3.834505 -1.900591 -2.233677 39 8 -0.817300 -2.092822 -1.005459 40 8 -1.702900 -1.705913 1.285217 41 6 -0.886061 -3.311613 -0.263114 42 6 -0.976901 -2.935635 1.221165 43 1 -1.769745 -3.872831 -0.581052 44 1 0.001786 -3.909708 -0.472628 45 1 -1.516850 -3.693502 1.789766 46 1 0.014648 -2.781773 1.646677 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 16.05280 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. Point Number 61 in FORWARD 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 18:12:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.335307 -0.207110 0.610002 2 6 0 2.112176 1.586947 0.658977 3 6 0 2.881585 2.441609 -0.128894 4 6 0 1.130998 2.112420 1.493296 5 6 0 2.672002 3.811055 -0.079258 6 6 0 0.921690 3.484716 1.541788 7 6 0 1.691247 4.332294 0.757207 8 8 0 1.372296 -0.916866 1.496223 9 14 0 -1.476463 -0.858432 -0.106295 10 1 0 -0.558689 0.293733 -0.100682 11 6 0 4.093826 -0.583750 0.912519 12 6 0 2.339396 -0.747888 -1.136574 13 6 0 -3.124516 -0.224937 -0.687518 14 6 0 -4.306472 -0.928098 -0.435021 15 6 0 -3.209769 0.989027 -1.371702 16 6 0 -5.532705 -0.436053 -0.857236 17 6 0 -4.434148 1.485330 -1.801189 18 6 0 -5.596152 0.771871 -1.542307 19 1 0 -4.265432 -1.863971 0.111224 20 1 0 -2.308694 1.562410 -1.565586 21 1 0 -6.440418 -0.988897 -0.649765 22 1 0 -4.483145 2.429095 -2.329738 23 1 0 -6.553278 1.158273 -1.869916 24 1 0 1.670124 -1.610477 -1.175595 25 1 0 1.934376 0.011103 -1.805126 26 6 0 4.423536 -1.638344 -0.149483 27 6 0 3.790693 -1.141673 -1.453852 28 1 0 1.527232 5.401772 0.794519 29 1 0 3.644881 2.041092 -0.788218 30 1 0 0.535845 1.434257 2.093041 31 1 0 5.498035 -1.790462 -0.248924 32 1 0 3.978147 -2.595917 0.133971 33 1 0 4.344287 -0.267836 -1.807379 34 1 0 4.697451 0.313977 0.760549 35 1 0 4.229124 -0.921518 1.939181 36 1 0 3.270443 4.472188 -0.692803 37 1 0 0.156624 3.891397 2.190811 38 1 0 3.833877 -1.894299 -2.241002 39 8 0 -0.815898 -2.088887 -0.997801 40 8 0 -1.706573 -1.701316 1.290884 41 6 0 -0.885437 -3.307418 -0.255152 42 6 0 -0.980678 -2.931247 1.228860 43 1 0 -1.767639 -3.869666 -0.575376 44 1 0 0.003612 -3.904679 -0.461949 45 1 0 -1.522551 -3.688983 1.795815 46 1 0 0.009655 -2.777717 1.657201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808543 0.000000 3 C 2.803587 1.393979 0.000000 4 C 2.758766 1.391014 2.409236 0.000000 5 C 4.090733 2.409368 1.386279 2.780824 0.000000 6 C 4.061541 2.407932 2.778567 1.389013 2.407879 7 C 4.587230 2.779166 2.403491 2.404901 1.390412 8 O 1.488801 2.741802 4.024712 3.038882 5.150205 9 Si 3.932797 4.409518 5.466568 4.264213 6.246167 10 H 3.021776 3.063170 4.055818 2.950159 4.775917 11 C 1.823668 2.950110 3.421530 4.047837 4.724354 12 C 1.828384 2.954165 3.388552 4.069129 4.691749 13 C 5.611911 5.702536 6.595133 5.322461 7.089347 14 C 6.762035 6.980066 7.944608 6.521445 8.443058 15 C 6.008807 5.727501 6.384290 5.320948 6.650525 16 C 8.006923 8.052058 8.922539 7.511635 9.271483 17 C 7.382663 6.994076 7.565117 6.497517 7.672771 18 C 8.276405 8.057812 8.755444 7.501101 8.929699 19 H 6.823761 7.272053 8.347187 6.844214 8.964943 20 H 5.425046 4.949078 5.456745 4.635812 5.663295 21 H 8.900087 9.027439 9.946830 8.457968 10.315097 22 H 7.879272 7.289711 7.686554 6.799594 7.626966 23 H 9.328516 9.037099 9.679605 8.442138 9.764707 24 H 2.366488 3.712760 4.356905 4.612331 5.621274 25 H 2.457886 2.930307 3.100696 3.992560 4.238201 26 C 2.643095 4.049505 4.361657 5.254309 5.724400 27 C 2.692778 3.837556 3.927073 5.133107 5.260275 28 H 5.669797 3.861790 3.383715 3.386020 2.145779 29 H 2.953713 2.156341 1.085239 3.395586 2.140534 30 H 2.851588 2.136509 3.384412 1.083423 3.864093 31 H 3.639726 4.867773 4.977012 6.110551 6.276324 32 H 2.938014 4.610187 5.162191 5.667668 6.542229 33 H 3.143791 3.808602 3.506837 5.185104 4.735007 34 H 2.423618 2.883473 2.935183 4.060899 4.127624 35 H 2.421495 3.523178 4.171741 4.359126 5.375497 36 H 4.946475 3.390208 2.143001 3.863257 1.082435 37 H 4.903405 3.388391 3.861131 2.144922 3.389218 38 H 3.636007 4.846979 4.916092 6.107727 6.210809 39 O 4.007019 4.983000 5.912002 5.258037 6.915091 40 O 4.362688 5.078861 6.342775 4.757874 7.171851 41 C 4.553415 5.811723 6.874424 6.041335 7.959835 42 C 4.335858 5.504960 6.754862 5.474275 7.778938 43 H 5.626153 6.808173 7.851549 6.961814 8.885382 44 H 4.500877 5.988361 6.976319 6.426466 8.173085 45 H 5.330352 6.506849 7.790063 6.386636 8.795496 46 H 3.621229 4.946446 6.219283 5.019732 7.315415 6 7 8 9 10 6 C 0.000000 7 C 1.387867 0.000000 8 O 4.424821 5.310514 0.000000 9 Si 5.227834 6.141959 3.269084 0.000000 10 H 3.882216 4.701933 2.782869 1.473032 0.000000 11 C 5.197196 5.473939 2.803284 5.669353 4.841741 12 C 5.205617 5.460290 2.809885 3.954045 3.249145 13 C 5.924788 6.785806 5.046663 1.858821 2.682697 14 C 7.121402 8.066335 5.998186 2.849888 3.956074 15 C 5.637892 6.303145 5.731731 2.831733 3.021117 16 C 7.923822 8.805058 7.310882 4.146736 5.083876 17 C 6.622540 7.222954 7.096356 4.136881 4.396681 18 C 7.704118 8.430336 7.787411 4.657452 5.261457 19 H 7.586909 8.619340 5.882109 2.972671 4.294244 20 H 4.877131 5.391396 5.391768 2.946627 2.611130 21 H 8.889136 9.819299 8.102405 4.995321 6.044945 22 H 6.731663 7.160623 7.753684 4.979123 4.992976 23 H 8.539742 9.216745 8.857303 5.740340 6.309732 24 H 5.822827 6.249216 2.776402 3.407343 3.122349 25 H 4.928828 5.029648 3.475048 3.908445 3.033213 26 C 6.431879 6.628425 3.541037 5.951480 5.343956 27 C 6.213575 6.265842 3.821273 5.444178 4.775834 28 H 2.144807 1.082625 6.359369 7.001701 5.589680 29 H 3.863774 3.384470 4.374109 5.924561 4.603909 30 H 2.158040 3.393822 2.565857 3.760703 2.703927 31 H 7.209513 7.279566 4.564036 7.037943 6.407008 32 H 6.949674 7.322462 3.386060 5.729690 5.384052 33 H 6.083809 5.897197 4.490852 6.092915 5.221815 34 H 4.992023 5.018382 3.621166 6.343751 5.326269 35 H 5.523761 5.953186 2.890968 6.061491 5.344252 36 H 3.388973 2.148479 6.118553 7.161887 5.698452 37 H 1.082565 2.145852 5.007964 5.523092 4.325021 38 H 7.191949 7.235370 4.580568 5.816331 5.353792 39 O 6.366613 7.113185 3.518804 1.656849 2.558878 40 O 5.819420 6.945103 3.183860 1.647882 2.689668 41 C 7.254500 8.125846 3.725508 2.523688 3.619242 42 C 6.699366 7.753752 3.108972 2.514956 3.513723 43 H 8.111831 9.000657 4.782232 3.061429 4.361282 44 H 7.711095 8.496010 3.825541 3.405398 4.251277 45 H 7.582928 8.703338 4.019270 3.410596 4.515280 46 H 6.329548 7.361385 2.312028 3.000353 3.584267 11 12 13 14 15 11 C 0.000000 12 C 2.702545 0.000000 13 C 7.402252 5.507219 0.000000 14 C 8.514661 6.685223 1.398287 0.000000 15 C 7.812413 5.819398 1.396097 2.399062 0.000000 16 C 9.788971 7.883226 2.423375 1.387091 2.773367 17 C 9.185404 7.163091 2.424956 2.776211 1.389201 18 C 10.087595 8.089945 2.798799 2.404007 2.402309 19 H 8.494600 6.813691 2.150839 1.084402 3.384242 20 H 7.193002 5.208288 2.152017 3.387022 1.085493 21 H 10.657166 8.796602 3.402979 2.145586 3.856226 22 H 9.651627 7.619969 3.403916 3.859003 2.147816 23 H 11.141698 9.124193 3.881719 3.385263 3.384659 24 H 3.359869 1.092477 5.014630 6.060841 5.532561 25 H 3.521743 1.089528 5.186247 6.458132 5.254181 26 C 1.532556 2.472023 7.698071 8.763505 8.164817 27 C 2.450078 1.536879 7.017677 8.163805 7.317998 28 H 6.513663 6.496696 7.449500 8.695466 6.826713 29 H 3.159724 3.099041 7.139312 8.494990 6.959419 30 H 4.257372 4.294760 4.886990 5.951458 5.121747 31 H 2.185613 3.442656 8.774487 9.844118 9.209345 32 H 2.160633 2.777588 7.532875 8.469963 8.172209 33 H 2.749615 2.167952 7.552413 8.783788 7.670285 34 H 1.092416 3.207344 7.973111 9.167484 8.217440 35 H 1.089232 3.614068 7.839693 8.859643 8.363567 36 H 5.368196 5.320994 7.934641 9.308017 7.388265 37 H 6.096108 6.112197 5.999572 7.074019 5.696301 38 H 3.424881 2.183459 7.322522 8.394069 7.660431 39 O 5.479065 3.431241 2.983338 3.721325 3.917139 40 O 5.919185 4.813673 2.846811 3.214979 4.072704 41 C 5.794384 4.210421 3.834333 4.170971 5.010853 42 C 5.600126 4.624416 3.948754 4.223980 5.205796 43 H 6.882431 5.189236 3.890725 3.888212 5.130377 44 H 5.444959 3.984512 4.834933 5.238090 5.924680 45 H 6.478146 5.671294 4.553334 4.511024 5.896071 46 H 4.695582 4.165702 4.673053 5.140762 5.807521 16 17 18 19 20 16 C 0.000000 17 C 2.406156 0.000000 18 C 1.390118 1.387911 0.000000 19 H 2.140759 3.860519 3.384176 0.000000 20 H 3.858739 2.139861 3.381254 4.287260 0.000000 21 H 1.082877 3.387137 2.147026 2.464838 4.941563 22 H 3.388054 1.082800 2.145978 4.943289 2.462379 23 H 2.146850 2.145321 1.082924 4.277045 4.274627 24 H 7.304887 6.872956 7.655641 6.078733 5.103949 25 H 7.540275 6.536930 7.573421 6.754696 4.524110 26 C 10.053515 9.536458 10.399194 8.695806 7.587693 27 C 9.369077 8.641169 9.580310 8.238467 6.672861 28 H 9.308664 7.590407 8.811319 9.317343 5.918203 29 H 9.506267 8.161231 9.358220 8.867444 6.023163 30 H 7.002106 6.314148 7.159323 6.152899 4.636094 31 H 11.130215 10.573013 11.459467 9.770384 8.597695 32 H 9.803255 9.548200 10.286841 8.276041 7.726871 33 H 9.924013 8.951790 9.998179 8.964147 6.904376 34 H 10.384405 9.556185 10.557987 9.246532 7.487026 35 H 10.166068 9.738355 10.560510 8.739972 7.822809 36 H 10.080342 8.337300 9.645233 9.878400 6.352585 37 H 7.770835 6.542202 7.534059 7.550068 5.060879 38 H 9.579883 8.942906 9.824566 8.434020 7.080692 39 O 4.999989 5.148999 5.597433 3.630401 3.985321 40 O 4.566684 5.211075 5.410403 2.822377 4.378799 41 C 5.495848 6.160683 6.363034 3.693526 5.240050 42 C 5.594527 6.372896 6.534145 3.630123 5.455777 43 H 5.103417 6.106461 6.093958 3.276156 5.548036 44 H 6.545108 7.109113 7.375274 4.766315 6.037701 45 H 5.805306 6.941855 6.901921 3.700258 6.284438 46 H 6.521008 7.062678 7.366241 4.636954 5.881989 21 22 23 24 25 21 H 0.000000 22 H 4.282043 0.000000 23 H 2.472214 2.472221 0.000000 24 H 8.151304 7.450698 8.704734 0.000000 25 H 8.513051 6.877971 8.565073 1.759449 0.000000 26 C 10.894841 10.031278 11.457373 2.938530 3.414344 27 C 10.263798 9.053947 10.604744 2.189524 2.213187 28 H 10.315525 7.397461 9.507952 7.285150 5.998603 29 H 10.531537 8.282007 10.293294 4.169374 2.842672 30 H 7.878001 6.763204 8.126307 4.608793 4.379150 31 H 11.972044 11.034419 12.512266 3.942590 4.285681 32 H 10.570868 10.144657 11.358715 2.830728 3.838443 33 H 10.870596 9.244990 10.990660 3.058264 2.426001 34 H 11.302150 9.914986 11.584951 4.076381 3.782724 35 H 10.979358 10.264205 11.623035 4.089617 4.489486 36 H 11.141191 8.183637 10.434229 6.308163 4.787861 37 H 8.683726 6.640870 8.305556 6.625254 5.846759 38 H 10.436136 9.374031 10.832769 2.428472 2.725555 39 O 5.741632 5.969499 6.649975 2.537871 3.553271 40 O 5.165554 6.154555 6.454336 4.182566 5.076827 41 C 6.032336 7.082019 7.394206 3.202767 4.622375 42 C 6.091856 7.325582 7.574988 3.814786 5.134202 43 H 5.489920 7.079981 7.061044 4.157212 5.502506 44 H 7.075492 7.983503 8.402896 2.924024 4.567858 45 H 6.120192 7.950860 7.889340 4.831422 6.213514 46 H 7.079930 7.949328 8.426426 3.484873 4.844561 26 27 28 29 30 26 C 0.000000 27 C 1.532498 0.000000 28 H 7.670916 7.279774 0.000000 29 H 3.814779 3.254892 4.275940 0.000000 30 H 5.439111 5.459845 4.290709 4.282056 0.000000 31 H 1.089760 2.188103 8.281563 4.290201 6.364506 32 H 1.093464 2.161283 8.390848 4.739552 5.650637 33 H 2.152485 1.093178 6.844716 2.618971 5.710922 34 H 2.171346 2.800839 5.994757 2.547452 4.511045 35 H 2.216789 3.428318 6.970974 4.069042 4.383339 36 H 6.242069 5.689050 2.472860 2.461612 4.946512 37 H 7.366244 7.198738 2.471727 4.946330 2.488153 38 H 2.188072 1.089915 8.232111 4.199238 6.382807 39 O 5.326753 4.725026 8.050630 6.082697 4.877813 40 O 6.297369 6.169823 7.820342 6.853200 3.937476 41 C 5.566162 5.290891 9.097955 7.029545 5.478826 42 C 5.725116 5.758950 8.713064 7.084389 4.701519 43 H 6.594758 6.253697 9.934403 8.017340 6.368523 44 H 4.976910 4.791666 9.513683 6.979792 5.942683 45 H 6.583711 6.729019 9.640830 8.137158 5.529279 46 H 4.903532 5.162513 8.363689 6.512746 4.267031 31 32 33 34 35 31 H 0.000000 32 H 1.762222 0.000000 33 H 2.465422 3.053335 0.000000 34 H 2.467515 3.062267 2.656593 0.000000 35 H 2.674510 2.474951 3.804902 1.770580 0.000000 36 H 6.661830 7.151399 4.986307 4.630260 6.077703 37 H 8.171077 7.805118 7.128904 5.955057 6.309733 38 H 2.597802 2.480640 1.758956 3.825120 4.310041 39 O 6.365188 4.951853 5.531649 6.265985 5.953222 40 O 7.367858 5.869821 6.947446 6.734552 6.021700 41 C 6.561243 4.930730 6.244876 6.731626 6.055274 42 C 6.742326 5.089320 6.683394 6.556824 5.628997 43 H 7.564369 5.927872 7.200462 7.815686 7.139729 44 H 5.891008 4.226689 5.820504 6.428350 5.702598 45 H 7.554731 5.849290 7.688110 7.468861 6.384448 46 H 5.893242 4.254669 6.090308 5.686650 4.618322 36 37 38 39 40 36 H 0.000000 37 H 4.283505 0.000000 38 H 6.576210 8.163176 0.000000 39 O 7.735561 6.846667 4.817034 0.000000 40 O 8.174220 5.963205 6.573283 2.486282 0.000000 41 C 8.830920 7.674084 5.311538 1.428699 2.375722 42 C 8.750753 6.983357 6.024545 2.386366 1.429510 43 H 9.745901 8.461009 6.168742 2.062869 2.861537 44 H 8.994298 8.236465 4.677349 2.062968 3.294232 45 H 9.786252 7.774176 6.943206 3.296052 2.059038 46 H 8.289534 6.692041 5.531825 2.864448 2.058705 41 42 43 44 45 41 C 0.000000 42 C 1.533905 0.000000 43 H 1.094051 2.180643 0.000000 44 H 1.090823 2.185230 1.775225 0.000000 45 H 2.181278 1.090518 2.390661 2.733715 0.000000 46 H 2.176894 1.089866 3.055410 2.400183 1.788093 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): 0.3099643 0.1457308 0.1131638 Leave Link 202 at Tue Mar 13 18:12:35 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 2252.3932241191 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033611661 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.3898629530 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3748 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.81D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 416.684 Ang**2 GePol: Cavity volume = 529.388 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090630448 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.3807999083 Hartrees. Leave Link 301 at Tue Mar 13 18:12:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50841 LenP2D= 107873. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.40D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 18:12:39 2018, MaxMem= 3087007744 cpu: 40.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 18:12:39 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000035 0.000052 -0.000133 Rot= 1.000000 0.000042 0.000025 -0.000043 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76663080464 Leave Link 401 at Tue Mar 13 18:12:48 2018, MaxMem= 3087007744 cpu: 113.3 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2598. Iteration 1 A*A^-1 deviation from orthogonality is 8.50D-15 for 2101 660. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3600. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-10 for 3725 2458. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 265. Iteration 2 A*A^-1 deviation from orthogonality is 1.23D-14 for 1626 73. Iteration 2 A^-1*A deviation from unit magnitude is 2.22D-15 for 210. Iteration 2 A^-1*A deviation from orthogonality is 9.74D-16 for 1874 43. E= -1556.37837095663 DIIS: error= 3.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37837095663 IErMin= 1 ErrMin= 3.45D-04 ErrMax= 3.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=7.83D-04 OVMax= 2.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -1556.37853417612 Delta-E= -0.000163219485 Rises=F Damp=F DIIS: error= 9.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37853417612 IErMin= 2 ErrMin= 9.97D-05 ErrMax= 9.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 1.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=1.44D-04 DE=-1.63D-04 OVMax= 7.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.63D-06 CP: 1.00D+00 1.16D+00 E= -1556.37854422475 Delta-E= -0.000010048634 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37854422475 IErMin= 3 ErrMin= 2.06D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 3.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.387D-01 0.980D+00 Coeff: -0.188D-01 0.387D-01 0.980D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=6.09D-05 DE=-1.00D-05 OVMax= 1.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.18D+00 1.11D+00 E= -1556.37854462593 Delta-E= -0.000000401177 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37854462593 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-02-0.112D+00 0.537D+00 0.572D+00 Coeff: 0.329D-02-0.112D+00 0.537D+00 0.572D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=4.37D-05 DE=-4.01D-07 OVMax= 7.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.19D+00 1.21D+00 6.57D-01 E= -1556.37854480744 Delta-E= -0.000000181514 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37854480744 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-09 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.483D-01 0.118D+00 0.212D+00 0.715D+00 Coeff: 0.299D-02-0.483D-01 0.118D+00 0.212D+00 0.715D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=2.14D-05 DE=-1.82D-07 OVMax= 1.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.19D+00 1.23D+00 7.00D-01 7.22D-01 E= -1556.37854481498 Delta-E= -0.000000007539 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37854481498 IErMin= 6 ErrMin= 6.32D-07 ErrMax= 6.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 8.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-03-0.927D-02-0.470D-02 0.315D-01 0.306D+00 0.676D+00 Coeff: 0.962D-03-0.927D-02-0.470D-02 0.315D-01 0.306D+00 0.676D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=8.16D-06 DE=-7.54D-09 OVMax= 6.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.73D-08 CP: 1.00D+00 1.19D+00 1.23D+00 7.08D-01 8.42D-01 CP: 7.84D-01 E= -1556.37854481600 Delta-E= -0.000000001018 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37854481600 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-05 0.283D-02-0.190D-01-0.153D-01 0.385D-01 0.293D+00 Coeff-Com: 0.700D+00 Coeff: 0.902D-05 0.283D-02-0.190D-01-0.153D-01 0.385D-01 0.293D+00 Coeff: 0.700D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.09D-06 DE=-1.02D-09 OVMax= 2.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.19D+00 1.23D+00 7.10D-01 8.40D-01 CP: 8.63D-01 8.21D-01 E= -1556.37854481599 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37854481600 IErMin= 8 ErrMin= 8.49D-08 ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-04 0.253D-02-0.987D-02-0.115D-01-0.103D-01 0.893D-01 Coeff-Com: 0.375D+00 0.565D+00 Coeff: -0.940D-04 0.253D-02-0.987D-02-0.115D-01-0.103D-01 0.893D-01 Coeff: 0.375D+00 0.565D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.01D-09 MaxDP=4.14D-07 DE= 1.18D-11 OVMax= 6.83D-07 Error on total polarization charges = 0.01622 SCF Done: E(RM062X) = -1556.37854482 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0036 KE= 1.550735867226D+03 PE=-8.163544070977D+03 EE= 2.804048859027D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 18:31:01 2018, MaxMem= 3087007744 cpu: 13036.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 18:31:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.52952702D+02 Leave Link 801 at Tue Mar 13 18:31:01 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 18:31:01 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 18:31:01 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 18:31:02 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 18:31:02 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= 50841 LenP2D= 107873. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 277 Leave Link 701 at Tue Mar 13 18:31:27 2018, MaxMem= 3087007744 cpu: 304.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 18:31:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 18:36:42 2018, MaxMem= 3087007744 cpu: 3776.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.41185914D+00 6.20535152D-01-9.96990482D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000033566 -0.000083735 -0.000032367 2 6 -0.000021397 -0.000013486 0.000019486 3 6 -0.000063857 -0.000037638 -0.000052595 4 6 0.000086904 -0.000056430 0.000063674 5 6 -0.000093685 -0.000007652 -0.000022758 6 6 0.000059152 -0.000026293 0.000095911 7 6 0.000014097 -0.000053122 0.000024586 8 8 0.000067308 -0.000057744 0.000000156 9 14 -0.000046997 0.000114308 0.000170160 10 1 -0.000005589 0.000001895 0.000007466 11 6 0.000031099 -0.000013541 -0.000059129 12 6 -0.000016166 -0.000010072 -0.000026903 13 6 -0.000021804 0.000008553 0.000008792 14 6 0.000030807 -0.000035413 -0.000115577 15 6 -0.000007727 0.000029574 0.000039095 16 6 0.000019317 -0.000071728 -0.000182183 17 6 -0.000018462 -0.000005478 -0.000023329 18 6 0.000034215 -0.000057691 -0.000146214 19 1 0.000004839 0.000001448 -0.000016917 20 1 -0.000014206 -0.000000103 0.000017771 21 1 0.000014291 -0.000004863 -0.000031436 22 1 -0.000004563 -0.000003790 0.000004018 23 1 -0.000001368 -0.000003383 -0.000019539 24 1 0.000004934 0.000000242 -0.000003629 25 1 0.000001557 -0.000014198 0.000011648 26 6 0.000037357 0.000044834 -0.000107499 27 6 -0.000026327 0.000056378 -0.000064950 28 1 0.000003118 -0.000003226 0.000001331 29 1 -0.000033631 0.000011261 0.000013999 30 1 0.000018691 0.000000563 -0.000002150 31 1 -0.000012055 0.000012020 -0.000008658 32 1 0.000009952 0.000009376 -0.000016016 33 1 -0.000008811 -0.000001615 0.000000690 34 1 -0.000000957 -0.000000859 -0.000000629 35 1 0.000003383 0.000001418 -0.000019858 36 1 -0.000019854 -0.000005745 0.000006688 37 1 0.000034623 -0.000014606 -0.000010782 38 1 -0.000004523 0.000011016 -0.000001717 39 8 0.000023213 0.000068869 0.000138564 40 8 -0.000062641 0.000078537 0.000097634 41 6 0.000008318 0.000049869 0.000108555 42 6 -0.000047202 0.000057107 0.000100382 43 1 0.000006865 0.000004567 0.000008233 44 1 -0.000002989 0.000008317 0.000013156 45 1 -0.000002986 0.000007284 0.000003591 46 1 -0.000009809 0.000004975 0.000009247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182183 RMS 0.000047210 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 18:36:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 2.335307 -0.207110 0.610002 2 6 2.112176 1.586947 0.658977 3 6 2.881585 2.441609 -0.128894 4 6 1.130998 2.112420 1.493296 5 6 2.672002 3.811055 -0.079258 6 6 0.921690 3.484716 1.541788 7 6 1.691247 4.332294 0.757207 8 8 1.372296 -0.916866 1.496223 9 14 -1.476463 -0.858432 -0.106295 10 1 -0.558689 0.293733 -0.100682 11 6 4.093826 -0.583750 0.912519 12 6 2.339396 -0.747888 -1.136574 13 6 -3.124516 -0.224937 -0.687518 14 6 -4.306472 -0.928098 -0.435021 15 6 -3.209769 0.989027 -1.371702 16 6 -5.532705 -0.436053 -0.857236 17 6 -4.434148 1.485330 -1.801189 18 6 -5.596152 0.771871 -1.542307 19 1 -4.265432 -1.863971 0.111224 20 1 -2.308694 1.562410 -1.565586 21 1 -6.440418 -0.988897 -0.649765 22 1 -4.483145 2.429095 -2.329738 23 1 -6.553278 1.158273 -1.869916 24 1 1.670124 -1.610477 -1.175595 25 1 1.934376 0.011103 -1.805126 26 6 4.423536 -1.638344 -0.149483 27 6 3.790693 -1.141673 -1.453852 28 1 1.527232 5.401772 0.794519 29 1 3.644881 2.041092 -0.788218 30 1 0.535845 1.434257 2.093041 31 1 5.498035 -1.790462 -0.248924 32 1 3.978147 -2.595917 0.133971 33 1 4.344287 -0.267836 -1.807379 34 1 4.697451 0.313977 0.760549 35 1 4.229124 -0.921518 1.939181 36 1 3.270443 4.472188 -0.692803 37 1 0.156624 3.891397 2.190811 38 1 3.833877 -1.894299 -2.241002 39 8 -0.815898 -2.088887 -0.997801 40 8 -1.706573 -1.701316 1.290884 41 6 -0.885437 -3.307418 -0.255152 42 6 -0.980678 -2.931247 1.228860 43 1 -1.767639 -3.869666 -0.575376 44 1 0.003612 -3.904679 -0.461949 45 1 -1.522551 -3.688983 1.795815 46 1 0.009655 -2.777717 1.657201 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 16.32183 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. Point Number 62 in FORWARD 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 18:36:43 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 2.336402 -0.209340 0.608838 2 6 0 2.112303 1.584580 0.659392 3 6 0 2.877117 2.439682 -0.132281 4 6 0 1.135402 2.109520 1.498860 5 6 0 2.667118 3.809018 -0.081462 6 6 0 0.925807 3.481722 1.548685 7 6 0 1.690657 4.329724 0.760153 8 8 0 1.375659 -0.920294 1.496569 9 14 0 -1.477858 -0.854671 -0.100585 10 1 0 -0.561324 0.298461 -0.092561 11 6 0 4.096064 -0.584210 0.907571 12 6 0 2.337670 -0.748589 -1.138159 13 6 0 -3.124847 -0.223603 -0.687405 14 6 0 -4.305939 -0.931599 -0.443777 15 6 0 -3.210292 0.992145 -1.368387 16 6 0 -5.531483 -0.442570 -0.871576 17 6 0 -4.433996 1.485583 -1.803304 18 6 0 -5.595125 0.767243 -1.553353 19 1 0 -4.264954 -1.869134 0.099676 20 1 0 -2.309943 1.569127 -1.555531 21 1 0 -6.438575 -0.999384 -0.671275 22 1 0 -4.483154 2.430793 -2.329285 23 1 0 -6.551764 1.151214 -1.885448 24 1 0 1.671155 -1.613283 -1.176059 25 1 0 1.928277 0.009531 -1.804969 26 6 0 4.426288 -1.635372 -0.157689 27 6 0 3.789274 -1.137559 -1.459587 28 1 0 1.526302 5.399116 0.798412 29 1 0 3.637221 2.039580 -0.795352 30 1 0 0.543510 1.431063 2.101339 31 1 0 5.500979 -1.784295 -0.259803 32 1 0 3.984192 -2.594852 0.124396 33 1 0 4.339739 -0.261548 -1.812552 34 1 0 4.697832 0.315007 0.757155 35 1 0 4.233534 -0.924463 1.933125 36 1 0 3.261957 4.470469 -0.697959 37 1 0 0.164029 3.888000 2.201634 38 1 0 3.832721 -1.888408 -2.248415 39 8 0 -0.814675 -2.085152 -0.989953 40 8 0 -1.710227 -1.696687 1.296746 41 6 0 -0.884758 -3.303328 -0.246821 42 6 0 -0.984359 -2.926783 1.236868 43 1 0 -1.765400 -3.866784 -0.569197 44 1 0 0.005565 -3.899639 -0.450867 45 1 0 -1.528074 -3.684353 1.802288 46 1 0 0.004754 -2.773459 1.667972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808570 0.000000 3 C 2.803381 1.393874 0.000000 4 C 2.758922 1.390901 2.408983 0.000000 5 C 4.090610 2.409317 1.386277 2.780623 0.000000 6 C 4.061654 2.407855 2.778327 1.389011 2.407626 7 C 4.587264 2.779165 2.403411 2.404850 1.390296 8 O 1.488808 2.741880 4.024546 3.039326 5.150189 9 Si 3.932978 4.406446 5.460730 4.263071 6.239486 10 H 3.024341 3.060689 4.050837 2.948124 4.769379 11 C 1.823781 2.949669 3.422141 4.046150 4.724461 12 C 1.828330 2.953922 3.386424 4.070394 4.690088 13 C 5.612993 5.701853 6.589751 5.326625 7.083506 14 C 6.763901 6.981545 7.940961 6.529198 8.439683 15 C 6.009893 5.726508 6.378078 5.324912 6.643410 16 C 8.009347 8.054854 8.919557 7.521934 9.269161 17 C 7.384408 6.994906 7.560092 6.504750 7.667392 18 C 8.278763 8.060318 8.751879 7.511172 8.926562 19 H 6.825838 7.273983 8.344392 6.852098 8.962580 20 H 5.425492 4.945946 5.448770 4.635917 5.653417 21 H 8.902982 9.031338 9.944838 8.469940 10.314177 22 H 7.880940 7.290289 7.681178 6.806326 7.620931 23 H 9.331241 9.040469 9.676649 8.453662 9.762483 24 H 2.366320 3.713465 4.355496 4.615354 5.620627 25 H 2.457831 2.930481 3.099003 3.994232 4.237035 26 C 2.643625 4.048485 4.359661 5.253409 5.722052 27 C 2.692733 3.835667 3.923063 5.132151 5.256148 28 H 5.669831 3.861789 3.383658 3.385982 2.145705 29 H 2.953222 2.156079 1.085128 3.395203 2.140480 30 H 2.851832 2.136327 3.384094 1.083338 3.863806 31 H 3.639995 4.865939 4.974223 6.108434 6.272777 32 H 2.939483 4.610622 5.161205 5.668851 6.541148 33 H 3.143122 3.805281 3.501317 5.182200 4.729043 34 H 2.423487 2.882070 2.936042 4.057254 4.127371 35 H 2.421620 3.523820 4.174115 4.357989 5.377552 36 H 4.946209 3.390053 2.142940 3.862944 1.082322 37 H 4.903509 3.388219 3.860781 2.144865 3.388837 38 H 3.636225 4.845289 4.911575 6.107457 6.206044 39 O 4.000512 4.975387 5.902462 5.252834 6.905757 40 O 4.365847 5.077861 6.339983 4.756644 7.167523 41 C 4.547613 5.804760 6.866366 6.035509 7.951643 42 C 4.336632 5.502290 6.751630 5.470500 7.774464 43 H 5.620449 6.801720 7.843174 6.957566 8.877108 44 H 4.491557 5.978937 6.966656 6.417785 8.163561 45 H 5.332374 6.505399 7.787944 6.383975 8.791971 46 H 3.623956 4.944847 6.218378 5.015023 7.312846 6 7 8 9 10 6 C 0.000000 7 C 1.387763 0.000000 8 O 4.425249 5.310765 0.000000 9 Si 5.225132 6.136637 3.270744 0.000000 10 H 3.877938 4.695703 2.786144 1.473028 0.000000 11 C 5.195513 5.473067 2.803654 5.670814 4.844650 12 C 5.206536 5.459989 2.810114 3.955511 3.254805 13 C 5.927675 6.783605 5.050710 1.858811 2.682917 14 C 7.128708 8.067846 6.003801 2.849867 3.957088 15 C 5.640445 6.299954 5.735533 2.831852 3.020921 16 C 7.934377 8.808896 7.317441 4.146822 5.085123 17 C 6.629321 7.223007 7.101372 4.137003 4.396986 18 C 7.714505 8.433635 7.793692 4.657578 5.262397 19 H 7.594425 8.621565 5.887964 2.972733 4.295614 20 H 4.874860 5.384059 5.394088 2.946868 2.610084 21 H 8.901835 9.825111 8.109750 4.995532 6.046601 22 H 6.737949 7.160063 7.758390 4.979275 4.993047 23 H 8.552111 9.221694 8.864153 5.740543 6.310864 24 H 5.825706 6.250491 2.776778 3.412978 3.132522 25 H 4.930320 5.029949 3.474207 3.905576 3.035446 26 C 6.430375 6.626347 3.543197 5.955811 5.349787 27 C 6.211835 6.262797 3.822512 5.446980 4.781068 28 H 2.144738 1.082624 6.359643 6.995929 5.582893 29 H 3.863424 3.384297 4.373605 5.918059 4.599260 30 H 2.157957 3.393665 2.566534 3.762842 2.704930 31 H 7.206508 7.275995 4.566137 7.042280 6.412282 32 H 6.950329 7.322175 3.389904 5.736971 5.392591 33 H 6.079878 5.892048 4.491103 6.093198 5.224212 34 H 4.988263 5.016080 3.620710 6.343738 5.327383 35 H 5.522981 5.953870 2.891029 6.063072 5.346925 36 H 3.388602 2.148228 6.118366 7.154007 5.691189 37 H 1.082456 2.145597 5.008478 5.521678 4.321372 38 H 7.190717 7.232226 4.582500 5.820999 5.360758 39 O 6.361136 7.105646 3.512442 1.656765 2.559513 40 O 5.816190 6.940575 3.188323 1.647883 2.689009 41 C 7.248372 8.118512 3.718567 2.523702 3.619570 42 C 6.694393 7.748540 3.108557 2.515148 3.514049 43 H 8.107316 8.994124 4.776552 3.061879 4.361909 44 H 7.702568 8.486962 3.813944 3.405153 4.251328 45 H 7.578818 8.698949 4.020591 3.410358 4.515292 46 H 6.323754 7.356740 2.311489 3.001280 3.585613 11 12 13 14 15 11 C 0.000000 12 C 2.702587 0.000000 13 C 7.403752 5.506168 0.000000 14 C 8.517070 6.682305 1.398425 0.000000 15 C 7.813304 5.819197 1.396095 2.399195 0.000000 16 C 9.791583 7.879612 2.423585 1.387126 2.773654 17 C 9.186664 7.161662 2.424957 2.776235 1.389274 18 C 10.089684 8.086988 2.798913 2.404001 2.402544 19 H 8.497667 6.810470 2.151073 1.084432 3.384441 20 H 7.193098 5.210212 2.152114 3.387275 1.085615 21 H 10.660381 8.792232 3.403364 2.145806 3.856678 22 H 9.652484 7.619113 3.403907 3.859044 2.147838 23 H 11.144007 9.120840 3.881905 3.385299 3.384980 24 H 3.358674 1.092417 5.017134 6.060246 5.536585 25 H 3.522740 1.089488 5.180479 6.450118 5.249860 26 C 1.532569 2.471847 7.700216 8.765211 8.166210 27 C 2.450255 1.536804 7.016884 8.161297 7.316959 28 H 6.512740 6.496376 7.446865 8.696897 6.822883 29 H 3.161449 3.095195 7.131565 8.487950 6.950822 30 H 4.255238 4.297004 4.896106 5.964641 5.130563 31 H 2.185579 3.442487 8.776302 9.845638 9.209985 32 H 2.160685 2.777367 7.537923 8.474403 8.176525 33 H 2.750011 2.168016 7.549003 8.778967 7.666290 34 H 1.092402 3.208398 7.973153 9.168651 8.216744 35 H 1.089234 3.613587 7.842458 8.864103 8.365639 36 H 5.368728 5.318519 7.926266 9.301613 7.378226 37 H 6.093945 6.113664 6.005708 7.085714 5.702374 38 H 3.424986 2.183354 7.322301 8.391066 7.660031 39 O 5.474375 3.427192 2.982247 3.717246 3.918156 40 O 5.924700 4.817999 2.847452 3.217531 4.072217 41 C 5.790925 4.207757 3.833643 4.167538 5.011697 42 C 5.604175 4.628300 3.948633 4.223532 5.205779 43 H 6.878437 5.184790 3.890353 3.883991 5.131824 44 H 5.437794 3.979975 4.834116 5.234346 5.925634 45 H 6.484006 5.675290 4.552477 4.509877 5.895139 46 H 4.702110 4.173365 4.673754 5.141402 5.808251 16 17 18 19 20 16 C 0.000000 17 C 2.406319 0.000000 18 C 1.390151 1.388059 0.000000 19 H 2.140680 3.860575 3.384132 0.000000 20 H 3.859151 2.140087 3.381634 4.287589 0.000000 21 H 1.083041 3.387461 2.147194 2.464844 4.942142 22 H 3.388233 1.082818 2.146147 4.943363 2.462521 23 H 2.146871 2.145575 1.082995 4.276999 4.275108 24 H 7.303511 6.875265 7.655591 6.077035 5.110858 25 H 7.531510 6.531252 7.565647 6.746345 4.522949 26 C 10.054333 9.536930 10.399478 8.698193 7.589438 27 C 9.365110 8.638355 9.576221 8.236328 6.673515 28 H 9.312706 7.590113 8.814747 9.319567 5.909876 29 H 9.499054 8.152755 9.350381 8.861348 6.013980 30 H 7.018139 6.326514 7.174976 6.165978 4.640469 31 H 11.130575 10.572522 11.458933 9.772915 8.598537 32 H 9.806750 9.551537 10.289890 8.281043 7.731559 33 H 9.917622 8.946003 9.991352 8.960005 6.901862 34 H 10.385836 9.555965 10.558784 9.248475 7.485335 35 H 10.171240 9.741421 10.565034 8.745183 7.823413 36 H 10.074358 8.328207 9.638127 9.873256 6.340290 37 H 7.786996 6.553851 7.550292 7.561660 5.061027 38 H 9.574678 8.939829 9.819362 8.431266 7.082863 39 O 4.996035 5.148899 5.595201 3.624690 3.988666 40 O 4.569073 5.211148 5.411696 2.826543 4.377292 41 C 5.492386 6.160632 6.361142 3.688183 5.242584 42 C 5.594031 6.372724 6.533783 3.629618 5.455994 43 H 5.099025 6.106739 6.091762 3.268909 5.551442 44 H 6.541194 7.109107 7.373126 4.760607 6.040634 45 H 5.803963 6.940670 6.900575 3.699245 6.283734 46 H 6.521677 7.063406 7.366964 4.637646 5.882759 21 22 23 24 25 21 H 0.000000 22 H 4.282381 0.000000 23 H 2.472266 2.472542 0.000000 24 H 8.148582 7.453858 8.704141 0.000000 25 H 8.503375 6.873417 8.556928 1.759308 0.000000 26 C 10.895572 10.031334 11.457217 2.937401 3.414570 27 C 10.259114 9.051109 10.599854 2.189322 2.213236 28 H 10.321824 7.396417 9.513302 7.286513 5.998900 29 H 10.524845 8.273239 10.285568 4.165785 2.839175 30 H 7.895820 6.774750 8.143445 4.613130 4.381504 31 H 11.972399 11.033251 12.511137 3.941614 4.285970 32 H 10.574151 10.147591 11.361287 2.829276 3.838234 33 H 10.863653 9.239001 10.982989 3.058374 2.426662 34 H 11.304317 9.914291 11.586026 4.076322 3.785264 35 H 10.985555 10.266768 11.628094 4.087455 4.489977 36 H 11.136441 8.173631 10.427690 6.306447 4.785827 37 H 8.702557 6.651991 8.324428 6.629054 5.848757 38 H 10.429633 9.371009 10.826291 2.428581 2.725018 39 O 5.736610 5.970368 6.647568 2.537055 3.546228 40 O 5.168811 6.154130 6.455802 4.189924 5.076467 41 C 6.027702 7.082743 7.392090 3.201941 4.616928 42 C 6.091333 7.325478 7.574623 3.820897 5.134020 43 H 5.483700 7.081212 7.058477 4.154089 5.495107 44 H 7.070148 7.984448 8.400458 2.920191 4.562019 45 H 6.118871 7.949679 7.887937 4.836832 6.213167 46 H 7.080671 7.950070 8.427205 3.494484 4.848329 26 27 28 29 30 26 C 0.000000 27 C 1.532495 0.000000 28 H 7.668642 7.276519 0.000000 29 H 3.812415 3.249391 4.275810 0.000000 30 H 5.438952 5.460128 4.290564 4.281607 0.000000 31 H 1.089755 2.188077 8.277637 4.287473 6.363177 32 H 1.093446 2.161180 8.390414 4.737540 5.652839 33 H 2.152546 1.093157 6.839275 2.612167 5.709189 34 H 2.171326 2.801673 5.992367 2.551338 4.506751 35 H 2.216765 3.428304 6.971681 4.072558 4.380990 36 H 6.239299 5.684023 2.472653 2.461611 4.946111 37 H 7.364842 7.197443 2.471496 4.945872 2.488092 38 H 2.188032 1.089914 8.228653 4.192696 6.384212 39 O 5.325661 4.723858 8.043176 6.072122 4.874887 40 O 6.306817 6.176933 7.814977 6.850676 3.938213 41 C 5.567515 5.292252 9.090558 7.021100 5.474328 42 C 5.734774 5.767128 8.707253 7.081926 4.698140 43 H 6.594356 6.252669 9.927868 8.007784 6.366319 44 H 4.975505 4.791978 9.504745 6.970073 5.934605 45 H 6.595018 6.737965 9.635683 8.135810 5.527059 46 H 4.917138 5.174977 8.358363 6.513688 4.260995 31 32 33 34 35 31 H 0.000000 32 H 1.762173 0.000000 33 H 2.465414 3.053275 0.000000 34 H 2.467047 3.062181 2.657827 0.000000 35 H 2.674820 2.474646 3.805369 1.770527 0.000000 36 H 6.657873 7.149591 4.979550 4.631086 6.080449 37 H 8.168026 7.806147 7.125237 5.950476 6.308151 38 H 2.597787 2.480370 1.758896 3.825821 4.309885 39 O 6.364835 4.952847 5.529031 6.261061 5.947773 40 O 7.377805 5.882814 6.951938 6.738048 6.027404 41 C 6.563936 4.934208 6.244942 6.727974 6.050461 42 C 6.753141 5.102379 6.689429 6.559469 5.632093 43 H 7.565233 5.929308 7.198359 7.811528 7.134850 44 H 5.891584 4.226449 5.820220 6.421833 5.693050 45 H 7.567696 5.864078 7.695056 7.473225 6.389854 46 H 5.907898 4.272055 6.100479 5.691502 4.622951 36 37 38 39 40 36 H 0.000000 37 H 4.282998 0.000000 38 H 6.570008 8.162667 0.000000 39 O 7.725306 6.842706 4.818789 0.000000 40 O 8.169166 5.959898 6.582491 2.486344 0.000000 41 C 8.822170 7.668773 5.316294 1.428674 2.375982 42 C 8.746090 6.977881 6.035701 2.386602 1.429547 43 H 9.736565 8.457948 6.170308 2.062796 2.862535 44 H 8.984646 8.228499 4.682238 2.062952 3.294099 45 H 9.782472 7.769377 6.954979 3.295905 2.059021 46 H 8.287431 6.684699 5.547498 2.865275 2.058739 41 42 43 44 45 41 C 0.000000 42 C 1.533962 0.000000 43 H 1.094048 2.180711 0.000000 44 H 1.090824 2.185143 1.775218 0.000000 45 H 2.181257 1.090522 2.390303 2.734064 0.000000 46 H 2.176792 1.089818 3.055116 2.399534 1.788108 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): 0.3101315 0.1456492 0.1132186 Leave Link 202 at Tue Mar 13 18:36:44 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 2252.4860213022 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033606879 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.4826606143 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3743 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.93D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 416.613 Ang**2 GePol: Cavity volume = 529.348 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090605674 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.4736000468 Hartrees. Leave Link 301 at Tue Mar 13 18:36:44 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= 50845 LenP2D= 107884. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.39D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 18:36:47 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 18:36:48 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000035 0.000050 -0.000137 Rot= 1.000000 0.000037 0.000029 -0.000041 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76666586800 Leave Link 401 at Tue Mar 13 18:36:57 2018, MaxMem= 3087007744 cpu: 114.4 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 8.47D-15 for 2253 649. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-10 for 2663 2542. Iteration 2 A*A^-1 deviation from unit magnitude is 1.41D-14 for 48. Iteration 2 A*A^-1 deviation from orthogonality is 1.23D-14 for 2326 1190. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 1983. Iteration 2 A^-1*A deviation from orthogonality is 7.54D-16 for 2305 372. E= -1556.37841877742 DIIS: error= 3.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37841877742 IErMin= 1 ErrMin= 3.27D-04 ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=8.53D-04 OVMax= 2.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 E= -1556.37857550578 Delta-E= -0.000156728357 Rises=F Damp=F DIIS: error= 9.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37857550578 IErMin= 2 ErrMin= 9.37D-05 ErrMax= 9.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=1.53D-04 DE=-1.57D-04 OVMax= 8.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.16D+00 E= -1556.37858517783 Delta-E= -0.000009672049 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37858517783 IErMin= 3 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.389D-01 0.980D+00 Coeff: -0.189D-01 0.389D-01 0.980D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=5.97D-05 DE=-9.67D-06 OVMax= 2.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.18D+00 1.11D+00 E= -1556.37858557108 Delta-E= -0.000000393251 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37858557108 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-02-0.112D+00 0.527D+00 0.581D+00 Coeff: 0.342D-02-0.112D+00 0.527D+00 0.581D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.43D-07 MaxDP=3.95D-05 DE=-3.93D-07 OVMax= 6.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 1.00D+00 1.19D+00 1.21D+00 6.76D-01 E= -1556.37858573801 Delta-E= -0.000000166930 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37858573801 IErMin= 5 ErrMin= 1.85D-06 ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.478D-01 0.115D+00 0.213D+00 0.717D+00 Coeff: 0.302D-02-0.478D-01 0.115D+00 0.213D+00 0.717D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.67D-05 DE=-1.67D-07 OVMax= 1.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.19D+00 1.23D+00 7.16D-01 7.46D-01 E= -1556.37858574520 Delta-E= -0.000000007193 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37858574520 IErMin= 6 ErrMin= 5.62D-07 ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-10 BMatP= 7.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-03-0.804D-02-0.759D-02 0.267D-01 0.291D+00 0.697D+00 Coeff: 0.892D-03-0.804D-02-0.759D-02 0.267D-01 0.291D+00 0.697D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=7.09D-06 DE=-7.19D-09 OVMax= 5.51D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 1.19D+00 1.23D+00 7.26D-01 8.59D-01 CP: 7.96D-01 E= -1556.37858574610 Delta-E= -0.000000000895 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37858574610 IErMin= 7 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 9.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.301D-02-0.186D-01-0.161D-01 0.324D-01 0.289D+00 Coeff-Com: 0.711D+00 Coeff: -0.146D-04 0.301D-02-0.186D-01-0.161D-01 0.324D-01 0.289D+00 Coeff: 0.711D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=2.30D-06 DE=-8.95D-10 OVMax= 2.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.19D+00 1.23D+00 7.28D-01 8.58D-01 CP: 8.80D-01 8.21D-01 E= -1556.37858574602 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 8.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37858574610 IErMin= 8 ErrMin= 8.51D-08 ErrMax= 8.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-04 0.251D-02-0.978D-02-0.116D-01-0.965D-02 0.962D-01 Coeff-Com: 0.396D+00 0.536D+00 Coeff: -0.944D-04 0.251D-02-0.978D-02-0.116D-01-0.965D-02 0.962D-01 Coeff: 0.396D+00 0.536D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=6.08D-07 DE= 7.55D-11 OVMax= 7.65D-07 Error on total polarization charges = 0.01621 SCF Done: E(RM062X) = -1556.37858575 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0036 KE= 1.550735989471D+03 PE=-8.163729048615D+03 EE= 2.804140873351D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 (included in total energy above) Leave Link 502 at Tue Mar 13 18:55:04 2018, MaxMem= 3087007744 cpu: 12969.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 18:55:04 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 0.53557354D+02 Leave Link 801 at Tue Mar 13 18:55:04 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 18:55:04 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 Tue Mar 13 18:55:05 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 18:55:05 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 18:55:05 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= 50845 LenP2D= 107884. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 276 Leave Link 701 at Tue Mar 13 18:55:31 2018, MaxMem= 3087007744 cpu: 304.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 18:55:31 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 19:00:44 2018, MaxMem= 3087007744 cpu: 3756.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.40930059D+00 6.20579022D-01-1.00145976D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000032314 -0.000083469 -0.000032788 2 6 -0.000010668 -0.000063176 0.000016069 3 6 -0.000043112 0.000019352 -0.000052508 4 6 0.000041245 -0.000015799 0.000083475 5 6 -0.000050529 -0.000055896 -0.000035267 6 6 0.000032169 -0.000083679 0.000105456 7 6 0.000003040 0.000005663 0.000030833 8 8 0.000066326 -0.000053198 -0.000008177 9 14 -0.000049528 0.000099989 0.000172019 10 1 -0.000002236 0.000004868 0.000008379 11 6 0.000025657 -0.000013766 -0.000059758 12 6 -0.000002754 -0.000004014 -0.000011220 13 6 -0.000103251 -0.000033011 0.000011478 14 6 0.000065029 0.000005362 -0.000132183 15 6 -0.000010326 0.000049915 0.000038247 16 6 -0.000001134 -0.000103903 -0.000177588 17 6 -0.000087166 -0.000061165 -0.000004442 18 6 0.000101690 0.000006516 -0.000162314 19 1 0.000016931 0.000016447 -0.000022654 20 1 -0.000086303 -0.000047843 0.000024114 21 1 0.000112016 0.000056918 -0.000040442 22 1 -0.000014484 -0.000016312 0.000008761 23 1 0.000050141 -0.000003931 -0.000006854 24 1 -0.000013111 -0.000019656 -0.000001249 25 1 -0.000010799 0.000007801 -0.000006057 26 6 0.000033737 0.000039806 -0.000106920 27 6 -0.000020151 0.000047002 -0.000060771 28 1 0.000003048 -0.000002895 0.000001572 29 1 0.000019423 -0.000004186 -0.000041570 30 1 -0.000018096 -0.000028717 0.000038579 31 1 -0.000008792 0.000009965 -0.000009127 32 1 0.000007061 0.000003615 -0.000012878 33 1 -0.000003113 0.000008972 -0.000002784 34 1 0.000000538 0.000002571 -0.000001431 35 1 0.000002682 0.000000986 -0.000020641 36 1 0.000027633 0.000032616 -0.000047126 37 1 -0.000019363 0.000000824 0.000042841 38 1 -0.000002756 0.000007712 -0.000002148 39 8 0.000020839 0.000062428 0.000134020 40 8 -0.000060111 0.000076364 0.000098838 41 6 0.000009373 0.000047590 0.000107948 42 6 -0.000045509 0.000057353 0.000100301 43 1 0.000005926 0.000003791 0.000008208 44 1 -0.000002576 0.000008328 0.000013019 45 1 -0.000003371 0.000006447 0.000004599 46 1 -0.000007577 0.000005416 0.000010141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177588 RMS 0.000052018 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 19:00:44 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 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 2.336402 -0.209340 0.608838 2 6 2.112303 1.584580 0.659392 3 6 2.877117 2.439682 -0.132281 4 6 1.135402 2.109520 1.498860 5 6 2.667118 3.809018 -0.081462 6 6 0.925807 3.481722 1.548685 7 6 1.690657 4.329724 0.760153 8 8 1.375659 -0.920294 1.496569 9 14 -1.477858 -0.854671 -0.100585 10 1 -0.561324 0.298461 -0.092561 11 6 4.096064 -0.584210 0.907571 12 6 2.337670 -0.748589 -1.138159 13 6 -3.124847 -0.223603 -0.687405 14 6 -4.305939 -0.931599 -0.443777 15 6 -3.210292 0.992145 -1.368387 16 6 -5.531483 -0.442570 -0.871576 17 6 -4.433996 1.485583 -1.803304 18 6 -5.595125 0.767243 -1.553353 19 1 -4.264954 -1.869134 0.099676 20 1 -2.309943 1.569127 -1.555531 21 1 -6.438575 -0.999384 -0.671275 22 1 -4.483154 2.430793 -2.329285 23 1 -6.551764 1.151214 -1.885448 24 1 1.671155 -1.613283 -1.176059 25 1 1.928277 0.009531 -1.804969 26 6 4.426288 -1.635372 -0.157689 27 6 3.789274 -1.137559 -1.459587 28 1 1.526302 5.399116 0.798412 29 1 3.637221 2.039580 -0.795352 30 1 0.543510 1.431063 2.101339 31 1 5.500979 -1.784295 -0.259803 32 1 3.984192 -2.594852 0.124396 33 1 4.339739 -0.261548 -1.812552 34 1 4.697832 0.315007 0.757155 35 1 4.233534 -0.924463 1.933125 36 1 3.261957 4.470469 -0.697959 37 1 0.164029 3.888000 2.201634 38 1 3.832721 -1.888408 -2.248415 39 8 -0.814675 -2.085152 -0.989953 40 8 -1.710227 -1.696687 1.296746 41 6 -0.884758 -3.303328 -0.246821 42 6 -0.984359 -2.926783 1.236868 43 1 -1.765400 -3.866784 -0.569197 44 1 0.005565 -3.899639 -0.450867 45 1 -1.528074 -3.684353 1.802288 46 1 0.004754 -2.773459 1.667972 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 16.59087 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. Point Number 63 in FORWARD 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 19:00:45 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.337432 -0.211539 0.607684 2 6 0 2.112356 1.582232 0.659905 3 6 0 2.871624 2.437906 -0.137059 4 6 0 1.140571 2.106447 1.506281 5 6 0 2.661099 3.807111 -0.084809 6 6 0 0.930638 3.478539 1.557830 7 6 0 1.689829 4.327109 0.763850 8 8 0 1.378940 -0.923692 1.496881 9 14 0 -1.479345 -0.851232 -0.095329 10 1 0 -0.564169 0.303017 -0.084561 11 6 0 4.098209 -0.584654 0.902667 12 6 0 2.335883 -0.749300 -1.139693 13 6 0 -3.125214 -0.222920 -0.688417 14 6 0 -4.305219 -0.934301 -0.451858 15 6 0 -3.210847 0.993849 -1.367356 16 6 0 -5.529778 -0.447395 -0.884281 17 6 0 -4.433612 1.485177 -1.806907 18 6 0 -5.593559 0.763739 -1.563595 19 1 0 -4.264268 -1.872817 0.089766 20 1 0 -2.311424 1.573052 -1.549632 21 1 0 -6.435918 -1.006426 -0.688874 22 1 0 -4.482902 2.431230 -2.331228 23 1 0 -6.549378 1.146315 -1.898927 24 1 0 1.672252 -1.616331 -1.176262 25 1 0 1.921801 0.007825 -1.804863 26 6 0 4.428986 -1.632341 -0.165872 27 6 0 3.787885 -1.133246 -1.465259 28 1 0 1.525061 5.396396 0.803301 29 1 0 3.627538 2.038313 -0.805831 30 1 0 0.552855 1.427501 2.112788 31 1 0 5.503864 -1.778057 -0.270641 32 1 0 3.990172 -2.593758 0.114734 33 1 0 4.335150 -0.254895 -1.817459 34 1 0 4.698080 0.316101 0.753803 35 1 0 4.237852 -0.927406 1.927091 36 1 0 3.251242 4.469013 -0.706005 37 1 0 0.173066 3.884282 2.216587 38 1 0 3.831763 -1.882188 -2.255887 39 8 0 -0.813136 -2.081805 -0.982153 40 8 0 -1.714191 -1.692070 1.302305 41 6 0 -0.883759 -3.299459 -0.238267 42 6 0 -0.988129 -2.922231 1.244996 43 1 0 -1.762679 -3.864330 -0.562863 44 1 0 0.007981 -3.894726 -0.439191 45 1 0 -1.533703 -3.679595 1.808913 46 1 0 -0.000371 -2.768843 1.679076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808591 0.000000 3 C 2.803491 1.394209 0.000000 4 C 2.759169 1.391230 2.409767 0.000000 5 C 4.090704 2.409524 1.386280 2.781337 0.000000 6 C 4.061837 2.408050 2.779027 1.389016 2.408468 7 C 4.587276 2.779152 2.403615 2.405042 1.390679 8 O 1.488804 2.741912 4.024700 3.039515 5.150356 9 Si 3.933347 4.403684 5.454457 4.263446 6.232459 10 H 3.027088 3.058497 4.045390 2.947758 4.762461 11 C 1.823887 2.949227 3.423654 4.044007 4.725250 12 C 1.828256 2.953737 3.383870 4.072499 4.688222 13 C 5.614313 5.701639 6.583773 5.332877 7.077211 14 C 6.765340 6.982422 7.935864 6.537360 8.434767 15 C 6.011418 5.726471 6.371451 5.332026 6.636198 16 C 8.010904 8.056432 8.914419 7.531962 9.264472 17 C 7.386212 6.996018 7.553976 6.514193 7.661066 18 C 8.280473 8.061947 8.746265 7.521669 8.921227 19 H 6.827190 7.274871 8.339948 6.859543 8.958391 20 H 5.426845 4.944893 5.441261 4.641055 5.644707 21 H 8.904188 9.032903 9.939731 8.480086 10.309740 22 H 7.882791 7.291440 7.674860 6.815821 7.614210 23 H 9.332859 9.042304 9.670970 8.464786 9.757240 24 H 2.366087 3.714298 4.353766 4.619286 5.619859 25 H 2.457896 2.930895 3.096615 3.997275 4.235530 26 C 2.644176 4.047488 4.358109 5.252457 5.720107 27 C 2.692666 3.833737 3.918772 5.131660 5.251896 28 H 5.669845 3.861777 3.383810 3.386116 2.145961 29 H 2.953681 2.156889 1.085512 3.396397 2.140683 30 H 2.852456 2.137020 3.385177 1.083618 3.864799 31 H 3.640292 4.864133 4.972009 6.106157 6.269764 32 H 2.941006 4.611106 5.160639 5.669969 6.540441 33 H 3.142304 3.801734 3.495258 5.179626 4.722755 34 H 2.423306 2.880603 2.937964 4.053077 4.127918 35 H 2.421754 3.524454 4.177633 4.355972 5.380478 36 H 4.946554 3.390616 2.143176 3.864048 1.082713 37 H 4.903957 3.388737 3.861848 2.145063 3.390087 38 H 3.636500 4.843595 4.906579 6.107834 6.200981 39 O 3.993940 4.967899 5.892319 5.248879 6.896003 40 O 4.369224 5.077026 6.337048 4.756049 7.162978 41 C 4.541691 5.797786 6.857879 6.030355 7.943104 42 C 4.337439 5.499594 6.748248 5.466923 7.769768 43 H 5.614622 6.795299 7.834300 6.954164 8.868447 44 H 4.481981 5.969378 6.956577 6.409501 8.153706 45 H 5.334421 6.503906 7.785726 6.381349 8.788249 46 H 3.626707 4.943094 6.217471 5.009996 7.310122 6 7 8 9 10 6 C 0.000000 7 C 1.388108 0.000000 8 O 4.425418 5.310828 0.000000 9 Si 5.223779 6.131644 3.272640 0.000000 10 H 3.875027 4.689736 2.789524 1.473076 0.000000 11 C 5.193484 5.472200 2.804008 5.672403 4.847716 12 C 5.208260 5.459926 2.810281 3.956899 3.260519 13 C 5.932653 6.782071 5.055097 1.858875 2.683319 14 C 7.136259 8.068517 6.008939 2.849487 3.957438 15 C 5.646441 6.298356 5.739945 2.832045 3.021211 16 C 7.944422 8.811070 7.323058 4.146268 5.085267 17 C 6.638534 7.223704 7.106576 4.137149 4.397336 18 C 7.725191 8.435777 7.799338 4.657327 5.262563 19 H 7.601268 8.622339 5.892928 2.972153 4.295972 20 H 4.878337 5.380247 5.397570 2.946949 2.610043 21 H 8.912280 9.827755 8.115193 4.994397 6.046260 22 H 6.747448 7.160759 7.763447 4.979474 4.993323 23 H 8.563824 9.224552 8.869874 5.740069 6.310768 24 H 5.829490 6.252106 2.776953 3.418531 3.142815 25 H 4.933149 5.030736 3.473317 3.902343 3.037536 26 C 6.428894 6.624380 3.545379 5.960157 5.355728 27 C 6.210594 6.259892 3.823768 5.449766 4.786392 28 H 2.144954 1.082626 6.359710 6.990482 5.576351 29 H 3.864506 3.384849 4.374031 5.910544 4.593679 30 H 2.158114 3.394123 2.567073 3.768055 2.709345 31 H 7.203437 7.272557 4.568268 7.046626 6.417672 32 H 6.950975 7.321976 3.393815 5.744226 5.401208 33 H 6.076331 5.886904 4.491248 6.093414 5.226617 34 H 4.984083 5.013767 3.620213 6.343836 5.328629 35 H 5.521446 5.954450 2.891102 6.064842 5.349774 36 H 3.389866 2.149098 6.118782 7.145375 5.683228 37 H 1.082822 2.146418 5.008864 5.522726 4.320215 38 H 7.190157 7.229251 4.584574 5.825697 5.367867 39 O 6.356861 7.098418 3.505999 1.656684 2.560279 40 O 5.813400 6.935979 3.193075 1.647890 2.688182 41 C 7.242876 8.111235 3.711443 2.523682 3.619889 42 C 6.689499 7.743119 3.108154 2.515313 3.514213 43 H 8.103642 8.987750 4.770709 3.062291 4.362566 44 H 7.694441 8.477883 3.801966 3.404884 4.251372 45 H 7.574622 8.694287 4.021922 3.410092 4.515134 46 H 6.317536 7.351663 2.310904 3.002184 3.586727 11 12 13 14 15 11 C 0.000000 12 C 2.702617 0.000000 13 C 7.405420 5.504935 0.000000 14 C 8.519072 6.679190 1.398010 0.000000 15 C 7.814537 5.818644 1.396002 2.398655 0.000000 16 C 9.793373 7.875596 2.422948 1.386943 2.772722 17 C 9.187924 7.159897 2.424978 2.776060 1.389158 18 C 10.091133 8.083627 2.798599 2.403979 2.401827 19 H 8.500070 6.807045 2.150621 1.084365 3.383885 20 H 7.193946 5.211414 2.151619 3.386317 1.085201 21 H 10.662022 8.787141 3.402152 2.145054 3.855194 22 H 9.653450 7.617832 3.403918 3.858808 2.147844 23 H 11.145236 9.116888 3.881370 3.385147 3.384021 24 H 3.357316 1.092468 5.019489 6.059709 5.540236 25 H 3.523989 1.089566 5.174172 6.441584 5.244782 26 C 1.532592 2.471673 7.702302 8.766720 8.167465 27 C 2.450374 1.536787 7.015919 8.158730 7.315488 28 H 6.511829 6.496325 7.444931 8.697431 6.820777 29 H 3.165509 3.090408 7.122262 8.478818 6.940441 30 H 4.252375 4.300731 4.909056 5.979665 5.144406 31 H 2.185573 3.442338 8.778039 9.846972 9.210453 32 H 2.160789 2.777100 7.542853 8.478698 8.180599 33 H 2.750267 2.168149 7.545382 8.773963 7.661856 34 H 1.092412 3.209421 7.973360 9.169324 8.216434 35 H 1.089230 3.613083 7.845503 8.868117 8.368257 36 H 5.370729 5.315709 7.916676 9.293035 7.367004 37 H 6.091348 6.116574 6.015548 7.098899 5.714028 38 H 3.425063 2.183341 7.321862 8.388294 7.658945 39 O 5.469489 3.422968 2.981181 3.713842 3.918808 40 O 5.930437 4.822373 2.848221 3.219430 4.072006 41 C 5.787219 4.204994 3.832995 4.164851 5.012253 42 C 5.608235 4.632217 3.948607 4.223063 5.205818 43 H 6.874159 5.180189 3.890003 3.880966 5.132865 44 H 5.430205 3.975366 4.833340 5.231440 5.926256 45 H 6.489867 5.679314 4.551721 4.508772 5.894284 46 H 4.708699 4.181160 4.674547 5.141803 5.809111 16 17 18 19 20 16 C 0.000000 17 C 2.405754 0.000000 18 C 1.390101 1.387497 0.000000 19 H 2.140586 3.860332 3.384087 0.000000 20 H 3.857810 2.139531 3.380472 4.286635 0.000000 21 H 1.082492 3.386342 2.146670 2.464340 4.940249 22 H 3.387638 1.082756 2.145541 4.943059 2.462251 23 H 2.146859 2.144705 1.082775 4.276889 4.273682 24 H 7.302116 6.877401 7.655505 6.075433 5.116761 25 H 7.522017 6.524864 7.557132 6.737499 4.520539 26 C 10.054709 9.537167 10.399338 8.700336 7.590946 27 C 9.360917 8.635153 9.571818 8.234211 6.673285 28 H 9.314966 7.590561 8.816942 9.320243 5.905326 29 H 9.489011 8.141883 9.339559 8.853227 6.003414 30 H 7.035345 6.342885 7.192689 6.179756 4.651731 31 H 11.130520 10.571766 11.457977 9.775238 8.599097 32 H 9.809911 9.554608 10.292592 8.285901 7.735795 33 H 9.910837 8.939751 9.984053 8.955734 6.898556 34 H 10.386305 9.555719 10.558813 9.249648 7.484577 35 H 10.175500 9.744618 10.568892 8.749606 7.825146 36 H 10.065246 8.316986 9.627826 9.865848 6.327840 37 H 7.803925 6.570060 7.568456 7.573472 5.069407 38 H 9.569659 8.936283 9.814117 8.428991 7.083518 39 O 4.992754 5.148925 5.593535 3.619807 3.990599 40 O 4.570457 5.211271 5.412382 2.829454 4.376215 41 C 5.489726 6.160749 6.359897 3.683851 5.243975 42 C 5.593318 6.372653 6.533340 3.628899 5.456063 43 H 5.096056 6.107270 6.090659 3.263433 5.553373 44 H 6.538269 7.109272 7.371758 4.756051 6.042294 45 H 5.802501 6.939632 6.899236 3.698094 6.282912 46 H 6.521830 7.064162 7.367347 4.637843 5.883671 21 22 23 24 25 21 H 0.000000 22 H 4.281247 0.000000 23 H 2.472124 2.471480 0.000000 24 H 8.145670 7.456717 8.703428 0.000000 25 H 8.492680 6.868055 8.547858 1.759346 0.000000 26 C 10.895477 10.031108 11.456390 2.936107 3.415027 27 C 10.254023 9.047724 10.594501 2.189245 2.213513 28 H 10.324723 7.396831 9.516396 7.288256 5.999718 29 H 10.514621 8.261989 10.274246 4.161344 2.833810 30 H 7.913043 6.790847 8.161779 4.619070 4.386055 31 H 11.971997 11.031755 12.509352 3.940502 4.286535 32 H 10.576802 10.150183 11.363321 2.827505 3.838130 33 H 10.856077 9.232404 10.974651 3.058704 2.427639 34 H 11.304702 9.913709 11.585833 4.076160 3.788077 35 H 10.989944 10.269628 11.631984 4.085060 4.490682 36 H 11.127525 8.161550 10.417079 6.304425 4.783001 37 H 8.720057 6.668735 8.344170 6.634435 5.852952 38 H 10.423423 9.367225 10.819766 2.428942 2.724615 39 O 5.732201 5.971154 6.645728 2.536039 3.538825 40 O 5.170068 6.153855 6.456264 4.197264 5.075882 41 C 6.023912 7.083440 7.390666 3.200929 4.611239 42 C 6.090037 7.325460 7.573955 3.826943 5.133670 43 H 5.479293 7.082429 7.057203 4.150724 5.487399 44 H 7.066006 7.985334 8.398921 2.916188 4.556059 45 H 6.116901 7.948630 7.886347 4.842156 6.212645 46 H 7.080223 7.950874 8.427340 3.504127 4.852058 26 27 28 29 30 26 C 0.000000 27 C 1.532486 0.000000 28 H 7.666499 7.273442 0.000000 29 H 3.811241 3.243353 4.276264 0.000000 30 H 5.438687 5.461251 4.290929 4.283118 0.000000 31 H 1.089758 2.188031 8.273874 4.286222 6.361511 32 H 1.093444 2.161110 8.390080 4.736562 5.654899 33 H 2.152649 1.093180 6.833891 2.604402 5.708156 34 H 2.171322 2.802374 5.989983 2.558228 4.501659 35 H 2.216746 3.428247 6.972274 4.078827 4.377130 36 H 6.237415 5.678887 2.473407 2.461680 4.947493 37 H 7.363565 7.197117 2.472197 4.947321 2.488129 38 H 2.187981 1.089923 8.225405 4.185057 6.386752 39 O 5.324300 4.722557 8.036075 6.060201 4.874404 40 O 6.316466 6.184217 7.809489 6.847924 3.940572 41 C 5.568643 5.293604 9.083236 7.011828 5.471331 42 C 5.744520 5.775488 8.701195 7.079355 4.695516 43 H 6.593641 6.251552 9.921527 7.997166 6.365868 44 H 4.973769 4.792313 9.495803 6.959638 5.927528 45 H 6.606413 6.747103 9.630208 8.134480 5.525259 46 H 4.930991 5.187765 8.352548 6.515001 4.254817 31 32 33 34 35 31 H 0.000000 32 H 1.762143 0.000000 33 H 2.465473 3.053303 0.000000 34 H 2.466632 3.062160 2.658786 0.000000 35 H 2.675149 2.474411 3.805705 1.770515 0.000000 36 H 6.655053 7.148592 4.972474 4.633687 6.085058 37 H 8.164912 7.807245 7.122447 5.945368 6.305444 38 H 2.597685 2.480175 1.758892 3.826385 4.309736 39 O 6.364196 4.953485 5.526317 6.255957 5.942122 40 O 7.387955 5.896026 6.956503 6.741723 6.033397 41 C 6.566387 4.937390 6.245016 6.724091 6.045354 42 C 6.764042 5.115552 6.695567 6.562091 5.635198 43 H 7.565750 5.930328 7.196218 7.807114 7.129640 44 H 5.891810 4.225778 5.819999 6.414930 5.682965 45 H 7.580748 5.878986 7.702115 7.477564 6.395260 46 H 5.922808 4.289784 6.110845 5.696354 4.627627 36 37 38 39 40 36 H 0.000000 37 H 4.284696 0.000000 38 H 6.563300 8.163410 0.000000 39 O 7.714185 6.840959 4.820511 0.000000 40 O 8.163810 5.957630 6.592001 2.486472 0.000000 41 C 8.812842 7.664811 5.321240 1.428649 2.376274 42 C 8.741234 6.972875 6.047250 2.386867 1.429597 43 H 9.726485 8.456562 6.171953 2.062725 2.863549 44 H 8.974523 8.221519 4.687430 2.062940 3.293991 45 H 9.778565 7.764760 6.967173 3.295786 2.059000 46 H 8.285419 6.677056 5.563752 2.866139 2.058780 41 42 43 44 45 41 C 0.000000 42 C 1.534034 0.000000 43 H 1.094049 2.180786 0.000000 44 H 1.090831 2.185055 1.775234 0.000000 45 H 2.181256 1.090529 2.389954 2.734419 0.000000 46 H 2.176725 1.089780 3.054851 2.398904 1.788137 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): 0.3102395 0.1455709 0.1132837 Leave Link 202 at Tue Mar 13 19:00:45 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 2252.5515466589 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033599415 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.5481867174 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3748 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 5.63% GePol: Cavity surface area = 416.536 Ang**2 GePol: Cavity volume = 529.305 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090575147 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.5391292027 Hartrees. Leave Link 301 at Tue Mar 13 19:00:46 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= 50846 LenP2D= 107881. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.41D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 19:00:49 2018, MaxMem= 3087007744 cpu: 39.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 19:00:50 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000032 0.000066 -0.000113 Rot= 1.000000 0.000036 0.000021 -0.000035 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= -1555.76668013705 Leave Link 401 at Tue Mar 13 19:00:59 2018, MaxMem= 3087007744 cpu: 116.5 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2094. Iteration 1 A*A^-1 deviation from orthogonality is 7.83D-15 for 2067 1516. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-11 for 2653 2548. E= -1556.37845754698 DIIS: error= 3.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37845754698 IErMin= 1 ErrMin= 3.99D-04 ErrMax= 3.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=6.65D-04 OVMax= 2.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -1556.37861375431 Delta-E= -0.000156207330 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37861375431 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.110D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=1.63D-04 DE=-1.56D-04 OVMax= 7.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 1.16D+00 E= -1556.37862321207 Delta-E= -0.000009457762 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37862321207 IErMin= 3 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 3.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-01 0.115D+00 0.911D+00 Coeff: -0.263D-01 0.115D+00 0.911D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=9.31D-05 DE=-9.46D-06 OVMax= 1.75D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.18D+00 1.06D+00 E= -1556.37862363414 Delta-E= -0.000000422072 Rises=F Damp=F DIIS: error= 9.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37862363414 IErMin= 4 ErrMin= 9.60D-06 ErrMax= 9.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.105D+00 0.497D+00 0.606D+00 Coeff: 0.220D-02-0.105D+00 0.497D+00 0.606D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=6.56D-05 DE=-4.22D-07 OVMax= 6.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.46D-07 CP: 1.00D+00 1.19D+00 1.18D+00 6.63D-01 E= -1556.37862384925 Delta-E= -0.000000215104 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37862384925 IErMin= 5 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.560D-01 0.141D+00 0.255D+00 0.657D+00 Coeff: 0.308D-02-0.560D-01 0.141D+00 0.255D+00 0.657D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=2.68D-05 DE=-2.15D-07 OVMax= 1.95D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.19D+00 1.20D+00 7.23D-01 6.75D-01 E= -1556.37862385984 Delta-E= -0.000000010595 Rises=F Damp=F DIIS: error= 7.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37862385984 IErMin= 6 ErrMin= 7.60D-07 ErrMax= 7.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.115D-01-0.731D-03 0.347D-01 0.283D+00 0.694D+00 Coeff: 0.108D-02-0.115D-01-0.731D-03 0.347D-01 0.283D+00 0.694D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=7.71D-06 DE=-1.06D-08 OVMax= 6.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.93D-08 CP: 1.00D+00 1.19D+00 1.20D+00 7.25D-01 7.85D-01 CP: 8.42D-01 E= -1556.37862386106 Delta-E= -0.000000001221 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37862386106 IErMin= 7 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-04 0.193D-02-0.169D-01-0.149D-01 0.423D-01 0.281D+00 Coeff-Com: 0.706D+00 Coeff: 0.881D-04 0.193D-02-0.169D-01-0.149D-01 0.423D-01 0.281D+00 Coeff: 0.706D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.42D-06 DE=-1.22D-09 OVMax= 2.22D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.19D+00 1.20D+00 7.28D-01 7.86D-01 CP: 9.08D-01 8.40D-01 E= -1556.37862386129 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37862386129 IErMin= 8 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-04 0.253D-02-0.903D-02-0.124D-01-0.124D-01 0.638D-01 Coeff-Com: 0.376D+00 0.592D+00 Coeff: -0.865D-04 0.253D-02-0.903D-02-0.124D-01-0.124D-01 0.638D-01 Coeff: 0.376D+00 0.592D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=4.44D-07 DE=-2.27D-10 OVMax= 7.16D-07 Error on total polarization charges = 0.01621 SCF Done: E(RM062X) = -1556.37862386 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0036 KE= 1.550735239693D+03 PE=-8.163859939711D+03 EE= 2.804206946954D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 (included in total energy above) Leave Link 502 at Tue Mar 13 19:19:04 2018, MaxMem= 3087007744 cpu: 12943.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 19:19:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.53892338D+02 Leave Link 801 at Tue Mar 13 19:19:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 19:19:04 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 19:19:05 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 19:19:05 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 19:19:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50846 LenP2D= 107881. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 276 Leave Link 701 at Tue Mar 13 19:19:30 2018, MaxMem= 3087007744 cpu: 303.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 19:19:30 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 Tue Mar 13 19:24:44 2018, MaxMem= 3087007744 cpu: 3759.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.40673970D+00 6.21383740D-01-1.00488909D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000029372 -0.000066052 -0.000046037 2 6 -0.000047907 0.000114096 0.000025610 3 6 -0.000092325 -0.000162446 -0.000027078 4 6 0.000181830 -0.000150101 -0.000010167 5 6 -0.000183142 0.000123380 0.000040357 6 6 0.000100884 0.000110157 0.000054656 7 6 0.000046391 -0.000187231 0.000012585 8 8 0.000065747 -0.000065020 -0.000004073 9 14 -0.000037443 0.000114960 0.000144846 10 1 -0.000008049 -0.000004807 0.000002340 11 6 0.000033544 -0.000010758 -0.000062523 12 6 -0.000029259 -0.000010918 -0.000041617 13 6 0.000187419 0.000106412 -0.000004117 14 6 -0.000062497 -0.000129025 -0.000062137 15 6 0.000012449 -0.000021714 0.000029918 16 6 0.000063592 0.000020144 -0.000169282 17 6 0.000160694 0.000132834 -0.000068911 18 6 -0.000129107 -0.000189721 -0.000091996 19 1 -0.000023467 -0.000034165 0.000003501 20 1 0.000155985 0.000108456 -0.000002053 21 1 -0.000216055 -0.000145223 -0.000001188 22 1 0.000021870 0.000027431 -0.000008557 23 1 -0.000114569 -0.000001855 -0.000040953 24 1 0.000012133 0.000014889 -0.000006810 25 1 0.000013150 -0.000025567 0.000021147 26 6 0.000031990 0.000042895 -0.000105282 27 6 -0.000035398 0.000053301 -0.000073213 28 1 0.000004097 -0.000004162 0.000000407 29 1 -0.000162962 0.000049607 0.000154237 30 1 0.000100110 0.000067050 -0.000101291 31 1 -0.000009419 0.000009628 -0.000006316 32 1 0.000006727 0.000009241 -0.000013580 33 1 -0.000010665 -0.000007303 0.000002842 34 1 -0.000002984 -0.000006161 -0.000000495 35 1 0.000003155 0.000001698 -0.000017197 36 1 -0.000132154 -0.000097939 0.000144885 37 1 0.000160909 -0.000052925 -0.000146022 38 1 -0.000006757 0.000011661 0.000000328 39 8 0.000019110 0.000055982 0.000139555 40 8 -0.000068246 0.000075388 0.000086963 41 6 0.000014156 0.000041872 0.000114912 42 6 -0.000042681 0.000056922 0.000100730 43 1 0.000008333 0.000003736 0.000009092 44 1 -0.000006769 0.000009698 0.000012818 45 1 -0.000001490 0.000005865 0.000002999 46 1 -0.000010304 0.000005792 0.000006171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216055 RMS 0.000080323 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 19:24:44 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 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 2.337432 -0.211539 0.607684 2 6 2.112356 1.582232 0.659905 3 6 2.871624 2.437906 -0.137059 4 6 1.140571 2.106447 1.506281 5 6 2.661099 3.807111 -0.084809 6 6 0.930638 3.478539 1.557830 7 6 1.689829 4.327109 0.763850 8 8 1.378940 -0.923692 1.496881 9 14 -1.479345 -0.851232 -0.095329 10 1 -0.564169 0.303017 -0.084561 11 6 4.098209 -0.584654 0.902667 12 6 2.335883 -0.749300 -1.139693 13 6 -3.125214 -0.222920 -0.688417 14 6 -4.305219 -0.934301 -0.451858 15 6 -3.210847 0.993849 -1.367356 16 6 -5.529778 -0.447395 -0.884281 17 6 -4.433612 1.485177 -1.806907 18 6 -5.593559 0.763739 -1.563595 19 1 -4.264268 -1.872817 0.089766 20 1 -2.311424 1.573052 -1.549632 21 1 -6.435918 -1.006426 -0.688874 22 1 -4.482902 2.431230 -2.331228 23 1 -6.549378 1.146315 -1.898927 24 1 1.672252 -1.616331 -1.176262 25 1 1.921801 0.007825 -1.804863 26 6 4.428986 -1.632341 -0.165872 27 6 3.787885 -1.133246 -1.465259 28 1 1.525061 5.396396 0.803301 29 1 3.627538 2.038313 -0.805831 30 1 0.552855 1.427501 2.112788 31 1 5.503864 -1.778057 -0.270641 32 1 3.990172 -2.593758 0.114734 33 1 4.335150 -0.254895 -1.817459 34 1 4.698080 0.316101 0.753803 35 1 4.237852 -0.927406 1.927091 36 1 3.251242 4.469013 -0.706005 37 1 0.173066 3.884282 2.216587 38 1 3.831763 -1.882188 -2.255887 39 8 -0.813136 -2.081805 -0.982153 40 8 -1.714191 -1.692070 1.302305 41 6 -0.883759 -3.299459 -0.238267 42 6 -0.988129 -2.922231 1.244996 43 1 -1.762679 -3.864330 -0.562863 44 1 0.007981 -3.894726 -0.439191 45 1 -1.533703 -3.679595 1.808913 46 1 -0.000371 -2.768843 1.679076 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 16.85943 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. Point Number 64 in FORWARD 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 19:24:45 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.338417 -0.213552 0.606157 2 6 0 2.112595 1.580133 0.660060 3 6 0 2.869718 2.436294 -0.136717 4 6 0 1.142857 2.103877 1.507472 5 6 0 2.659019 3.805422 -0.083320 6 6 0 0.932714 3.475881 1.559942 7 6 0 1.689697 4.324901 0.766067 8 8 0 1.382076 -0.926901 1.496740 9 14 0 -1.480520 -0.847841 -0.089674 10 1 0 -0.565995 0.306800 -0.077761 11 6 0 4.100251 -0.585335 0.897310 12 6 0 2.333822 -0.749820 -1.141672 13 6 0 -3.125242 -0.220601 -0.686454 14 6 0 -4.304924 -0.938361 -0.460833 15 6 0 -3.210741 0.999076 -1.360532 16 6 0 -5.529123 -0.455327 -0.899974 17 6 0 -4.433099 1.486942 -1.806321 18 6 0 -5.592871 0.758397 -1.575039 19 1 0 -4.264278 -1.879678 0.076396 20 1 0 -2.311551 1.583668 -1.533385 21 1 0 -6.435371 -1.021017 -0.715573 22 1 0 -4.482340 2.435268 -2.326879 23 1 0 -6.548637 1.137041 -1.917057 24 1 0 1.672342 -1.618416 -1.177331 25 1 0 1.916119 0.006752 -1.805079 26 6 0 4.431127 -1.629909 -0.174286 27 6 0 3.785874 -1.129808 -1.471290 28 1 0 1.524774 5.394119 0.806416 29 1 0 3.624714 2.037202 -0.805051 30 1 0 0.556398 1.424761 2.113636 31 1 0 5.506174 -1.772654 -0.281859 32 1 0 3.995423 -2.593067 0.105173 33 1 0 4.330311 -0.249621 -1.823266 34 1 0 4.698634 0.316585 0.749827 35 1 0 4.242043 -0.930448 1.920659 36 1 0 3.248117 4.467622 -0.703222 37 1 0 0.176298 3.881189 2.218602 38 1 0 3.829561 -1.877154 -2.263430 39 8 0 -0.812992 -2.078922 -0.974616 40 8 0 -1.717303 -1.687682 1.308197 41 6 0 -0.883118 -3.295967 -0.229720 42 6 0 -0.991253 -2.917934 1.253133 43 1 0 -1.760309 -3.862625 -0.555775 44 1 0 0.010107 -3.889848 -0.428067 45 1 0 -1.538424 -3.674962 1.815957 46 1 0 -0.004625 -2.764545 1.689638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808648 0.000000 3 C 2.802824 1.393234 0.000000 4 C 2.759023 1.390254 2.407469 0.000000 5 C 4.090271 2.408963 1.386275 2.779320 0.000000 6 C 4.061727 2.407440 2.776937 1.388996 2.406042 7 C 4.587370 2.779178 2.402979 2.404509 1.389569 8 O 1.488824 2.742063 4.023971 3.040223 5.149957 9 Si 3.933292 4.400868 5.450902 4.259768 6.228056 10 H 3.028881 3.056240 4.042566 2.943234 4.758266 11 C 1.824020 2.948951 3.422523 4.043555 4.724143 12 C 1.828254 2.953618 3.383554 4.071848 4.687866 13 C 5.614487 5.700060 6.580338 5.332277 7.073210 14 C 6.767407 6.984537 7.935290 6.542763 8.434600 15 C 6.010947 5.723489 6.366734 5.329151 6.630303 16 C 8.014055 8.060562 8.915411 7.540599 9.266421 17 C 7.386824 6.995558 7.551158 6.515606 7.657820 18 C 8.282973 8.065056 8.746401 7.528760 8.922067 19 H 6.830243 7.278425 8.340680 6.866863 8.959794 20 H 5.424929 4.938045 5.433526 4.631455 5.634309 21 H 8.909452 9.040247 9.943478 8.493317 10.315143 22 H 7.882999 7.290146 7.671347 6.815784 7.609854 23 H 9.336512 9.047365 9.672801 8.474743 9.760316 24 H 2.366037 3.714908 4.353993 4.619955 5.620356 25 H 2.457830 2.931048 3.097653 3.996106 4.236301 26 C 2.644729 4.046739 4.355848 5.251875 5.717645 27 C 2.692665 3.832270 3.916313 5.129842 5.249071 28 H 5.669929 3.861793 3.383358 3.385711 2.145251 29 H 2.951603 2.154522 1.084418 3.392907 2.140108 30 H 2.851693 2.135128 3.382120 1.082852 3.862017 31 H 3.640611 4.862589 4.968622 6.104730 6.265831 32 H 2.942575 4.611783 5.159476 5.671407 6.539279 33 H 3.141820 3.799101 3.491692 5.176160 4.718474 34 H 2.423285 2.879620 2.936675 4.051171 4.126275 35 H 2.421910 3.525149 4.177442 4.356925 5.380554 36 H 4.945241 3.389032 2.142524 3.860904 1.081584 37 H 4.903228 3.387205 3.858725 2.144477 3.386516 38 H 3.636703 4.842272 4.904084 6.106283 6.197961 39 O 3.988713 4.961845 5.886561 5.242319 6.890193 40 O 4.372046 5.076102 6.335275 4.753540 7.159797 41 C 4.536327 5.791576 6.852097 6.023348 7.937121 42 C 4.338083 5.497109 6.745853 5.462389 7.766215 43 H 5.609401 6.789791 7.828738 6.948706 8.862991 44 H 4.472784 5.960299 6.948548 6.399544 8.145720 45 H 5.336185 6.502465 7.784092 6.378041 8.785324 46 H 3.629235 4.941546 6.216602 5.005141 7.307725 6 7 8 9 10 6 C 0.000000 7 C 1.387118 0.000000 8 O 4.426106 5.311303 0.000000 9 Si 5.219149 6.126976 3.273747 0.000000 10 H 3.869274 4.684585 2.792141 1.472988 0.000000 11 C 5.192865 5.471600 2.804365 5.673452 4.849795 12 C 5.207531 5.459593 2.810409 3.957968 3.264550 13 C 5.931044 6.779015 5.057777 1.858679 2.682984 14 C 7.141562 8.071102 6.014498 2.850124 3.959389 15 C 5.641981 6.292681 5.741721 2.831933 3.019839 16 C 7.953673 8.816895 7.330163 4.147509 5.088174 17 C 6.639244 7.222176 7.110071 4.137126 4.397175 18 C 7.732793 8.440174 7.805507 4.658083 5.264529 19 H 7.608657 8.626835 5.899702 2.973479 4.299041 20 H 4.865635 5.367665 5.396990 2.947398 2.606953 21 H 8.926855 9.838234 8.125003 4.997228 6.051403 22 H 6.746337 7.157588 7.766313 4.979439 4.992661 23 H 8.574982 9.232105 8.877504 5.741506 6.313820 24 H 5.830230 6.253008 2.777248 3.423058 3.150502 25 H 4.932070 5.030753 3.472596 3.900013 3.038839 26 C 6.427717 6.622648 3.547290 5.963754 5.360166 27 C 6.208161 6.257281 3.824738 5.451906 4.790045 28 H 2.144289 1.082615 6.360205 6.985474 5.570808 29 H 3.861328 3.383233 4.371908 5.907508 4.591871 30 H 2.157611 3.392805 2.567609 3.764084 2.704038 31 H 7.201103 7.269375 4.570219 7.050256 6.421605 32 H 6.951883 7.321983 3.397375 5.750629 5.408256 33 H 6.071995 5.882494 4.491463 6.093355 5.227829 34 H 4.981927 5.012042 3.619903 6.343705 5.329288 35 H 5.522455 5.955354 2.891216 6.065970 5.351793 36 H 3.386230 2.146591 6.117420 7.140770 5.679004 37 H 1.081791 2.144088 5.009263 5.516966 4.312834 38 H 7.187829 7.226504 4.586071 5.829379 5.372868 39 O 6.350379 7.092417 3.500439 1.656585 2.560668 40 O 5.809333 6.932006 3.196949 1.647860 2.687815 41 C 7.235887 8.104850 3.704624 2.523850 3.619887 42 C 6.684059 7.738435 3.107449 2.515511 3.514403 43 H 8.098291 8.982505 4.765069 3.063406 4.363369 44 H 7.684878 8.469302 3.790281 3.404450 4.250465 45 H 7.570114 8.690273 4.022817 3.409897 4.515110 46 H 6.311763 7.347378 2.310213 3.002994 3.587757 11 12 13 14 15 11 C 0.000000 12 C 2.702735 0.000000 13 C 7.406017 5.503515 0.000000 14 C 8.521510 6.676229 1.399190 0.000000 15 C 7.814013 5.817964 1.396174 2.400074 0.000000 16 C 9.796528 7.872169 2.424733 1.387382 2.775301 17 C 9.188145 7.157938 2.424932 2.776483 1.389569 18 C 10.093302 8.080531 2.799503 2.404007 2.403848 19 H 8.503798 6.804057 2.152180 1.084595 3.385547 20 H 7.191944 5.213262 2.152852 3.388884 1.086355 21 H 10.667265 8.783726 3.405652 2.147214 3.859403 22 H 9.652994 7.616401 3.403873 3.859401 2.147892 23 H 11.148366 9.113701 3.882938 3.385577 3.386784 24 H 3.356506 1.092376 5.021122 6.058346 5.543403 25 H 3.524756 1.089488 5.168978 6.434408 5.240899 26 C 1.532623 2.471656 7.703712 8.768063 8.168040 27 C 2.450622 1.536716 7.014710 8.155899 7.314167 28 H 6.511161 6.495968 7.441532 8.700092 6.814482 29 H 3.162573 3.089856 7.118542 8.476533 6.936116 30 H 4.251921 4.299426 4.909398 5.987042 5.142215 31 H 2.185586 3.442279 8.779174 9.848132 9.210354 32 H 2.160893 2.777248 7.547128 8.482581 8.184167 33 H 2.750847 2.168119 7.541781 8.769143 7.657730 34 H 1.092370 3.210502 7.972735 9.170858 8.214476 35 H 1.089244 3.612729 7.847153 8.872554 8.368588 36 H 5.368445 5.315061 7.911980 9.291492 7.360687 37 H 6.090407 6.114948 6.013667 7.105545 5.708661 38 H 3.425251 2.183222 7.321224 8.384542 7.658575 39 O 5.465790 3.420067 2.980419 3.709237 3.920739 40 O 5.935312 4.826288 2.848377 3.222845 4.070766 41 C 5.783743 4.202764 3.833224 4.161788 5.014375 42 C 5.611687 4.635939 3.948609 4.223364 5.205798 43 H 6.870098 5.176364 3.891589 3.877551 5.136879 44 H 5.422702 3.970977 4.833275 5.227986 5.928315 45 H 6.494949 5.683161 4.551117 4.508468 5.893501 46 H 4.714525 4.188528 4.675010 5.143156 5.809265 16 17 18 19 20 16 C 0.000000 17 C 2.407310 0.000000 18 C 1.390289 1.389007 0.000000 19 H 2.140539 3.860991 3.384056 0.000000 20 H 3.861538 2.141218 3.383765 4.289442 0.000000 21 H 1.084110 3.389496 2.148209 2.465392 4.945613 22 H 3.389300 1.082926 2.147194 4.943890 2.463164 23 H 2.146975 2.147136 1.083437 4.277002 4.277800 24 H 7.300055 6.878611 7.654459 6.073183 5.123624 25 H 7.514277 6.519474 7.550022 6.730221 4.520363 26 C 10.055488 9.536918 10.399358 8.702603 7.591966 27 C 9.356842 8.631984 9.567495 8.231804 6.674235 28 H 9.321226 7.588720 8.821685 9.324923 5.891655 29 H 9.487594 8.138408 9.337671 8.851842 5.997950 30 H 7.046285 6.345471 7.201657 6.189392 4.642321 31 H 11.130821 10.570624 11.457196 9.777604 8.599305 32 H 9.813115 9.557211 10.295184 8.290502 7.740021 33 H 9.904707 8.933829 9.977338 8.951691 6.896327 34 H 10.388681 9.554694 10.560080 9.252615 7.480726 35 H 10.181227 9.746397 10.573440 8.755561 7.823094 36 H 10.065489 8.312783 9.627123 9.865704 6.317933 37 H 7.815543 6.571070 7.578051 7.582569 5.054246 38 H 9.563763 8.932953 9.808275 8.425262 7.086856 39 O 4.988338 5.149009 5.590897 3.613267 3.996557 40 O 4.574351 5.210951 5.414460 2.835715 4.373723 41 C 5.486696 6.161514 6.358422 3.678563 5.248886 42 C 5.593976 6.372558 6.533671 3.629791 5.456400 43 H 5.092358 6.109463 6.089440 3.256007 5.560729 44 H 6.534653 7.109960 7.369877 4.750330 6.047413 45 H 5.802414 6.938681 6.898701 3.698567 6.282437 46 H 6.523700 7.064578 7.368700 4.640064 5.883600 21 22 23 24 25 21 H 0.000000 22 H 4.284454 0.000000 23 H 2.472571 2.474456 0.000000 24 H 8.142795 7.458815 8.701967 0.000000 25 H 8.484734 6.863690 8.540620 1.759165 0.000000 26 C 10.896996 10.030414 11.456373 2.935494 3.415173 27 C 10.249722 9.044621 10.589591 2.189102 2.213406 28 H 10.336070 7.393088 9.524704 7.289217 5.999732 29 H 10.515038 8.258253 10.273457 4.160996 2.835856 30 H 7.929129 6.791772 8.173787 4.619169 4.383596 31 H 11.973035 11.029919 12.508343 3.940041 4.286604 32 H 10.580474 10.152414 11.365753 2.826919 3.838180 33 H 10.849975 9.226325 10.967367 3.058698 2.427835 34 H 11.309405 9.911873 11.588206 4.076348 3.790241 35 H 10.998413 10.270564 11.637927 4.083407 4.491034 36 H 11.130824 8.156389 10.418376 6.304577 4.784106 37 H 8.738145 6.667457 8.358156 6.634468 5.850491 38 H 10.416221 9.364225 10.812601 2.429022 2.724050 39 O 5.726902 5.972490 6.642909 2.535753 3.533801 40 O 5.176896 6.152879 6.459343 4.203848 5.075957 41 C 6.019881 7.085163 7.388963 3.200394 4.607106 42 C 6.092005 7.325364 7.574790 3.832838 5.134127 43 H 5.473251 7.085882 7.055341 4.148000 5.481693 44 H 7.060951 7.987156 8.396655 2.912701 4.551102 45 H 6.118183 7.947619 7.886254 4.847492 6.212953 46 H 7.083744 7.951126 8.429396 3.513594 4.856170 26 27 28 29 30 26 C 0.000000 27 C 1.532537 0.000000 28 H 7.664571 7.270636 0.000000 29 H 3.807345 3.240339 4.274981 0.000000 30 H 5.438669 5.459582 4.289800 4.278829 0.000000 31 H 1.089804 2.188019 8.270340 4.281194 6.360986 32 H 1.093439 2.161082 8.389935 4.733427 5.657187 33 H 2.152787 1.093173 6.829207 2.600805 5.704837 34 H 2.171264 2.803309 5.988151 2.555675 4.499572 35 H 2.216709 3.428288 6.973180 4.076461 4.378153 36 H 6.233712 5.675414 2.471299 2.461531 4.943586 37 H 7.362179 7.194055 2.470145 4.943110 2.487877 38 H 2.188042 1.089918 8.222373 4.182226 6.385526 39 O 5.323807 4.721978 8.030166 6.055119 4.867064 40 O 6.324894 6.190455 7.804791 6.846730 3.937733 41 C 5.569562 5.294642 9.076845 7.006728 5.463404 42 C 5.753150 5.782804 8.695986 7.077898 4.689848 43 H 6.592756 6.250329 9.916383 7.991782 6.359979 44 H 4.971634 4.791926 9.487371 6.952512 5.916396 45 H 6.616558 6.755143 9.625518 8.133664 5.521237 46 H 4.943430 5.199203 8.347631 6.515547 4.247917 31 32 33 34 35 31 H 0.000000 32 H 1.762169 0.000000 33 H 2.465404 3.053321 0.000000 34 H 2.466053 3.062052 2.660274 0.000000 35 H 2.675524 2.474089 3.806349 1.770428 0.000000 36 H 6.649617 7.145999 4.967697 4.631032 6.083732 37 H 8.162464 7.808219 7.117310 5.942661 6.306417 38 H 2.597801 2.479984 1.758795 3.827204 4.309640 39 O 6.364398 4.954911 5.524501 6.252214 5.937591 40 O 7.396899 5.907811 6.960439 6.744858 6.038403 41 C 6.568580 4.940282 6.244954 6.720565 6.040454 42 C 6.773804 5.127405 6.700983 6.564315 5.637648 43 H 7.566028 5.931027 7.194164 7.803098 7.124509 44 H 5.891573 4.224776 5.819106 6.408104 5.673081 45 H 7.592494 5.892431 7.708369 7.481308 6.399775 46 H 5.936291 4.305847 6.120213 5.700636 4.631573 36 37 38 39 40 36 H 0.000000 37 H 4.279840 0.000000 38 H 6.559612 8.160481 0.000000 39 O 7.708663 6.833612 4.822349 0.000000 40 O 8.160206 5.952049 6.600009 2.486379 0.000000 41 C 8.807077 7.656906 5.325256 1.428631 2.376475 42 C 8.737620 6.965872 6.057201 2.387171 1.429580 43 H 9.721064 8.450696 6.172911 2.062628 2.864720 44 H 8.967035 8.211058 4.691239 2.062925 3.293644 45 H 9.775424 7.758725 6.977734 3.295587 2.058907 46 H 8.283136 6.669207 5.578099 2.867366 2.058737 41 42 43 44 45 41 C 0.000000 42 C 1.534098 0.000000 43 H 1.094019 2.180835 0.000000 44 H 1.090819 2.184896 1.775225 0.000000 45 H 2.181252 1.090531 2.389470 2.734916 0.000000 46 H 2.176717 1.089724 3.054519 2.398165 1.788115 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): 0.3104332 0.1455074 0.1133235 Leave Link 202 at Tue Mar 13 19:24:45 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 2252.6820591967 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033601916 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.6786990051 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3745 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.95D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 5.63% GePol: Cavity surface area = 416.446 Ang**2 GePol: Cavity volume = 529.249 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090552046 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.6696438005 Hartrees. Leave Link 301 at Tue Mar 13 19:24:46 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= 50847 LenP2D= 107882. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.35D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 19:24:49 2018, MaxMem= 3087007744 cpu: 40.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 19:24:50 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000030 0.000026 -0.000154 Rot= 1.000000 0.000017 0.000028 -0.000030 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76670455701 Leave Link 401 at Tue Mar 13 19:24:59 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2212. Iteration 1 A*A^-1 deviation from orthogonality is 8.15D-15 for 2071 1504. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 9.13D-08 for 2837 2713. Iteration 2 A*A^-1 deviation from unit magnitude is 9.10D-15 for 679. Iteration 2 A*A^-1 deviation from orthogonality is 8.84D-15 for 1358 428. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 365. Iteration 2 A^-1*A deviation from orthogonality is 1.31D-15 for 1836 159. E= -1556.37846568371 DIIS: error= 4.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37846568371 IErMin= 1 ErrMin= 4.65D-04 ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=1.37D-03 OVMax= 3.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.02D-05 CP: 1.00D+00 E= -1556.37863969957 Delta-E= -0.000174015855 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37863969957 IErMin= 2 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.108D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=2.18D-04 DE=-1.74D-04 OVMax= 1.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 1.14D+00 E= -1556.37865055127 Delta-E= -0.000010851696 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37865055127 IErMin= 3 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 3.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.257D+00 0.787D+00 Coeff: -0.440D-01 0.257D+00 0.787D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=8.42D-05 DE=-1.09D-05 OVMax= 2.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.15D+00 9.75D-01 E= -1556.37865138993 Delta-E= -0.000000838666 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37865138993 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.876D-01 0.338D+00 0.749D+00 Coeff: 0.455D-03-0.876D-01 0.338D+00 0.749D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=4.47D-05 DE=-8.39D-07 OVMax= 1.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.56D-07 CP: 1.00D+00 1.15D+00 1.12D+00 8.16D-01 E= -1556.37865163390 Delta-E= -0.000000243968 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37865163390 IErMin= 5 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.581D-01 0.100D+00 0.336D+00 0.619D+00 Coeff: 0.317D-02-0.581D-01 0.100D+00 0.336D+00 0.619D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.97D-05 DE=-2.44D-07 OVMax= 2.91D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.15D+00 1.13D+00 8.93D-01 6.81D-01 E= -1556.37865165018 Delta-E= -0.000000016276 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37865165018 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.148D-01-0.908D-03 0.512D-01 0.281D+00 0.682D+00 Coeff: 0.137D-02-0.148D-01-0.908D-03 0.512D-01 0.281D+00 0.682D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=6.91D-06 DE=-1.63D-08 OVMax= 8.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 1.15D+00 1.14D+00 8.93D-01 7.87D-01 CP: 8.11D-01 E= -1556.37865165239 Delta-E= -0.000000002218 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37865165239 IErMin= 7 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03 0.383D-03-0.101D-01-0.133D-01 0.407D-01 0.236D+00 Coeff-Com: 0.746D+00 Coeff: 0.191D-03 0.383D-03-0.101D-01-0.133D-01 0.407D-01 0.236D+00 Coeff: 0.746D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=2.03D-06 DE=-2.22D-09 OVMax= 2.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.15D+00 1.14D+00 8.98D-01 7.88D-01 CP: 8.76D-01 8.87D-01 E= -1556.37865165258 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37865165258 IErMin= 8 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-04 0.217D-02-0.558D-02-0.141D-01-0.130D-01 0.436D-01 Coeff-Com: 0.410D+00 0.577D+00 Coeff: -0.693D-04 0.217D-02-0.558D-02-0.141D-01-0.130D-01 0.436D-01 Coeff: 0.410D+00 0.577D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=1.03D-06 DE=-1.87D-10 OVMax= 9.58D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 5.10D-09 CP: 1.00D+00 1.15D+00 1.14D+00 8.97D-01 7.95D-01 CP: 8.81D-01 9.89D-01 7.31D-01 E= -1556.37865165254 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37865165258 IErMin= 9 ErrMin= 2.61D-08 ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 3.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-04 0.838D-03-0.157D-02-0.477D-02-0.733D-02 0.325D-02 Coeff-Com: 0.111D+00 0.214D+00 0.685D+00 Coeff: -0.392D-04 0.838D-03-0.157D-02-0.477D-02-0.733D-02 0.325D-02 Coeff: 0.111D+00 0.214D+00 0.685D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.96D-09 MaxDP=2.01D-07 DE= 3.77D-11 OVMax= 2.07D-07 Error on total polarization charges = 0.01621 SCF Done: E(RM062X) = -1556.37865165 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0036 KE= 1.550736339606D+03 PE=-8.164119197732D+03 EE= 2.804334562673D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 (included in total energy above) Leave Link 502 at Tue Mar 13 19:45:02 2018, MaxMem= 3087007744 cpu: 14354.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 19:45:02 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 0.54599429D+02 Leave Link 801 at Tue Mar 13 19:45:02 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 19:45:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 19:45:03 2018, MaxMem= 3087007744 cpu: 4.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 19:45:03 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 19:45:03 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= 50847 LenP2D= 107882. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 278 Leave Link 701 at Tue Mar 13 19:45:29 2018, MaxMem= 3087007744 cpu: 305.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 19:45:29 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 Tue Mar 13 19:50:44 2018, MaxMem= 3087007744 cpu: 3765.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.40503632D+00 6.20412283D-01-1.01042586D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000036984 -0.000118576 -0.000040743 2 6 0.000057206 -0.000393776 -0.000001672 3 6 0.000050199 0.000362394 -0.000089887 4 6 -0.000231411 0.000220032 0.000266060 5 6 0.000195353 -0.000386118 -0.000158085 6 6 -0.000108556 -0.000447405 0.000211585 7 6 -0.000082352 0.000367615 0.000082798 8 8 0.000065909 -0.000035373 -0.000023361 9 14 -0.000065360 0.000060955 0.000225609 10 1 0.000017349 0.000017649 0.000007775 11 6 0.000016232 -0.000024830 -0.000067353 12 6 0.000005783 0.000009439 -0.000003913 13 6 -0.000599009 -0.000277903 0.000016527 14 6 0.000274532 0.000224053 -0.000248457 15 6 -0.000027691 0.000185735 0.000059223 16 6 -0.000176599 -0.000355106 -0.000202855 17 6 -0.000523072 -0.000399373 0.000095959 18 6 0.000482300 0.000370884 -0.000287890 19 1 0.000090314 0.000121803 -0.000055393 20 1 -0.000512886 -0.000340851 0.000051550 21 1 0.000740160 0.000468430 -0.000076907 22 1 -0.000075228 -0.000092765 0.000039335 23 1 0.000367327 -0.000006211 0.000087091 24 1 -0.000017849 -0.000025539 0.000000872 25 1 -0.000009933 0.000015829 -0.000008461 26 6 0.000038355 0.000038670 -0.000135276 27 6 -0.000018725 0.000059192 -0.000059097 28 1 0.000003273 0.000003723 -0.000002788 29 1 0.000364016 -0.000103863 -0.000397350 30 1 -0.000235851 -0.000189961 0.000271845 31 1 -0.000039898 0.000008426 0.000003268 32 1 0.000007773 0.000013827 -0.000011698 33 1 -0.000002698 -0.000001843 0.000010380 34 1 0.000005128 0.000012188 0.000001857 35 1 -0.000005151 0.000006655 -0.000024711 36 1 0.000334381 0.000281696 -0.000402544 37 1 -0.000352134 0.000100963 0.000372680 38 1 -0.000001451 0.000000643 0.000005408 39 8 0.000016621 0.000052215 0.000126465 40 8 -0.000054282 0.000081610 0.000123529 41 6 0.000016495 0.000047832 0.000118905 42 6 -0.000047385 0.000065828 0.000115604 43 1 0.000000488 -0.000002196 0.000000279 44 1 -0.000001633 0.000004297 0.000001128 45 1 0.000000231 -0.000000643 0.000000910 46 1 0.000002746 -0.000000253 0.000001801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740160 RMS 0.000199302 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 19:50:44 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 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 2.338417 -0.213552 0.606157 2 6 2.112595 1.580133 0.660060 3 6 2.869718 2.436294 -0.136717 4 6 1.142857 2.103877 1.507472 5 6 2.659019 3.805422 -0.083320 6 6 0.932714 3.475881 1.559942 7 6 1.689697 4.324901 0.766067 8 8 1.382076 -0.926901 1.496740 9 14 -1.480520 -0.847841 -0.089674 10 1 -0.565995 0.306800 -0.077761 11 6 4.100251 -0.585335 0.897310 12 6 2.333822 -0.749820 -1.141672 13 6 -3.125242 -0.220601 -0.686454 14 6 -4.304924 -0.938361 -0.460833 15 6 -3.210741 0.999076 -1.360532 16 6 -5.529123 -0.455327 -0.899974 17 6 -4.433099 1.486942 -1.806321 18 6 -5.592871 0.758397 -1.575039 19 1 -4.264278 -1.879678 0.076396 20 1 -2.311551 1.583668 -1.533385 21 1 -6.435371 -1.021017 -0.715573 22 1 -4.482340 2.435268 -2.326879 23 1 -6.548637 1.137041 -1.917057 24 1 1.672342 -1.618416 -1.177331 25 1 1.916119 0.006752 -1.805079 26 6 4.431127 -1.629909 -0.174286 27 6 3.785874 -1.129808 -1.471290 28 1 1.524774 5.394119 0.806416 29 1 3.624714 2.037202 -0.805051 30 1 0.556398 1.424761 2.113636 31 1 5.506174 -1.772654 -0.281859 32 1 3.995423 -2.593067 0.105173 33 1 4.330311 -0.249621 -1.823266 34 1 4.698634 0.316585 0.749827 35 1 4.242043 -0.930448 1.920659 36 1 3.248117 4.467622 -0.703222 37 1 0.176298 3.881189 2.218602 38 1 3.829561 -1.877154 -2.263430 39 8 -0.812992 -2.078922 -0.974616 40 8 -1.717303 -1.687682 1.308197 41 6 -0.883118 -3.295967 -0.229720 42 6 -0.991253 -2.917934 1.253133 43 1 -1.760309 -3.862625 -0.555775 44 1 0.010107 -3.889848 -0.428067 45 1 -1.538424 -3.674962 1.815957 46 1 -0.004625 -2.764545 1.689638 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26636 NET REACTION COORDINATE UP TO THIS POINT = 17.12578 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. Point Number 65 in FORWARD 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 19:50:44 2018, MaxMem= 3087007744 cpu: 5.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.339135 -0.215412 0.605463 2 6 0 2.113017 1.578188 0.660820 3 6 0 2.864165 2.435035 -0.143472 4 6 0 1.148619 2.100993 1.517228 5 6 0 2.652769 3.804020 -0.088788 6 6 0 0.938104 3.472876 1.571704 7 6 0 1.689022 4.322625 0.770222 8 8 0 1.384418 -0.929326 1.497229 9 14 0 -1.482166 -0.845594 -0.086021 10 1 0 -0.569180 0.310502 -0.070577 11 6 0 4.101864 -0.586243 0.893018 12 6 0 2.331741 -0.750263 -1.142666 13 6 0 -3.125952 -0.221585 -0.689684 14 6 0 -4.303788 -0.940381 -0.468495 15 6 0 -3.211920 0.998791 -1.361886 16 6 0 -5.526283 -0.457359 -0.909713 17 6 0 -4.432764 1.486222 -1.810341 18 6 0 -5.590243 0.757658 -1.582100 19 1 0 -4.262883 -1.882477 0.066826 20 1 0 -2.314430 1.583419 -1.532410 21 1 0 -6.430294 -1.021921 -0.726352 22 1 0 -4.482250 2.435202 -2.329287 23 1 0 -6.544202 1.137047 -1.924812 24 1 0 1.673095 -1.621200 -1.177027 25 1 0 1.909285 0.005273 -1.804475 26 6 0 4.433274 -1.627133 -0.182076 27 6 0 3.784084 -1.125385 -1.476404 28 1 0 1.523649 5.391725 0.811874 29 1 0 3.613599 2.036406 -0.821310 30 1 0 0.567400 1.420964 2.129654 31 1 0 5.508484 -1.766419 -0.292612 32 1 0 4.001028 -2.592414 0.095344 33 1 0 4.325327 -0.242786 -1.827398 34 1 0 4.698509 0.317158 0.747131 35 1 0 4.245864 -0.934137 1.915081 36 1 0 3.235582 4.466926 -0.717236 37 1 0 0.187027 3.877497 2.239682 38 1 0 3.828064 -1.870468 -2.270719 39 8 0 -0.811583 -2.077074 -0.967987 40 8 0 -1.721267 -1.683525 1.312577 41 6 0 -0.881263 -3.293102 -0.221388 42 6 0 -0.994740 -2.913650 1.260875 43 1 0 -1.756154 -3.862223 -0.549280 44 1 0 0.014057 -3.885180 -0.415786 45 1 0 -1.543904 -3.670196 1.822475 46 1 0 -0.009776 -2.759701 1.700955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808644 0.000000 3 C 2.803823 1.394739 0.000000 4 C 2.759416 1.391697 2.410934 0.000000 5 C 4.090987 2.409891 1.386289 2.782455 0.000000 6 C 4.062016 2.408313 2.780045 1.389009 2.409765 7 C 4.587327 2.779150 2.403912 2.405349 1.391279 8 O 1.488760 2.741909 4.024982 3.039545 5.150605 9 Si 3.934161 4.399753 5.445770 4.263075 6.222266 10 H 3.031817 3.055512 4.038170 2.945813 4.752469 11 C 1.824121 2.948591 3.425541 4.041353 4.726333 12 C 1.828134 2.953318 3.380530 4.074859 4.685638 13 C 5.616460 5.701740 6.575521 5.341983 7.068252 14 C 6.768116 6.985264 7.929603 6.551472 8.428950 15 C 6.013233 5.725556 6.361300 5.340266 6.624550 16 C 8.013682 8.060331 8.908012 7.549140 9.259059 17 C 7.388524 6.997310 7.544791 6.527058 7.651190 18 C 8.282955 8.064997 8.738436 7.538079 8.913897 19 H 6.830511 7.278814 8.335463 6.874303 8.954703 20 H 5.427887 4.940908 5.428834 4.643369 5.629226 21 H 8.906575 9.037310 9.933642 8.498597 10.305252 22 H 7.884783 7.291965 7.664698 6.827448 7.602762 23 H 9.335155 9.045857 9.663090 8.482707 9.750282 24 H 2.365823 3.715817 4.352002 4.624803 5.619344 25 H 2.457900 2.931424 3.094264 4.000545 4.234008 26 C 2.645485 4.045757 4.354860 5.251239 5.716321 27 C 2.692600 3.830078 3.911464 5.130012 5.244462 28 H 5.669886 3.861766 3.384033 3.386309 2.146372 29 H 2.954763 2.158339 1.086289 3.398391 2.141084 30 H 2.853057 2.138019 3.386823 1.084122 3.866420 31 H 3.641007 4.860517 4.966576 6.102525 6.263101 32 H 2.944868 4.612837 5.159916 5.673276 6.539577 33 H 3.140783 3.794930 3.484441 5.174099 4.711354 34 H 2.422879 2.877919 2.939965 4.046831 4.128198 35 H 2.422247 3.526185 4.183067 4.354679 5.385496 36 H 4.947468 3.391755 2.143768 3.865991 1.083542 37 H 4.904503 3.389552 3.863571 2.145359 3.392205 38 H 3.637107 4.840304 4.898127 6.107412 6.192088 39 O 3.983536 4.956534 5.877931 5.241653 6.882005 40 O 4.375184 5.075952 6.333151 4.754020 7.156058 41 C 4.530654 5.785626 6.844403 6.019922 7.929446 42 C 4.338753 5.494982 6.743276 5.459519 7.762281 43 H 5.603932 6.784755 7.820964 6.947525 8.855616 44 H 4.462750 5.950891 6.938472 6.392029 8.135940 45 H 5.338038 6.501388 7.782664 6.375694 8.782306 46 H 3.631927 4.940182 6.216648 5.000197 7.305802 6 7 8 9 10 6 C 0.000000 7 C 1.388641 0.000000 8 O 4.425396 5.310773 0.000000 9 Si 5.220626 6.123730 3.275820 0.000000 10 H 3.869057 4.680123 2.794948 1.473206 0.000000 11 C 5.190996 5.471185 2.804869 5.675136 4.852970 12 C 5.210079 5.459526 2.810433 3.958721 3.269548 13 C 5.939652 6.779760 5.062304 1.858986 2.683932 14 C 7.149593 8.071395 6.018295 2.849004 3.958578 15 C 5.652411 6.293885 5.746173 2.832250 3.020810 16 C 7.961939 8.816522 7.333070 4.145369 5.085925 17 C 6.650657 7.223625 7.114387 4.137230 4.397315 18 C 7.741977 8.439793 7.808590 4.656712 5.262672 19 H 7.615427 8.626890 5.903097 2.971680 4.297846 20 H 4.876940 5.369636 5.401303 2.946999 2.608289 21 H 8.931828 9.834999 8.125430 4.992503 6.046325 22 H 6.758308 7.159185 7.770461 4.979595 4.992818 23 H 8.582926 9.230227 8.879374 5.739009 6.310487 24 H 5.834838 6.254685 2.777349 3.427466 3.159668 25 H 4.936197 5.031611 3.471341 3.896023 3.040125 26 C 6.426667 6.620983 3.550003 5.967617 5.365763 27 C 6.207621 6.254392 3.826138 5.453882 4.794688 28 H 2.145271 1.082616 6.359621 6.981782 5.565742 29 H 3.866295 3.385819 4.374980 5.900288 4.586719 30 H 2.158489 3.394956 2.567361 3.774549 2.714030 31 H 7.198212 7.265972 4.572983 7.054061 6.426577 32 H 6.953336 7.322472 3.402615 5.757576 5.416757 33 H 6.069046 5.877135 4.491484 6.092843 5.229603 34 H 4.977863 5.010121 3.619333 6.344042 5.330782 35 H 5.520955 5.956651 2.891798 6.068161 5.355055 36 H 3.392018 2.150628 6.119658 7.132913 5.671882 37 H 1.083527 2.147892 5.009045 5.522924 4.316550 38 H 7.188005 7.223381 4.588528 5.832822 5.378942 39 O 6.349281 7.087351 3.495288 1.656529 2.562152 40 O 5.807571 6.928063 3.201280 1.647840 2.686366 41 C 7.232132 8.098701 3.697890 2.523828 3.620235 42 C 6.679837 7.733498 3.107056 2.515665 3.514117 43 H 8.096991 8.977865 4.759546 3.064266 4.364595 44 H 7.677563 8.460508 3.778172 3.403897 4.250069 45 H 7.566157 8.685864 4.024080 3.409479 4.514386 46 H 6.305568 7.342446 2.309881 3.004167 3.588510 11 12 13 14 15 11 C 0.000000 12 C 2.702637 0.000000 13 C 7.408052 5.501918 0.000000 14 C 8.522565 6.672398 1.397458 0.000000 15 C 7.815904 5.817166 1.395910 2.398064 0.000000 16 C 9.796309 7.866931 2.421899 1.386535 2.771482 17 C 9.189295 7.155849 2.424920 2.775894 1.388942 18 C 10.093028 8.076185 2.797866 2.403834 2.400637 19 H 8.504811 6.799548 2.150229 1.084337 3.383408 20 H 7.194370 5.213912 2.150998 3.385118 1.084600 21 H 10.664826 8.776125 3.400082 2.143634 3.852935 22 H 9.653983 7.614836 3.403874 3.858621 2.147761 23 H 11.146686 9.108021 3.880187 3.384674 3.382322 24 H 3.354868 1.092486 5.022676 6.057116 5.546341 25 H 3.526153 1.089630 5.162154 6.425059 5.235428 26 C 1.532681 2.471452 7.705525 8.768689 8.169236 27 C 2.450677 1.536684 7.013157 8.152532 7.312271 28 H 6.510750 6.495941 7.441956 8.700225 6.815329 29 H 3.171058 3.084146 7.108966 8.465858 6.925069 30 H 4.248598 4.305253 4.928233 6.004564 5.162591 31 H 2.185661 3.441927 8.780527 9.848550 9.210601 32 H 2.161290 2.777177 7.551883 8.486288 8.188217 33 H 2.751102 2.168127 7.537665 8.763268 7.652994 34 H 1.092428 3.211279 7.973510 9.170632 8.215076 35 H 1.089210 3.612132 7.850873 8.875698 8.372172 36 H 5.373814 5.311966 7.902658 9.281322 7.349409 37 H 6.088056 6.120150 6.029883 7.121347 5.728096 38 H 3.425410 2.183197 7.319619 8.380936 7.656370 39 O 5.461490 3.416347 2.979361 3.706353 3.921444 40 O 5.940448 4.829708 2.849466 3.223956 4.070580 41 C 5.779320 4.199784 3.833033 4.160533 5.015281 42 C 5.614937 4.639260 3.948919 4.223068 5.205954 43 H 6.865031 5.171778 3.892338 3.877386 5.138972 44 H 5.413513 3.965819 4.832867 5.226701 5.929183 45 H 6.499951 5.686712 4.550465 4.507481 5.892527 46 H 4.720409 4.196036 4.676295 5.143440 5.810420 16 17 18 19 20 16 C 0.000000 17 C 2.405083 0.000000 18 C 1.390130 1.386600 0.000000 19 H 2.140273 3.860150 3.383955 0.000000 20 H 3.855973 2.138698 3.378654 4.285611 0.000000 21 H 1.081474 3.384662 2.145900 2.463201 4.937394 22 H 3.387050 1.082735 2.144783 4.942857 2.461705 23 H 2.146792 2.143175 1.082324 4.276513 4.271323 24 H 7.297741 6.880310 7.653700 6.070525 5.127985 25 H 7.503486 6.512667 7.540455 6.720196 4.517116 26 C 10.054382 9.536816 10.397989 8.703464 7.593586 27 C 9.351488 8.628360 9.562167 8.228513 6.673277 28 H 9.320793 7.589981 8.821176 9.324863 5.893192 29 H 9.474394 8.125568 9.323343 8.842252 5.987687 30 H 7.063910 6.366275 7.220364 6.204806 4.662837 31 H 11.129264 10.569370 11.454932 9.778664 8.599796 32 H 9.815205 9.560113 10.297052 8.294399 7.744170 33 H 9.896586 8.927145 9.968931 8.946174 6.892635 34 H 10.387078 9.554450 10.558304 9.252446 7.482048 35 H 10.183400 9.749641 10.575512 8.758663 7.826924 36 H 10.052657 8.299578 9.612588 9.856808 6.307278 37 H 7.832725 6.592674 7.597122 7.596072 5.074323 38 H 9.557878 8.928639 9.802334 8.421858 7.085526 39 O 4.985506 5.149717 5.590029 3.608349 3.997040 40 O 4.573861 5.210771 5.413641 2.837479 4.372496 41 C 5.485567 6.162781 6.358827 3.675362 5.249114 42 C 5.592826 6.372696 6.532967 3.629026 5.455974 43 H 5.092826 6.112313 6.091818 3.253101 5.561765 44 H 6.533704 7.111327 7.370510 4.747205 6.047667 45 H 5.800561 6.937688 6.897092 3.697443 6.280878 46 H 6.522899 7.065401 7.368302 4.639916 5.884621 21 22 23 24 25 21 H 0.000000 22 H 4.279716 0.000000 23 H 2.471926 2.469909 0.000000 24 H 8.138007 7.461258 8.700062 0.000000 25 H 8.471485 6.857966 8.529762 1.759231 0.000000 26 C 10.894017 10.029937 11.453505 2.934033 3.415764 27 C 10.242402 9.040877 10.582682 2.189003 2.213795 28 H 10.332773 7.394507 9.522707 7.291034 6.000654 29 H 10.499627 8.244744 10.257070 4.155740 2.827861 30 H 7.943058 6.812474 8.191104 4.627252 4.391151 31 H 11.969829 11.027983 12.504456 3.938716 4.287056 32 H 10.580837 10.154888 11.366256 2.825147 3.838317 33 H 10.839868 9.219377 10.957193 3.058977 2.428851 34 H 11.305509 9.911447 11.584906 4.075873 3.793116 35 H 10.998419 10.273611 11.638733 4.080726 4.491902 36 H 11.115605 8.141962 10.401466 6.302226 4.779906 37 H 8.751605 6.690130 8.376307 6.642136 5.857943 38 H 10.408603 9.359676 10.805031 2.429443 2.723509 39 O 5.722032 5.973907 6.641461 2.534787 3.526897 40 O 5.173962 6.152245 6.457322 4.209953 5.074344 41 C 6.017059 7.086876 7.388961 3.198945 4.601370 42 C 6.088757 7.325449 7.573194 3.838116 5.133210 43 H 5.472316 7.089258 7.057633 4.144394 5.474348 44 H 7.058638 7.989086 8.397064 2.908178 4.544885 45 H 6.114465 7.946501 7.883826 4.852265 6.211953 46 H 7.080590 7.951911 8.427903 3.522927 4.859621 26 27 28 29 30 26 C 0.000000 27 C 1.532476 0.000000 28 H 7.662782 7.267634 0.000000 29 H 3.808150 3.233440 4.277072 0.000000 30 H 5.438748 5.462106 4.291608 4.285592 0.000000 31 H 1.089814 2.187657 8.266669 4.281540 6.359331 32 H 1.093419 2.160933 8.390309 4.734589 5.659984 33 H 2.152941 1.093216 6.823699 2.591040 5.705116 34 H 2.171185 2.803785 5.986248 2.567655 4.493976 35 H 2.216626 3.428117 6.974528 4.087997 4.373059 36 H 6.233653 5.670197 2.474701 2.461942 4.949936 37 H 7.361826 7.195620 2.473475 4.949817 2.488242 38 H 2.188132 1.089964 8.219012 4.172583 6.389738 39 O 5.322464 4.720631 8.025220 6.043548 4.871678 40 O 6.333683 6.196679 7.799958 6.844865 3.942520 41 C 5.569677 5.295236 9.070692 6.997668 5.463373 42 C 5.761993 5.790315 8.690405 7.076394 4.688703 43 H 6.590864 6.248526 9.911881 7.981358 6.362991 44 H 4.968186 4.791084 9.478765 6.941638 5.911059 45 H 6.627140 6.763588 9.620271 8.133557 5.520133 46 H 4.956733 5.211523 8.341918 6.518689 4.242036 31 32 33 34 35 31 H 0.000000 32 H 1.762158 0.000000 33 H 2.465134 3.053336 0.000000 34 H 2.465444 3.062174 2.661015 0.000000 35 H 2.675968 2.474120 3.806630 1.770517 0.000000 36 H 6.648382 7.147061 4.959980 4.637360 6.092721 37 H 8.159914 7.810540 7.116418 5.937777 6.303281 38 H 2.597604 2.479794 1.758736 3.827637 4.309547 39 O 6.363637 4.955550 5.521869 6.247807 5.932635 40 O 7.406268 5.920506 6.963941 6.748036 6.044109 41 C 6.569985 4.942474 6.244380 6.716090 6.034621 42 C 6.783906 5.139976 6.706270 6.566212 5.640070 43 H 7.565265 5.930692 7.191545 7.798114 7.118356 44 H 5.890080 4.222373 5.817795 6.399696 5.661253 45 H 7.604876 5.906849 7.714699 7.484857 6.404375 46 H 5.950807 4.323484 6.130028 5.704803 4.635623 36 37 38 39 40 36 H 0.000000 37 H 4.287712 0.000000 38 H 6.551864 8.163332 0.000000 39 O 7.698464 6.836906 4.823497 0.000000 40 O 8.155891 5.951981 6.608331 2.486640 0.000000 41 C 8.798427 7.656083 5.329297 1.428633 2.376845 42 C 8.733926 6.962350 6.067934 2.387725 1.429588 43 H 9.711867 8.453255 6.173649 2.062593 2.866086 44 H 8.956940 8.206131 4.695369 2.062973 3.293307 45 H 9.772737 7.754860 6.989371 3.295605 2.058717 46 H 8.282761 6.661933 5.594099 2.869168 2.058688 41 42 43 44 45 41 C 0.000000 42 C 1.534263 0.000000 43 H 1.094005 2.180872 0.000000 44 H 1.090846 2.184658 1.775386 0.000000 45 H 2.181437 1.090567 2.388963 2.735557 0.000000 46 H 2.177018 1.089737 3.054333 2.397470 1.788105 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): 0.3104181 0.1454442 0.1133941 Leave Link 202 at Tue Mar 13 19:50:45 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 2252.6673157319 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033590558 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.6639566761 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3745 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 = 213 GePol: Fraction of low-weight points (<1% of avg) = 5.69% GePol: Cavity surface area = 416.401 Ang**2 GePol: Cavity volume = 529.229 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090522725 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.6549044036 Hartrees. Leave Link 301 at Tue Mar 13 19:50:46 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= 50847 LenP2D= 107881. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.43D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 19:50:49 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 19:50:49 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 0.000090 -0.000060 Rot= 1.000000 0.000013 -0.000012 -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= -1555.76668602230 Leave Link 401 at Tue Mar 13 19:50:59 2018, MaxMem= 3087007744 cpu: 115.1 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3074. Iteration 1 A*A^-1 deviation from orthogonality is 7.84D-15 for 2149 692. Iteration 1 A^-1*A deviation from unit magnitude is 1.33D-14 for 2182. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-10 for 2928 2875. Iteration 2 A*A^-1 deviation from unit magnitude is 1.31D-14 for 2182. Iteration 2 A*A^-1 deviation from orthogonality is 1.08D-14 for 2008 122. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 2268. Iteration 2 A^-1*A deviation from orthogonality is 1.19D-15 for 1815 360. E= -1556.37848632340 DIIS: error= 5.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37848632340 IErMin= 1 ErrMin= 5.32D-04 ErrMax= 5.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=1.05D-03 OVMax= 2.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -1556.37866878249 Delta-E= -0.000182459095 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37866878249 IErMin= 2 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-06 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: -0.791D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.790D-01 0.108D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=2.02D-04 DE=-1.82D-04 OVMax= 8.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 1.00D+00 1.11D+00 E= -1556.37867934305 Delta-E= -0.000010560551 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37867934305 IErMin= 3 ErrMin= 3.50D-05 ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 4.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.364D+00 0.686D+00 Coeff: -0.495D-01 0.364D+00 0.686D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.03D-04 DE=-1.06D-05 OVMax= 2.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.12D+00 8.90D-01 E= -1556.37868088692 Delta-E= -0.000001543870 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37868088692 IErMin= 4 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-02-0.455D-01 0.285D+00 0.766D+00 Coeff: -0.581D-02-0.455D-01 0.285D+00 0.766D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.68D-07 MaxDP=1.05D-04 DE=-1.54D-06 OVMax= 1.14D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.02D-07 CP: 1.00D+00 1.12D+00 1.02D+00 7.93D-01 E= -1556.37868119374 Delta-E= -0.000000306820 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37868119374 IErMin= 5 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-08 BMatP= 3.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.611D-01 0.819D-01 0.400D+00 0.578D+00 Coeff: 0.186D-02-0.611D-01 0.819D-01 0.400D+00 0.578D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=5.29D-05 DE=-3.07D-07 OVMax= 4.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.12D+00 1.04D+00 9.10D-01 6.40D-01 E= -1556.37868124052 Delta-E= -0.000000046779 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37868124052 IErMin= 6 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 5.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.181D-01-0.349D-02 0.598D-01 0.217D+00 0.743D+00 Coeff: 0.136D-02-0.181D-01-0.349D-02 0.598D-01 0.217D+00 0.743D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=7.28D-06 DE=-4.68D-08 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 1.00D+00 1.13D+00 1.05D+00 9.11D-01 7.10D-01 CP: 8.98D-01 E= -1556.37868124338 Delta-E= -0.000000002868 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37868124338 IErMin= 7 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.236D-02-0.778D-02-0.654D-02 0.407D-01 0.285D+00 Coeff-Com: 0.691D+00 Coeff: 0.394D-03-0.236D-02-0.778D-02-0.654D-02 0.407D-01 0.285D+00 Coeff: 0.691D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=1.37D-06 DE=-2.87D-09 OVMax= 5.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.12D+00 1.05D+00 9.15D-01 7.14D-01 CP: 9.54D-01 9.12D-01 E= -1556.37868124360 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37868124360 IErMin= 8 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-04 0.194D-02-0.343D-02-0.137D-01-0.159D-01 0.177D-01 Coeff-Com: 0.342D+00 0.672D+00 Coeff: -0.286D-04 0.194D-02-0.343D-02-0.137D-01-0.159D-01 0.177D-01 Coeff: 0.342D+00 0.672D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=9.73D-09 MaxDP=5.63D-07 DE=-2.13D-10 OVMax= 2.15D-06 Error on total polarization charges = 0.01621 SCF Done: E(RM062X) = -1556.37868124 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0036 KE= 1.550733396334D+03 PE=-8.164090118293D+03 EE= 2.804323136312D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 (included in total energy above) Leave Link 502 at Tue Mar 13 20:09:14 2018, MaxMem= 3087007744 cpu: 13064.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 20:09:14 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 0.53786228D+02 Leave Link 801 at Tue Mar 13 20:09:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 20:09:15 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 20:09:15 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 20:09:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 20:09:15 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= 50847 LenP2D= 107881. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 277 Leave Link 701 at Tue Mar 13 20:09:41 2018, MaxMem= 3087007744 cpu: 303.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 20:09:41 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 20:14:55 2018, MaxMem= 3087007744 cpu: 3764.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.40324153D+00 6.22358205D-01-1.01154298D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000057265 -0.000060602 -0.000123065 2 6 -0.000079088 0.000382437 0.000014953 3 6 -0.000117480 -0.000490419 -0.000120403 4 6 0.000398196 -0.000390037 -0.000084901 5 6 -0.000358601 0.000475275 0.000048419 6 6 0.000174095 0.000443398 0.000095389 7 6 0.000114681 -0.000489055 -0.000007824 8 8 0.000052653 -0.000106738 0.000033136 9 14 -0.000059808 0.000171379 0.000139361 10 1 -0.000019822 -0.000042936 -0.000037600 11 6 0.000066320 -0.000027720 -0.000099984 12 6 -0.000070258 -0.000013982 -0.000075265 13 6 0.000664804 0.000365550 0.000005202 14 6 -0.000144688 -0.000416390 -0.000032188 15 6 0.000069258 -0.000220489 0.000065955 16 6 0.000233514 0.000361808 -0.000246108 17 6 0.000521568 0.000531474 -0.000114262 18 6 -0.000467470 -0.000592604 -0.000038668 19 1 -0.000065436 -0.000043689 0.000060915 20 1 0.000519116 0.000309547 -0.000054291 21 1 -0.000834116 -0.000495421 0.000087314 22 1 0.000053102 0.000035514 -0.000033906 23 1 -0.000448359 0.000050957 -0.000073775 24 1 0.000025447 0.000034155 0.000000793 25 1 0.000041334 -0.000043950 0.000039521 26 6 0.000059839 0.000065365 -0.000179159 27 6 -0.000074659 0.000099486 -0.000140854 28 1 0.000001262 0.000001939 -0.000006864 29 1 -0.000503679 0.000173991 0.000563896 30 1 0.000281504 0.000258067 -0.000354268 31 1 -0.000039607 0.000000647 0.000039434 32 1 -0.000001362 0.000024809 0.000014331 33 1 0.000000134 -0.000032392 0.000031402 34 1 -0.000006700 -0.000019106 0.000018561 35 1 -0.000010198 0.000016118 0.000000887 36 1 -0.000431240 -0.000395288 0.000558444 37 1 0.000478703 -0.000153060 -0.000532603 38 1 -0.000001089 0.000004669 0.000038377 39 8 0.000028289 0.000038329 0.000192441 40 8 -0.000111895 0.000098303 0.000092073 41 6 0.000063731 0.000034287 0.000183933 42 6 -0.000049449 0.000081749 0.000150276 43 1 0.000011506 -0.000004561 -0.000016642 44 1 -0.000029546 0.000002807 -0.000025169 45 1 0.000019682 -0.000012621 -0.000030176 46 1 -0.000011454 -0.000011000 -0.000047040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834116 RMS 0.000237131 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 20:14:55 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 2.339135 -0.215412 0.605463 2 6 2.113017 1.578188 0.660820 3 6 2.864165 2.435035 -0.143472 4 6 1.148619 2.100993 1.517228 5 6 2.652769 3.804020 -0.088788 6 6 0.938104 3.472876 1.571704 7 6 1.689022 4.322625 0.770222 8 8 1.384418 -0.929326 1.497229 9 14 -1.482166 -0.845594 -0.086021 10 1 -0.569180 0.310502 -0.070577 11 6 4.101864 -0.586243 0.893018 12 6 2.331741 -0.750263 -1.142666 13 6 -3.125952 -0.221585 -0.689684 14 6 -4.303788 -0.940381 -0.468495 15 6 -3.211920 0.998791 -1.361886 16 6 -5.526283 -0.457359 -0.909713 17 6 -4.432764 1.486222 -1.810341 18 6 -5.590243 0.757658 -1.582100 19 1 -4.262883 -1.882477 0.066826 20 1 -2.314430 1.583419 -1.532410 21 1 -6.430294 -1.021921 -0.726352 22 1 -4.482250 2.435202 -2.329287 23 1 -6.544202 1.137047 -1.924812 24 1 1.673095 -1.621200 -1.177027 25 1 1.909285 0.005273 -1.804475 26 6 4.433274 -1.627133 -0.182076 27 6 3.784084 -1.125385 -1.476404 28 1 1.523649 5.391725 0.811874 29 1 3.613599 2.036406 -0.821310 30 1 0.567400 1.420964 2.129654 31 1 5.508484 -1.766419 -0.292612 32 1 4.001028 -2.592414 0.095344 33 1 4.325327 -0.242786 -1.827398 34 1 4.698509 0.317158 0.747131 35 1 4.245864 -0.934137 1.915081 36 1 3.235582 4.466926 -0.717236 37 1 0.187027 3.877497 2.239682 38 1 3.828064 -1.870468 -2.270719 39 8 -0.811583 -2.077074 -0.967987 40 8 -1.721267 -1.683525 1.312577 41 6 -0.881263 -3.293102 -0.221388 42 6 -0.994740 -2.913650 1.260875 43 1 -1.756154 -3.862223 -0.549280 44 1 0.014057 -3.885180 -0.415786 45 1 -1.543904 -3.670196 1.822475 46 1 -0.009776 -2.759701 1.700955 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25837 NET REACTION COORDINATE UP TO THIS POINT = 17.38415 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. Point Number 66 in FORWARD 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 Tue Mar 13 20:14:58 2018, MaxMem= 3087007744 cpu: 27.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.339778 -0.217552 0.603724 2 6 0 2.112669 1.575958 0.660670 3 6 0 2.860453 2.433162 -0.144476 4 6 0 1.151895 2.098455 1.519758 5 6 0 2.649240 3.802103 -0.087983 6 6 0 0.941484 3.470294 1.575611 7 6 0 1.688987 4.320354 0.773146 8 8 0 1.387438 -0.932790 1.497156 9 14 0 -1.483152 -0.842711 -0.080808 10 1 0 -0.570368 0.313271 -0.065119 11 6 0 4.103566 -0.586949 0.887688 12 6 0 2.329367 -0.751056 -1.144731 13 6 0 -3.125435 -0.218793 -0.687516 14 6 0 -4.303370 -0.942850 -0.475884 15 6 0 -3.211089 1.003164 -1.356923 16 6 0 -5.525787 -0.463375 -0.923744 17 6 0 -4.431629 1.487846 -1.810956 18 6 0 -5.589630 0.753054 -1.593592 19 1 0 -4.262827 -1.886466 0.056889 20 1 0 -2.313421 1.591868 -1.520035 21 1 0 -6.430701 -1.034585 -0.751299 22 1 0 -4.480963 2.437726 -2.328277 23 1 0 -6.543808 1.128959 -1.942717 24 1 0 1.673541 -1.624149 -1.177816 25 1 0 1.902627 0.003536 -1.804795 26 6 0 4.435262 -1.624287 -0.190769 27 6 0 3.782010 -1.121165 -1.482526 28 1 0 1.523749 5.389413 0.816283 29 1 0 3.608117 2.035062 -0.821789 30 1 0 0.572798 1.418614 2.132627 31 1 0 5.510537 -1.760516 -0.303716 32 1 0 4.006130 -2.591324 0.085201 33 1 0 4.320096 -0.236180 -1.832375 34 1 0 4.698838 0.317639 0.744026 35 1 0 4.249145 -0.937626 1.908552 36 1 0 3.230658 4.464909 -0.714522 37 1 0 0.192712 3.874561 2.243958 38 1 0 3.826529 -1.864212 -2.278658 39 8 0 -0.811320 -2.075000 -0.960527 40 8 0 -1.724744 -1.679521 1.318023 41 6 0 -0.879572 -3.290189 -0.212500 42 6 0 -0.997734 -2.909472 1.269162 43 1 0 -1.751889 -3.862218 -0.542191 44 1 0 0.017904 -3.880001 -0.403817 45 1 0 -1.548361 -3.665874 1.829498 46 1 0 -0.014124 -2.755027 1.711841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808728 0.000000 3 C 2.803068 1.393643 0.000000 4 C 2.759361 1.390728 2.408501 0.000000 5 C 4.090458 2.409172 1.386290 2.780160 0.000000 6 C 4.062019 2.407759 2.777910 1.389005 2.407088 7 C 4.587464 2.779185 2.403302 2.404732 1.390041 8 O 1.488871 2.742167 4.024221 3.040466 5.150147 9 Si 3.933726 4.396553 5.440800 4.260955 6.216993 10 H 3.032832 3.052841 4.033704 2.943621 4.747457 11 C 1.824291 2.948453 3.425166 4.040207 4.725545 12 C 1.828067 2.953206 3.379616 4.075004 4.685113 13 C 5.615679 5.698813 6.569521 5.342026 7.062146 14 C 6.769271 6.985822 7.926390 6.556832 8.426377 15 C 6.012188 5.721991 6.354412 5.339530 6.617229 16 C 8.016277 8.063204 8.906526 7.558115 9.258718 17 C 7.388573 6.996037 7.539578 6.530102 7.646118 18 C 8.285274 8.067483 8.736510 7.546602 8.913054 19 H 6.832180 7.280102 8.333118 6.880319 8.953070 20 H 5.425552 4.934167 5.419310 4.637390 5.618178 21 H 8.912067 9.044212 9.935747 8.512896 10.309164 22 H 7.884772 7.290572 7.659334 6.830195 7.597383 23 H 9.338927 9.050527 9.663061 8.494263 9.751814 24 H 2.365644 3.716658 4.351819 4.626749 5.619958 25 H 2.457833 2.931748 3.094701 4.000617 4.234854 26 C 2.645974 4.044868 4.352592 5.250259 5.713681 27 C 2.692395 3.828114 3.908054 5.128077 5.240847 28 H 5.670021 3.861798 3.383675 3.385787 2.145689 29 H 2.952125 2.155186 1.084545 3.394097 2.140175 30 H 2.852507 2.136028 3.383470 1.083118 3.863125 31 H 3.641140 4.858765 4.963389 6.100367 6.259096 32 H 2.946250 4.613306 5.158564 5.674384 6.538122 33 H 3.139520 3.791022 3.479216 5.169605 4.705570 34 H 2.423073 2.877253 2.940158 4.043993 4.127297 35 H 2.422141 3.527016 4.183969 4.354527 5.386174 36 H 4.945390 3.389261 2.142428 3.861783 1.081624 37 H 4.903636 3.387715 3.859934 2.144539 3.387880 38 H 3.637313 4.838567 4.894431 6.106092 6.188068 39 O 3.978242 4.950503 5.871233 5.236769 6.875837 40 O 4.378118 5.075036 6.330648 4.752773 7.152397 41 C 4.524548 5.778869 6.837336 6.013740 7.922665 42 C 4.339150 5.492171 6.740009 5.455551 7.758060 43 H 5.598075 6.779044 7.814326 6.943573 8.849748 44 H 4.451941 5.940426 6.928447 6.381851 8.126402 45 H 5.339576 6.499700 7.780261 6.372975 8.778796 46 H 3.634220 4.938182 6.215015 4.995276 7.302659 6 7 8 9 10 6 C 0.000000 7 C 1.387556 0.000000 8 O 4.426305 5.311369 0.000000 9 Si 5.217719 6.119554 3.276945 0.000000 10 H 3.865810 4.675905 2.797565 1.472995 0.000000 11 C 5.189723 5.470369 2.805068 5.675810 4.854265 12 C 5.210209 5.459628 2.810662 3.959247 3.272127 13 C 5.938933 6.776138 5.064445 1.858618 2.683065 14 C 7.154926 8.072778 6.023145 2.849516 3.960035 15 C 5.650694 6.289013 5.748054 2.832223 3.019622 16 C 7.971582 8.821364 7.339876 4.146967 5.088870 17 C 6.653516 7.222369 7.117908 4.137441 4.397375 18 C 7.751302 8.444249 7.815002 4.658126 5.265228 19 H 7.621433 8.629121 5.908414 2.972369 4.299765 20 H 4.868872 5.359346 5.401267 2.947523 2.605730 21 H 8.947489 9.845235 8.135675 4.996460 6.052360 22 H 6.760878 7.157611 7.773830 4.979885 4.992790 23 H 8.595934 9.237956 8.887530 5.741465 6.314484 24 H 5.837004 6.256486 2.777644 3.432023 3.166515 25 H 4.936533 5.032529 3.470591 3.892526 3.039426 26 C 6.425056 6.618907 3.551970 5.970811 5.369009 27 C 6.205021 6.251314 3.827266 5.455665 4.796857 28 H 2.144441 1.082613 6.360221 6.977506 5.561422 29 H 3.862428 3.383702 4.372306 5.895053 4.582233 30 H 2.157681 3.393252 2.568376 3.773568 2.712692 31 H 7.195102 7.262290 4.574737 7.057176 6.429224 32 H 6.953890 7.322138 3.406156 5.763456 5.422508 33 H 6.063608 5.871412 4.491272 6.092090 5.228932 34 H 4.974785 5.008172 3.618860 6.343798 5.330973 35 H 5.520981 5.957341 2.891131 6.068426 5.356101 36 H 3.387372 2.147278 6.117526 7.126880 5.666182 37 H 1.082025 2.144961 5.009561 5.519575 4.312414 38 H 7.185808 7.220212 4.590586 5.836671 5.382740 39 O 6.344651 7.082211 3.489897 1.656442 2.561962 40 O 5.804802 6.924518 3.205522 1.647831 2.686426 41 C 7.226183 8.092550 3.690473 2.524243 3.619703 42 C 6.675020 7.728835 3.106171 2.515861 3.514117 43 H 8.093520 8.973529 4.753510 3.066352 4.365580 44 H 7.667984 8.451248 3.765020 3.403327 4.247859 45 H 7.562320 8.681943 4.024813 3.409366 4.514381 46 H 6.299712 7.337762 2.308899 3.004761 3.589073 11 12 13 14 15 11 C 0.000000 12 C 2.702858 0.000000 13 C 7.407783 5.499746 0.000000 14 C 8.524234 6.669134 1.398778 0.000000 15 C 7.814788 5.815408 1.395930 2.399225 0.000000 16 C 9.799030 7.863526 2.424317 1.387364 2.774204 17 C 9.188961 7.153153 2.425052 2.776176 1.389525 18 C 10.095068 8.073062 2.799592 2.404127 2.403335 19 H 8.507379 6.796327 2.151496 1.084390 3.384521 20 H 7.191808 5.213984 2.151963 3.387468 1.085811 21 H 10.670400 8.773481 3.405051 2.147046 3.858122 22 H 9.653250 7.612470 3.403916 3.858912 2.148040 23 H 11.149982 9.105190 3.882942 3.385787 3.386148 24 H 3.353671 1.092471 5.024499 6.056430 5.549276 25 H 3.527360 1.089587 5.155496 6.416857 5.229717 26 C 1.532698 2.471310 7.706252 8.769797 8.168850 27 C 2.450857 1.536638 7.011355 8.149754 7.309718 28 H 6.509797 6.496149 7.438298 8.701871 6.810337 29 H 3.169026 3.082523 7.102015 8.460452 6.917569 30 H 4.247172 4.305121 4.930642 6.013141 5.164045 31 H 2.185468 3.441824 8.780901 9.849416 9.209448 32 H 2.161249 2.776842 7.555476 8.489999 8.190746 33 H 2.751121 2.168169 7.533056 8.758061 7.647273 34 H 1.092368 3.213083 7.972222 9.171520 8.212849 35 H 1.089188 3.611494 7.851160 8.878687 8.371684 36 H 5.371249 5.310715 7.895423 9.276982 7.341149 37 H 6.085994 6.119218 6.029857 7.128797 5.726877 38 H 3.425477 2.183209 7.319081 8.378196 7.655032 39 O 5.457682 3.413308 2.979122 3.702844 3.923151 40 O 5.945427 4.833531 2.849184 3.226468 4.069564 41 C 5.774910 4.196849 3.834451 4.159539 5.017824 42 C 5.618086 4.642762 3.949109 4.223745 5.206149 43 H 6.859904 5.167111 3.896446 3.877777 5.144414 44 H 5.404148 3.960065 4.833788 5.225462 5.931282 45 H 6.504695 5.690253 4.550263 4.507740 5.892186 46 H 4.726009 4.203315 4.676500 5.144683 5.810499 16 17 18 19 20 16 C 0.000000 17 C 2.406573 0.000000 18 C 1.390133 1.388572 0.000000 19 H 2.140537 3.860483 3.384015 0.000000 20 H 3.859906 2.140621 3.382685 4.287852 0.000000 21 H 1.083923 3.388484 2.147676 2.465472 4.943805 22 H 3.388327 1.082740 2.146398 4.943202 2.463122 23 H 2.147138 2.146501 1.083351 4.277159 4.276578 24 H 7.296730 6.881750 7.653601 6.069083 5.133785 25 H 7.495037 6.505844 7.532615 6.711988 4.514305 26 C 10.055221 9.535834 10.397986 8.705563 7.593111 27 C 9.347727 8.624306 9.557858 8.226474 6.672048 28 H 9.326241 7.588882 8.826294 9.327355 5.882483 29 H 9.469994 8.118831 9.318679 8.837546 5.979013 30 H 7.076442 6.371886 7.232095 6.214138 4.658564 31 H 11.129575 10.567416 11.454061 9.780825 8.598385 32 H 9.818532 9.561946 10.299602 8.298992 7.746780 33 H 9.890331 8.919945 9.961841 8.941998 6.887878 34 H 10.389148 9.553154 10.559669 9.254279 7.478062 35 H 10.188038 9.750563 10.579456 8.762569 7.824374 36 H 10.050228 8.293112 9.609792 9.853291 6.296033 37 H 7.845588 6.597216 7.609604 7.604244 5.065474 38 H 9.553217 8.924809 9.797114 8.419795 7.086536 39 O 4.982458 5.150120 5.588461 3.603273 4.001909 40 O 4.577385 5.210561 5.415927 2.841680 4.370709 41 C 5.484894 6.164559 6.359235 3.672794 5.253575 42 C 5.594238 6.373004 6.534139 3.630011 5.456438 43 H 5.093134 6.116695 6.093802 3.250738 5.569429 44 H 6.532700 7.112817 7.370562 4.744584 6.051642 45 H 5.801402 6.937361 6.897559 3.698210 6.280807 46 H 6.525060 7.065863 7.370128 4.641631 5.884495 21 22 23 24 25 21 H 0.000000 22 H 4.283140 0.000000 23 H 2.472487 2.473229 0.000000 24 H 8.136845 7.463264 8.699972 0.000000 25 H 8.463563 6.851973 8.522199 1.759244 0.000000 26 C 10.896381 10.028358 11.453806 2.932809 3.416011 27 C 10.239221 9.036466 10.578154 2.188945 2.213795 28 H 10.344000 7.393056 9.531476 7.293073 6.001772 29 H 10.497885 8.238014 10.253736 4.154415 2.828798 30 H 7.961421 6.817533 8.205999 4.629154 4.390236 31 H 11.971653 11.025160 12.503704 3.937662 4.287438 32 H 10.585396 10.156130 11.369000 2.823404 3.837982 33 H 10.834474 9.211641 10.949895 3.059275 2.429482 34 H 11.310666 9.909721 11.587663 4.076327 3.796570 35 H 11.006513 10.274167 11.644350 4.078077 4.492313 36 H 11.116998 8.135279 10.400828 6.302054 4.780817 37 H 8.771595 6.694255 8.393288 6.643583 5.856709 38 H 10.403455 9.355403 10.798881 2.429988 2.722945 39 O 5.718714 5.975091 6.640141 2.534761 3.521165 40 O 5.181126 6.151745 6.460910 4.216707 5.073706 41 C 6.016069 7.089115 7.389593 3.197798 4.596157 42 C 6.092176 7.325776 7.575225 3.843887 5.132925 43 H 5.470879 7.094170 7.059448 4.140838 5.467514 44 H 7.057028 7.991059 8.397259 2.903288 4.538368 45 H 6.117307 7.946143 7.885082 4.857287 6.211438 46 H 7.085157 7.952352 8.430772 3.532311 4.863161 26 27 28 29 30 26 C 0.000000 27 C 1.532485 0.000000 28 H 7.660486 7.264426 0.000000 29 H 3.804365 3.229331 4.275458 0.000000 30 H 5.438386 5.460663 4.290024 4.280390 0.000000 31 H 1.089739 2.187731 8.262588 4.277150 6.357978 32 H 1.093377 2.160872 8.389806 4.731225 5.662095 33 H 2.152899 1.093220 6.817788 2.585872 5.701036 34 H 2.171265 2.805043 5.984087 2.567292 4.490497 35 H 2.216594 3.428019 6.975117 4.086875 4.372368 36 H 6.229261 5.665513 2.472168 2.461328 4.944733 37 H 7.359651 7.192150 2.470767 4.944447 2.487677 38 H 2.188013 1.089920 8.215627 4.168274 6.389299 39 O 5.321869 4.720271 8.020415 6.036827 4.867106 40 O 6.342333 6.203158 7.795786 6.842246 3.942172 41 C 5.569845 5.296035 9.064758 6.990629 5.457273 42 C 5.770662 5.797912 8.685301 7.073497 4.684492 43 H 6.588829 6.246730 9.907972 7.974067 6.359717 44 H 4.964544 4.789915 9.469860 6.931977 5.900574 45 H 6.637266 6.771846 9.615751 8.131375 5.517537 46 H 4.969460 5.223421 8.336604 6.518042 4.235660 31 32 33 34 35 31 H 0.000000 32 H 1.762027 0.000000 33 H 2.465268 3.053256 0.000000 34 H 2.464821 3.062019 2.662329 0.000000 35 H 2.676264 2.473536 3.806782 1.770321 0.000000 36 H 6.642478 7.143621 4.953453 4.634950 6.091405 37 H 8.156224 7.810893 7.109851 5.933521 6.302721 38 H 2.597504 2.479672 1.758769 3.828578 4.309279 39 O 6.363660 4.956608 5.520218 6.244362 5.927355 40 O 7.415247 5.932466 6.967663 6.751336 6.048676 41 C 6.571280 4.944404 6.243999 6.711932 6.028031 42 C 6.793499 5.151857 6.711582 6.568177 5.641518 43 H 7.564182 5.929888 7.189001 7.793423 7.111384 44 H 5.888231 4.219690 5.816105 6.391313 5.648719 45 H 7.616366 5.920271 7.720810 7.488266 6.407859 46 H 5.964344 4.339954 6.139342 5.708762 4.638653 36 37 38 39 40 36 H 0.000000 37 H 4.281382 0.000000 38 H 6.546705 8.160404 0.000000 39 O 7.692107 6.831842 4.826131 0.000000 40 O 8.151151 5.948262 6.617164 2.486471 0.000000 41 C 8.791335 7.649681 5.333837 1.428597 2.377197 42 C 8.729020 6.956327 6.078907 2.388014 1.429584 43 H 9.705488 8.449961 6.174633 2.062480 2.867977 44 H 8.947394 8.196005 4.699368 2.062903 3.292972 45 H 9.768351 7.749920 7.000884 3.295202 2.058717 46 H 8.279090 6.654124 5.609657 2.870455 2.058647 41 42 43 44 45 41 C 0.000000 42 C 1.534350 0.000000 43 H 1.094006 2.181163 0.000000 44 H 1.090845 2.184560 1.775283 0.000000 45 H 2.181324 1.090555 2.388489 2.736189 0.000000 46 H 2.176807 1.089636 3.053909 2.396373 1.788119 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): 0.3105446 0.1453940 0.1134473 Leave Link 202 at Tue Mar 13 20:14:58 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 2252.8004011650 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033593191 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.7970418458 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3749 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 = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 416.287 Ang**2 GePol: Cavity volume = 529.156 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090485004 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.7879933454 Hartrees. Leave Link 301 at Tue Mar 13 20:14:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50847 LenP2D= 107885. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.37D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 20:15:02 2018, MaxMem= 3087007744 cpu: 40.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 20:15:02 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 0.000032 -0.000134 Rot= 1.000000 0.000009 0.000013 -0.000020 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76671636706 Leave Link 401 at Tue Mar 13 20:15:12 2018, MaxMem= 3087007744 cpu: 112.9 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 844. Iteration 1 A*A^-1 deviation from orthogonality is 9.98D-15 for 3668 3188. Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 5.23D-06 for 3382 2214. Iteration 2 A*A^-1 deviation from unit magnitude is 1.60D-14 for 2214. Iteration 2 A*A^-1 deviation from orthogonality is 1.75D-14 for 2214 601. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 772. Iteration 2 A^-1*A deviation from orthogonality is 1.31D-15 for 2444 467. E= -1556.37855668902 DIIS: error= 3.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37855668902 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=1.54D-03 OVMax= 2.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 E= -1556.37871157852 Delta-E= -0.000154889497 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37871157852 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.969D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.968D-01 0.110D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=2.07D-04 DE=-1.55D-04 OVMax= 8.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 1.11D+00 E= -1556.37872069483 Delta-E= -0.000009116315 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37872069483 IErMin= 3 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-07 BMatP= 3.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.336D+00 0.715D+00 Coeff: -0.506D-01 0.336D+00 0.715D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.08D-04 DE=-9.12D-06 OVMax= 2.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.12D+00 9.08D-01 E= -1556.37872172765 Delta-E= -0.000001032817 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37872172765 IErMin= 4 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 9.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02-0.627D-01 0.300D+00 0.766D+00 Coeff: -0.308D-02-0.627D-01 0.300D+00 0.766D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=5.72D-05 DE=-1.03D-06 OVMax= 1.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 1.13D+00 1.05D+00 8.41D-01 E= -1556.37872197774 Delta-E= -0.000000250090 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37872197774 IErMin= 5 ErrMin= 4.85D-06 ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.583D-01 0.852D-01 0.363D+00 0.608D+00 Coeff: 0.264D-02-0.583D-01 0.852D-01 0.363D+00 0.608D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=2.45D-05 DE=-2.50D-07 OVMax= 3.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.13D+00 1.07D+00 9.33D-01 6.90D-01 E= -1556.37872200303 Delta-E= -0.000000025290 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37872200303 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 2.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.165D-01-0.256D-02 0.537D-01 0.247D+00 0.717D+00 Coeff: 0.146D-02-0.165D-01-0.256D-02 0.537D-01 0.247D+00 0.717D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=7.35D-06 DE=-2.53D-08 OVMax= 8.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 1.00D+00 1.13D+00 1.07D+00 9.34D-01 7.78D-01 CP: 8.43D-01 E= -1556.37872200529 Delta-E= -0.000000002258 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37872200529 IErMin= 7 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.156D-02-0.857D-02-0.941D-02 0.470D-01 0.283D+00 Coeff-Com: 0.689D+00 Coeff: 0.365D-03-0.156D-02-0.857D-02-0.941D-02 0.470D-01 0.283D+00 Coeff: 0.689D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=2.46D-06 DE=-2.26D-09 OVMax= 3.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.13D+00 1.07D+00 9.40D-01 7.79D-01 CP: 9.13D-01 8.42D-01 E= -1556.37872200554 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37872200554 IErMin= 8 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-04 0.200D-02-0.430D-02-0.142D-01-0.159D-01 0.322D-01 Coeff-Com: 0.367D+00 0.633D+00 Coeff: -0.450D-04 0.200D-02-0.430D-02-0.142D-01-0.159D-01 0.322D-01 Coeff: 0.367D+00 0.633D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=1.13D-06 DE=-2.50D-10 OVMax= 1.74D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.81D-09 CP: 1.00D+00 1.13D+00 1.07D+00 9.39D-01 7.86D-01 CP: 9.17D-01 9.53D-01 7.83D-01 E= -1556.37872200553 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.79D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37872200554 IErMin= 9 ErrMin= 3.79D-08 ErrMax= 3.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 4.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-04 0.828D-03-0.105D-02-0.468D-02-0.841D-02-0.432D-02 Coeff-Com: 0.912D-01 0.218D+00 0.708D+00 Coeff: -0.379D-04 0.828D-03-0.105D-02-0.468D-02-0.841D-02-0.432D-02 Coeff: 0.912D-01 0.218D+00 0.708D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.23D-09 MaxDP=2.07D-07 DE= 9.09D-12 OVMax= 4.40D-07 Error on total polarization charges = 0.01622 SCF Done: E(RM062X) = -1556.37872201 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 KE= 1.550735021101D+03 PE=-8.164354460057D+03 EE= 2.804452723605D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 (included in total energy above) Leave Link 502 at Tue Mar 13 20:35:25 2018, MaxMem= 3087007744 cpu: 14486.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 20:35:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.54836138D+02 Leave Link 801 at Tue Mar 13 20:35:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 20:35:26 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 20:35:26 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 20:35:27 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 20:35:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50847 LenP2D= 107885. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 274 Leave Link 701 at Tue Mar 13 20:35:52 2018, MaxMem= 3087007744 cpu: 302.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 20:35:52 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 20:41:07 2018, MaxMem= 3087007744 cpu: 3767.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.40294786D+00 6.21682077D-01-1.01695373D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003907 -0.000136904 -0.000016943 2 6 -0.000029163 -0.000172596 0.000055601 3 6 -0.000185796 0.000202876 0.000122426 4 6 0.000015146 0.000080199 0.000113224 5 6 -0.000108806 -0.000318388 0.000102179 6 6 0.000101277 -0.000277711 0.000051152 7 6 -0.000037438 0.000102527 0.000091826 8 8 0.000101804 -0.000036703 -0.000055475 9 14 -0.000044289 0.000062512 0.000246741 10 1 0.000041163 0.000022038 -0.000000818 11 6 0.000011207 -0.000019500 -0.000102713 12 6 -0.000036687 -0.000015088 -0.000053229 13 6 -0.000431066 -0.000240657 -0.000048718 14 6 0.000037255 0.000191076 -0.000220515 15 6 -0.000071885 0.000254759 0.000029628 16 6 -0.000229138 -0.000533633 -0.000202653 17 6 -0.000337429 -0.000379918 0.000004357 18 6 0.000339311 0.000322798 -0.000235804 19 1 0.000016246 -0.000017623 0.000016271 20 1 -0.000203990 -0.000121442 -0.000000309 21 1 0.000628258 0.000405153 0.000019496 22 1 -0.000004875 0.000044220 0.000016384 23 1 0.000282760 -0.000038711 0.000101535 24 1 0.000023684 0.000034278 -0.000012741 25 1 0.000026950 -0.000027725 0.000020746 26 6 0.000016223 0.000086327 -0.000148833 27 6 -0.000049604 0.000105943 -0.000097358 28 1 0.000016433 0.000008627 -0.000028602 29 1 0.000296550 -0.000104159 -0.000310594 30 1 -0.000130148 -0.000115583 0.000107634 31 1 0.000006002 -0.000006862 0.000012485 32 1 -0.000011391 0.000003012 0.000010576 33 1 -0.000008160 -0.000039671 0.000012336 34 1 0.000002900 0.000006844 -0.000001005 35 1 -0.000006764 0.000002820 0.000014237 36 1 0.000287077 0.000308352 -0.000356784 37 1 -0.000237684 0.000091932 0.000223328 38 1 -0.000008895 -0.000004164 0.000010445 39 8 0.000008642 0.000055244 0.000159259 40 8 -0.000075308 0.000099842 0.000121802 41 6 0.000031839 0.000047421 0.000144589 42 6 -0.000053715 0.000067423 0.000130015 43 1 0.000005588 0.000012698 0.000000342 44 1 -0.000020474 0.000004293 -0.000018750 45 1 0.000013921 -0.000006428 -0.000009594 46 1 0.000016374 -0.000009752 -0.000017175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628258 RMS 0.000155773 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 20:41:07 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 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 2.339778 -0.217552 0.603724 2 6 2.112669 1.575958 0.660670 3 6 2.860453 2.433162 -0.144476 4 6 1.151895 2.098455 1.519758 5 6 2.649240 3.802103 -0.087983 6 6 0.941484 3.470294 1.575611 7 6 1.688987 4.320354 0.773146 8 8 1.387438 -0.932790 1.497156 9 14 -1.483152 -0.842711 -0.080808 10 1 -0.570368 0.313271 -0.065119 11 6 4.103566 -0.586949 0.887688 12 6 2.329367 -0.751056 -1.144731 13 6 -3.125435 -0.218793 -0.687516 14 6 -4.303370 -0.942850 -0.475884 15 6 -3.211089 1.003164 -1.356923 16 6 -5.525787 -0.463375 -0.923744 17 6 -4.431629 1.487846 -1.810956 18 6 -5.589630 0.753054 -1.593592 19 1 -4.262827 -1.886466 0.056889 20 1 -2.313421 1.591868 -1.520035 21 1 -6.430701 -1.034585 -0.751299 22 1 -4.480963 2.437726 -2.328277 23 1 -6.543808 1.128959 -1.942717 24 1 1.673541 -1.624149 -1.177816 25 1 1.902627 0.003536 -1.804795 26 6 4.435262 -1.624287 -0.190769 27 6 3.782010 -1.121165 -1.482526 28 1 1.523749 5.389413 0.816283 29 1 3.608117 2.035062 -0.821789 30 1 0.572798 1.418614 2.132627 31 1 5.510537 -1.760516 -0.303716 32 1 4.006130 -2.591324 0.085201 33 1 4.320096 -0.236180 -1.832375 34 1 4.698838 0.317639 0.744026 35 1 4.249145 -0.937626 1.908552 36 1 3.230658 4.464909 -0.714522 37 1 0.192712 3.874561 2.243958 38 1 3.826529 -1.864212 -2.278658 39 8 -0.811320 -2.075000 -0.960527 40 8 -1.724744 -1.679521 1.318023 41 6 -0.879572 -3.290189 -0.212500 42 6 -0.997734 -2.909472 1.269162 43 1 -1.751889 -3.862218 -0.542191 44 1 0.017904 -3.880001 -0.403817 45 1 -1.548361 -3.665874 1.829498 46 1 -0.014124 -2.755027 1.711841 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25587 NET REACTION COORDINATE UP TO THIS POINT = 17.64002 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. Point Number 67 in FORWARD 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 20:41:08 2018, MaxMem= 3087007744 cpu: 9.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.340819 -0.219574 0.601990 2 6 0 2.113045 1.573751 0.661863 3 6 0 2.856670 2.431776 -0.146802 4 6 0 1.155821 2.095297 1.525642 5 6 0 2.644848 3.800565 -0.089272 6 6 0 0.945071 3.467020 1.583115 7 6 0 1.688380 4.317884 0.777140 8 8 0 1.390712 -0.936603 1.496242 9 14 0 -1.484816 -0.839762 -0.075577 10 1 0 -0.573394 0.317554 -0.057228 11 6 0 4.105600 -0.587564 0.881781 12 6 0 2.327568 -0.750110 -1.147345 13 6 0 -3.126053 -0.219623 -0.690483 14 6 0 -4.302881 -0.946684 -0.485756 15 6 0 -3.211364 1.004693 -1.355951 16 6 0 -5.523791 -0.467730 -0.936150 17 6 0 -4.430788 1.488060 -1.813683 18 6 0 -5.587211 0.751274 -1.601786 19 1 0 -4.262730 -1.891894 0.044456 20 1 0 -2.314481 1.596002 -1.513101 21 1 0 -6.426785 -1.037898 -0.764475 22 1 0 -4.479701 2.440497 -2.326850 23 1 0 -6.540056 1.127657 -1.951169 24 1 0 1.672898 -1.623594 -1.180968 25 1 0 1.898825 0.004994 -1.804979 26 6 0 4.436751 -1.621970 -0.199578 27 6 0 3.779634 -1.117892 -1.489010 28 1 0 1.522550 5.386843 0.820609 29 1 0 3.600806 2.034270 -0.829991 30 1 0 0.579321 1.414652 2.140345 31 1 0 5.512018 -1.755964 -0.315187 32 1 0 4.010103 -2.590313 0.075451 33 1 0 4.315915 -0.232202 -1.839145 34 1 0 4.699282 0.318237 0.738942 35 1 0 4.253679 -0.940308 1.901647 36 1 0 3.221767 4.464378 -0.721227 37 1 0 0.199047 3.870719 2.255705 38 1 0 3.822874 -1.859886 -2.286142 39 8 0 -0.809673 -2.072501 -0.951950 40 8 0 -1.728803 -1.674452 1.324162 41 6 0 -0.878913 -3.286663 -0.202389 42 6 0 -1.001074 -2.904282 1.278481 43 1 0 -1.750001 -3.859657 -0.533502 44 1 0 0.019391 -3.876063 -0.390715 45 1 0 -1.552796 -3.660300 1.838207 46 1 0 -0.018586 -2.749031 1.723203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808724 0.000000 3 C 2.802936 1.393959 0.000000 4 C 2.759707 1.390827 2.408977 0.000000 5 C 4.090452 2.409506 1.386276 2.780843 0.000000 6 C 4.062228 2.407766 2.778228 1.389008 2.407773 7 C 4.587470 2.779189 2.403325 2.404946 1.390367 8 O 1.488798 2.742231 4.024251 3.041128 5.150483 9 Si 3.934363 4.394709 5.436591 4.260450 6.211839 10 H 3.035739 3.051570 4.030297 2.942114 4.742307 11 C 1.824322 2.947868 3.425526 4.038997 4.725719 12 C 1.828063 2.952895 3.377193 4.076051 4.682823 13 C 5.617577 5.700278 6.566465 5.348318 7.058800 14 C 6.771309 6.988113 7.923891 6.564815 8.424044 15 C 6.013244 5.722301 6.349775 5.344651 6.611853 16 C 8.017453 8.064897 8.902939 7.566158 9.255389 17 C 7.389597 6.996958 7.534993 6.536821 7.641066 18 C 8.285700 8.068117 8.731562 7.553521 8.908011 19 H 6.834790 7.283021 8.331660 6.888563 8.951906 20 H 5.426025 4.932946 5.413510 4.639639 5.610913 21 H 8.911103 9.043442 9.929889 8.518067 10.303454 22 H 7.885023 7.290264 7.653432 6.835200 7.590504 23 H 9.338286 9.050032 9.656858 8.500062 9.745438 24 H 2.365656 3.716554 4.349349 4.628526 5.617650 25 H 2.457497 2.931245 3.091325 4.001806 4.231614 26 C 2.646158 4.044048 4.351126 5.249662 5.712002 27 C 2.692479 3.827364 3.905576 5.128070 5.238151 28 H 5.670033 3.861807 3.383516 3.386124 2.145627 29 H 2.952617 2.156650 1.085586 3.395685 2.140635 30 H 2.853087 2.136242 3.384065 1.083278 3.863958 31 H 3.641182 4.857432 4.961491 6.098960 6.256733 32 H 2.946889 4.613257 5.157633 5.674938 6.537153 33 H 3.140112 3.790665 3.477096 5.169645 4.702949 34 H 2.422880 2.875914 2.940546 4.041405 4.127136 35 H 2.422313 3.527020 4.185538 4.353505 5.387761 36 H 4.946351 3.390859 2.143533 3.863819 1.082982 37 H 4.904331 3.388182 3.860771 2.144885 3.389068 38 H 3.637089 4.837780 4.891696 6.106254 6.185037 39 O 3.971607 4.943868 5.863347 5.231842 6.868102 40 O 4.381784 5.074373 6.328618 4.751070 7.148597 41 C 4.518930 5.772553 6.830682 6.007640 7.915712 42 C 4.339763 5.489147 6.736997 5.450603 7.753610 43 H 5.592348 6.773031 7.807246 6.938686 8.842570 44 H 4.443467 5.932266 6.920873 6.373464 8.118775 45 H 5.341073 6.497497 7.777984 6.368768 8.774959 46 H 3.636215 4.935255 6.213274 4.988565 7.299052 6 7 8 9 10 6 C 0.000000 7 C 1.387830 0.000000 8 O 4.426967 5.311812 0.000000 9 Si 5.215744 6.115358 3.278514 0.000000 10 H 3.862072 4.670592 2.800694 1.473230 0.000000 11 C 5.188494 5.469673 2.805353 5.677401 4.857361 12 C 5.210653 5.458642 2.810877 3.961186 3.277780 13 C 5.944294 6.776551 5.069220 1.859123 2.684332 14 C 7.162542 8.075010 6.028716 2.849767 3.961188 15 C 5.654831 6.287671 5.751760 2.832374 3.019558 16 C 7.979670 8.823428 7.344844 4.146362 5.088773 17 C 6.659908 7.222498 7.122110 4.137453 4.397125 18 C 7.758194 8.444775 7.819086 4.657290 5.264231 19 H 7.629327 8.632142 5.914530 2.972911 4.301535 20 H 4.869492 5.355068 5.403581 2.947501 2.604877 21 H 8.952638 9.844637 8.138450 4.993686 6.049764 22 H 6.765333 7.155736 7.777055 4.979726 4.991725 23 H 8.601796 9.237336 8.890607 5.739689 6.312237 24 H 5.838171 6.255844 2.778316 3.436195 3.174378 25 H 4.937049 5.031167 3.470280 3.892745 3.043714 26 C 6.423990 6.617355 3.553010 5.974293 5.374343 27 C 6.204363 6.249515 3.827733 5.457983 4.802016 28 H 2.144905 1.082619 6.360804 6.972661 5.555292 29 H 3.863778 3.384544 4.372866 5.890055 4.579107 30 H 2.157891 3.393684 2.569362 3.775362 2.713246 31 H 7.193060 7.259821 4.575783 7.060631 6.434147 32 H 6.954046 7.321608 3.408021 5.769001 5.429708 33 H 6.062895 5.869597 4.491970 6.093256 5.232857 34 H 4.972079 5.006413 3.618669 6.344090 5.332448 35 H 5.520226 5.957672 2.891530 6.070407 5.359108 36 H 3.389404 2.148917 6.118867 7.120582 5.660415 37 H 1.082544 2.145745 5.010708 5.518958 4.309444 38 H 7.185321 7.218352 4.590675 5.839420 5.388551 39 O 6.339714 7.075806 3.482183 1.656349 2.562950 40 O 5.800983 6.919860 3.210204 1.647880 2.685386 41 C 7.219916 8.085766 3.682299 2.523990 3.620054 42 C 6.668866 7.722964 3.104806 2.515894 3.513865 43 H 8.088491 8.967298 4.746386 3.065907 4.365814 44 H 7.659880 8.443351 3.752540 3.403098 4.248415 45 H 7.556660 8.676549 4.024886 3.409197 4.513892 46 H 6.291864 7.331443 2.307060 3.005120 3.589107 11 12 13 14 15 11 C 0.000000 12 C 2.702807 0.000000 13 C 7.409736 5.498374 0.000000 14 C 8.526528 6.666273 1.398376 0.000000 15 C 7.815414 5.814002 1.396094 2.399276 0.000000 16 C 9.800225 7.859274 2.423027 1.386677 2.773371 17 C 9.189323 7.150440 2.424891 2.776280 1.389301 18 C 10.095106 8.068730 2.798288 2.403765 2.401938 19 H 8.510660 6.793827 2.151433 1.084509 3.384780 20 H 7.191722 5.214081 2.152171 3.387392 1.085698 21 H 10.669775 8.767447 3.401453 2.144055 3.854991 22 H 9.652558 7.609870 3.403866 3.859260 2.147756 23 H 11.148882 9.099830 3.880710 3.384564 3.383725 24 H 3.353555 1.092107 5.024106 6.054045 5.549282 25 H 3.526990 1.089260 5.151888 6.411489 5.226380 26 C 1.532642 2.471245 7.707370 8.770352 8.168857 27 C 2.451153 1.536389 7.009496 8.146341 7.307333 28 H 6.509181 6.494851 7.438102 8.703780 6.808127 29 H 3.171592 3.078087 7.095782 8.454162 6.909582 30 H 4.245880 4.307141 4.941076 6.025630 5.173147 31 H 2.185383 3.441649 8.781654 9.849683 9.208790 32 H 2.161085 2.777138 7.558541 8.492477 8.192836 33 H 2.752081 2.168026 7.530103 8.753616 7.643514 34 H 1.092400 3.213172 7.972980 9.172723 8.212072 35 H 1.089258 3.611430 7.854868 8.883380 8.373878 36 H 5.373353 5.307736 7.888956 9.271212 7.331949 37 H 6.084827 6.120736 6.038808 7.140751 5.734899 38 H 3.425561 2.182751 7.316022 8.372767 7.651900 39 O 5.452294 3.410158 2.977774 3.699636 3.924342 40 O 5.951243 4.839102 2.850899 3.229756 4.069252 41 C 5.771129 4.196256 3.833355 4.156845 5.018643 42 C 5.621625 4.648112 3.949651 4.224530 5.206314 43 H 6.855485 5.164558 3.894613 3.873615 5.145281 44 H 5.397274 3.958756 4.832518 5.222292 5.932221 45 H 6.509524 5.695608 4.550567 4.508601 5.891999 46 H 4.731685 4.211908 4.677620 5.146177 5.810806 16 17 18 19 20 16 C 0.000000 17 C 2.406208 0.000000 18 C 1.390346 1.387469 0.000000 19 H 2.140119 3.860702 3.383888 0.000000 20 H 3.858955 2.140269 3.381152 4.288015 0.000000 21 H 1.081648 3.386046 2.146418 2.463091 4.940538 22 H 3.388503 1.082991 2.146106 4.943661 2.462425 23 H 2.146699 2.144249 1.082426 4.276263 4.273959 24 H 7.293031 6.880240 7.650246 6.066740 5.135689 25 H 7.488228 6.501042 7.525885 6.706963 4.513141 26 C 10.054213 9.534719 10.396070 8.707087 7.593406 27 C 9.342488 8.620175 9.552187 8.223759 6.671134 28 H 9.328084 7.588296 8.826392 9.330160 5.877031 29 H 9.462006 8.110024 9.309210 8.832588 5.970707 30 H 7.089159 6.382861 7.243599 6.226673 4.664188 31 H 11.128083 10.565442 11.451395 9.782306 8.597951 32 H 9.819564 9.562980 10.299891 8.302319 7.749135 33 H 9.883860 8.914300 9.954670 8.938438 6.885549 34 H 10.389173 9.552097 10.558336 9.256601 7.476447 35 H 10.191926 9.752979 10.581994 8.768346 7.825222 36 H 10.042743 8.283328 9.600032 9.849171 6.285276 37 H 7.858814 6.608506 7.621807 7.616087 5.069128 38 H 9.545718 8.919355 9.789596 8.414851 7.085752 39 O 4.979804 5.150985 5.587563 3.598478 4.004653 40 O 4.578987 5.210401 5.415960 2.847053 4.369090 41 C 5.482672 6.165231 6.358562 3.668315 5.255401 42 C 5.594314 6.373154 6.533887 3.631273 5.456237 43 H 5.090068 6.117480 6.093118 3.243444 5.571577 44 H 6.530016 7.113561 7.369730 4.739500 6.053941 45 H 5.801583 6.937200 6.897248 3.699803 6.280138 46 H 6.525625 7.066118 7.370025 4.643881 5.884226 21 22 23 24 25 21 H 0.000000 22 H 4.281517 0.000000 23 H 2.471983 2.471790 0.000000 24 H 8.131505 7.462196 8.695700 0.000000 25 H 8.454943 6.847600 8.514484 1.758616 0.000000 26 C 10.893882 10.026567 11.450712 2.932918 3.415464 27 C 10.232416 9.032205 10.571285 2.188369 2.213177 28 H 10.343196 7.390160 9.530426 7.292129 5.999966 29 H 10.487855 8.228014 10.242854 4.149696 2.822286 30 H 7.971105 6.826558 8.216348 4.632275 4.392471 31 H 11.968813 11.022319 12.499767 3.937758 4.286679 32 H 10.585089 10.156617 11.368216 2.824121 3.837855 33 H 10.826341 9.205652 10.941383 3.058546 2.428941 34 H 11.308791 9.907412 11.585101 4.076244 3.796343 35 H 11.008635 10.275308 11.645831 4.077968 4.491994 36 H 11.107272 8.123222 10.389401 6.298711 4.776065 37 H 8.781666 6.703434 8.404622 6.646084 5.858517 38 H 10.394550 9.350279 10.790178 2.428918 2.722363 39 O 5.714674 5.977174 6.639031 2.533205 3.518466 40 O 5.180602 6.150621 6.459703 4.224907 5.076588 41 C 6.012635 7.090796 7.388707 3.199243 4.595555 42 C 6.090600 7.325703 7.574133 3.852165 5.136246 43 H 5.466991 7.096429 7.058874 4.139497 5.464990 44 H 7.053231 7.993084 8.396343 2.903826 4.538174 45 H 6.116103 7.945703 7.883949 4.865048 6.214569 46 H 7.083893 7.952087 8.429667 3.544282 4.869208 26 27 28 29 30 26 C 0.000000 27 C 1.532493 0.000000 28 H 7.658773 7.262255 0.000000 29 H 3.803198 3.225276 4.275906 0.000000 30 H 5.438389 5.461501 4.290651 4.282078 0.000000 31 H 1.089734 2.187728 8.259877 4.275935 6.357195 32 H 1.093324 2.160713 8.389171 4.730128 5.663373 33 H 2.152728 1.092995 6.815485 2.581989 5.701806 34 H 2.171208 2.805707 5.982397 2.571569 4.487776 35 H 2.216602 3.428238 6.975711 4.090990 4.370780 36 H 6.228317 5.662371 2.472962 2.461895 4.946913 37 H 7.359088 7.192338 2.471800 4.946315 2.488007 38 H 2.187967 1.089883 8.213311 4.163428 6.390385 39 O 5.319211 4.718204 8.013928 6.027666 4.863314 40 O 6.351267 6.210200 7.790170 6.841033 3.941593 41 C 5.570232 5.297265 9.057773 6.983845 5.451350 42 C 5.779179 5.805632 8.678771 7.071933 4.679064 43 H 6.587461 6.245569 9.901564 7.966016 6.355591 44 H 4.962916 4.790948 9.461936 6.924704 5.891643 45 H 6.646956 6.780046 9.609581 8.130622 5.512925 46 H 4.981704 5.235017 8.329599 6.519108 4.227027 31 32 33 34 35 31 H 0.000000 32 H 1.761955 0.000000 33 H 2.464743 3.052849 0.000000 34 H 2.464556 3.061838 2.663923 0.000000 35 H 2.676390 2.473224 3.807730 1.770418 0.000000 36 H 6.640992 7.143167 4.950229 4.637417 6.095486 37 H 8.154551 7.811695 7.109877 5.930668 6.301696 38 H 2.597820 2.479053 1.758479 3.829288 4.309152 39 O 6.361559 4.955191 5.517741 6.238857 5.921352 40 O 7.424527 5.944167 6.973178 6.755263 6.054961 41 C 6.572652 4.946167 6.244593 6.708030 6.022943 42 C 6.802850 5.163114 6.717884 6.570372 5.644285 43 H 7.563736 5.929659 7.187383 7.788913 7.106104 44 H 5.888079 4.218559 5.816854 6.385112 5.639395 45 H 7.627267 5.932793 7.727648 7.491704 6.412295 46 H 5.977357 4.355527 6.149199 5.712721 4.642797 36 37 38 39 40 36 H 0.000000 37 H 4.283853 0.000000 38 H 6.542676 8.160902 0.000000 39 O 7.683523 6.828501 4.825533 0.000000 40 O 8.147209 5.944182 6.624938 2.486751 0.000000 41 C 8.784271 7.644105 5.337090 1.428575 2.377372 42 C 8.725157 6.949524 6.088331 2.388162 1.429740 43 H 9.697592 8.446134 6.174769 2.062339 2.868185 44 H 8.940213 8.188312 4.703626 2.062806 3.293035 45 H 9.765119 7.743352 7.010677 3.295195 2.058837 46 H 8.276980 6.644698 5.623366 2.870532 2.058834 41 42 43 44 45 41 C 0.000000 42 C 1.534313 0.000000 43 H 1.093962 2.181036 0.000000 44 H 1.090784 2.184474 1.775220 0.000000 45 H 2.181228 1.090529 2.388229 2.736133 0.000000 46 H 2.176492 1.089570 3.053523 2.395891 1.788138 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): 0.3106165 0.1453325 0.1135146 Leave Link 202 at Tue Mar 13 20:41:09 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 2252.8983870846 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033589478 Hartrees. Nuclear repulsion after empirical dispersion term = 2252.8950281369 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3755 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 244 GePol: Fraction of low-weight points (<1% of avg) = 6.50% GePol: Cavity surface area = 416.203 Ang**2 GePol: Cavity volume = 529.104 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090465955 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.8859815414 Hartrees. Leave Link 301 at Tue Mar 13 20:41:09 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= 50847 LenP2D= 107893. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.39D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 20:41:12 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 20:41:13 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000040 0.000120 -0.000080 Rot= 1.000000 0.000018 -0.000018 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76693672472 Leave Link 401 at Tue Mar 13 20:41:22 2018, MaxMem= 3087007744 cpu: 113.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2355. Iteration 1 A*A^-1 deviation from orthogonality is 7.65D-15 for 2174 614. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 9.49D-12 for 1589 1586. E= -1556.37863524635 DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37863524635 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-05 BMatP= 8.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=1.49D-03 OVMax= 1.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -1556.37875022205 Delta-E= -0.000114975696 Rises=F Damp=F DIIS: error= 8.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37875022205 IErMin= 2 ErrMin= 8.41D-05 ErrMax= 8.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 8.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-01 0.109D+01 Coeff: -0.935D-01 0.109D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=1.72D-04 DE=-1.15D-04 OVMax= 6.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 1.10D+00 E= -1556.37875668297 Delta-E= -0.000006460922 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37875668297 IErMin= 3 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 2.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-01 0.325D+00 0.719D+00 Coeff: -0.438D-01 0.325D+00 0.719D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=7.99D-05 DE=-6.46D-06 OVMax= 2.98D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.11D+00 9.66D-01 E= -1556.37875730751 Delta-E= -0.000000624538 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37875730751 IErMin= 4 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 6.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03-0.922D-01 0.366D+00 0.726D+00 Coeff: -0.227D-03-0.922D-01 0.366D+00 0.726D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.87D-07 MaxDP=5.47D-05 DE=-6.25D-07 OVMax= 1.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.11D+00 1.12D+00 8.16D-01 E= -1556.37875756600 Delta-E= -0.000000258491 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37875756600 IErMin= 5 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.581D-01 0.103D+00 0.289D+00 0.664D+00 Coeff: 0.258D-02-0.581D-01 0.103D+00 0.289D+00 0.664D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=2.02D-05 DE=-2.58D-07 OVMax= 2.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.11D+00 1.14D+00 8.72D-01 7.33D-01 E= -1556.37875757744 Delta-E= -0.000000011443 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37875757744 IErMin= 6 ErrMin= 7.46D-07 ErrMax= 7.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.140D-01 0.565D-03 0.356D-01 0.276D+00 0.701D+00 Coeff: 0.113D-02-0.140D-01 0.565D-03 0.356D-01 0.276D+00 0.701D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=7.66D-06 DE=-1.14D-08 OVMax= 7.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 1.00D+00 1.11D+00 1.14D+00 8.73D-01 8.30D-01 CP: 8.68D-01 E= -1556.37875757869 Delta-E= -0.000000001251 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37875757869 IErMin= 7 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03 0.433D-03-0.118D-01-0.171D-01 0.486D-01 0.311D+00 Coeff-Com: 0.669D+00 Coeff: 0.220D-03 0.433D-03-0.118D-01-0.171D-01 0.486D-01 0.311D+00 Coeff: 0.669D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.16D-06 DE=-1.25D-09 OVMax= 3.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.11D+00 1.14D+00 8.78D-01 8.29D-01 CP: 9.50D-01 8.30D-01 E= -1556.37875757900 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37875757900 IErMin= 8 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-04 0.254D-02-0.611D-02-0.144D-01-0.193D-01 0.453D-01 Coeff-Com: 0.336D+00 0.656D+00 Coeff: -0.698D-04 0.254D-02-0.611D-02-0.144D-01-0.193D-01 0.453D-01 Coeff: 0.336D+00 0.656D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.94D-09 MaxDP=8.31D-07 DE=-3.03D-10 OVMax= 1.75D-06 Error on total polarization charges = 0.01622 SCF Done: E(RM062X) = -1556.37875758 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0036 KE= 1.550738580371D+03 PE=-8.164553348602D+03 EE= 2.804550029111D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 (included in total energy above) Leave Link 502 at Tue Mar 13 20:59:25 2018, MaxMem= 3087007744 cpu: 12926.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 20:59:25 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 0.54558677D+02 Leave Link 801 at Tue Mar 13 20:59:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 20:59:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 20:59:26 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 20:59:26 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 20:59:26 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= 50847 LenP2D= 107893. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 272 Leave Link 701 at Tue Mar 13 20:59:52 2018, MaxMem= 3087007744 cpu: 302.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 20:59:52 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 21:05:06 2018, MaxMem= 3087007744 cpu: 3764.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39840263D+00 6.25011035D-01-1.01743025D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000056199 -0.000073787 -0.000080335 2 6 0.000056712 -0.000020508 -0.000073592 3 6 0.000082525 -0.000090406 -0.000273717 4 6 0.000087247 0.000000093 0.000067213 5 6 0.000049203 0.000178902 -0.000266075 6 6 0.000056028 -0.000007253 0.000146885 7 6 0.000026022 -0.000023704 0.000012636 8 8 0.000063817 -0.000077679 -0.000020417 9 14 -0.000132217 0.000116471 0.000095424 10 1 -0.000037136 -0.000025986 -0.000018623 11 6 0.000020332 0.000002329 -0.000069537 12 6 0.000062580 0.000033432 0.000071748 13 6 0.000231362 0.000135962 0.000050555 14 6 0.000247118 -0.000088820 -0.000078429 15 6 0.000168328 -0.000099431 0.000086354 16 6 0.000508046 0.000537356 -0.000250069 17 6 0.000214328 0.000291672 -0.000028311 18 6 0.000043050 -0.000294561 -0.000056451 19 1 0.000008561 0.000055182 -0.000002771 20 1 -0.000116042 -0.000121281 0.000008587 21 1 -0.000719243 -0.000442902 0.000012881 22 1 -0.000047553 -0.000140775 0.000028182 23 1 -0.000338370 0.000086617 -0.000102962 24 1 -0.000122963 -0.000140494 0.000014899 25 1 -0.000077029 0.000131546 -0.000101790 26 6 0.000023548 0.000028248 -0.000151415 27 6 0.000007849 0.000015178 -0.000055273 28 1 -0.000015202 -0.000003577 0.000024609 29 1 -0.000154268 0.000077498 0.000211393 30 1 -0.000052965 -0.000040123 0.000064991 31 1 0.000009874 -0.000010323 0.000008458 32 1 -0.000016288 -0.000033166 0.000020058 33 1 0.000045965 0.000085661 -0.000026452 34 1 -0.000011178 -0.000006923 0.000009850 35 1 -0.000008537 0.000015229 -0.000031692 36 1 -0.000166899 -0.000234664 0.000284083 37 1 0.000004243 -0.000012669 -0.000030307 38 1 0.000017932 -0.000030667 -0.000001281 39 8 0.000019560 0.000037842 0.000181687 40 8 -0.000075992 0.000077407 0.000090019 41 6 0.000030666 0.000058361 0.000130828 42 6 -0.000059182 0.000087061 0.000114928 43 1 -0.000014955 -0.000015913 -0.000012795 44 1 0.000015673 -0.000015223 -0.000008886 45 1 -0.000005502 -0.000009077 0.000000404 46 1 0.000014754 0.000007865 0.000004505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719243 RMS 0.000140315 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 21:05:06 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 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 2.340819 -0.219574 0.601990 2 6 2.113045 1.573751 0.661863 3 6 2.856670 2.431776 -0.146802 4 6 1.155821 2.095297 1.525642 5 6 2.644848 3.800565 -0.089272 6 6 0.945071 3.467020 1.583115 7 6 1.688380 4.317884 0.777140 8 8 1.390712 -0.936603 1.496242 9 14 -1.484816 -0.839762 -0.075577 10 1 -0.573394 0.317554 -0.057228 11 6 4.105600 -0.587564 0.881781 12 6 2.327568 -0.750110 -1.147345 13 6 -3.126053 -0.219623 -0.690483 14 6 -4.302881 -0.946684 -0.485756 15 6 -3.211364 1.004693 -1.355951 16 6 -5.523791 -0.467730 -0.936150 17 6 -4.430788 1.488060 -1.813683 18 6 -5.587211 0.751274 -1.601786 19 1 -4.262730 -1.891894 0.044456 20 1 -2.314481 1.596002 -1.513101 21 1 -6.426785 -1.037898 -0.764475 22 1 -4.479701 2.440497 -2.326850 23 1 -6.540056 1.127657 -1.951169 24 1 1.672898 -1.623594 -1.180968 25 1 1.898825 0.004994 -1.804979 26 6 4.436751 -1.621970 -0.199578 27 6 3.779634 -1.117892 -1.489010 28 1 1.522550 5.386843 0.820609 29 1 3.600806 2.034270 -0.829991 30 1 0.579321 1.414652 2.140345 31 1 5.512018 -1.755964 -0.315187 32 1 4.010103 -2.590313 0.075451 33 1 4.315915 -0.232202 -1.839145 34 1 4.699282 0.318237 0.738942 35 1 4.253679 -0.940308 1.901647 36 1 3.221767 4.464378 -0.721227 37 1 0.199047 3.870719 2.255705 38 1 3.822874 -1.859886 -2.286142 39 8 -0.809673 -2.072501 -0.951950 40 8 -1.728803 -1.674452 1.324162 41 6 -0.878913 -3.286663 -0.202389 42 6 -1.001074 -2.904282 1.278481 43 1 -1.750001 -3.859657 -0.533502 44 1 0.019391 -3.876063 -0.390715 45 1 -1.552796 -3.660300 1.838207 46 1 -0.018586 -2.749031 1.723203 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26156 NET REACTION COORDINATE UP TO THIS POINT = 17.90159 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. Point Number 68 in FORWARD 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 21:05:07 2018, MaxMem= 3087007744 cpu: 5.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.341413 -0.221664 0.599751 2 6 0 2.112485 1.571507 0.661139 3 6 0 2.851265 2.430433 -0.151138 4 6 0 1.160345 2.092034 1.531948 5 6 0 2.639352 3.799112 -0.090820 6 6 0 0.949454 3.463655 1.591883 7 6 0 1.687633 4.315409 0.781748 8 8 0 1.393711 -0.940171 1.495393 9 14 0 -1.485924 -0.837028 -0.070732 10 1 0 -0.574849 0.320281 -0.052346 11 6 0 4.106974 -0.588214 0.876172 12 6 0 2.325246 -0.750977 -1.149793 13 6 0 -3.125301 -0.217221 -0.688746 14 6 0 -4.301301 -0.946760 -0.490621 15 6 0 -3.210798 1.006473 -1.354395 16 6 0 -5.521777 -0.471290 -0.948447 17 6 0 -4.429188 1.488250 -1.816824 18 6 0 -5.585391 0.747870 -1.613043 19 1 0 -4.261497 -1.892339 0.038555 20 1 0 -2.314929 1.597410 -1.509901 21 1 0 -6.426156 -1.048892 -0.789022 22 1 0 -4.478521 2.439523 -2.330981 23 1 0 -6.538454 1.120581 -1.969825 24 1 0 1.673331 -1.627349 -1.181467 25 1 0 1.891175 0.003136 -1.806106 26 6 0 4.438138 -1.619589 -0.208141 27 6 0 3.777974 -1.113667 -1.495176 28 1 0 1.521910 5.384277 0.828205 29 1 0 3.592778 2.033857 -0.836504 30 1 0 0.588153 1.410721 2.150991 31 1 0 5.513371 -1.751469 -0.325772 32 1 0 4.013665 -2.589380 0.065250 33 1 0 4.311188 -0.225193 -1.843860 34 1 0 4.699301 0.318663 0.734947 35 1 0 4.256613 -0.943175 1.894903 36 1 0 3.214149 4.463240 -0.722080 37 1 0 0.207569 3.866498 2.270158 38 1 0 3.822163 -1.853626 -2.294253 39 8 0 -0.809328 -2.070824 -0.944234 40 8 0 -1.732459 -1.669983 1.329585 41 6 0 -0.877768 -3.283874 -0.192911 42 6 0 -1.004239 -2.899622 1.287238 43 1 0 -1.746800 -3.859301 -0.525355 44 1 0 0.022312 -3.871702 -0.378025 45 1 0 -1.557359 -3.655161 1.846278 46 1 0 -0.023016 -2.743570 1.734465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808767 0.000000 3 C 2.803105 1.394038 0.000000 4 C 2.759912 1.391340 2.409668 0.000000 5 C 4.090513 2.409410 1.386300 2.781178 0.000000 6 C 4.062444 2.408142 2.778948 1.389032 2.408273 7 C 4.587547 2.779216 2.403633 2.405042 1.390578 8 O 1.488814 2.742470 4.024487 3.041392 5.150583 9 Si 3.934047 4.391494 5.430835 4.260367 6.205812 10 H 3.037025 3.048998 4.025016 2.942787 4.736543 11 C 1.824273 2.947646 3.427010 4.036879 4.726269 12 C 1.827932 2.952740 3.375703 4.078166 4.682243 13 C 5.616512 5.697029 6.558844 5.350786 7.051219 14 C 6.770548 6.986048 7.917062 6.569218 8.417589 15 C 6.012825 5.720051 6.342247 5.349422 6.604523 16 C 8.018042 8.065094 8.897389 7.574546 9.250724 17 C 7.389498 6.995764 7.527762 6.543830 7.634359 18 C 8.286778 8.068927 8.726130 7.563247 8.903575 19 H 6.834071 7.281036 8.325486 6.892157 8.946009 20 H 5.425973 4.931134 5.406452 4.644893 5.604122 21 H 8.915339 9.048638 9.928904 8.532721 10.304080 22 H 7.885595 7.290239 7.647062 6.843959 7.584914 23 H 9.341113 9.053400 9.653505 8.513380 9.743578 24 H 2.365380 3.717625 4.349103 4.632450 5.618647 25 H 2.457925 2.931904 3.090705 4.005023 4.232187 26 C 2.646344 4.043192 4.350183 5.248617 5.710667 27 C 2.692229 3.825403 3.902034 5.127571 5.234890 28 H 5.670128 3.861853 3.384005 3.385978 2.146167 29 H 2.952307 2.155916 1.084823 3.395538 2.140372 30 H 2.853936 2.137545 3.385452 1.083885 3.864913 31 H 3.641183 4.856150 4.960404 6.096923 6.254929 32 H 2.947575 4.613301 5.157181 5.675234 6.536507 33 H 3.138672 3.786482 3.471172 5.166569 4.697150 34 H 2.422781 2.875184 2.942780 4.037854 4.127808 35 H 2.421981 3.527476 4.188379 4.350990 5.389613 36 H 4.945425 3.389555 2.142421 3.862819 1.081640 37 H 4.904755 3.388898 3.861876 2.145101 3.390034 38 H 3.637469 4.836205 4.887611 6.106826 6.181230 39 O 3.966163 4.937690 5.855787 5.228812 6.861331 40 O 4.384828 5.073231 6.325857 4.749952 7.144319 41 C 4.513156 5.765912 6.823543 6.002453 7.908809 42 C 4.340218 5.486070 6.733745 5.446278 7.749055 43 H 5.586748 6.767239 7.800191 6.935588 8.836201 44 H 4.433628 5.922602 6.911683 6.364689 8.110042 45 H 5.342579 6.495411 7.775608 6.365137 8.771028 46 H 3.638421 4.932776 6.211867 4.982411 7.295653 6 7 8 9 10 6 C 0.000000 7 C 1.388061 0.000000 8 O 4.427230 5.311949 0.000000 9 Si 5.214520 6.111120 3.279586 0.000000 10 H 3.861060 4.666432 2.803474 1.473010 0.000000 11 C 5.186503 5.468788 2.805192 5.677943 4.858701 12 C 5.212745 5.459457 2.810794 3.961918 3.280631 13 C 5.945901 6.772845 5.070956 1.858402 2.683043 14 C 7.166519 8.073207 6.031373 2.848630 3.960293 15 C 5.659152 6.285443 5.754322 2.832221 3.019010 16 C 7.988360 8.825058 7.349570 4.146355 5.089369 17 C 6.667180 7.222251 7.125599 4.137457 4.396983 18 C 7.768606 8.447440 7.824304 4.657924 5.265372 19 H 7.632398 8.630215 5.916957 2.971436 4.300619 20 H 4.874436 5.353473 5.406027 2.947023 2.604497 21 H 8.968356 9.852747 8.147435 4.996671 6.054347 22 H 6.774999 7.157478 7.781169 4.979974 4.992196 23 H 8.616526 9.243733 8.897960 5.741676 6.315203 24 H 5.842413 6.258657 2.777766 3.440818 3.181587 25 H 4.940481 5.033300 3.469466 3.888726 3.042619 26 C 6.422645 6.615841 3.554177 5.977106 5.377491 27 C 6.203413 6.247302 3.828618 5.460237 4.804689 28 H 2.144691 1.082636 6.360835 6.968485 5.551200 29 H 3.863748 3.384346 4.372469 5.884012 4.573879 30 H 2.158165 3.394244 2.570103 3.780241 2.719619 31 H 7.190567 7.257402 4.576729 7.063383 6.436873 32 H 6.954080 7.321196 3.410184 5.773622 5.434558 33 H 6.059141 5.864633 4.491490 6.093015 5.232631 34 H 4.968568 5.004629 3.617992 6.343638 5.332588 35 H 5.518087 5.957473 2.890645 6.070562 5.360143 36 H 3.388575 2.147930 6.117846 7.113914 5.654128 37 H 1.082928 2.146503 5.011114 5.520039 4.310667 38 H 7.185262 7.216300 4.592733 5.844083 5.393120 39 O 6.336849 7.070912 3.476138 1.656213 2.562777 40 O 5.797904 6.915351 3.214507 1.647872 2.685320 41 C 7.214803 8.079626 3.674634 2.524250 3.619593 42 C 6.663409 7.717407 3.103698 2.516028 3.513778 43 H 8.085676 8.962685 4.739995 3.067389 4.366476 44 H 7.651640 8.434878 3.739560 3.402713 4.246810 45 H 7.551580 8.671400 4.025308 3.409092 4.513783 46 H 6.284558 7.325515 2.305757 3.005618 3.589484 11 12 13 14 15 11 C 0.000000 12 C 2.702883 0.000000 13 C 7.408941 5.495992 0.000000 14 C 8.526181 6.662129 1.398018 0.000000 15 C 7.814617 5.811909 1.395646 2.398003 0.000000 16 C 9.800803 7.854587 2.423859 1.387530 2.772940 17 C 9.188579 7.147129 2.425142 2.775687 1.389396 18 C 10.095705 8.064697 2.799602 2.404265 2.402596 19 H 8.510796 6.789703 2.150796 1.084311 3.383398 20 H 7.191045 5.213044 2.150323 3.384879 1.084422 21 H 10.673890 8.763901 3.405492 2.148135 3.857810 22 H 9.652136 7.606954 3.403885 3.858140 2.148133 23 H 11.151001 9.096173 3.883361 3.386266 3.386010 24 H 3.352059 1.092715 5.025744 6.052825 5.551724 25 H 3.529033 1.089886 5.144131 6.401528 5.219278 26 C 1.532690 2.470932 7.707349 8.769851 8.168006 27 C 2.451047 1.536636 7.007793 8.143198 7.304639 28 H 6.508110 6.496088 7.434682 8.702363 6.806427 29 H 3.173785 3.075725 7.086733 8.445129 6.900173 30 H 4.242995 4.311103 4.950156 6.036770 5.184899 31 H 2.185357 3.441531 8.781363 9.848986 9.207358 32 H 2.161242 2.776115 7.560456 8.493871 8.193804 33 H 2.751738 2.168442 7.525671 8.747964 7.637857 34 H 1.092347 3.214422 7.971102 9.171376 8.210244 35 H 1.089130 3.610719 7.854611 8.884179 8.373847 36 H 5.372963 5.306708 7.880131 9.263026 7.323183 37 H 6.082188 6.123863 6.044824 7.149773 5.744768 38 H 3.425490 2.183205 7.315924 8.370554 7.650232 39 O 5.448121 3.407316 2.977390 3.696371 3.924927 40 O 5.956071 4.843228 2.850295 3.230348 4.068495 41 C 5.766904 4.194102 3.834269 4.155876 5.019876 42 C 5.624596 4.652018 3.949517 4.224342 5.206218 43 H 6.850617 5.160733 3.897653 3.874219 5.148432 44 H 5.388763 3.954499 4.833141 5.221264 5.933203 45 H 6.513980 5.699592 4.550189 4.508409 5.891434 46 H 4.736986 4.219443 4.677452 5.146188 5.810837 16 17 18 19 20 16 C 0.000000 17 C 2.405748 0.000000 18 C 1.389995 1.387982 0.000000 19 H 2.140527 3.859913 3.383958 0.000000 20 H 3.857282 2.139207 3.380574 4.285462 0.000000 21 H 1.084870 3.388414 2.148080 2.466178 4.942142 22 H 3.387125 1.082457 2.145294 4.942350 2.462612 23 H 2.147300 2.146531 1.083760 4.277360 4.275168 24 H 7.291114 6.881233 7.649639 6.064722 5.139373 25 H 7.477467 6.492508 7.516046 6.697087 4.507855 26 C 10.053186 9.532890 10.394698 8.707405 7.592600 27 C 9.337930 8.615737 9.547346 8.221421 6.668855 28 H 9.330471 7.588859 8.830045 9.328477 5.876090 29 H 9.453222 8.100040 9.300300 8.824420 5.961959 30 H 7.104909 6.397130 7.260852 6.236321 4.675989 31 H 11.126593 10.562835 11.449292 9.782670 8.596478 32 H 9.820313 9.563003 10.300281 8.304510 7.749930 33 H 9.876717 8.906783 9.946980 8.933856 6.880322 34 H 10.388854 9.550328 10.558038 9.255776 7.474889 35 H 10.194324 9.753558 10.584441 8.769558 7.825116 36 H 10.035797 8.274638 9.593211 9.841607 6.277288 37 H 7.874085 6.622612 7.639599 7.623437 5.079429 38 H 9.541031 8.915204 9.784371 8.413623 7.084403 39 O 4.976515 5.150903 5.585976 3.593773 4.005341 40 O 4.580963 5.210246 5.417579 2.848198 4.367815 41 C 5.481631 6.166266 6.358730 3.666002 5.256123 42 C 5.594929 6.373295 6.534737 3.630917 5.455749 43 H 5.089997 6.120407 6.094577 3.242011 5.573849 44 H 6.528791 7.114427 7.369671 4.737345 6.054340 45 H 5.802080 6.936886 6.897727 3.699699 6.279121 46 H 6.526687 7.066420 7.371294 4.643859 5.884121 21 22 23 24 25 21 H 0.000000 22 H 4.282518 0.000000 23 H 2.472554 2.472522 0.000000 24 H 8.129595 7.463653 8.695173 0.000000 25 H 8.445071 6.839920 8.504947 1.759577 0.000000 26 C 10.894770 10.024453 11.449788 2.931140 3.416687 27 C 10.228740 9.027372 10.566260 2.189019 2.214484 28 H 10.352432 7.393051 9.538215 7.295520 6.002718 29 H 10.482588 8.218510 10.235251 4.148218 2.821242 30 H 7.993366 6.842345 8.237344 4.638185 4.397474 31 H 11.969149 11.019219 12.497923 3.936182 4.288395 32 H 10.587386 10.156230 11.368930 2.820811 3.837718 33 H 10.820431 9.197662 10.933513 3.059918 2.431054 34 H 11.312316 9.906078 11.586458 4.076286 3.800273 35 H 11.015271 10.276348 11.650266 4.074985 4.493136 36 H 11.105114 8.115489 10.384772 6.299241 4.776808 37 H 8.804881 6.720578 8.427712 6.651656 5.863106 38 H 10.389484 9.345257 10.783949 2.430427 2.722971 39 O 5.711147 5.977397 6.637755 2.533089 3.512385 40 O 5.187007 6.150499 6.463044 4.231620 5.075688 41 C 6.011248 7.091829 7.389182 3.198347 4.590630 42 C 6.093705 7.325886 7.576149 3.857793 5.135972 43 H 5.464823 7.099138 7.060146 4.136350 5.458352 44 H 7.051235 7.993941 8.396450 2.899742 4.532818 45 H 6.119038 7.945304 7.885535 4.869971 6.214131 46 H 7.088027 7.952599 8.432340 3.553336 4.872798 26 27 28 29 30 26 C 0.000000 27 C 1.532395 0.000000 28 H 7.657188 7.260248 0.000000 29 H 3.802255 3.221033 4.276104 0.000000 30 H 5.437892 5.462786 4.290782 4.282663 0.000000 31 H 1.089659 2.187670 8.257257 4.275303 6.355437 32 H 1.093350 2.160604 8.388692 4.729125 5.664385 33 H 2.153146 1.093291 6.810738 2.575691 5.700530 34 H 2.171277 2.806041 5.980380 2.575993 4.483225 35 H 2.216592 3.427945 6.975177 4.094385 4.366236 36 H 6.226001 5.658398 2.472926 2.461373 4.946541 37 H 7.357773 7.192189 2.471918 4.946672 2.487948 38 H 2.187708 1.089961 8.211464 4.158145 6.393355 39 O 5.318021 4.718371 8.009665 6.019846 4.863592 40 O 6.359513 6.217205 7.784914 6.838752 3.943436 41 C 5.570363 5.299210 9.051960 6.976981 5.448122 42 C 5.787410 5.813865 8.672666 7.069800 4.675558 43 H 6.585621 6.245173 9.897491 7.958469 6.355153 44 H 4.959879 4.791637 9.453938 6.916218 5.883884 45 H 6.656589 6.788982 9.603636 8.129339 5.509921 46 H 4.993891 5.247350 8.322860 6.519790 4.219615 31 32 33 34 35 31 H 0.000000 32 H 1.761849 0.000000 33 H 2.465635 3.053294 0.000000 34 H 2.464403 3.061912 2.663955 0.000000 35 H 2.676598 2.473185 3.807471 1.770228 0.000000 36 H 6.638230 7.141328 4.944016 4.637469 6.096283 37 H 8.151806 7.811936 7.106811 5.926184 6.298296 38 H 2.597218 2.478964 1.758918 3.829395 4.308910 39 O 6.360896 4.954717 5.516825 6.234925 5.915746 40 O 7.432961 5.954979 6.977381 6.758391 6.059441 41 C 6.573628 4.947231 6.245513 6.703947 6.016620 42 C 6.811704 5.173864 6.723847 6.572120 5.645663 43 H 7.562598 5.928278 7.186405 7.784341 7.099466 44 H 5.886413 4.215655 5.817230 6.377468 5.627769 45 H 7.637871 5.945103 7.734445 7.494807 6.415567 46 H 5.990027 4.370909 6.158892 5.716344 4.645685 36 37 38 39 40 36 H 0.000000 37 H 4.283587 0.000000 38 H 6.537905 8.162044 0.000000 39 O 7.676699 6.827751 4.829124 0.000000 40 O 8.142155 5.941465 6.634739 2.486583 0.000000 41 C 8.777334 7.640189 5.343277 1.428517 2.377632 42 C 8.720315 6.943701 6.100439 2.388381 1.429723 43 H 9.690944 8.445260 6.177790 2.062272 2.869515 44 H 8.931823 8.180888 4.709930 2.062857 3.292828 45 H 9.760747 7.737570 7.023445 3.294940 2.058777 46 H 8.273570 6.635746 5.639856 2.871637 2.058813 41 42 43 44 45 41 C 0.000000 42 C 1.534433 0.000000 43 H 1.094007 2.181255 0.000000 44 H 1.090850 2.184456 1.775280 0.000000 45 H 2.181281 1.090553 2.387928 2.736745 0.000000 46 H 2.176536 1.089571 3.053371 2.395277 1.788214 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): 0.3106512 0.1452927 0.1135964 Leave Link 202 at Tue Mar 13 21:05:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2253.0095561926 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033586953 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.0061974973 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3759 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.78D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 251 GePol: Fraction of low-weight points (<1% of avg) = 6.68% GePol: Cavity surface area = 416.118 Ang**2 GePol: Cavity volume = 529.055 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090413509 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2252.9971561464 Hartrees. Leave Link 301 at Tue Mar 13 21:05:08 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= 50855 LenP2D= 107913. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.39D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 21:05:11 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 21:05:12 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000023 0.000003 -0.000119 Rot= 1.000000 0.000016 0.000000 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76660229995 Leave Link 401 at Tue Mar 13 21:05:21 2018, MaxMem= 3087007744 cpu: 116.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2071. Iteration 1 A*A^-1 deviation from orthogonality is 7.85D-15 for 2423 1237. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3536. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-09 for 2640 2584. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 1891. Iteration 2 A*A^-1 deviation from orthogonality is 9.56D-15 for 1906 186. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 3101. Iteration 2 A^-1*A deviation from orthogonality is 9.07D-16 for 2819 924. E= -1556.37861465646 DIIS: error= 3.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37861465646 IErMin= 1 ErrMin= 3.27D-04 ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.01D-03 OVMax= 2.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.70D-05 CP: 1.00D+00 E= -1556.37877392622 Delta-E= -0.000159269758 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37877392622 IErMin= 2 ErrMin= 9.30D-05 ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-01 0.110D+01 Coeff: -0.983D-01 0.110D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=2.17D-04 DE=-1.59D-04 OVMax= 8.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.28D-06 CP: 1.00D+00 1.10D+00 E= -1556.37878281014 Delta-E= -0.000008883917 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37878281014 IErMin= 3 ErrMin= 5.75D-05 ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 3.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.428D+00 0.630D+00 Coeff: -0.579D-01 0.428D+00 0.630D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.21D-04 DE=-8.88D-06 OVMax= 4.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.10D+00 9.25D-01 E= -1556.37878436993 Delta-E= -0.000001559788 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37878436993 IErMin= 4 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-04-0.917D-01 0.277D+00 0.814D+00 Coeff: -0.793D-04-0.917D-01 0.277D+00 0.814D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=3.37D-05 DE=-1.56D-06 OVMax= 1.87D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.10D+00 1.09D+00 9.30D-01 E= -1556.37878474752 Delta-E= -0.000000377593 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37878474752 IErMin= 5 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.546D-01 0.620D-01 0.273D+00 0.716D+00 Coeff: 0.294D-02-0.546D-01 0.620D-01 0.273D+00 0.716D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=1.55D-05 DE=-3.78D-07 OVMax= 3.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.10D+00 1.11D+00 9.84D-01 8.61D-01 E= -1556.37878475989 Delta-E= -0.000000012367 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37878475989 IErMin= 6 ErrMin= 9.04D-07 ErrMax= 9.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.147D-01-0.238D-02 0.338D-01 0.318D+00 0.664D+00 Coeff: 0.133D-02-0.147D-01-0.238D-02 0.338D-01 0.318D+00 0.664D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.01D-08 MaxDP=7.04D-06 DE=-1.24D-08 OVMax= 1.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.45D-08 CP: 1.00D+00 1.10D+00 1.12D+00 9.86D-01 9.47D-01 CP: 8.21D-01 E= -1556.37878476153 Delta-E= -0.000000001638 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37878476153 IErMin= 7 ErrMin= 4.06D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03 0.510D-03-0.870D-02-0.188D-01 0.489D-01 0.271D+00 Coeff-Com: 0.707D+00 Coeff: 0.210D-03 0.510D-03-0.870D-02-0.188D-01 0.489D-01 0.271D+00 Coeff: 0.707D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=2.43D-06 DE=-1.64D-09 OVMax= 3.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.10D+00 1.12D+00 9.90D-01 9.53D-01 CP: 9.17D-01 8.19D-01 E= -1556.37878476171 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37878476171 IErMin= 8 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-04 0.244D-02-0.434D-02-0.148D-01-0.186D-01 0.477D-01 Coeff-Com: 0.366D+00 0.621D+00 Coeff: -0.803D-04 0.244D-02-0.434D-02-0.148D-01-0.186D-01 0.477D-01 Coeff: 0.366D+00 0.621D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=9.89D-07 DE=-1.84D-10 OVMax= 1.69D-06 Error on total polarization charges = 0.01623 SCF Done: E(RM062X) = -1556.37878476 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0036 KE= 1.550731993444D+03 PE=-8.164771588400D+03 EE= 2.804663654047D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.67 (included in total energy above) Leave Link 502 at Tue Mar 13 21:23:36 2018, MaxMem= 3087007744 cpu: 13058.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 21:23:36 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 0.54370574D+02 Leave Link 801 at Tue Mar 13 21:23:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 21:23:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 21:23:37 2018, MaxMem= 3087007744 cpu: 4.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 21:23:37 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 21:23:37 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= 50855 LenP2D= 107913. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 271 Leave Link 701 at Tue Mar 13 21:24:02 2018, MaxMem= 3087007744 cpu: 304.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 21:24:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 21:29:17 2018, MaxMem= 3087007744 cpu: 3776.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.40011107D+00 6.24029855D-01-1.02292025D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000019453 -0.000060342 -0.000084398 2 6 -0.000200383 0.000082918 0.000209836 3 6 -0.000318150 0.000010812 0.000308856 4 6 0.000129877 -0.000255188 0.000038956 5 6 -0.000410017 -0.000228118 0.000497421 6 6 0.000019102 0.000044120 0.000128993 7 6 0.000000605 -0.000187066 0.000092960 8 8 0.000060238 -0.000061874 -0.000020408 9 14 0.000065049 0.000059679 0.000250132 10 1 0.000050008 0.000031537 0.000015060 11 6 0.000025521 -0.000010155 -0.000118204 12 6 -0.000191664 -0.000037038 -0.000161743 13 6 -0.000165170 -0.000061315 -0.000026470 14 6 -0.000575214 -0.000113014 -0.000191142 15 6 -0.000473120 0.000032168 -0.000087408 16 6 -0.000742328 -0.001055919 -0.000056196 17 6 -0.000141888 -0.000287495 -0.000024932 18 6 -0.000280320 0.000142790 -0.000315461 19 1 -0.000027150 -0.000092247 0.000041470 20 1 0.000560287 0.000465551 -0.000034204 21 1 0.001168864 0.000769649 0.000058784 22 1 0.000089949 0.000230687 -0.000062932 23 1 0.000525904 -0.000117183 0.000210939 24 1 0.000118822 0.000170003 -0.000023902 25 1 0.000130850 -0.000162719 0.000121520 26 6 0.000014400 0.000072966 -0.000103386 27 6 -0.000094360 0.000111171 -0.000159305 28 1 0.000034610 -0.000005658 -0.000044840 29 1 0.000132353 -0.000067996 -0.000197064 30 1 0.000170058 0.000165738 -0.000253210 31 1 0.000061292 -0.000005810 -0.000001810 32 1 -0.000016235 -0.000010181 0.000011832 33 1 -0.000029718 -0.000091384 0.000030405 34 1 0.000010500 0.000011839 -0.000007398 35 1 0.000011061 -0.000020400 0.000046112 36 1 0.000213352 0.000328712 -0.000366264 37 1 0.000194320 -0.000073920 -0.000218567 38 1 -0.000012450 0.000034791 0.000010679 39 8 0.000002318 0.000026212 0.000120549 40 8 -0.000068759 0.000108209 0.000114507 41 6 0.000019222 0.000031340 0.000141950 42 6 -0.000034305 0.000060348 0.000133030 43 1 0.000009210 0.000005444 0.000002147 44 1 -0.000013093 0.000016919 -0.000005738 45 1 0.000002241 -0.000000467 -0.000006401 46 1 -0.000006238 -0.000008112 -0.000014754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168864 RMS 0.000232050 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 21:29:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.341413 -0.221664 0.599751 2 6 2.112485 1.571507 0.661139 3 6 2.851265 2.430433 -0.151138 4 6 1.160345 2.092034 1.531948 5 6 2.639352 3.799112 -0.090820 6 6 0.949454 3.463655 1.591883 7 6 1.687633 4.315409 0.781748 8 8 1.393711 -0.940171 1.495393 9 14 -1.485924 -0.837028 -0.070732 10 1 -0.574849 0.320281 -0.052346 11 6 4.106974 -0.588214 0.876172 12 6 2.325246 -0.750977 -1.149793 13 6 -3.125301 -0.217221 -0.688746 14 6 -4.301301 -0.946760 -0.490621 15 6 -3.210798 1.006473 -1.354395 16 6 -5.521777 -0.471290 -0.948447 17 6 -4.429188 1.488250 -1.816824 18 6 -5.585391 0.747870 -1.613043 19 1 -4.261497 -1.892339 0.038555 20 1 -2.314929 1.597410 -1.509901 21 1 -6.426156 -1.048892 -0.789022 22 1 -4.478521 2.439523 -2.330981 23 1 -6.538454 1.120581 -1.969825 24 1 1.673331 -1.627349 -1.181467 25 1 1.891175 0.003136 -1.806106 26 6 4.438138 -1.619589 -0.208141 27 6 3.777974 -1.113667 -1.495176 28 1 1.521910 5.384277 0.828205 29 1 3.592778 2.033857 -0.836504 30 1 0.588153 1.410721 2.150991 31 1 5.513371 -1.751469 -0.325772 32 1 4.013665 -2.589380 0.065250 33 1 4.311188 -0.225193 -1.843860 34 1 4.699301 0.318663 0.734947 35 1 4.256613 -0.943175 1.894903 36 1 3.214149 4.463240 -0.722080 37 1 0.207569 3.866498 2.270158 38 1 3.822163 -1.853626 -2.294253 39 8 -0.809328 -2.070824 -0.944234 40 8 -1.732459 -1.669983 1.329585 41 6 -0.877768 -3.283874 -0.192911 42 6 -1.004239 -2.899622 1.287238 43 1 -1.746800 -3.859301 -0.525355 44 1 0.022312 -3.871702 -0.378025 45 1 -1.557359 -3.655161 1.846278 46 1 -0.023016 -2.743570 1.734465 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.26285 NET REACTION COORDINATE UP TO THIS POINT = 18.16444 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. Point Number 69 in FORWARD 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 21:29:18 2018, MaxMem= 3087007744 cpu: 7.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.342127 -0.223670 0.598002 2 6 0 2.113066 1.569418 0.662585 3 6 0 2.848369 2.429128 -0.151638 4 6 0 1.163662 2.089066 1.535390 5 6 0 2.636243 3.797690 -0.089988 6 6 0 0.952709 3.460559 1.597044 7 6 0 1.687865 4.313082 0.786024 8 8 0 1.396408 -0.943511 1.494647 9 14 0 -1.487405 -0.834269 -0.065882 10 1 0 -0.577256 0.324102 -0.045142 11 6 0 4.108887 -0.589182 0.870039 12 6 0 2.322728 -0.750724 -1.152295 13 6 0 -3.125917 -0.217251 -0.690784 14 6 0 -4.301566 -0.951283 -0.500599 15 6 0 -3.210461 1.009873 -1.351354 16 6 0 -5.520242 -0.475940 -0.959995 17 6 0 -4.428237 1.488576 -1.819582 18 6 0 -5.583311 0.744840 -1.622330 19 1 0 -4.261997 -1.898205 0.026595 20 1 0 -2.313816 1.608876 -1.493916 21 1 0 -6.421293 -1.048264 -0.795618 22 1 0 -4.476639 2.443114 -2.329128 23 1 0 -6.534345 1.118520 -1.978757 24 1 0 1.672296 -1.627587 -1.184181 25 1 0 1.886710 0.003328 -1.806508 26 6 0 4.439981 -1.617368 -0.217422 27 6 0 3.775144 -1.110214 -1.501869 28 1 0 1.521727 5.381833 0.832788 29 1 0 3.585978 2.033156 -0.843048 30 1 0 0.592675 1.407295 2.153062 31 1 0 5.515606 -1.745928 -0.338505 32 1 0 4.018861 -2.589096 0.054899 33 1 0 4.305816 -0.220202 -1.850227 34 1 0 4.699490 0.319064 0.729713 35 1 0 4.261391 -0.946605 1.887692 36 1 0 3.206117 4.462938 -0.727430 37 1 0 0.212281 3.862641 2.275605 38 1 0 3.818722 -1.848156 -2.302835 39 8 0 -0.808983 -2.069056 -0.936424 40 8 0 -1.736117 -1.664909 1.335367 41 6 0 -0.875805 -3.280723 -0.182754 42 6 0 -1.007604 -2.894537 1.296677 43 1 0 -1.742003 -3.859578 -0.516684 44 1 0 0.026861 -3.865943 -0.363871 45 1 0 -1.562808 -3.649404 1.854653 46 1 0 -0.028013 -2.737960 1.747280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808812 0.000000 3 C 2.802780 1.393819 0.000000 4 C 2.759751 1.390393 2.408307 0.000000 5 C 4.090375 2.409415 1.386276 2.780242 0.000000 6 C 4.062279 2.407500 2.777637 1.388991 2.407077 7 C 4.587540 2.779159 2.403178 2.404700 1.390125 8 O 1.488800 2.742396 4.024069 3.041768 5.150461 9 Si 3.934322 4.389961 5.427342 4.258887 6.201621 10 H 3.039159 3.047871 4.022112 2.940064 4.732273 11 C 1.824567 2.947184 3.426795 4.036094 4.725990 12 C 1.828032 2.953101 3.374769 4.078173 4.681331 13 C 5.617874 5.698309 6.556378 5.354945 7.048631 14 C 6.773108 6.989594 7.916471 6.577058 8.417514 15 C 6.012724 5.719176 6.337430 5.350786 6.599009 16 C 8.019216 8.067443 8.895308 7.581608 9.249274 17 C 7.390150 6.996880 7.524339 6.548723 7.630884 18 C 8.287367 8.070625 8.723130 7.569663 8.901070 19 H 6.837033 7.284937 8.325556 6.900186 8.946649 20 H 5.423297 4.924361 5.396543 4.636824 5.591512 21 H 8.911771 9.045103 9.921371 8.532760 10.296609 22 H 7.885137 7.289574 7.641819 6.846375 7.579032 23 H 9.339856 9.053049 9.648387 8.517659 9.738844 24 H 2.365552 3.718287 4.348129 4.633389 5.617837 25 H 2.457764 2.932626 3.089965 4.005170 4.231480 26 C 2.647320 4.042839 4.348756 5.248263 5.708989 27 C 2.692389 3.824630 3.899869 5.126420 5.232402 28 H 5.670083 3.861756 3.383422 3.385878 2.145500 29 H 2.952465 2.156723 1.085775 3.395248 2.140719 30 H 2.852865 2.135274 3.382890 1.082755 3.862828 31 H 3.642154 4.854995 4.957838 6.095743 6.251735 32 H 2.949855 4.614605 5.157061 5.677079 6.536334 33 H 3.138457 3.784853 3.468184 5.164131 4.693546 34 H 2.422616 2.873583 2.942074 4.035356 4.126710 35 H 2.422707 3.527968 4.189400 4.351476 5.390794 36 H 4.946467 3.391071 2.143806 3.863579 1.083348 37 H 4.903929 3.387283 3.859459 2.144437 3.387601 38 H 3.637876 4.835575 4.885119 6.105983 6.178230 39 O 3.960986 4.932919 5.850279 5.224096 6.856001 40 O 4.387819 5.072447 6.323752 4.747743 7.140670 41 C 4.506688 5.759497 6.817099 5.995506 7.902343 42 C 4.340781 5.483388 6.731089 5.441295 7.745087 43 H 5.580544 6.762117 7.794395 6.931109 8.830904 44 H 4.421743 5.911769 6.901729 6.353082 8.100319 45 H 5.344468 6.493779 7.773817 6.361258 8.767717 46 H 3.641436 4.930951 6.211139 4.976461 7.293047 6 7 8 9 10 6 C 0.000000 7 C 1.387445 0.000000 8 O 4.427548 5.312142 0.000000 9 Si 5.212008 6.107643 3.280787 0.000000 10 H 3.856803 4.661928 2.805912 1.473304 0.000000 11 C 5.185596 5.468144 2.805927 5.679305 4.861233 12 C 5.212554 5.459144 2.810967 3.962876 3.284958 13 C 5.949423 6.773284 5.074936 1.859014 2.684322 14 C 7.174389 8.077265 6.037216 2.849943 3.962894 15 C 5.659585 6.282768 5.756620 2.832352 3.018317 16 C 7.995847 8.828370 7.354178 4.146276 5.090199 17 C 6.672079 7.223138 7.129211 4.137579 4.397123 18 C 7.775543 8.450002 7.828318 4.657528 5.265466 19 H 7.640407 8.634678 5.923188 2.973024 4.303616 20 H 4.863430 5.340815 5.404808 2.948083 2.601005 21 H 8.968290 9.849064 8.146946 4.992150 6.049741 22 H 6.777008 7.155562 7.783518 4.979863 4.991191 23 H 8.621338 9.244132 8.900188 5.739693 6.313230 24 H 5.843137 6.258873 2.778524 3.444366 3.188571 25 H 4.940544 5.033363 3.469081 3.887930 3.045724 26 C 6.421736 6.614474 3.556487 5.980812 5.382532 27 C 6.201723 6.245264 3.829528 5.461925 4.808607 28 H 2.144565 1.082598 6.361111 6.964366 5.545911 29 H 3.863371 3.384490 4.372594 5.879228 4.570562 30 H 2.157470 3.392909 2.570172 3.778234 2.715538 31 H 7.188455 7.254499 4.579532 7.067362 6.441588 32 H 6.955418 7.321758 3.414394 5.780396 5.442521 33 H 6.055989 5.861241 4.491771 6.092813 5.234405 34 H 4.965846 5.002523 3.617951 6.343565 5.333336 35 H 5.518600 5.958273 2.891820 6.072703 5.363120 36 H 3.389069 2.148974 6.119016 7.108248 5.648840 37 H 1.081826 2.144550 5.011102 5.516561 4.304705 38 H 7.183700 7.214045 4.594220 5.846957 5.398195 39 O 6.332350 7.066311 3.469972 1.656140 2.564232 40 O 5.793849 6.910992 3.218462 1.647823 2.684200 41 C 7.208053 8.073215 3.665950 2.524451 3.619784 42 C 6.657349 7.712075 3.102414 2.516244 3.513591 43 H 8.081691 8.958427 4.732708 3.069290 4.368314 44 H 7.640682 8.424823 3.724293 3.401889 4.245354 45 H 7.546241 8.666604 4.025968 3.408684 4.513234 46 H 6.277421 7.320207 2.304961 3.006896 3.590358 11 12 13 14 15 11 C 0.000000 12 C 2.703016 0.000000 13 C 7.410593 5.494116 0.000000 14 C 8.529096 6.659294 1.398972 0.000000 15 C 7.814373 5.809948 1.396186 2.400089 0.000000 16 C 9.802141 7.850137 2.423260 1.386422 2.774147 17 C 9.188777 7.143897 2.424886 2.776449 1.389738 18 C 10.096050 8.059969 2.798605 2.403744 2.402934 19 H 8.514496 6.787127 2.151956 1.084509 3.385467 20 H 7.188245 5.213632 2.153897 3.390021 1.087704 21 H 10.670982 8.756349 3.400158 2.142355 3.854116 22 H 9.650945 7.603744 3.403846 3.859546 2.147889 23 H 11.149452 9.089822 3.880792 3.384426 3.384323 24 H 3.351878 1.092231 5.025468 6.050759 5.552067 25 H 3.528887 1.089358 5.140031 6.396205 5.215500 26 C 1.532762 2.471400 7.708904 8.771459 8.168075 27 C 2.451287 1.536537 7.005703 8.140088 7.301787 28 H 6.507519 6.495414 7.434487 8.706148 6.802802 29 H 3.175650 3.072689 7.080752 8.440231 6.891811 30 H 4.242148 4.309932 4.955253 6.046354 5.186783 31 H 2.185748 3.441970 8.782759 9.850614 9.206766 32 H 2.161531 2.777373 7.565021 8.498266 8.197147 33 H 2.752230 2.168225 7.521633 8.743168 7.632586 34 H 1.092435 3.214871 7.971350 9.173137 8.208250 35 H 1.089324 3.610859 7.858296 8.889780 8.375428 36 H 5.375018 5.305012 7.874018 9.259079 7.313372 37 H 6.080944 6.122713 6.048847 7.159328 5.745283 38 H 3.425834 2.183139 7.313451 8.366092 7.647421 39 O 5.444151 3.404734 2.976189 3.692898 3.926712 40 O 5.961358 4.847517 2.851761 3.234434 4.067754 41 C 5.761937 4.191840 3.834835 4.154895 5.022495 42 C 5.628069 4.656663 3.950330 4.225710 5.206637 43 H 6.844809 5.156648 3.900265 3.874248 5.154085 44 H 5.377977 3.949330 4.833201 5.220079 5.935399 45 H 6.519398 5.704513 4.549970 4.508643 5.890849 46 H 4.743494 4.228785 4.679223 5.148634 5.811691 16 17 18 19 20 16 C 0.000000 17 C 2.406384 0.000000 18 C 1.390313 1.387893 0.000000 19 H 2.139948 3.860866 3.383860 0.000000 20 H 3.861696 2.142734 3.384176 4.290336 0.000000 21 H 1.080031 3.384720 2.144968 2.461909 4.941597 22 H 3.388880 1.083108 2.146723 4.943940 2.464008 23 H 2.146762 2.144287 1.082193 4.276171 4.276492 24 H 7.287602 6.879731 7.646190 6.062593 5.143901 25 H 7.470556 6.487271 7.508993 6.691987 4.507762 26 C 10.052875 9.532003 10.393275 8.709927 7.592882 27 C 9.332744 8.611045 9.541301 8.219048 6.668504 28 H 9.333643 7.589110 8.832377 9.332757 5.861752 29 H 9.446294 8.091838 9.292089 8.820577 5.950732 30 H 7.113750 6.402973 7.268785 6.246281 4.667844 31 H 11.126053 10.561042 11.447187 9.785602 8.595902 32 H 9.822928 9.565279 10.301939 8.309678 7.754006 33 H 9.869616 8.899693 9.938716 8.930037 6.876919 34 H 10.388939 9.548930 10.556959 9.258450 7.469578 35 H 10.198587 9.756210 10.587701 8.775954 7.822986 36 H 10.029753 8.265772 9.585362 9.838974 6.261216 37 H 7.883794 6.628812 7.648756 7.633122 5.066548 38 H 9.534277 8.909525 9.776755 8.409920 7.086144 39 O 4.973382 5.151282 5.584146 3.588858 4.012793 40 O 4.582786 5.210152 5.418096 2.854361 4.365346 41 C 5.481031 6.168078 6.359100 3.663534 5.262623 42 C 5.595183 6.373655 6.534735 3.632748 5.456586 43 H 5.091229 6.125042 6.097439 3.239214 5.584438 44 H 6.528234 7.116029 7.370012 4.734846 6.060480 45 H 5.801241 6.936103 6.896611 3.700556 6.279047 46 H 6.527683 7.067395 7.371940 4.646780 5.884320 21 22 23 24 25 21 H 0.000000 22 H 4.280543 0.000000 23 H 2.471346 2.472137 0.000000 24 H 8.123593 7.462634 8.690305 0.000000 25 H 8.435085 6.835049 8.496322 1.758735 0.000000 26 C 10.891531 10.022620 11.446537 2.931690 3.416290 27 C 10.221054 9.022328 10.558420 2.188737 2.213360 28 H 10.348401 7.390140 9.538391 7.295396 6.002284 29 H 10.471049 8.208672 10.224839 4.144827 2.817085 30 H 7.995012 6.845501 8.243162 4.638242 4.395890 31 H 11.966003 11.016152 12.493871 3.937030 4.287635 32 H 10.587462 10.157768 11.368920 2.822444 3.838173 33 H 10.810585 9.189892 10.923268 3.059375 2.429805 34 H 11.307874 9.903001 11.583349 4.076315 3.800505 35 H 11.015000 10.277399 11.651699 4.074746 4.493172 36 H 11.093467 8.103695 10.374370 6.297279 4.774240 37 H 8.806458 6.723436 8.434854 6.651643 5.861881 38 H 10.381205 9.339630 10.774608 2.430469 2.721581 39 O 5.706125 5.979214 6.635275 2.532395 3.509784 40 O 5.183842 6.149377 6.461725 4.238725 5.077329 41 C 6.009319 7.094733 7.389049 3.198207 4.588361 42 C 6.090521 7.326062 7.574824 3.865447 5.138525 43 H 5.465989 7.105428 7.062978 4.133373 5.454654 44 H 7.050136 7.996746 8.396557 2.896653 4.528962 45 H 6.115124 7.944382 7.883167 4.877310 6.216569 46 H 7.084873 7.953043 8.431379 3.566151 4.879573 26 27 28 29 30 26 C 0.000000 27 C 1.532650 0.000000 28 H 7.655583 7.257767 0.000000 29 H 3.800927 3.217235 4.275886 0.000000 30 H 5.437789 5.461180 4.289896 4.281150 0.000000 31 H 1.090027 2.187866 8.253967 4.273114 6.354996 32 H 1.093507 2.161022 8.389070 4.728521 5.666762 33 H 2.153165 1.093200 6.806799 2.571030 5.697586 34 H 2.171215 2.806637 5.978330 2.579069 4.480636 35 H 2.216601 3.428167 6.976225 4.097816 4.367007 36 H 6.225162 5.655402 2.473018 2.462012 4.946137 37 H 7.356570 7.189756 2.470690 4.945184 2.487657 38 H 2.188189 1.089955 8.208596 4.153279 6.392211 39 O 5.317199 4.717343 8.004877 6.012699 4.857426 40 O 6.368485 6.223471 7.779634 6.837095 3.940855 41 C 5.570056 5.299292 9.045405 6.969993 5.439668 42 C 5.796537 5.821542 8.666661 7.068351 4.669052 43 H 6.582856 6.242475 9.893264 7.950988 6.349663 44 H 4.955115 4.789436 9.443939 6.906250 5.870446 45 H 6.667544 6.797607 9.598010 8.128903 5.505030 46 H 5.007868 5.260278 8.316791 6.521830 4.211063 31 32 33 34 35 31 H 0.000000 32 H 1.762369 0.000000 33 H 2.465103 3.053441 0.000000 34 H 2.464006 3.062029 2.664934 0.000000 35 H 2.677298 2.473000 3.808106 1.770526 0.000000 36 H 6.635888 7.141693 4.939819 4.639517 6.100461 37 H 8.149531 7.813226 7.102754 5.922986 6.298779 38 H 2.597780 2.479507 1.758507 3.830005 4.309207 39 O 6.361002 4.955930 5.514931 6.230762 5.911364 40 O 7.442842 5.967704 6.981414 6.761657 6.065569 41 C 6.574951 4.948998 6.244713 6.698878 6.010461 42 C 6.822418 5.186585 6.729599 6.574162 5.648544 43 H 7.561227 5.926921 7.183280 7.778649 7.092756 44 H 5.883997 4.212098 5.814648 6.367391 5.614563 45 H 7.650955 5.959732 7.741208 7.498706 6.420865 46 H 6.005525 4.389021 6.169540 5.721024 4.650554 36 37 38 39 40 36 H 0.000000 37 H 4.282713 0.000000 38 H 6.533536 8.159762 0.000000 39 O 7.670179 6.822399 4.830272 0.000000 40 O 8.138263 5.935833 6.642765 2.486754 0.000000 41 C 8.770578 7.632503 5.346547 1.428503 2.378168 42 C 8.716932 6.935840 6.111041 2.389060 1.429760 43 H 9.684657 8.440899 6.177201 2.062202 2.871707 44 H 8.922449 8.168979 4.712669 2.062827 3.292423 45 H 9.758068 7.730391 7.034917 3.294823 2.058619 46 H 8.272648 6.626069 5.656195 2.873954 2.058818 41 42 43 44 45 41 C 0.000000 42 C 1.534675 0.000000 43 H 1.094021 2.181496 0.000000 44 H 1.090913 2.184300 1.775465 0.000000 45 H 2.181497 1.090602 2.387368 2.737844 0.000000 46 H 2.176781 1.089568 3.053084 2.394226 1.788255 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): 0.3107264 0.1452353 0.1136556 Leave Link 202 at Tue Mar 13 21:29:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2253.0926689053 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033588839 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.0893100214 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3751 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 = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.26% GePol: Cavity surface area = 416.018 Ang**2 GePol: Cavity volume = 528.990 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090393770 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.0802706444 Hartrees. Leave Link 301 at Tue Mar 13 21:29:19 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= 50856 LenP2D= 107909. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.37D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 21:29:23 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 21:29:23 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 0.000169 -0.000047 Rot= 1.000000 0.000007 -0.000037 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= -1555.76684337177 Leave Link 401 at Tue Mar 13 21:29:33 2018, MaxMem= 3087007744 cpu: 113.3 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3343. Iteration 1 A*A^-1 deviation from orthogonality is 9.42D-15 for 3737 3287. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-10 for 2670 2580. Iteration 2 A*A^-1 deviation from unit magnitude is 1.22D-14 for 1806. Iteration 2 A*A^-1 deviation from orthogonality is 1.42D-14 for 2019 124. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 224. Iteration 2 A^-1*A deviation from orthogonality is 8.39D-16 for 1808 1710. E= -1556.37866335773 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37866335773 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 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= 0.733 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=3.03D-03 OVMax= 2.61D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.88D-05 CP: 1.00D+00 E= -1556.37879899288 Delta-E= -0.000135635150 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37879899288 IErMin= 2 ErrMin= 6.35D-05 ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-01 0.106D+01 Coeff: -0.624D-01 0.106D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=2.73D-04 DE=-1.36D-04 OVMax= 1.11D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 1.00D+00 1.07D+00 E= -1556.37880517596 Delta-E= -0.000006183082 Rises=F Damp=F DIIS: error= 9.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37880517596 IErMin= 2 ErrMin= 6.35D-05 ErrMax= 9.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 4.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-01 0.516D+00 0.545D+00 Coeff: -0.613D-01 0.516D+00 0.545D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.61D-04 DE=-6.18D-06 OVMax= 6.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.07D+00 8.05D-01 E= -1556.37880859872 Delta-E= -0.000003422760 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37880859872 IErMin= 4 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02-0.675D-01 0.140D+00 0.931D+00 Coeff: -0.338D-02-0.675D-01 0.140D+00 0.931D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=3.76D-05 DE=-3.42D-06 OVMax= 1.73D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 1.00D+00 1.07D+00 9.39D-01 1.09D+00 E= -1556.37880886638 Delta-E= -0.000000267657 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37880886638 IErMin= 5 ErrMin= 3.87D-06 ErrMax= 3.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.592D-01 0.254D-01 0.375D+00 0.656D+00 Coeff: 0.226D-02-0.592D-01 0.254D-01 0.375D+00 0.656D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.13D-05 DE=-2.68D-07 OVMax= 4.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.07D+00 9.58D-01 1.14D+00 8.63D-01 E= -1556.37880888744 Delta-E= -0.000000021066 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37880888744 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.132D-01-0.816D-02 0.190D-01 0.227D+00 0.774D+00 Coeff: 0.122D-02-0.132D-01-0.816D-02 0.190D-01 0.227D+00 0.774D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=4.37D-06 DE=-2.11D-08 OVMax= 1.58D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.25D-08 CP: 1.00D+00 1.07D+00 9.63D-01 1.16D+00 9.37D-01 CP: 9.84D-01 E= -1556.37880888972 Delta-E= -0.000000002272 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37880888972 IErMin= 7 ErrMin= 6.48D-07 ErrMax= 6.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03 0.934D-03-0.501D-02-0.259D-01 0.181D-01 0.244D+00 Coeff-Com: 0.768D+00 Coeff: 0.201D-03 0.934D-03-0.501D-02-0.259D-01 0.181D-01 0.244D+00 Coeff: 0.768D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=1.74D-06 DE=-2.27D-09 OVMax= 6.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.07D+00 9.63D-01 1.16D+00 9.48D-01 CP: 1.04D+00 9.70D-01 E= -1556.37880888969 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1556.37880888972 IErMin= 8 ErrMin= 3.14D-07 ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-04 0.240D-02-0.131D-02-0.154D-01-0.238D-01 0.614D-02 Coeff-Com: 0.383D+00 0.649D+00 Coeff: -0.775D-04 0.240D-02-0.131D-02-0.154D-01-0.238D-01 0.614D-02 Coeff: 0.383D+00 0.649D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.63D-09 MaxDP=8.91D-07 DE= 2.55D-11 OVMax= 3.29D-06 Error on total polarization charges = 0.01623 SCF Done: E(RM062X) = -1556.37880889 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0036 KE= 1.550735793593D+03 PE=-8.164938500638D+03 EE= 2.804743627510D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.67 (included in total energy above) Leave Link 502 at Tue Mar 13 21:47:45 2018, MaxMem= 3087007744 cpu: 13035.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 21:47:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.54589325D+02 Leave Link 801 at Tue Mar 13 21:47:46 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 21:47:47 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 21:47:47 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 21:47:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 21:47:47 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= 50856 LenP2D= 107909. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 267 Leave Link 701 at Tue Mar 13 21:48:13 2018, MaxMem= 3087007744 cpu: 303.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 21:48:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 21:53:27 2018, MaxMem= 3087007744 cpu: 3767.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39348639D+00 6.28944518D-01-1.02103774D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000075814 -0.000131201 -0.000108966 2 6 0.000213249 -0.000167529 -0.000251817 3 6 0.000266420 -0.000048969 -0.000464040 4 6 0.000011681 0.000213832 0.000089971 5 6 0.000318013 0.000272037 -0.000630604 6 6 0.000134849 -0.000263517 0.000010892 7 6 0.000075499 0.000167283 -0.000031044 8 8 0.000053550 -0.000076999 -0.000021930 9 14 -0.000150817 0.000127395 0.000137538 10 1 -0.000034053 -0.000037530 -0.000022462 11 6 0.000056973 -0.000034682 -0.000058449 12 6 0.000119481 0.000024014 0.000013950 13 6 0.000012073 0.000004074 -0.000045393 14 6 0.000767003 0.000241272 -0.000064201 15 6 0.000746502 0.000485150 0.000113739 16 6 0.001209204 0.001118016 -0.000287384 17 6 0.000256170 0.000173743 -0.000011258 18 6 0.000661265 0.000030076 0.000015688 19 1 0.000010520 0.000045812 -0.000019069 20 1 -0.001226484 -0.000939970 -0.000001945 21 1 -0.001647017 -0.001129396 0.000011488 22 1 -0.000100211 -0.000210376 0.000069448 23 1 -0.000475841 0.000107447 -0.000166404 24 1 -0.000053018 -0.000075349 0.000008831 25 1 -0.000058137 0.000098456 -0.000052709 26 6 0.000074348 0.000016569 -0.000218978 27 6 -0.000009903 0.000053959 -0.000070938 28 1 -0.000022358 0.000011463 0.000006870 29 1 -0.000214093 0.000128571 0.000314990 30 1 -0.000247713 -0.000238081 0.000317726 31 1 -0.000178875 0.000009208 0.000057926 32 1 0.000031275 0.000088258 -0.000021492 33 1 -0.000001498 -0.000033555 0.000031075 34 1 -0.000016399 -0.000032969 0.000025691 35 1 -0.000026100 0.000048386 -0.000064807 36 1 -0.000251846 -0.000390472 0.000463630 37 1 -0.000312239 0.000127569 0.000339241 38 1 -0.000016410 -0.000012460 0.000046229 39 8 0.000028478 0.000026101 0.000185091 40 8 -0.000077273 0.000085850 0.000117001 41 6 0.000066014 0.000018676 0.000187398 42 6 -0.000048265 0.000077859 0.000151157 43 1 0.000033320 0.000019466 -0.000001066 44 1 -0.000057248 0.000022729 -0.000013948 45 1 0.000029076 -0.000000413 -0.000035782 46 1 -0.000024980 -0.000019808 -0.000050882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647017 RMS 0.000319925 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 21:53:27 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 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 2.342127 -0.223670 0.598002 2 6 2.113066 1.569418 0.662585 3 6 2.848369 2.429128 -0.151638 4 6 1.163662 2.089066 1.535390 5 6 2.636243 3.797690 -0.089988 6 6 0.952709 3.460559 1.597044 7 6 1.687865 4.313082 0.786024 8 8 1.396408 -0.943511 1.494647 9 14 -1.487405 -0.834269 -0.065882 10 1 -0.577256 0.324102 -0.045142 11 6 4.108887 -0.589182 0.870039 12 6 2.322728 -0.750724 -1.152295 13 6 -3.125917 -0.217251 -0.690784 14 6 -4.301566 -0.951283 -0.500599 15 6 -3.210461 1.009873 -1.351354 16 6 -5.520242 -0.475940 -0.959995 17 6 -4.428237 1.488576 -1.819582 18 6 -5.583311 0.744840 -1.622330 19 1 -4.261997 -1.898205 0.026595 20 1 -2.313816 1.608876 -1.493916 21 1 -6.421293 -1.048264 -0.795618 22 1 -4.476639 2.443114 -2.329128 23 1 -6.534345 1.118520 -1.978757 24 1 1.672296 -1.627587 -1.184181 25 1 1.886710 0.003328 -1.806508 26 6 4.439981 -1.617368 -0.217422 27 6 3.775144 -1.110214 -1.501869 28 1 1.521727 5.381833 0.832788 29 1 3.585978 2.033156 -0.843048 30 1 0.592675 1.407295 2.153062 31 1 5.515606 -1.745928 -0.338505 32 1 4.018861 -2.589096 0.054899 33 1 4.305816 -0.220202 -1.850227 34 1 4.699490 0.319064 0.729713 35 1 4.261391 -0.946605 1.887692 36 1 3.206117 4.462938 -0.727430 37 1 0.212281 3.862641 2.275605 38 1 3.818722 -1.848156 -2.302835 39 8 -0.808983 -2.069056 -0.936424 40 8 -1.736117 -1.664909 1.335367 41 6 -0.875805 -3.280723 -0.182754 42 6 -1.007604 -2.894537 1.296677 43 1 -1.742003 -3.859578 -0.516684 44 1 0.026861 -3.865943 -0.363871 45 1 -1.562808 -3.649404 1.854653 46 1 -0.028013 -2.737960 1.747280 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25503 NET REACTION COORDINATE UP TO THIS POINT = 18.41947 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. Point Number 70 in FORWARD 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 21:53:28 2018, MaxMem= 3087007744 cpu: 6.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.342702 -0.225561 0.596736 2 6 0 2.112590 1.567363 0.662182 3 6 0 2.843759 2.427910 -0.155059 4 6 0 1.167191 2.085934 1.541123 5 6 0 2.630923 3.796329 -0.092204 6 6 0 0.955862 3.457300 1.604406 7 6 0 1.686389 4.310733 0.788873 8 8 0 1.398744 -0.946597 1.494237 9 14 0 -1.488665 -0.832771 -0.062752 10 1 0 -0.579498 0.326314 -0.039439 11 6 0 4.110363 -0.590217 0.864715 12 6 0 2.320733 -0.749269 -1.154334 13 6 0 -3.125367 -0.216629 -0.691847 14 6 0 -4.299623 -0.952451 -0.507696 15 6 0 -3.210335 1.011045 -1.350490 16 6 0 -5.517926 -0.478870 -0.971683 17 6 0 -4.426027 1.491203 -1.819151 18 6 0 -5.580259 0.745338 -1.628168 19 1 0 -4.261023 -1.903863 0.012263 20 1 0 -2.317100 1.604141 -1.498148 21 1 0 -6.422290 -1.064660 -0.827090 22 1 0 -4.474726 2.445889 -2.327533 23 1 0 -6.531386 1.116276 -1.990900 24 1 0 1.670668 -1.626101 -1.187683 25 1 0 1.882839 0.006408 -1.805407 26 6 0 4.440901 -1.615189 -0.225941 27 6 0 3.772218 -1.107185 -1.507802 28 1 0 1.520270 5.379384 0.838071 29 1 0 3.579343 2.032750 -0.847017 30 1 0 0.601104 1.403000 2.164586 31 1 0 5.516235 -1.740875 -0.350130 32 1 0 4.022881 -2.588482 0.044568 33 1 0 4.301099 -0.216776 -1.857108 34 1 0 4.699527 0.319001 0.725142 35 1 0 4.265744 -0.949918 1.880951 36 1 0 3.198903 4.461643 -0.728106 37 1 0 0.220427 3.858579 2.291569 38 1 0 3.813407 -1.844099 -2.309752 39 8 0 -0.807852 -2.068910 -0.929341 40 8 0 -1.740615 -1.660545 1.339531 41 6 0 -0.871655 -3.278578 -0.172110 42 6 0 -1.011256 -2.889665 1.306189 43 1 0 -1.733371 -3.862882 -0.507864 44 1 0 0.035086 -3.859467 -0.347024 45 1 0 -1.569145 -3.643642 1.862755 46 1 0 -0.034273 -2.731829 1.762018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808815 0.000000 3 C 2.803063 1.393926 0.000000 4 C 2.759837 1.391127 2.409328 0.000000 5 C 4.090637 2.409576 1.386297 2.781317 0.000000 6 C 4.062289 2.407835 2.778402 1.388996 2.408165 7 C 4.587551 2.779168 2.403235 2.405239 1.390343 8 O 1.488777 2.742607 4.024369 3.041720 5.150768 9 Si 3.934844 4.388077 5.423141 4.259674 6.196809 10 H 3.041140 3.046279 4.018552 2.940299 4.727642 11 C 1.824668 2.947418 3.428311 4.035044 4.727179 12 C 1.827840 2.951244 3.371435 4.078545 4.678333 13 C 5.617856 5.696685 6.550740 5.358545 7.042605 14 C 6.772638 6.988173 7.910695 6.581451 8.411660 15 C 6.013077 5.717855 6.331556 5.355328 6.592525 16 C 8.019574 8.067302 8.890108 7.588359 9.244163 17 C 7.389146 6.994021 7.516410 6.552040 7.622106 18 C 8.286504 8.068542 8.715801 7.574278 8.893326 19 H 6.838676 7.286615 8.322871 6.908067 8.944385 20 H 5.426795 4.928543 5.396013 4.648610 5.591539 21 H 8.919442 9.054814 9.925187 8.551894 10.301939 22 H 7.884499 7.287176 7.634146 6.850350 7.570379 23 H 9.340547 9.053212 9.642823 8.525462 9.733224 24 H 2.365860 3.716922 4.344820 4.634552 5.614705 25 H 2.456740 2.928884 3.083939 4.004477 4.225895 26 C 2.647698 4.042082 4.347704 5.247666 5.707752 27 C 2.692556 3.823141 3.897287 5.126219 5.229811 28 H 5.670101 3.861771 3.383656 3.386113 2.145932 29 H 2.951894 2.155372 1.084454 3.394778 2.139965 30 H 2.853686 2.137481 3.385364 1.084232 3.865396 31 H 3.641983 4.853248 4.955698 6.093889 6.249174 32 H 2.951489 4.615378 5.156973 5.678452 6.536212 33 H 3.139546 3.784117 3.466291 5.164478 4.691416 34 H 2.422326 2.873084 2.943828 4.033023 4.127830 35 H 2.423219 3.529614 4.192505 4.351197 5.393778 36 H 4.945521 3.389665 2.142564 3.862804 1.081488 37 H 4.904764 3.388931 3.861952 2.145181 3.390685 38 H 3.637349 4.833554 4.881903 6.105477 6.174966 39 O 3.956367 4.927922 5.844242 5.221754 6.850329 40 O 4.391400 5.072020 6.321847 4.746796 7.137064 41 C 4.499347 5.751948 6.809449 5.989161 7.894856 42 C 4.341636 5.480717 6.728520 5.436672 7.741026 43 H 5.573564 6.756330 7.787725 6.928205 8.825155 44 H 4.406931 5.897882 6.888875 6.339917 8.087924 45 H 5.346833 6.492390 7.772325 6.357596 8.764452 46 H 3.645445 4.929677 6.211373 4.970227 7.290971 6 7 8 9 10 6 C 0.000000 7 C 1.388204 0.000000 8 O 4.427482 5.312231 0.000000 9 Si 5.211511 6.104250 3.282423 0.000000 10 H 3.855209 4.657890 2.808185 1.473298 0.000000 11 C 5.184633 5.468155 2.806454 5.680506 4.863365 12 C 5.212365 5.457295 2.811393 3.963589 3.288040 13 C 5.952056 6.770712 5.077341 1.858544 2.683631 14 C 7.178231 8.075552 6.039798 2.848471 3.961545 15 C 5.663282 6.280343 5.759204 2.832326 3.018114 16 C 8.002475 8.828477 7.357978 4.145642 5.089742 17 C 6.674655 7.218946 7.130874 4.136894 4.395467 18 C 7.779792 8.447385 7.830615 4.656404 5.263768 19 H 7.648064 8.636899 5.928369 2.973017 4.304647 20 H 4.875687 5.346404 5.410003 2.947068 2.603831 21 H 8.988739 9.861889 8.159109 4.997863 6.057509 22 H 6.780442 7.151851 7.785405 4.979498 4.990068 23 H 8.629340 9.244648 8.904413 5.739823 6.313257 24 H 5.843602 6.257237 2.779993 3.446190 3.192746 25 H 4.939106 5.029522 3.468460 3.886915 3.046980 26 C 6.420733 6.613149 3.558194 5.983190 5.385965 27 C 6.200987 6.243336 3.830327 5.462633 4.811282 28 H 2.144815 1.082603 6.361082 6.961038 5.541892 29 H 3.862833 3.383581 4.371841 5.874606 4.567282 30 H 2.158658 3.394899 2.570254 3.785082 2.722279 31 H 7.185975 7.251690 4.581081 7.069360 6.444203 32 H 6.956378 7.322046 3.418102 5.785428 5.448392 33 H 6.055703 5.859715 4.493086 6.092662 5.236324 34 H 4.963573 5.001698 3.617792 6.343586 5.334111 35 H 5.518638 5.959879 2.892966 6.074943 5.365914 36 H 3.388297 2.147487 6.117880 7.102592 5.643716 37 H 1.083550 2.147459 5.011376 5.520199 4.307015 38 H 7.182690 7.211632 4.594174 5.846688 5.400243 39 O 6.330053 7.062106 3.464445 1.656056 2.565379 40 O 5.790811 6.906789 3.223233 1.647752 2.682789 41 C 7.201936 8.066270 3.656440 2.524803 3.619144 42 C 6.651500 7.706531 3.101446 2.516492 3.512783 43 H 8.079526 8.954567 4.724751 3.072389 4.370378 44 H 7.628302 8.412445 3.706024 3.400517 4.241825 45 H 7.540941 8.661628 4.027185 3.408086 4.512016 46 H 6.269811 7.314737 2.304842 3.008565 3.590927 11 12 13 14 15 11 C 0.000000 12 C 2.702708 0.000000 13 C 7.410685 5.491595 0.000000 14 C 8.528927 6.654964 1.397935 0.000000 15 C 7.814332 5.807744 1.395784 2.398367 0.000000 16 C 9.802485 7.845448 2.423100 1.387020 2.772782 17 C 9.187242 7.140061 2.424710 2.776209 1.388562 18 C 10.094867 8.055064 2.797958 2.403741 2.400885 19 H 8.516598 6.783329 2.152264 1.084911 3.384927 20 H 7.191010 5.212125 2.149098 3.383423 1.082328 21 H 10.678206 8.754828 3.406926 2.149492 3.859942 22 H 9.649464 7.600244 3.403710 3.858909 2.147575 23 H 11.149596 9.085159 3.881383 3.385305 3.383871 24 H 3.352239 1.092031 5.023387 6.046533 5.550246 25 H 3.528084 1.089355 5.135358 6.389547 5.211206 26 C 1.532760 2.471203 7.708531 8.770141 8.167198 27 C 2.451620 1.536180 7.002539 8.135034 7.298471 28 H 6.507337 6.493905 7.432224 8.704848 6.800794 29 H 3.176786 3.068904 7.073679 8.432359 6.884555 30 H 4.239985 4.313307 4.966790 6.058578 5.199659 31 H 2.185483 3.441112 8.781650 9.848731 9.204716 32 H 2.161795 2.778017 7.567394 8.499745 8.198914 33 H 2.753935 2.167784 7.517330 8.736965 7.627965 34 H 1.092371 3.214388 7.970177 9.171760 8.206892 35 H 1.089157 3.610579 7.860377 8.892196 8.377310 36 H 5.374862 5.301552 7.866635 9.251427 7.305636 37 H 6.079417 6.125178 6.058253 7.170268 5.757010 38 H 3.426024 2.182136 7.308411 8.358451 7.642315 39 O 5.440038 3.402958 2.976277 3.690086 3.928793 40 O 5.966992 4.852251 2.851127 3.234527 4.066162 41 C 5.755240 4.189691 3.837301 4.156255 5.025820 42 C 5.631459 4.662362 3.950536 4.225676 5.206671 43 H 6.836925 5.152502 3.907258 3.880240 5.162035 44 H 5.363225 3.943256 4.835043 5.221711 5.938147 45 H 6.525052 5.710637 4.548872 4.507445 5.889360 46 H 4.750754 4.240484 4.680016 5.148884 5.812416 16 17 18 19 20 16 C 0.000000 17 C 2.406581 0.000000 18 C 1.390519 1.387458 0.000000 19 H 2.139757 3.861059 3.383735 0.000000 20 H 3.855047 2.136205 3.376782 4.285589 0.000000 21 H 1.087166 3.391413 2.151007 2.465735 4.942206 22 H 3.388334 1.082704 2.145504 4.943749 2.460034 23 H 2.147183 2.145368 1.083426 4.276500 4.270951 24 H 7.282766 6.876483 7.641576 6.058216 5.141317 25 H 7.463372 6.481250 7.501685 6.685814 4.504071 26 C 10.051149 9.529449 10.390475 8.709969 7.592969 27 C 9.326788 8.605799 9.534944 8.214515 6.665672 28 H 9.334375 7.585331 8.830302 9.335470 5.868202 29 H 9.438437 8.082344 9.282562 8.815136 5.947750 30 H 7.128825 6.414826 7.281948 6.261639 4.687430 31 H 11.123475 10.557127 11.443199 9.785329 8.594662 32 H 9.823962 9.565632 10.302072 8.312208 7.755864 33 H 9.862349 8.892771 9.930726 8.924727 6.873511 34 H 10.388078 9.545849 10.554328 9.259632 7.471791 35 H 10.201941 9.756880 10.589220 8.781102 7.827858 36 H 10.022530 8.255511 9.575737 9.834547 6.259759 37 H 7.898795 6.640183 7.661891 7.647507 5.087582 38 H 9.525128 8.902427 9.767840 8.401889 7.080408 39 O 4.971400 5.153383 5.584283 3.583050 4.011568 40 O 4.583246 5.207900 5.416491 2.858898 4.363821 41 C 5.483203 6.172286 6.362622 3.662193 5.261999 42 C 5.595597 6.373415 6.534484 3.634149 5.455623 43 H 5.097992 6.134826 6.106498 3.239956 5.586568 44 H 6.531048 7.120278 7.374121 4.733924 6.058786 45 H 5.800232 6.934324 6.894833 3.700994 6.276491 46 H 6.528353 7.067268 7.371704 4.648934 5.885628 21 22 23 24 25 21 H 0.000000 22 H 4.285824 0.000000 23 H 2.474437 2.472052 0.000000 24 H 8.120419 7.459640 8.685590 0.000000 25 H 8.430864 6.829519 8.489135 1.758319 0.000000 26 C 10.893731 10.019853 11.444084 2.932449 3.415841 27 C 10.217297 9.017116 10.551844 2.188210 2.213235 28 H 10.362564 7.386909 9.539724 7.294046 5.999024 29 H 10.470292 8.199430 10.216420 4.140808 2.811174 30 H 8.022938 6.857901 8.259703 4.642965 4.399336 31 H 11.967169 11.011740 12.490020 3.937392 4.286302 32 H 10.591667 10.157809 11.369297 2.824451 3.838703 33 H 10.806060 9.182930 10.915020 3.058349 2.429087 34 H 11.314537 9.899970 11.582139 4.076311 3.799358 35 H 11.026365 10.278067 11.654973 4.075311 4.492441 36 H 11.095818 8.093579 10.366516 6.293436 4.768828 37 H 8.836854 6.736190 8.452617 6.655081 5.864132 38 H 10.371852 9.332602 10.764768 2.428558 2.721366 39 O 5.704462 5.981999 6.635598 2.530984 3.509168 40 O 5.193015 6.146992 6.461732 4.245568 5.079251 41 C 6.011654 7.099119 7.392922 3.197729 4.587595 42 C 6.095967 7.325824 7.575631 3.874107 5.142475 43 H 5.469727 7.115252 7.071941 4.129507 5.452706 44 H 7.052597 8.001146 8.401125 2.893054 4.526153 45 H 6.118777 7.942500 7.882342 4.885901 6.220488 46 H 7.091523 7.953038 8.432365 3.581926 4.888740 26 27 28 29 30 26 C 0.000000 27 C 1.532441 0.000000 28 H 7.654165 7.256030 0.000000 29 H 3.799405 3.214504 4.275425 0.000000 30 H 5.437658 5.462914 4.291403 4.282084 0.000000 31 H 1.089753 2.187090 8.250917 4.270678 6.353444 32 H 1.093259 2.160307 8.389255 4.727308 5.668771 33 H 2.153093 1.092959 6.805439 2.569355 5.699795 34 H 2.170838 2.807125 5.977282 2.581362 4.477066 35 H 2.216361 3.428112 6.977484 4.099910 4.364202 36 H 6.222750 5.652298 2.472441 2.461381 4.946870 37 H 7.356113 7.190915 2.472872 4.946382 2.488154 38 H 2.188245 1.089890 8.206459 4.150221 6.393922 39 O 5.315077 4.715567 8.001311 6.006486 4.859188 40 O 6.376825 6.229353 7.774666 6.835450 3.943308 41 C 5.567136 5.297600 9.038920 6.962549 5.435655 42 C 5.804974 5.829014 8.660538 7.066828 4.665139 43 H 6.576720 6.237407 9.890258 7.943453 6.349904 44 H 4.945973 4.784204 9.432210 6.894199 5.858509 45 H 6.678168 6.806205 9.592156 8.128421 5.501789 46 H 5.022554 5.274520 8.310359 6.524301 4.202687 31 32 33 34 35 31 H 0.000000 32 H 1.761911 0.000000 33 H 2.463821 3.052665 0.000000 34 H 2.462989 3.061779 2.667174 0.000000 35 H 2.677137 2.473091 3.809439 1.770372 0.000000 36 H 6.632053 7.140045 4.937316 4.639535 6.101666 37 H 8.147272 7.814875 7.104360 5.919852 6.297209 38 H 2.598152 2.478065 1.758098 3.830769 4.308846 39 O 6.359022 4.955243 5.512943 6.226609 5.906882 40 O 7.451394 5.979622 6.986077 6.765464 6.072436 41 C 6.572773 4.947692 6.242694 6.692212 6.002548 42 C 6.831635 5.198551 6.735866 6.576184 5.651521 43 H 7.555434 5.921462 7.178397 7.771141 7.083868 44 H 5.876345 4.203718 5.809339 6.353436 5.597125 45 H 7.662897 5.974104 7.748584 7.502863 6.426695 46 H 6.020905 4.408024 6.182153 5.726390 4.656125 36 37 38 39 40 36 H 0.000000 37 H 4.284092 0.000000 38 H 6.530054 8.161017 0.000000 39 O 7.664379 6.823983 4.828261 0.000000 40 O 8.133582 5.934037 6.648166 2.486883 0.000000 41 C 8.762967 7.628982 5.345750 1.428554 2.378693 42 C 8.712378 6.930138 6.119282 2.390106 1.429619 43 H 9.678510 8.442459 6.171631 2.062175 2.874580 44 H 8.910434 8.158723 4.710596 2.062943 3.291328 45 H 9.754102 7.724621 7.044149 3.294715 2.058116 46 H 8.270441 6.616554 5.672038 2.877724 2.058579 41 42 43 44 45 41 C 0.000000 42 C 1.534963 0.000000 43 H 1.093937 2.181603 0.000000 44 H 1.090966 2.183681 1.775760 0.000000 45 H 2.181843 1.090637 2.386393 2.739208 0.000000 46 H 2.177382 1.089581 3.052635 2.392579 1.788123 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): 0.3107029 0.1452310 0.1137398 Leave Link 202 at Tue Mar 13 21:53:29 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 2253.2117833737 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033585045 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.2084248692 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3755 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-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) = 6.39% GePol: Cavity surface area = 415.989 Ang**2 GePol: Cavity volume = 528.959 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090367778 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.1993880913 Hartrees. Leave Link 301 at Tue Mar 13 21:53:29 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= 50867 LenP2D= 107926. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.39D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 21:53:32 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 21:53:33 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 -0.000028 -0.000134 Rot= 1.000000 -0.000005 -0.000003 -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= -1555.76686652477 Leave Link 401 at Tue Mar 13 21:53:42 2018, MaxMem= 3087007744 cpu: 113.4 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 9.91D-15 for 2369 1174. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-11 for 2417 2415. E= -1556.37861490284 DIIS: error= 3.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37861490284 IErMin= 1 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.38D-04 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= 0.733 Goal= None Shift= 0.000 RMSDP=5.01D-05 MaxDP=3.82D-03 OVMax= 3.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.01D-05 CP: 1.00D+00 E= -1556.37880638819 Delta-E= -0.000191485344 Rises=F Damp=F DIIS: error= 9.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37880638819 IErMin= 2 ErrMin= 9.24D-05 ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-06 BMatP= 1.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.105D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=3.62D-04 DE=-1.91D-04 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.68D-06 CP: 1.00D+00 1.07D+00 E= -1556.37881475846 Delta-E= -0.000008370271 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37881475846 IErMin= 2 ErrMin= 9.24D-05 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-06 BMatP= 6.72D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.654D-01 0.527D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.653D-01 0.527D+00 0.539D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=2.32D-04 DE=-8.37D-06 OVMax= 8.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.07D+00 7.96D-01 E= -1556.37882091738 Delta-E= -0.000006158920 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37882091738 IErMin= 4 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 5.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-02-0.481D-01 0.122D+00 0.932D+00 Coeff: -0.612D-02-0.481D-01 0.122D+00 0.932D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=5.40D-05 DE=-6.16D-06 OVMax= 1.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.14D-07 CP: 1.00D+00 1.06D+00 9.22D-01 1.09D+00 E= -1556.37882127838 Delta-E= -0.000000361001 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37882127838 IErMin= 5 ErrMin= 5.69D-06 ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.546D-01 0.143D-01 0.369D+00 0.670D+00 Coeff: 0.181D-02-0.546D-01 0.143D-01 0.369D+00 0.670D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=2.31D-05 DE=-3.61D-07 OVMax= 5.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.06D+00 9.37D-01 1.15D+00 8.96D-01 E= -1556.37882131055 Delta-E= -0.000000032167 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37882131055 IErMin= 6 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.173D-01-0.926D-02 0.388D-01 0.280D+00 0.707D+00 Coeff: 0.150D-02-0.173D-01-0.926D-02 0.388D-01 0.280D+00 0.707D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=9.26D-08 MaxDP=7.91D-06 DE=-3.22D-08 OVMax= 1.67D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.34D-08 CP: 1.00D+00 1.06D+00 9.42D-01 1.16D+00 9.90D-01 CP: 8.89D-01 E= -1556.37882131420 Delta-E= -0.000000003651 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37882131420 IErMin= 7 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.257D-02-0.573D-02-0.169D-01 0.658D-01 0.307D+00 Coeff-Com: 0.652D+00 Coeff: 0.500D-03-0.257D-02-0.573D-02-0.169D-01 0.658D-01 0.307D+00 Coeff: 0.652D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=3.61D-06 DE=-3.65D-09 OVMax= 4.91D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-08 CP: 1.00D+00 1.06D+00 9.43D-01 1.17D+00 9.94D-01 CP: 9.78D-01 8.16D-01 E= -1556.37882131441 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37882131441 IErMin= 8 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 3.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.209D-02-0.124D-02-0.160D-01-0.189D-01 0.180D-01 Coeff-Com: 0.320D+00 0.697D+00 Coeff: -0.387D-04 0.209D-02-0.124D-02-0.160D-01-0.189D-01 0.180D-01 Coeff: 0.320D+00 0.697D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.52D-06 DE=-2.11D-10 OVMax= 2.82D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.99D-09 CP: 1.00D+00 1.06D+00 9.43D-01 1.17D+00 1.00D+00 CP: 9.74D-01 9.44D-01 8.95D-01 E= -1556.37882131463 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37882131463 IErMin= 9 ErrMin= 6.06D-08 ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 6.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-04 0.888D-03-0.276D-04-0.412D-02-0.104D-01-0.167D-01 Coeff-Com: 0.585D-01 0.239D+00 0.733D+00 Coeff: -0.478D-04 0.888D-03-0.276D-04-0.412D-02-0.104D-01-0.167D-01 Coeff: 0.585D-01 0.239D+00 0.733D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=3.85D-07 DE=-2.18D-10 OVMax= 9.11D-07 Error on total polarization charges = 0.01625 SCF Done: E(RM062X) = -1556.37882131 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0036 KE= 1.550735821929D+03 PE=-8.165178995586D+03 EE= 2.804864964250D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.67 (included in total energy above) Leave Link 502 at Tue Mar 13 22:13:50 2018, MaxMem= 3087007744 cpu: 14423.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 22:13:50 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 0.53371006D+02 Leave Link 801 at Tue Mar 13 22:13:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 22:13:51 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 Tue Mar 13 22:13:51 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 22:13:51 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 22:13:51 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= 50867 LenP2D= 107926. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 266 Leave Link 701 at Tue Mar 13 22:14:17 2018, MaxMem= 3087007744 cpu: 302.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 22:14:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 22:19:33 2018, MaxMem= 3087007744 cpu: 3774.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39941017D+00 6.26323612D-01-1.02955365D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000107714 -0.000089558 -0.000222336 2 6 -0.000147797 0.000025168 0.000189757 3 6 -0.000412569 0.000063593 0.000284173 4 6 0.000008833 -0.000345027 0.000300536 5 6 -0.000434864 -0.000350752 0.000501520 6 6 -0.000173746 0.000228335 0.000514525 7 6 -0.000202335 -0.000192028 0.000291514 8 8 0.000071951 -0.000103658 -0.000010155 9 14 0.000013139 0.000133705 0.000255362 10 1 0.000018515 -0.000056740 -0.000086749 11 6 0.000032795 -0.000031360 -0.000177227 12 6 -0.000059472 0.000084285 0.000027431 13 6 0.000123862 0.000065632 0.000088520 14 6 -0.000461835 -0.000685288 -0.000099182 15 6 -0.000880389 -0.001059448 0.000177391 16 6 -0.002033806 -0.001436179 -0.000412766 17 6 -0.000475563 0.000095534 -0.000053619 18 6 -0.000854318 -0.000381535 -0.000275804 19 1 0.000112233 0.000347317 0.000009154 20 1 0.001804510 0.001215692 -0.000028544 21 1 0.002375043 0.001798246 0.000000643 22 1 0.000037782 0.000041966 -0.000033096 23 1 0.000272459 -0.000041787 0.000184833 24 1 -0.000134236 -0.000176696 0.000046746 25 1 -0.000037360 0.000091766 -0.000097630 26 6 0.000020477 0.000032291 -0.000262098 27 6 -0.000058809 0.000078430 -0.000180238 28 1 0.000013477 0.000014083 -0.000038241 29 1 0.000334318 -0.000155051 -0.000348142 30 1 0.000235470 0.000355425 -0.000395230 31 1 0.000007401 -0.000025062 0.000075696 32 1 -0.000031150 -0.000028442 0.000088704 33 1 0.000087828 0.000097862 0.000011621 34 1 0.000003180 0.000016138 0.000045562 35 1 -0.000035043 0.000024797 0.000036272 36 1 0.000309598 0.000361103 -0.000417550 37 1 0.000420337 -0.000166601 -0.000593138 38 1 0.000072336 -0.000070572 0.000041534 39 8 -0.000001588 -0.000003398 0.000272817 40 8 -0.000122919 0.000146288 0.000115394 41 6 0.000168973 0.000012483 0.000293018 42 6 -0.000054497 0.000128095 0.000235575 43 1 0.000032558 0.000013155 -0.000046468 44 1 -0.000107218 0.000021467 -0.000086940 45 1 0.000058353 -0.000040705 -0.000085832 46 1 -0.000023628 -0.000052969 -0.000137315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375043 RMS 0.000450805 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 22:19:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.342702 -0.225561 0.596736 2 6 2.112590 1.567363 0.662182 3 6 2.843759 2.427910 -0.155059 4 6 1.167191 2.085934 1.541123 5 6 2.630923 3.796329 -0.092204 6 6 0.955862 3.457300 1.604406 7 6 1.686389 4.310733 0.788873 8 8 1.398744 -0.946597 1.494237 9 14 -1.488665 -0.832771 -0.062752 10 1 -0.579498 0.326314 -0.039439 11 6 4.110363 -0.590217 0.864715 12 6 2.320733 -0.749269 -1.154334 13 6 -3.125367 -0.216629 -0.691847 14 6 -4.299623 -0.952451 -0.507696 15 6 -3.210335 1.011045 -1.350490 16 6 -5.517926 -0.478870 -0.971683 17 6 -4.426027 1.491203 -1.819151 18 6 -5.580259 0.745338 -1.628168 19 1 -4.261023 -1.903863 0.012263 20 1 -2.317100 1.604141 -1.498148 21 1 -6.422290 -1.064660 -0.827090 22 1 -4.474726 2.445889 -2.327533 23 1 -6.531386 1.116276 -1.990900 24 1 1.670668 -1.626101 -1.187683 25 1 1.882839 0.006408 -1.805407 26 6 4.440901 -1.615189 -0.225941 27 6 3.772218 -1.107185 -1.507802 28 1 1.520270 5.379384 0.838071 29 1 3.579343 2.032750 -0.847017 30 1 0.601104 1.403000 2.164586 31 1 5.516235 -1.740875 -0.350130 32 1 4.022881 -2.588482 0.044568 33 1 4.301099 -0.216776 -1.857108 34 1 4.699527 0.319001 0.725142 35 1 4.265744 -0.949918 1.880951 36 1 3.198903 4.461643 -0.728106 37 1 0.220427 3.858579 2.291569 38 1 3.813407 -1.844099 -2.309752 39 8 -0.807852 -2.068910 -0.929341 40 8 -1.740615 -1.660545 1.339531 41 6 -0.871655 -3.278578 -0.172110 42 6 -1.011256 -2.889665 1.306189 43 1 -1.733371 -3.862882 -0.507864 44 1 0.035086 -3.859467 -0.347024 45 1 -1.569145 -3.643642 1.862755 46 1 -0.034273 -2.731829 1.762018 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25121 NET REACTION COORDINATE UP TO THIS POINT = 18.67068 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. Point Number 71 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 7 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 22:19:34 2018, MaxMem= 3087007744 cpu: 10.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.343064 -0.227004 0.594287 2 6 0 2.112963 1.565788 0.662923 3 6 0 2.840198 2.426890 -0.157530 4 6 0 1.171812 2.083782 1.546887 5 6 0 2.627799 3.795230 -0.091741 6 6 0 0.960521 3.455079 1.612182 7 6 0 1.687260 4.308998 0.794374 8 8 0 1.401035 -0.949217 1.493050 9 14 0 -1.489613 -0.830611 -0.058570 10 1 0 -0.580223 0.327939 -0.037609 11 6 0 4.111111 -0.591422 0.859115 12 6 0 2.317503 -0.749823 -1.156978 13 6 0 -3.125331 -0.215367 -0.691319 14 6 0 -4.299686 -0.953823 -0.513670 15 6 0 -3.209688 1.013388 -1.347883 16 6 0 -5.517186 -0.482321 -0.983208 17 6 0 -4.425797 1.490389 -1.823155 18 6 0 -5.580141 0.740962 -1.640223 19 1 0 -4.259945 -1.901878 0.009952 20 1 0 -2.313631 1.615370 -1.481768 21 1 0 -6.417137 -1.059641 -0.831824 22 1 0 -4.473782 2.446329 -2.329366 23 1 0 -6.530154 1.111017 -2.005882 24 1 0 1.669701 -1.629473 -1.187409 25 1 0 1.874585 0.004634 -1.807248 26 6 0 4.440550 -1.613872 -0.234232 27 6 0 3.769582 -1.103645 -1.513949 28 1 0 1.520882 5.377573 0.844488 29 1 0 3.571540 2.032163 -0.856351 30 1 0 0.607989 1.401013 2.170887 31 1 0 5.515508 -1.738852 -0.359829 32 1 0 4.023410 -2.587765 0.034960 33 1 0 4.296191 -0.210803 -1.861452 34 1 0 4.699858 0.318291 0.721584 35 1 0 4.267084 -0.953310 1.874345 36 1 0 3.191872 4.461431 -0.732227 37 1 0 0.227270 3.855820 2.299520 38 1 0 3.811762 -1.838851 -2.317495 39 8 0 -0.808331 -2.068155 -0.922454 40 8 0 -1.743347 -1.656460 1.344464 41 6 0 -0.867645 -3.276272 -0.162678 42 6 0 -1.013322 -2.885266 1.314661 43 1 0 -1.724592 -3.866579 -0.500217 44 1 0 0.042989 -3.852277 -0.333533 45 1 0 -1.572688 -3.639231 1.869671 46 1 0 -0.038081 -2.726685 1.773452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808801 0.000000 3 C 2.802770 1.394098 0.000000 4 C 2.760255 1.391214 2.409621 0.000000 5 C 4.090241 2.409354 1.386289 2.781017 0.000000 6 C 4.062668 2.408036 2.778892 1.389015 2.408085 7 C 4.587529 2.779155 2.403688 2.404901 1.390601 8 O 1.488888 2.742481 4.024140 3.042125 5.150368 9 Si 3.934461 4.386552 5.419259 4.260794 6.192947 10 H 3.041851 3.045696 4.014878 2.943338 4.724028 11 C 1.824534 2.946972 3.429139 4.033513 4.727268 12 C 1.827819 2.952276 3.370996 4.080786 4.678517 13 C 5.617496 5.696158 6.546296 5.362937 7.038671 14 C 6.773623 6.989627 7.907844 6.588644 8.409612 15 C 6.011959 5.716564 6.325824 5.359383 6.587321 16 C 8.021047 8.069924 8.887694 7.597957 9.242994 17 C 7.389922 6.995832 7.513057 6.560681 7.619928 18 C 8.288979 8.072712 8.714519 7.586153 8.893629 19 H 6.837132 7.284575 8.317350 6.910256 8.939150 20 H 5.421176 4.919034 5.382761 4.641171 5.576889 21 H 8.914494 9.049296 9.915080 8.551697 10.292150 22 H 7.884405 7.287960 7.629650 6.857807 7.566965 23 H 9.342653 9.057197 9.641131 8.537489 9.733295 24 H 2.365328 3.718858 4.345664 4.638160 5.616568 25 H 2.457743 2.931855 3.085661 4.008363 4.228346 26 C 2.647507 4.041384 4.346811 5.246873 5.706554 27 C 2.692232 3.822176 3.894651 5.126092 5.227362 28 H 5.670085 3.861765 3.383957 3.385893 2.146066 29 H 2.952514 2.157115 1.085828 3.396603 2.140953 30 H 2.854224 2.136833 3.384776 1.083257 3.864117 31 H 3.641486 4.852214 4.954958 6.092273 6.247943 32 H 2.951204 4.614775 5.155949 5.678106 6.535014 33 H 3.137773 3.780903 3.461313 5.161748 4.686545 34 H 2.422402 2.872580 2.945737 4.030533 4.128442 35 H 2.422380 3.528971 4.194075 4.348777 5.394569 36 H 4.945860 3.390463 2.143201 3.863705 1.082693 37 H 4.904473 3.387999 3.860871 2.144466 3.388856 38 H 3.637801 4.833257 4.879132 6.106540 6.172407 39 O 3.952421 4.924726 5.839717 5.220842 6.846631 40 O 4.393730 5.071342 6.319700 4.746424 7.133760 41 C 4.492180 5.745536 6.802512 5.984327 7.888555 42 C 4.341730 5.478166 6.725768 5.433247 7.737232 43 H 5.566891 6.752062 7.782191 6.927235 8.821195 44 H 4.392471 5.884993 6.876285 6.328271 8.076142 45 H 5.348179 6.490955 7.770517 6.355262 8.761418 46 H 3.648108 4.928041 6.210677 4.965458 7.288432 6 7 8 9 10 6 C 0.000000 7 C 1.387854 0.000000 8 O 4.427874 5.312146 0.000000 9 Si 5.211690 6.102100 3.282901 0.000000 10 H 3.856774 4.656447 2.810591 1.472980 0.000000 11 C 5.183387 5.467482 2.806137 5.680446 4.863944 12 C 5.214485 5.458631 2.811108 3.963227 3.288066 13 C 5.955878 6.770391 5.079173 1.858621 2.683300 14 C 7.185224 8.077858 6.043605 2.849352 3.962822 15 C 5.666965 6.279364 5.760337 2.832193 3.016745 16 C 8.012481 8.832925 7.362854 4.146999 5.091590 17 C 6.683859 7.222568 7.134484 4.137872 4.396352 18 C 7.792614 8.454186 7.836512 4.658743 5.266702 19 H 7.649667 8.634787 5.929067 2.971034 4.302872 20 H 4.865915 5.333252 5.406051 2.947427 2.597649 21 H 8.988087 9.856371 8.157269 4.993082 6.051919 22 H 6.788596 7.154420 7.788073 4.979972 4.989943 23 H 8.642640 9.251725 8.910154 5.741863 6.315773 24 H 5.847505 6.260448 2.778451 3.448728 3.196194 25 H 4.943035 5.032998 3.467860 3.882440 3.043391 26 C 6.419822 6.612036 3.558641 5.984245 5.386785 27 C 6.200443 6.241884 3.830915 5.463681 4.811425 28 H 2.144608 1.082611 6.361074 6.958459 5.539994 29 H 3.864682 3.385170 4.372574 5.869174 4.562000 30 H 2.157688 3.393522 2.571374 3.788213 2.727781 31 H 7.184264 7.250113 4.581002 7.070176 6.444640 32 H 6.955925 7.321177 3.418730 5.787034 5.449773 33 H 6.052398 5.855640 4.492201 6.091804 5.234124 34 H 4.961376 5.000678 3.617178 6.343357 5.334390 35 H 5.516882 5.959338 2.891305 6.073778 5.365962 36 H 3.389384 2.148861 6.118339 7.097593 5.638878 37 H 1.081981 2.145322 5.011636 5.520046 4.308150 38 H 7.183149 7.210636 4.596010 5.850117 5.402072 39 O 6.329245 7.059997 3.459477 1.655886 2.564421 40 O 5.788818 6.903503 3.226361 1.647698 2.683435 41 C 7.197459 8.061005 3.647400 2.525656 3.617816 42 C 6.647146 7.702030 3.099875 2.516788 3.512961 43 H 8.079526 8.953031 4.717379 3.076909 4.372365 44 H 7.617423 8.401322 3.688963 3.399256 4.236764 45 H 7.537419 8.657821 4.027536 3.407838 4.512332 46 H 6.263979 7.310009 2.304143 3.009708 3.592296 11 12 13 14 15 11 C 0.000000 12 C 2.703101 0.000000 13 C 7.410220 5.488801 0.000000 14 C 8.529794 6.651516 1.398566 0.000000 15 C 7.812833 5.804757 1.395718 2.398734 0.000000 16 C 9.803579 7.841180 2.424341 1.387474 2.773928 17 C 9.187346 7.136837 2.425256 2.775757 1.390085 18 C 10.096649 8.051631 2.800192 2.404367 2.403898 19 H 8.515454 6.778774 2.150221 1.083775 3.383124 20 H 7.185191 5.210281 2.152967 3.388567 1.087763 21 H 10.673449 8.746179 3.401253 2.143832 3.853763 22 H 9.648562 7.596805 3.403842 3.858509 2.148154 23 H 11.150921 9.080991 3.883322 3.386037 3.386441 24 H 3.350566 1.092867 5.023757 6.045164 5.551478 25 H 3.530839 1.090061 5.127656 6.380722 5.203694 26 C 1.532757 2.470904 7.707614 8.769577 8.165100 27 C 2.451622 1.536603 7.000399 8.132410 7.295178 28 H 6.506797 6.495033 7.431486 8.706904 6.799331 29 H 3.180749 3.066338 7.065883 8.425541 6.874922 30 H 4.238208 4.315464 4.974192 6.069380 5.206405 31 H 2.185120 3.441055 8.780376 9.847740 9.202180 32 H 2.161552 2.776484 7.567050 8.499687 8.197455 33 H 2.753291 2.168416 7.513203 8.732565 7.622376 34 H 1.092299 3.216439 7.969610 9.172564 8.205290 35 H 1.089028 3.609875 7.859707 8.893378 8.375726 36 H 5.376681 5.301142 7.860100 9.246415 7.297123 37 H 6.077578 6.126043 6.062971 7.179139 5.761567 38 H 3.425863 2.183023 7.307764 8.356593 7.640430 39 O 5.436510 3.400565 2.975691 3.687601 3.929811 40 O 5.970305 4.854864 2.851499 3.237473 4.065338 41 C 5.748086 4.185301 3.840020 4.158831 5.029022 42 C 5.632855 4.665138 3.951317 4.227702 5.206983 43 H 6.828607 5.146265 3.915347 3.887858 5.170892 44 H 5.348383 3.934043 4.836670 5.224205 5.939992 45 H 6.528088 5.713394 4.548870 4.508686 5.888912 46 H 4.755119 4.247844 4.681125 5.151238 5.812914 16 17 18 19 20 16 C 0.000000 17 C 2.405873 0.000000 18 C 1.389983 1.388386 0.000000 19 H 2.140599 3.859439 3.383874 0.000000 20 H 3.861559 2.143225 3.385231 4.287704 0.000000 21 H 1.079874 3.383906 2.143884 2.464027 4.941343 22 H 3.387893 1.082762 2.146445 4.942170 2.464786 23 H 2.147252 2.146073 1.083130 4.277263 4.278801 24 H 7.280727 6.876977 7.640956 6.055458 5.146123 25 H 7.453485 6.473217 7.492865 6.676036 4.499062 26 C 10.049770 9.527499 10.389240 8.708684 7.589684 27 C 9.322649 8.601678 9.530784 8.211744 6.663299 28 H 9.338802 7.588775 8.837221 9.332996 5.853983 29 H 9.430994 8.073762 9.275501 8.806776 5.932966 30 H 7.142341 6.426459 7.297478 6.267018 4.682275 31 H 11.121502 10.554566 11.441255 9.783803 8.590982 32 H 9.823060 9.564153 10.301206 8.311740 7.754024 33 H 9.856338 8.886428 9.924552 8.920165 6.867955 34 H 10.389191 9.546052 10.556286 9.258166 7.464999 35 H 10.203890 9.757528 10.592006 8.779862 7.820960 36 H 10.017552 8.249006 9.571550 9.827111 6.242790 37 H 7.911671 6.651522 7.677886 7.650379 5.076803 38 H 9.521017 8.898629 9.763298 8.400799 7.081703 39 O 4.969092 5.153694 5.583593 3.579199 4.018348 40 O 4.586777 5.208840 5.420054 2.859094 4.360927 41 C 5.486134 6.175653 6.366234 3.664213 5.268685 42 C 5.598137 6.374735 6.537332 3.634540 5.455873 43 H 5.105903 6.143597 6.115088 3.247820 5.600195 44 H 6.534082 7.122718 7.377322 4.736800 6.063602 45 H 5.802074 6.934710 6.896747 3.701121 6.276303 46 H 6.531228 7.069042 7.375106 4.649126 5.884559 21 22 23 24 25 21 H 0.000000 22 H 4.279145 0.000000 23 H 2.470413 2.473128 0.000000 24 H 8.114684 7.460470 8.684342 0.000000 25 H 8.416459 6.821748 8.479574 1.759683 0.000000 26 C 10.888235 10.016993 11.442033 2.930255 3.417326 27 C 10.209626 9.012229 10.546624 2.189206 2.214796 28 H 10.356635 7.389285 9.547109 7.297222 6.002107 29 H 10.456267 8.189537 10.208533 4.139344 2.809757 30 H 8.026424 6.867996 8.275421 4.646421 4.402238 31 H 11.961276 11.008212 12.487162 3.935364 4.288483 32 H 10.587327 10.155511 11.367661 2.820010 3.838191 33 H 10.796113 9.175605 10.907695 3.060295 2.431774 34 H 11.309260 9.899118 11.583638 4.076751 3.804674 35 H 11.022125 10.277718 11.657528 4.071601 4.493978 36 H 11.082653 8.085403 10.361721 6.294705 4.770111 37 H 8.838281 6.746343 8.469546 6.657906 5.866074 38 H 10.365556 9.328084 10.758905 2.430917 2.722396 39 O 5.699476 5.982934 6.634773 2.530471 3.503905 40 O 5.190062 6.146966 6.465081 4.249706 5.077593 41 C 6.013159 7.102600 7.396602 3.193766 4.581351 42 C 6.094385 7.326638 7.578372 3.877626 5.141775 43 H 5.478033 7.124370 7.080742 4.122876 5.445062 44 H 7.055519 8.003562 8.404597 2.883774 4.516895 45 H 6.117274 7.942437 7.884239 4.888553 6.219420 46 H 7.089348 7.954159 8.435540 3.589859 4.892832 26 27 28 29 30 26 C 0.000000 27 C 1.532386 0.000000 28 H 7.653000 7.254313 0.000000 29 H 3.799445 3.210132 4.276660 0.000000 30 H 5.437155 5.463241 4.290191 4.283125 0.000000 31 H 1.089463 2.187176 8.249298 4.271545 6.351930 32 H 1.093133 2.160130 8.388361 4.726771 5.669006 33 H 2.153436 1.093271 6.801058 2.562468 5.697416 34 H 2.171193 2.808011 5.976398 2.588502 4.473942 35 H 2.216423 3.427922 6.977271 4.105305 4.361164 36 H 6.222259 5.649328 2.473369 2.461889 4.946785 37 H 7.354533 7.189354 2.471090 4.946654 2.487483 38 H 2.187686 1.089950 8.205061 4.144562 6.395815 39 O 5.313264 4.715658 7.999137 6.000020 4.858997 40 O 6.382372 6.234461 7.770636 6.833560 3.944604 41 C 5.562879 5.296236 9.033741 6.954640 5.431392 42 C 5.810356 5.835356 8.655505 7.065080 4.661970 43 H 6.569202 6.232769 9.889170 7.935427 6.350060 44 H 4.935470 4.778688 9.421360 6.881180 5.847085 45 H 6.684873 6.813071 9.587697 8.127668 5.500013 46 H 5.032622 5.285789 8.304959 6.526244 4.196815 31 32 33 34 35 31 H 0.000000 32 H 1.761497 0.000000 33 H 2.465064 3.052989 0.000000 34 H 2.463042 3.061732 2.667389 0.000000 35 H 2.677157 2.472683 3.808982 1.770062 0.000000 36 H 6.631853 7.139412 4.931981 4.642542 6.104893 37 H 8.144811 7.814006 7.099805 5.916759 6.295125 38 H 2.597154 2.477844 1.758745 3.831185 4.308482 39 O 6.357352 4.953014 5.512496 6.223997 5.901254 40 O 7.456700 5.986452 6.988836 6.767755 6.074576 41 C 6.568650 4.943229 6.240844 6.685798 5.992584 42 C 6.836944 5.205267 6.740280 6.576849 5.650521 43 H 7.547582 5.912809 7.174085 7.763988 7.072897 44 H 5.866492 4.192675 5.803843 6.339822 5.578684 45 H 7.669722 5.982312 7.753653 7.504994 6.427841 46 H 6.030676 4.420108 6.190969 5.729431 4.657198 36 37 38 39 40 36 H 0.000000 37 H 4.283354 0.000000 38 H 6.526169 8.160556 0.000000 39 O 7.659850 6.822541 4.831560 0.000000 40 O 8.130044 5.931332 6.656008 2.486496 0.000000 41 C 8.756490 7.624171 5.348482 1.428399 2.379521 42 C 8.709039 6.924685 6.129353 2.390476 1.429611 43 H 9.673738 8.442970 6.169717 2.062074 2.878858 44 H 8.898998 8.147496 4.711013 2.062684 3.290635 45 H 9.751494 7.720130 7.054504 3.293704 2.058239 46 H 8.269223 6.608823 5.687300 2.880079 2.058481 41 42 43 44 45 41 C 0.000000 42 C 1.535135 0.000000 43 H 1.093963 2.182353 0.000000 44 H 1.090975 2.183448 1.775481 0.000000 45 H 2.181575 1.090592 2.385609 2.740421 0.000000 46 H 2.176883 1.089372 3.051761 2.390170 1.788021 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): 0.3106754 0.1451724 0.1137946 Leave Link 202 at Tue Mar 13 22:19:35 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 2253.2248661546 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033590373 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.2215071173 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3752 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.79D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 415.915 Ang**2 GePol: Cavity volume = 528.921 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090300349 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.2124770824 Hartrees. Leave Link 301 at Tue Mar 13 22:19:35 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50868 LenP2D= 107925. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.39D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 22:19:38 2018, MaxMem= 3087007744 cpu: 39.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 22:19:39 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000029 0.000139 0.000005 Rot= 1.000000 0.000008 -0.000034 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= -1555.76660221068 Leave Link 401 at Tue Mar 13 22:19:48 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3339. Iteration 1 A*A^-1 deviation from orthogonality is 8.41D-15 for 2293 1158. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 7.79D-13 for 1455 1432. E= -1556.37869458098 DIIS: error= 3.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37869458098 IErMin= 1 ErrMin= 3.26D-04 ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=4.29D-03 OVMax= 2.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.59D-05 CP: 1.00D+00 E= -1556.37885464621 Delta-E= -0.000160065233 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37885464621 IErMin= 2 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.105D+01 Coeff: -0.471D-01 0.105D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.94D-06 MaxDP=3.65D-04 DE=-1.60D-04 OVMax= 1.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 1.00D+00 1.07D+00 E= -1556.37886149344 Delta-E= -0.000006847225 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37886149344 IErMin= 2 ErrMin= 7.61D-05 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-06 BMatP= 5.61D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.620D-01 0.521D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.620D-01 0.520D+00 0.542D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.15D-04 DE=-6.85D-06 OVMax= 7.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.08D+00 7.88D-01 E= -1556.37886647481 Delta-E= -0.000004981370 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37886647481 IErMin= 4 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 4.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02-0.469D-01 0.123D+00 0.930D+00 Coeff: -0.602D-02-0.469D-01 0.123D+00 0.930D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=3.95D-05 DE=-4.98D-06 OVMax= 1.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.80D-07 CP: 1.00D+00 1.07D+00 9.12D-01 1.09D+00 E= -1556.37886676156 Delta-E= -0.000000286750 Rises=F Damp=F DIIS: error= 5.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37886676156 IErMin= 5 ErrMin= 5.60D-06 ErrMax= 5.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.552D-01 0.170D-01 0.391D+00 0.646D+00 Coeff: 0.152D-02-0.552D-01 0.170D-01 0.391D+00 0.646D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=1.69D-05 DE=-2.87D-07 OVMax= 5.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.07D+00 9.24D-01 1.15D+00 8.99D-01 E= -1556.37886679134 Delta-E= -0.000000029777 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37886679134 IErMin= 6 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.130D-01-0.968D-02 0.143D-01 0.214D+00 0.793D+00 Coeff: 0.126D-02-0.130D-01-0.968D-02 0.143D-01 0.214D+00 0.793D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=5.12D-06 DE=-2.98D-08 OVMax= 1.62D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.51D-08 CP: 1.00D+00 1.07D+00 9.30D-01 1.16D+00 9.70D-01 CP: 1.01D+00 E= -1556.37886679393 Delta-E= -0.000000002594 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37886679393 IErMin= 7 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03 0.287D-03-0.419D-02-0.224D-01 0.175D-01 0.214D+00 Coeff-Com: 0.795D+00 Coeff: 0.242D-03 0.287D-03-0.419D-02-0.224D-01 0.175D-01 0.214D+00 Coeff: 0.795D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=9.91D-07 DE=-2.59D-09 OVMax= 3.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.07D+00 9.30D-01 1.17D+00 9.80D-01 CP: 1.06D+00 9.87D-01 E= -1556.37886679404 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37886679404 IErMin= 8 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-04 0.183D-02-0.951D-03-0.129D-01-0.174D-01 0.400D-02 Coeff-Com: 0.389D+00 0.636D+00 Coeff: -0.396D-04 0.183D-02-0.951D-03-0.129D-01-0.174D-01 0.400D-02 Coeff: 0.389D+00 0.636D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.74D-09 MaxDP=4.20D-07 DE=-1.11D-10 OVMax= 1.95D-06 Error on total polarization charges = 0.01624 SCF Done: E(RM062X) = -1556.37886679 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0036 KE= 1.550730339171D+03 PE=-8.165198445248D+03 EE= 2.804876762201D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.67 (included in total energy above) Leave Link 502 at Tue Mar 13 22:37:54 2018, MaxMem= 3087007744 cpu: 12962.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 22:37:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.53413975D+02 Leave Link 801 at Tue Mar 13 22:37:55 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 22:37:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 22:37:55 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 22:37:56 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 22:37:56 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= 50868 LenP2D= 107925. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 264 Leave Link 701 at Tue Mar 13 22:38:21 2018, MaxMem= 3087007744 cpu: 306.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 22:38:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 22:43:36 2018, MaxMem= 3087007744 cpu: 3772.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39593588D+00 6.30882191D-01-1.02409327D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000089504 -0.000110578 -0.000065442 2 6 -0.000066142 0.000074898 0.000087676 3 6 -0.000021774 -0.000160638 -0.000177913 4 6 0.000323469 -0.000044555 -0.000160610 5 6 -0.000133633 0.000175734 -0.000063088 6 6 0.000365389 -0.000189614 -0.000164000 7 6 0.000138598 -0.000121064 -0.000035066 8 8 0.000089805 -0.000075683 -0.000063733 9 14 -0.000131438 -0.000010222 0.000224714 10 1 0.000070213 0.000079899 0.000023550 11 6 -0.000012228 -0.000027903 -0.000203319 12 6 -0.000281721 -0.000030498 -0.000208808 13 6 -0.000225166 -0.000082448 -0.000130124 14 6 -0.000057709 0.000527502 -0.000492567 15 6 0.000611757 0.001122566 -0.000100346 16 6 0.001896779 0.000829023 0.000067040 17 6 0.000182886 -0.000259973 0.000018343 18 6 0.000704170 0.000363206 -0.000311630 19 1 -0.000140445 -0.000444089 0.000196222 20 1 -0.001304881 -0.000869582 -0.000045887 21 1 -0.001647901 -0.001277665 0.000166595 22 1 -0.000028115 0.000019134 -0.000006732 23 1 0.000123863 -0.000007003 0.000124555 24 1 0.000186818 0.000254487 -0.000025033 25 1 0.000192881 -0.000238927 0.000166190 26 6 -0.000055795 0.000172320 -0.000170085 27 6 -0.000178929 0.000162156 -0.000189252 28 1 0.000017720 0.000008342 -0.000032379 29 1 -0.000250332 0.000142750 0.000345994 30 1 -0.000068692 -0.000085414 0.000010111 31 1 0.000193828 -0.000032759 0.000008861 32 1 -0.000067920 -0.000106113 0.000084115 33 1 -0.000009058 -0.000098938 0.000044997 34 1 0.000022166 0.000037800 -0.000010698 35 1 0.000004596 -0.000036546 0.000110236 36 1 -0.000089017 -0.000093891 0.000155934 37 1 -0.000244402 0.000134172 0.000224303 38 1 0.000003306 0.000019261 0.000019653 39 8 0.000018886 -0.000003120 0.000183991 40 8 -0.000100097 0.000132277 0.000157440 41 6 0.000127586 0.000024405 0.000208711 42 6 -0.000067883 0.000080323 0.000190579 43 1 0.000012696 0.000077983 -0.000008565 44 1 -0.000085596 0.000015034 -0.000066931 45 1 0.000027096 -0.000017822 -0.000029863 46 1 0.000043869 -0.000028225 -0.000057737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896779 RMS 0.000344077 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 22:43:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 500 Point Number: 71 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.343064 -0.227004 0.594287 2 6 2.112963 1.565788 0.662923 3 6 2.840198 2.426890 -0.157530 4 6 1.171812 2.083782 1.546887 5 6 2.627799 3.795230 -0.091741 6 6 0.960521 3.455079 1.612182 7 6 1.687260 4.308998 0.794374 8 8 1.401035 -0.949217 1.493050 9 14 -1.489613 -0.830611 -0.058570 10 1 -0.580223 0.327939 -0.037609 11 6 4.111111 -0.591422 0.859115 12 6 2.317503 -0.749823 -1.156978 13 6 -3.125331 -0.215367 -0.691319 14 6 -4.299686 -0.953823 -0.513670 15 6 -3.209688 1.013388 -1.347883 16 6 -5.517186 -0.482321 -0.983208 17 6 -4.425797 1.490389 -1.823155 18 6 -5.580141 0.740962 -1.640223 19 1 -4.259945 -1.901878 0.009952 20 1 -2.313631 1.615370 -1.481768 21 1 -6.417137 -1.059641 -0.831824 22 1 -4.473782 2.446329 -2.329366 23 1 -6.530154 1.111017 -2.005882 24 1 1.669701 -1.629473 -1.187409 25 1 1.874585 0.004634 -1.807248 26 6 4.440550 -1.613872 -0.234232 27 6 3.769582 -1.103645 -1.513949 28 1 1.520882 5.377573 0.844488 29 1 3.571540 2.032163 -0.856351 30 1 0.607989 1.401013 2.170887 31 1 5.515508 -1.738852 -0.359829 32 1 4.023410 -2.587765 0.034960 33 1 4.296191 -0.210803 -1.861452 34 1 4.699858 0.318291 0.721584 35 1 4.267084 -0.953310 1.874345 36 1 3.191872 4.461431 -0.732227 37 1 0.227270 3.855820 2.299520 38 1 3.811762 -1.838851 -2.317495 39 8 -0.808331 -2.068155 -0.922454 40 8 -1.743347 -1.656460 1.344464 41 6 -0.867645 -3.276272 -0.162678 42 6 -1.013322 -2.885266 1.314661 43 1 -1.724592 -3.866579 -0.500217 44 1 0.042989 -3.852277 -0.333533 45 1 -1.572688 -3.639231 1.869671 46 1 -0.038081 -2.726685 1.773452 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.24534 NET REACTION COORDINATE UP TO THIS POINT = 18.91602 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. Point Number 72 in FORWARD 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 22:43:37 2018, MaxMem= 3087007744 cpu: 7.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.343017 -0.229276 0.592511 2 6 0 2.112549 1.563522 0.663664 3 6 0 2.835893 2.425653 -0.158567 4 6 0 1.174545 2.080523 1.550177 5 6 0 2.623078 3.793890 -0.091818 6 6 0 0.963469 3.451714 1.617951 7 6 0 1.686483 4.306636 0.798361 8 8 0 1.403214 -0.952972 1.492330 9 14 0 -1.491044 -0.828622 -0.054343 10 1 0 -0.582512 0.331318 -0.030138 11 6 0 4.112221 -0.592917 0.852934 12 6 0 2.314145 -0.749872 -1.159443 13 6 0 -3.125157 -0.215317 -0.694090 14 6 0 -4.298485 -0.956817 -0.522900 15 6 0 -3.209082 1.015644 -1.347189 16 6 0 -5.513943 -0.484521 -0.992758 17 6 0 -4.423520 1.491805 -1.825297 18 6 0 -5.575968 0.741143 -1.646280 19 1 0 -4.260569 -1.909401 -0.004896 20 1 0 -2.315915 1.615519 -1.481167 21 1 0 -6.415979 -1.070634 -0.853229 22 1 0 -4.471804 2.448275 -2.330504 23 1 0 -6.524730 1.110870 -2.013489 24 1 0 1.668258 -1.630184 -1.190105 25 1 0 1.869282 0.003995 -1.807848 26 6 0 4.441654 -1.611839 -0.243834 27 6 0 3.766005 -1.099664 -1.520622 28 1 0 1.520390 5.375151 0.850502 29 1 0 3.564665 2.031928 -0.859052 30 1 0 0.613014 1.396933 2.174947 31 1 0 5.517246 -1.733315 -0.373314 32 1 0 4.027909 -2.588018 0.024051 33 1 0 4.289720 -0.204540 -1.866739 34 1 0 4.699483 0.318135 0.716673 35 1 0 4.270806 -0.957853 1.866956 36 1 0 3.183467 4.460652 -0.734868 37 1 0 0.233564 3.851801 2.310263 38 1 0 3.808368 -1.832002 -2.326896 39 8 0 -0.806718 -2.067041 -0.914359 40 8 0 -1.747491 -1.651783 1.349843 41 6 0 -0.863726 -3.273228 -0.151389 42 6 0 -1.015603 -2.879703 1.324737 43 1 0 -1.717181 -3.867437 -0.490166 44 1 0 0.049679 -3.845809 -0.317807 45 1 0 -1.576022 -3.633410 1.878945 46 1 0 -0.042268 -2.719151 1.786739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808951 0.000000 3 C 2.802802 1.393758 0.000000 4 C 2.760004 1.390340 2.408110 0.000000 5 C 4.090551 2.409551 1.386296 2.780291 0.000000 6 C 4.062557 2.407554 2.777551 1.388996 2.407218 7 C 4.587800 2.779271 2.403113 2.404763 1.390157 8 O 1.488838 2.742733 4.024070 3.042651 5.150756 9 Si 3.934166 4.384492 5.415122 4.259457 6.188297 10 H 3.043136 3.043524 4.011012 2.940129 4.719005 11 C 1.824866 2.946988 3.429857 4.032786 4.728021 12 C 1.827894 2.952313 3.370153 4.080669 4.677717 13 C 5.617514 5.695729 6.541836 5.366102 7.034108 14 C 6.773700 6.990093 7.903998 6.593720 8.406134 15 C 6.011495 5.715195 6.320021 5.361425 6.580934 16 C 8.019355 8.068555 8.881708 7.601436 9.237294 17 C 7.388772 6.994302 7.506606 6.563440 7.613086 18 C 8.286388 8.070033 8.706909 7.588195 8.885942 19 H 6.840108 7.288676 8.317216 6.919409 8.939781 20 H 5.423012 4.920802 5.380214 4.646351 5.573979 21 H 8.917290 9.054034 9.914822 8.562839 10.293099 22 H 7.883850 7.287080 7.623664 6.861209 7.560407 23 H 9.339388 9.053984 9.632790 8.539249 9.724906 24 H 2.365494 3.719356 4.344796 4.639207 5.615914 25 H 2.457757 2.932521 3.085271 4.008860 4.228035 26 C 2.648628 4.041188 4.345927 5.246524 5.705457 27 C 2.692174 3.820679 3.892065 5.124360 5.224427 28 H 5.670351 3.861874 3.383534 3.385812 2.145757 29 H 2.951695 2.155623 1.084808 3.394027 2.140034 30 H 2.853344 2.135494 3.383008 1.083029 3.863157 31 H 3.642894 4.851435 4.953059 6.091324 6.245434 32 H 2.953924 4.616600 5.156661 5.680319 6.535727 33 H 3.136586 3.777440 3.456788 5.157629 4.681398 34 H 2.422397 2.871590 2.946294 4.028142 4.128679 35 H 2.423098 3.530343 4.196408 4.349588 5.397302 36 H 4.946081 3.390593 2.143397 3.862927 1.082645 37 H 4.904656 3.387933 3.860199 2.144901 3.388676 38 H 3.638532 4.832063 4.875959 6.105453 6.168561 39 O 3.945741 4.918665 5.833021 5.215518 6.840364 40 O 4.396514 5.070398 6.317293 4.744317 7.129910 41 C 4.483551 5.737306 6.794444 5.975996 7.880705 42 C 4.340650 5.473993 6.721682 5.426915 7.731977 43 H 5.558203 6.744885 7.774537 6.921222 8.814333 44 H 4.378058 5.871932 6.864371 6.314753 8.064643 45 H 5.348075 6.487724 7.767154 6.350018 8.756776 46 H 3.649006 4.924005 6.207821 4.957163 7.283732 6 7 8 9 10 6 C 0.000000 7 C 1.387577 0.000000 8 O 4.428364 5.312749 0.000000 9 Si 5.209844 6.098742 3.283959 0.000000 10 H 3.852678 4.651655 2.812546 1.473594 0.000000 11 C 5.182560 5.467431 2.806632 5.681134 4.865649 12 C 5.214554 5.458500 2.811218 3.963195 3.291644 13 C 5.958986 6.769590 5.082391 1.858962 2.684155 14 C 7.190727 8.078954 6.047358 2.849159 3.963656 15 C 5.668922 6.276987 5.762950 2.832741 3.016918 16 C 8.016646 8.832294 7.364928 4.145207 5.090309 17 C 6.687066 7.220733 7.136834 4.137641 4.395756 18 C 7.795296 8.451757 7.837721 4.656719 5.264454 19 H 7.659358 8.640125 5.935898 2.973348 4.306921 20 H 4.871396 5.334561 5.410244 2.947891 2.599874 21 H 9.000812 9.863704 8.164268 4.995175 6.055765 22 H 6.792598 7.153167 7.790916 4.980350 4.989968 23 H 8.645232 9.248969 8.910808 5.739153 6.312792 24 H 5.848726 6.261003 2.779267 3.451615 3.202964 25 H 4.944024 5.033732 3.467590 3.880698 3.046093 26 C 6.419002 6.611012 3.560968 5.987173 5.391082 27 C 6.198379 6.239405 3.831734 5.464430 4.814442 28 H 2.144469 1.082603 6.361667 6.955161 5.535157 29 H 3.862326 3.383620 4.371555 5.864341 4.558316 30 H 2.157589 3.393184 2.571465 3.788124 2.725292 31 H 7.182378 7.247660 4.584193 7.073637 6.448839 32 H 6.957706 7.322437 3.423192 5.793140 5.457237 33 H 6.047744 5.850667 4.491705 6.090278 5.234394 34 H 4.958772 4.999298 3.617008 6.342882 5.334545 35 H 5.517678 5.961164 2.891964 6.075114 5.368019 36 H 3.388525 2.148365 6.118581 7.091585 5.632995 37 H 1.082648 2.145622 5.012278 5.520144 4.305491 38 H 7.181429 7.207808 4.598255 5.852780 5.406928 39 O 6.324778 7.055013 3.452116 1.655781 2.565977 40 O 5.785056 6.899208 3.230415 1.647755 2.682204 41 C 7.189858 8.053566 3.636539 2.525678 3.617532 42 C 6.639995 7.695570 3.096942 2.516911 3.511967 43 H 8.074653 8.947664 4.707575 3.078226 4.373631 44 H 7.605000 8.389715 3.671126 3.398038 4.234479 45 H 7.531010 8.651932 4.026172 3.407589 4.511178 46 H 6.254564 7.302544 2.301192 3.010422 3.591416 11 12 13 14 15 11 C 0.000000 12 C 2.703215 0.000000 13 C 7.410499 5.485281 0.000000 14 C 8.530259 6.646420 1.398509 0.000000 15 C 7.812137 5.801580 1.396012 2.399344 0.000000 16 C 9.802109 7.834357 2.422390 1.386061 2.772814 17 C 9.185742 7.131943 2.424798 2.776260 1.389308 18 C 10.093899 8.044503 2.797849 2.403542 2.401449 19 H 8.518956 6.775275 2.152689 1.084980 3.385744 20 H 7.186525 5.209226 2.150889 3.386115 1.084227 21 H 10.676244 8.741380 3.403881 2.146125 3.857556 22 H 9.647208 7.592670 3.403827 3.859031 2.147977 23 H 11.147376 9.072898 3.880295 3.384280 3.383274 24 H 3.350057 1.092272 5.022420 6.041574 5.550993 25 H 3.530842 1.089334 5.121813 6.373037 5.198598 26 C 1.532850 2.471360 7.707764 8.769092 8.164240 27 C 2.451618 1.536457 6.996666 8.127229 7.290846 28 H 6.506568 6.495062 7.431029 8.708579 6.797282 29 H 3.181277 3.064709 7.059110 8.418713 6.866932 30 H 4.236941 4.315179 4.980425 6.077938 5.211453 31 H 2.185930 3.441658 8.780565 9.847533 9.200761 32 H 2.162079 2.777845 7.570455 8.502283 8.200044 33 H 2.752992 2.168075 7.507037 8.725198 7.615169 34 H 1.092456 3.217187 7.968677 9.171995 8.203137 35 H 1.089297 3.609830 7.861971 8.896301 8.377001 36 H 5.377942 5.299580 7.852712 9.239779 7.287503 37 H 6.076455 6.127240 6.070304 7.189512 5.768236 38 H 3.426219 2.183266 7.304347 8.351133 7.636328 39 O 5.430684 3.396291 2.975324 3.684871 3.932129 40 O 5.975311 4.858688 2.852903 3.240018 4.065144 41 C 5.740451 4.181191 3.841798 4.159490 5.032401 42 C 5.634408 4.668463 3.952825 4.229488 5.208096 43 H 6.819702 5.139916 3.919433 3.890490 5.177329 44 H 5.334434 3.926956 4.837524 5.224450 5.942464 45 H 6.530957 5.716642 4.550130 4.510523 5.889697 46 H 4.759479 4.255671 4.682723 5.153217 5.813683 16 17 18 19 20 16 C 0.000000 17 C 2.405828 0.000000 18 C 1.390393 1.386967 0.000000 19 H 2.139415 3.861167 3.383755 0.000000 20 H 3.856954 2.139096 3.379311 4.287904 0.000000 21 H 1.084742 3.388348 2.148740 2.463532 4.941685 22 H 3.387759 1.082774 2.145143 4.943927 2.462258 23 H 2.146825 2.143737 1.082446 4.275852 4.272255 24 H 7.275679 6.874594 7.636105 6.052576 5.147129 25 H 7.444127 6.466316 7.483397 6.669842 4.496621 26 C 10.047171 9.524964 10.385381 8.710587 7.590229 27 C 9.315281 8.595165 9.522438 8.208470 6.660595 28 H 9.338907 7.587512 8.835510 9.338945 5.855659 29 H 9.421863 8.064519 9.264827 8.803292 5.928039 30 H 7.149393 6.432544 7.303104 6.279759 4.689730 31 H 11.118917 10.551231 11.436904 9.786338 8.590718 32 H 9.823723 9.565129 10.300863 8.316263 7.757545 33 H 9.846524 8.876928 9.913360 8.915181 6.862630 34 H 10.386553 9.542972 10.552127 9.260946 7.465221 35 H 10.205063 9.758323 10.591902 8.785991 7.824134 36 H 10.008305 8.238285 9.559975 9.824668 6.236581 37 H 7.921329 6.660395 7.686422 7.664766 5.086819 38 H 9.513206 8.891753 9.754490 8.396750 7.078665 39 O 4.966737 5.155235 5.582772 3.575060 4.019974 40 O 4.586549 5.208146 5.418494 2.866574 4.360388 41 C 5.487195 6.178968 6.368289 3.663336 5.270390 42 C 5.598459 6.375476 6.537155 3.638574 5.456274 43 H 5.110001 6.150473 6.120935 3.246261 5.603871 44 H 6.535113 7.125459 7.379219 4.735592 6.064285 45 H 5.802534 6.935235 6.896629 3.705113 6.276069 46 H 6.531340 7.069252 7.374354 4.654000 5.885410 21 22 23 24 25 21 H 0.000000 22 H 4.283092 0.000000 23 H 2.473256 2.470557 0.000000 24 H 8.110578 7.458868 8.678502 0.000000 25 H 8.409023 6.815941 8.469173 1.758566 0.000000 26 C 10.888180 10.014412 11.437063 2.930442 3.416747 27 C 10.203874 9.005847 10.537011 2.188888 2.213170 28 H 10.365172 7.388626 9.545181 7.297989 6.003155 29 H 10.451755 8.180670 10.196909 4.137271 2.808389 30 H 8.041484 6.874575 8.280834 4.647639 4.402402 31 H 11.961242 11.004427 12.481536 3.936050 4.287630 32 H 10.589942 10.156442 11.366246 2.821272 3.838497 33 H 10.788387 9.166068 10.895144 3.059796 2.430118 34 H 11.311356 9.896227 11.578652 4.076773 3.805514 35 H 11.028123 10.278795 11.656804 4.070738 4.494069 36 H 11.079643 8.074583 10.349154 6.292963 4.768665 37 H 8.857452 6.756263 8.478329 6.660561 5.868562 38 H 10.358023 9.321053 10.748564 2.431685 2.720358 39 O 5.697400 5.985515 6.633465 2.528318 3.499784 40 O 5.194808 6.146325 6.462683 4.256659 5.078746 41 C 6.014276 7.106502 7.398291 3.192095 4.577486 42 C 6.097568 7.327582 7.577527 3.884435 5.143089 43 H 5.480202 7.131830 7.086366 4.117817 5.439392 44 H 7.056416 8.006888 8.406359 2.879184 4.511338 45 H 6.120276 7.943041 7.883461 4.894623 6.220392 46 H 7.093041 7.954544 8.434045 3.601854 4.898021 26 27 28 29 30 26 C 0.000000 27 C 1.532649 0.000000 28 H 7.651757 7.251775 0.000000 29 H 3.797978 3.207036 4.275369 0.000000 30 H 5.437067 5.461829 4.289954 4.280258 0.000000 31 H 1.090146 2.187390 8.246385 4.269141 6.351659 32 H 1.093560 2.160973 8.389441 4.726348 5.671657 33 H 2.153461 1.093308 6.795994 2.557914 5.693690 34 H 2.171140 2.808386 5.974776 2.589944 4.470973 35 H 2.216376 3.427918 6.978890 4.107134 4.361115 36 H 6.220876 5.645696 2.472960 2.461592 4.945768 37 H 7.354100 7.188242 2.471319 4.944970 2.487704 38 H 2.188302 1.090041 8.202057 4.140520 6.395536 39 O 5.310577 4.713085 7.994772 5.992795 4.853716 40 O 6.391160 6.240436 7.765706 6.831394 3.943025 41 C 5.560199 5.294675 9.026752 6.946662 5.422453 42 C 5.818036 5.841950 8.648628 7.062004 4.654552 43 H 6.563509 6.227980 9.884568 7.926947 6.343991 44 H 4.928036 4.774846 9.410316 6.869925 5.832453 45 H 6.693681 6.820130 9.581212 8.125228 5.493982 46 H 5.045288 5.297577 8.296756 6.525560 4.185958 31 32 33 34 35 31 H 0.000000 32 H 1.762538 0.000000 33 H 2.464607 3.053620 0.000000 34 H 2.462774 3.062101 2.667417 0.000000 35 H 2.678388 2.472395 3.808979 1.770610 0.000000 36 H 6.628912 7.139523 4.926352 4.643891 6.108355 37 H 8.143242 7.816335 7.096030 5.913608 6.295127 38 H 2.597399 2.479256 1.758429 3.831512 4.308872 39 O 6.355834 4.952338 5.509049 6.218327 5.894681 40 O 7.466748 5.999126 6.992054 6.770891 6.080201 41 C 6.567905 4.942508 6.238371 6.678377 5.983151 42 C 6.846582 5.216692 6.744513 6.577090 5.650984 43 H 7.543545 5.908248 7.169004 7.755583 7.062415 44 H 5.861740 4.186314 5.799653 6.326869 5.561600 45 H 7.680981 5.994791 7.758493 7.506500 6.429941 46 H 6.045320 4.437410 6.199781 5.731872 4.659529 36 37 38 39 40 36 H 0.000000 37 H 4.283158 0.000000 38 H 6.520931 8.160151 0.000000 39 O 7.652749 6.820048 4.832134 0.000000 40 O 8.125406 5.927598 6.664717 2.486785 0.000000 41 C 8.748321 7.617730 5.351488 1.428377 2.379878 42 C 8.703733 6.916995 6.140260 2.391151 1.429712 43 H 9.666090 8.440050 6.168327 2.061628 2.880221 44 H 8.887737 8.135955 4.713767 2.062355 3.290080 45 H 9.746722 7.712912 7.065820 3.293613 2.058202 46 H 8.265195 6.597543 5.704071 2.881938 2.058626 41 42 43 44 45 41 C 0.000000 42 C 1.535212 0.000000 43 H 1.093728 2.182134 0.000000 44 H 1.090804 2.183149 1.775379 0.000000 45 H 2.181594 1.090546 2.384824 2.741120 0.000000 46 H 2.176726 1.089313 3.050933 2.388918 1.787952 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): 0.3106831 0.1451898 0.1138973 Leave Link 202 at Tue Mar 13 22:43:38 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 2253.5051913689 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033591002 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.5018322687 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3748 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 415.820 Ang**2 GePol: Cavity volume = 528.833 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090303646 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.4928019041 Hartrees. Leave Link 301 at Tue Mar 13 22:43:38 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= 50868 LenP2D= 107935. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.36D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 22:43:41 2018, MaxMem= 3087007744 cpu: 39.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 22:43:42 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000006 0.000045 -0.000130 Rot= 1.000000 -0.000001 -0.000025 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= -1555.76705352832 Leave Link 401 at Tue Mar 13 22:43:51 2018, MaxMem= 3087007744 cpu: 113.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 6.89D-15 for 1634 74. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-07 for 1971 1940. Iteration 2 A*A^-1 deviation from unit magnitude is 9.33D-15 for 153. Iteration 2 A*A^-1 deviation from orthogonality is 1.03D-14 for 2008 153. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 1858. Iteration 2 A^-1*A deviation from orthogonality is 9.46D-16 for 2065 1510. E= -1556.37877174476 DIIS: error= 2.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37877174476 IErMin= 1 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-05 BMatP= 9.38D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=4.24D-03 OVMax= 2.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.21D-05 CP: 1.00D+00 E= -1556.37889404377 Delta-E= -0.000122299002 Rises=F Damp=F DIIS: error= 6.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37889404377 IErMin= 2 ErrMin= 6.41D-05 ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 9.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-01 0.107D+01 Coeff: -0.702D-01 0.107D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=3.68D-04 DE=-1.22D-04 OVMax= 8.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 1.08D+00 E= -1556.37889990368 Delta-E= -0.000005859909 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37889990368 IErMin= 3 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 3.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.467D+00 0.590D+00 Coeff: -0.572D-01 0.467D+00 0.590D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.41D-04 DE=-5.86D-06 OVMax= 5.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.09D+00 8.73D-01 E= -1556.37890186664 Delta-E= -0.000001962963 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37890186664 IErMin= 4 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02-0.486D-01 0.183D+00 0.870D+00 Coeff: -0.485D-02-0.486D-01 0.183D+00 0.870D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=3.30D-05 DE=-1.96D-06 OVMax= 1.68D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.08D+00 1.01D+00 1.03D+00 E= -1556.37890207563 Delta-E= -0.000000208995 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37890207563 IErMin= 5 ErrMin= 4.17D-06 ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.532D-01 0.393D-01 0.370D+00 0.642D+00 Coeff: 0.176D-02-0.532D-01 0.393D-01 0.370D+00 0.642D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.59D-05 DE=-2.09D-07 OVMax= 4.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.08D+00 1.02D+00 1.09D+00 8.72D-01 E= -1556.37890209603 Delta-E= -0.000000020399 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37890209603 IErMin= 6 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.129D-01-0.963D-02 0.197D-01 0.226D+00 0.775D+00 Coeff: 0.122D-02-0.129D-01-0.963D-02 0.197D-01 0.226D+00 0.775D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=4.38D-06 DE=-2.04D-08 OVMax= 1.56D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.08D+00 1.03D+00 1.10D+00 9.50D-01 CP: 9.92D-01 E= -1556.37890209793 Delta-E= -0.000000001896 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37890209793 IErMin= 7 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-11 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03 0.155D-02-0.546D-02-0.239D-01-0.199D-02 0.159D+00 Coeff-Com: 0.871D+00 Coeff: 0.120D-03 0.155D-02-0.546D-02-0.239D-01-0.199D-02 0.159D+00 Coeff: 0.871D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.08D-06 DE=-1.90D-09 OVMax= 4.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.08D+00 1.03D+00 1.11D+00 9.65D-01 CP: 1.05D+00 1.06D+00 E= -1556.37890209799 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37890209799 IErMin= 8 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 6.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-04 0.203D-02-0.169D-02-0.129D-01-0.235D-01-0.313D-02 Coeff-Com: 0.408D+00 0.632D+00 Coeff: -0.649D-04 0.203D-02-0.169D-02-0.129D-01-0.235D-01-0.313D-02 Coeff: 0.408D+00 0.632D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=2.97D-07 DE=-6.68D-11 OVMax= 2.06D-06 Error on total polarization charges = 0.01625 SCF Done: E(RM062X) = -1556.37890210 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0036 KE= 1.550739103306D+03 PE=-8.165766010325D+03 EE= 2.805155203016D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.67 (included in total energy above) Leave Link 502 at Tue Mar 13 23:01:59 2018, MaxMem= 3087007744 cpu: 12983.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 23:01:59 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 0.52891643D+02 Leave Link 801 at Tue Mar 13 23:02:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 23:02:00 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 Tue Mar 13 23:02:00 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 23:02:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 13 23:02:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50868 LenP2D= 107935. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 263 Leave Link 701 at Tue Mar 13 23:02:26 2018, MaxMem= 3087007744 cpu: 301.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 23:02:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 23:07:39 2018, MaxMem= 3087007744 cpu: 3754.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39549231D+00 6.31764540D-01-1.03139576D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000041735 -0.000156793 -0.000172086 2 6 0.000142251 -0.000170123 -0.000241147 3 6 -0.000085706 0.000142457 -0.000081098 4 6 -0.000066205 0.000109524 0.000317946 5 6 0.000032821 0.000006653 -0.000258225 6 6 -0.000056709 -0.000073514 0.000380380 7 6 -0.000006999 0.000110662 0.000084604 8 8 0.000074341 -0.000046570 -0.000023303 9 14 -0.000076409 0.000208872 0.000166615 10 1 -0.000063078 -0.000090395 -0.000042025 11 6 0.000076537 -0.000048790 -0.000098525 12 6 0.000130529 -0.000025223 -0.000013177 13 6 0.000225923 0.000126308 0.000091539 14 6 0.000472553 -0.000381998 0.000220075 15 6 -0.000431444 -0.000738094 0.000113910 16 6 -0.001518624 -0.000811302 -0.000618442 17 6 0.000287676 0.000350586 0.000008327 18 6 -0.000281125 -0.000390373 -0.000033696 19 1 0.000085054 0.000340503 -0.000104942 20 1 0.000704983 0.000434855 -0.000031835 21 1 0.000982531 0.000853541 0.000046459 22 1 0.000024651 0.000024544 0.000008760 23 1 -0.000342661 0.000076123 -0.000057764 24 1 -0.000015089 -0.000058633 0.000006364 25 1 -0.000071229 0.000129599 -0.000045110 26 6 0.000119092 0.000009804 -0.000311805 27 6 -0.000032587 0.000091959 -0.000156775 28 1 -0.000009059 0.000012220 -0.000039269 29 1 0.000210879 -0.000070682 -0.000151952 30 1 -0.000189966 -0.000125984 0.000170342 31 1 -0.000245700 -0.000000347 0.000133577 32 1 0.000041464 0.000150745 -0.000010997 33 1 -0.000002175 -0.000112114 0.000064658 34 1 -0.000024776 -0.000045718 0.000045780 35 1 -0.000036289 0.000077832 -0.000039087 36 1 -0.000005389 -0.000111666 0.000158315 37 1 -0.000000825 -0.000045299 -0.000128964 38 1 -0.000032044 0.000007404 0.000104179 39 8 0.000005770 0.000036402 0.000244070 40 8 -0.000093926 0.000117015 0.000103086 41 6 0.000134303 0.000098862 0.000231239 42 6 -0.000059394 0.000150137 0.000190686 43 1 -0.000074498 -0.000022486 -0.000066044 44 1 0.000002439 -0.000067913 -0.000075695 45 1 0.000002306 -0.000043511 -0.000030790 46 1 0.000024070 -0.000029080 -0.000058158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518624 RMS 0.000257555 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 23:07:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 2.343017 -0.229276 0.592511 2 6 2.112549 1.563522 0.663664 3 6 2.835893 2.425653 -0.158567 4 6 1.174545 2.080523 1.550177 5 6 2.623078 3.793890 -0.091818 6 6 0.963469 3.451714 1.617951 7 6 1.686483 4.306636 0.798361 8 8 1.403214 -0.952972 1.492330 9 14 -1.491044 -0.828622 -0.054343 10 1 -0.582512 0.331318 -0.030138 11 6 4.112221 -0.592917 0.852934 12 6 2.314145 -0.749872 -1.159443 13 6 -3.125157 -0.215317 -0.694090 14 6 -4.298485 -0.956817 -0.522900 15 6 -3.209082 1.015644 -1.347189 16 6 -5.513943 -0.484521 -0.992758 17 6 -4.423520 1.491805 -1.825297 18 6 -5.575968 0.741143 -1.646280 19 1 -4.260569 -1.909401 -0.004896 20 1 -2.315915 1.615519 -1.481167 21 1 -6.415979 -1.070634 -0.853229 22 1 -4.471804 2.448275 -2.330504 23 1 -6.524730 1.110870 -2.013489 24 1 1.668258 -1.630184 -1.190105 25 1 1.869282 0.003995 -1.807848 26 6 4.441654 -1.611839 -0.243834 27 6 3.766005 -1.099664 -1.520622 28 1 1.520390 5.375151 0.850502 29 1 3.564665 2.031928 -0.859052 30 1 0.613014 1.396933 2.174947 31 1 5.517246 -1.733315 -0.373314 32 1 4.027909 -2.588018 0.024051 33 1 4.289720 -0.204540 -1.866739 34 1 4.699483 0.318135 0.716673 35 1 4.270806 -0.957853 1.866956 36 1 3.183467 4.460652 -0.734868 37 1 0.233564 3.851801 2.310263 38 1 3.808368 -1.832002 -2.326896 39 8 -0.806718 -2.067041 -0.914359 40 8 -1.747491 -1.651783 1.349843 41 6 -0.863726 -3.273228 -0.151389 42 6 -1.015603 -2.879703 1.324737 43 1 -1.717181 -3.867437 -0.490166 44 1 0.049679 -3.845809 -0.317807 45 1 -1.576022 -3.633410 1.878945 46 1 -0.042268 -2.719151 1.786739 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25358 NET REACTION COORDINATE UP TO THIS POINT = 19.16960 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. Point Number 73 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 7 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 23:07:40 2018, MaxMem= 3087007744 cpu: 10.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.343632 -0.230556 0.589006 2 6 0 2.111996 1.561823 0.662985 3 6 0 2.831492 2.424948 -0.162060 4 6 0 1.178678 2.077540 1.557263 5 6 0 2.618838 3.793040 -0.092088 6 6 0 0.967172 3.448613 1.626575 7 6 0 1.685761 4.304572 0.802983 8 8 0 1.405887 -0.956331 1.489340 9 14 0 -1.491686 -0.825771 -0.048954 10 1 0 -0.584382 0.334660 -0.024955 11 6 0 4.113019 -0.593379 0.846877 12 6 0 2.313731 -0.746988 -1.163947 13 6 0 -3.124429 -0.214644 -0.693554 14 6 0 -4.297367 -0.958399 -0.528886 15 6 0 -3.208014 1.016549 -1.345611 16 6 0 -5.513221 -0.489774 -1.006552 17 6 0 -4.421336 1.492674 -1.826613 18 6 0 -5.574569 0.737774 -1.656647 19 1 0 -4.259221 -1.909692 -0.010153 20 1 0 -2.313971 1.619741 -1.473111 21 1 0 -6.413245 -1.073107 -0.866729 22 1 0 -4.468450 2.451469 -2.328001 23 1 0 -6.523244 1.106675 -2.026895 24 1 0 1.666347 -1.625391 -1.197670 25 1 0 1.870384 0.009974 -1.809171 26 6 0 4.439762 -1.611915 -0.250581 27 6 0 3.763851 -1.099395 -1.526450 28 1 0 1.519114 5.372972 0.856160 29 1 0 3.557721 2.032079 -0.866419 30 1 0 0.620909 1.392999 2.186145 31 1 0 5.514112 -1.735588 -0.379410 32 1 0 4.024373 -2.586612 0.017258 33 1 0 4.289424 -0.206764 -1.873507 34 1 0 4.700162 0.317470 0.710275 35 1 0 4.272674 -0.958124 1.860511 36 1 0 3.178111 4.460457 -0.733641 37 1 0 0.239826 3.847742 2.322034 38 1 0 3.802773 -1.832634 -2.331615 39 8 0 -0.805408 -2.064970 -0.906107 40 8 0 -1.750151 -1.647169 1.355940 41 6 0 -0.863741 -3.270237 -0.141914 42 6 0 -1.018272 -2.875168 1.333395 43 1 0 -1.716689 -3.864550 -0.481721 44 1 0 0.049617 -3.843217 -0.306364 45 1 0 -1.579580 -3.628518 1.887205 46 1 0 -0.045579 -2.714401 1.796319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808799 0.000000 3 C 2.802465 1.394044 0.000000 4 C 2.760788 1.391681 2.410094 0.000000 5 C 4.090105 2.409430 1.386288 2.781610 0.000000 6 C 4.062940 2.408132 2.778992 1.389021 2.408409 7 C 4.587589 2.779199 2.403538 2.405357 1.390485 8 O 1.488864 2.742728 4.023993 3.043126 5.150602 9 Si 3.933312 4.381094 5.410160 4.259108 6.183178 10 H 3.044616 3.041323 4.007031 2.940991 4.714395 11 C 1.824518 2.946660 3.430825 4.030981 4.728097 12 C 1.827687 2.951099 3.366456 4.083048 4.674807 13 C 5.616486 5.693521 6.536278 5.370012 7.029112 14 C 6.773648 6.989421 7.899508 6.599698 8.402432 15 C 6.009891 5.712642 6.313478 5.366139 6.575137 16 C 8.021417 8.070956 8.879358 7.612211 9.236294 17 C 7.387120 6.991946 7.499559 6.569083 7.606860 18 C 8.287252 8.071124 8.703000 7.598062 8.883379 19 H 6.839310 7.286765 8.312063 6.922830 8.935075 20 H 5.419335 4.914819 5.370568 4.646648 5.564446 21 H 8.916948 9.053321 9.909496 8.569692 10.288731 22 H 7.880778 7.282839 7.614536 6.864777 7.551740 23 H 9.340911 9.055936 9.629462 8.550344 9.723050 24 H 2.365690 3.717389 4.339965 4.641032 5.611502 25 H 2.456232 2.928851 3.077141 4.010755 4.221391 26 C 2.647039 4.040509 4.346335 5.245478 5.705648 27 C 2.692036 3.821562 3.892537 5.126921 5.225359 28 H 5.670162 3.861824 3.383779 3.386342 2.145868 29 H 2.951575 2.156464 1.085300 3.396490 2.140578 30 H 2.855619 2.138191 3.386099 1.084066 3.865523 31 H 3.640727 4.851175 4.955174 6.089879 6.247471 32 H 2.950048 4.613422 5.154692 5.676611 6.533563 33 H 3.138574 3.781916 3.461289 5.163813 4.686443 34 H 2.422452 2.872152 2.948620 4.026920 4.129805 35 H 2.422247 3.528843 4.196781 4.345115 5.396423 36 H 4.944832 3.389579 2.142463 3.863193 1.081583 37 H 4.905294 3.388641 3.861580 2.144746 3.389790 38 H 3.636726 4.832050 4.876204 6.107267 6.169716 39 O 3.939149 4.911916 5.825805 5.212022 6.834060 40 O 4.399322 5.068924 6.314896 4.742577 7.126060 41 C 4.478967 5.731639 6.788982 5.971382 7.875324 42 C 4.341714 5.471281 6.719248 5.422732 7.728232 43 H 5.553249 6.739043 7.768263 6.917300 8.808365 44 H 4.372129 5.865791 6.859267 6.308982 8.059729 45 H 5.350051 6.485837 7.765403 6.346334 8.753504 46 H 3.651769 4.921958 6.206907 4.951632 7.280934 6 7 8 9 10 6 C 0.000000 7 C 1.388287 0.000000 8 O 4.428864 5.312864 0.000000 9 Si 5.208046 6.094455 3.283188 0.000000 10 H 3.851178 4.647497 2.814412 1.473220 0.000000 11 C 5.180924 5.466574 2.805896 5.680602 4.866921 12 C 5.215678 5.457235 2.812105 3.966184 3.296411 13 C 5.961850 6.767634 5.083197 1.858719 2.683394 14 C 7.196050 8.079019 6.049822 2.849521 3.963862 15 C 5.672830 6.275076 5.763443 2.832180 3.015385 16 C 8.027437 8.836600 7.370292 4.147605 5.092806 17 C 6.692251 7.219292 7.137906 4.137404 4.394222 18 C 7.805291 8.454834 7.841811 4.658249 5.265633 19 H 7.661951 8.638350 5.937241 2.972481 4.306017 20 H 4.870187 5.327924 5.408290 2.947016 2.596164 21 H 9.007390 9.864140 8.167223 4.995165 6.055249 22 H 6.795510 7.149221 7.790573 4.979506 4.987072 23 H 8.656723 9.253243 8.915774 5.741357 6.314575 24 H 5.848993 6.258391 2.781277 3.454289 3.206687 25 H 4.944125 5.030010 3.468382 3.885917 3.052003 26 C 6.418063 6.610547 3.558301 5.986714 5.392780 27 C 6.200593 6.240799 3.830855 5.466126 4.818520 28 H 2.145073 1.082626 6.361904 6.950437 5.530430 29 H 3.864263 3.384577 4.371566 5.859357 4.554812 30 H 2.158371 3.394747 2.573146 3.792317 2.731624 31 H 7.181544 7.248300 4.580063 7.072353 6.450054 32 H 6.954158 7.319487 3.417793 5.790669 5.456760 33 H 6.053901 5.856177 4.492814 6.093718 5.240636 34 H 4.957709 4.999219 3.616872 6.342115 5.335473 35 H 5.513655 5.958729 2.890716 6.073831 5.368171 36 H 3.388613 2.147701 6.117518 7.086608 5.628569 37 H 1.082589 2.146378 5.013203 5.519189 4.304582 38 H 7.183278 7.209213 4.594852 5.852830 5.409712 39 O 6.321084 7.049679 3.443410 1.655687 2.565834 40 O 5.781356 6.894525 3.233516 1.647794 2.682076 41 C 7.184897 8.048014 3.628548 2.525543 3.617596 42 C 6.634617 7.690370 3.095609 2.516950 3.512316 43 H 8.070339 8.942129 4.700351 3.077676 4.373113 44 H 7.599273 8.384157 3.660345 3.398066 4.235068 45 H 7.525932 8.647075 4.026399 3.407613 4.511491 46 H 6.247977 7.297276 2.300391 3.010512 3.592230 11 12 13 14 15 11 C 0.000000 12 C 2.702673 0.000000 13 C 7.409252 5.484364 0.000000 14 C 8.529979 6.644894 1.398596 0.000000 15 C 7.810018 5.799373 1.395708 2.398781 0.000000 16 C 9.803592 7.832758 2.424869 1.387831 2.774518 17 C 9.183375 7.128558 2.425021 2.776189 1.389320 18 C 10.094006 8.041925 2.799613 2.404183 2.403132 19 H 8.518309 6.773982 2.151274 1.084204 3.383987 20 H 7.182370 5.206977 2.151632 3.387068 1.086006 21 H 10.675618 8.738124 3.403419 2.145749 3.856099 22 H 9.643265 7.588355 3.403817 3.859182 2.147740 23 H 11.148042 9.070440 3.882734 3.385719 3.385709 24 H 3.351331 1.091713 5.019550 6.038049 5.546271 25 H 3.528177 1.088973 5.122813 6.373228 5.197903 26 C 1.532511 2.470292 7.704906 8.765954 8.160660 27 C 2.451663 1.535724 6.994634 8.123931 7.288128 28 H 6.505826 6.493547 7.428699 8.708391 6.794995 29 H 3.183829 3.059288 7.051864 8.411855 6.858286 30 H 4.234875 4.320683 4.990465 6.090148 5.222611 31 H 2.184372 3.440242 8.777035 9.843347 9.196916 32 H 2.160811 2.775925 7.565505 8.497100 8.194364 33 H 2.753376 2.167644 7.507168 8.723872 7.614902 34 H 1.092265 3.215717 7.967316 9.171635 8.200892 35 H 1.089029 3.609623 7.860862 8.896899 8.374917 36 H 5.377113 5.296206 7.847305 9.235188 7.281319 37 H 6.074641 6.129004 6.075770 7.198115 5.775368 38 H 3.425612 2.181588 7.299813 8.344243 7.631591 39 O 5.424892 3.395967 2.974347 3.682468 3.932102 40 O 5.978827 4.865726 2.853278 3.242727 4.064373 41 C 5.736847 4.184217 3.840790 4.157419 5.032001 42 C 5.636790 4.676335 3.952570 4.230196 5.207446 43 H 6.815514 5.140906 3.917705 3.886880 5.176435 44 H 5.329413 3.930432 4.836427 5.221873 5.942181 45 H 6.534526 5.724562 4.549880 4.511474 5.888933 46 H 4.763834 4.266173 4.682689 5.154399 5.813149 16 17 18 19 20 16 C 0.000000 17 C 2.407242 0.000000 18 C 1.390418 1.388780 0.000000 19 H 2.140442 3.860299 3.383809 0.000000 20 H 3.860431 2.140584 3.382758 4.287324 0.000000 21 H 1.081606 3.387080 2.146308 2.464430 4.941981 22 H 3.389496 1.083004 2.147316 4.943271 2.462598 23 H 2.147067 2.146422 1.083123 4.276859 4.276435 24 H 7.271337 6.868609 7.630602 6.050073 5.142926 25 H 7.443894 6.464089 7.481997 6.670356 4.495899 26 C 10.044528 9.520578 10.381950 8.707398 7.586243 27 C 9.311605 8.591054 9.518311 8.205207 6.658563 28 H 9.343192 7.585706 8.838530 9.336855 5.848486 29 H 9.416016 8.054706 9.257344 8.796326 5.917336 30 H 7.166986 6.444874 7.319858 6.288653 4.696284 31 H 11.115189 10.546525 11.432747 9.781856 8.586809 32 H 9.818890 9.558789 10.295300 8.311252 7.751723 33 H 9.844976 8.875113 9.911486 8.913551 6.863036 34 H 10.388086 9.540369 10.552208 9.260120 7.460640 35 H 10.207993 9.756388 10.593143 8.786245 7.819355 36 H 10.005924 8.231277 9.556135 9.819173 6.227315 37 H 7.936692 6.669637 7.701234 7.669979 5.088123 38 H 9.505094 8.885307 9.746647 8.389928 7.076050 39 O 4.965363 5.155492 5.582435 3.571508 4.021734 40 O 4.591473 5.207926 5.421237 2.868896 4.358225 41 C 5.486003 6.178998 6.367925 3.660291 5.271351 42 C 5.600894 6.375307 6.538620 3.638821 5.455228 43 H 5.106683 6.150097 6.119238 3.241653 5.605091 44 H 6.533070 7.125469 7.378361 4.732055 6.065621 45 H 5.805090 6.935029 6.898067 3.706050 6.274972 46 H 6.534536 7.069114 7.376329 4.654641 5.883839 21 22 23 24 25 21 H 0.000000 22 H 4.282543 0.000000 23 H 2.471747 2.474129 0.000000 24 H 8.105205 7.452126 8.673016 0.000000 25 H 8.407126 6.812555 8.467771 1.757836 0.000000 26 C 10.883828 10.009146 11.433876 2.930698 3.414884 27 C 10.198491 9.001217 10.532878 2.187302 2.212657 28 H 10.365453 7.384104 9.549494 7.294998 5.999094 29 H 10.443292 8.168937 10.189649 4.130873 2.797284 30 H 8.054877 6.884726 8.298832 4.653367 4.408684 31 H 11.955677 10.999091 12.477604 3.935351 4.285786 32 H 10.583762 10.149411 11.360949 2.821397 3.836375 33 H 10.784771 9.163685 10.893229 3.057743 2.429582 34 H 11.310547 9.891842 11.579283 4.076641 3.801290 35 H 11.029049 10.275028 11.658781 4.073163 4.491634 36 H 11.073940 8.065229 10.345852 6.287949 4.761692 37 H 8.868277 6.763156 8.495043 6.661717 5.869756 38 H 10.348421 9.314864 10.740532 2.427571 2.720714 39 O 5.695013 5.986475 6.633939 2.527412 3.504395 40 O 5.197524 6.144868 6.466038 4.265425 5.086484 41 C 6.012465 7.107097 7.398682 3.197106 4.584209 42 C 6.098665 7.326842 7.579666 3.895563 5.152096 43 H 5.477045 7.132533 7.085451 4.119629 5.444369 44 H 7.053801 8.007685 8.406198 2.885653 4.518927 45 H 6.121977 7.942278 7.885559 4.905610 6.229291 46 H 7.094565 7.953491 8.436690 3.616712 4.908431 26 27 28 29 30 26 C 0.000000 27 C 1.532115 0.000000 28 H 7.651386 7.253083 0.000000 29 H 3.799466 3.206909 4.276069 0.000000 30 H 5.436063 5.465664 4.291366 4.283858 0.000000 31 H 1.089091 2.187203 8.247319 4.273167 6.349296 32 H 1.092850 2.159334 8.386600 4.725564 5.667887 33 H 2.151962 1.092459 6.801408 2.561647 5.700704 34 H 2.171077 2.808403 5.974818 2.594421 4.469370 35 H 2.216319 3.427881 6.976646 4.109576 4.355365 36 H 6.220837 5.646556 2.472331 2.461454 4.947094 37 H 7.352935 7.190532 2.472183 4.946846 2.487862 38 H 2.187505 1.089700 8.203522 4.140394 6.398369 39 O 5.305354 4.711188 7.989491 5.985339 4.853241 40 O 6.395089 6.245994 7.760171 6.830026 3.943828 41 C 5.557786 5.295669 9.021043 6.941815 5.419392 42 C 5.821934 5.848143 8.642794 7.061159 4.650950 43 H 6.559701 6.226866 9.878875 7.920709 6.342215 44 H 4.924956 4.776264 9.404735 6.865825 5.827258 45 H 6.698454 6.826548 9.575583 8.125063 5.490641 46 H 5.052084 5.306675 8.290825 6.527099 4.179342 31 32 33 34 35 31 H 0.000000 32 H 1.760940 0.000000 33 H 2.463633 3.051053 0.000000 34 H 2.462717 3.061153 2.668231 0.000000 35 H 2.676353 2.472086 3.808899 1.770008 0.000000 36 H 6.631241 7.137310 4.931254 4.643908 6.106448 37 H 8.141834 7.812535 7.102171 5.912291 6.290724 38 H 2.597923 2.476852 1.757881 3.831626 4.308074 39 O 6.349979 4.944846 5.508730 6.212891 5.887801 40 O 7.469188 6.001645 6.998611 6.773716 6.083074 41 C 6.564188 4.938253 6.240064 6.674945 5.978154 42 C 6.848677 5.219554 6.751017 6.578883 5.652169 43 H 7.538397 5.902703 7.168672 7.751524 7.057325 44 H 5.857315 4.181205 5.801352 6.322376 5.554576 45 H 7.683826 5.998879 7.765086 7.509403 6.432774 46 H 6.049961 4.443635 6.208713 5.735311 4.662181 36 37 38 39 40 36 H 0.000000 37 H 4.283233 0.000000 38 H 6.522785 8.161968 0.000000 39 O 7.647180 6.817153 4.829223 0.000000 40 O 8.121404 5.923462 6.668390 2.486755 0.000000 41 C 8.743589 7.612787 5.351435 1.428308 2.379840 42 C 8.700210 6.910697 6.145051 2.391046 1.429733 43 H 9.660656 8.436139 6.165651 2.061316 2.880086 44 H 8.883752 8.129915 4.714898 2.062262 3.290144 45 H 9.743509 7.706736 7.070599 3.293420 2.058417 46 H 8.262655 6.589352 5.712020 2.881355 2.058758 41 42 43 44 45 41 C 0.000000 42 C 1.535088 0.000000 43 H 1.093708 2.182043 0.000000 44 H 1.090675 2.183190 1.775118 0.000000 45 H 2.181309 1.090554 2.384601 2.740825 0.000000 46 H 2.176026 1.089163 3.050397 2.388423 1.788023 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): 0.3106669 0.1451631 0.1139775 Leave Link 202 at Tue Mar 13 23:07:41 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 2253.6146067799 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033597261 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.6112470538 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3746 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 = 211 GePol: Fraction of low-weight points (<1% of avg) = 5.63% GePol: Cavity surface area = 415.776 Ang**2 GePol: Cavity volume = 528.789 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090235635 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.6022234904 Hartrees. Leave Link 301 at Tue Mar 13 23:07:41 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50883 LenP2D= 107960. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.40D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 23:07:45 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 23:07:45 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000040 0.000085 0.000009 Rot= 1.000000 0.000003 -0.000029 0.000032 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76684765713 Leave Link 401 at Tue Mar 13 23:07:55 2018, MaxMem= 3087007744 cpu: 113.3 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 7.80D-15 for 2081 669. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 1982. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-11 for 1965 1934. E= -1556.37879808901 DIIS: error= 2.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37879808901 IErMin= 1 ErrMin= 2.98D-04 ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-05 BMatP= 9.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=5.14D-05 MaxDP=4.03D-03 OVMax= 2.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.14D-05 CP: 1.00D+00 E= -1556.37892602236 Delta-E= -0.000127933342 Rises=F Damp=F DIIS: error= 7.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37892602236 IErMin= 2 ErrMin= 7.98D-05 ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 9.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-01 0.108D+01 Coeff: -0.794D-01 0.108D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=3.98D-04 DE=-1.28D-04 OVMax= 6.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 1.09D+00 E= -1556.37893292567 Delta-E= -0.000006903310 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37893292567 IErMin= 3 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.424D+00 0.629D+00 Coeff: -0.532D-01 0.424D+00 0.629D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=7.98D-05 DE=-6.90D-06 OVMax= 3.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.09D+00 9.20D-01 E= -1556.37893435676 Delta-E= -0.000001431098 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37893435676 IErMin= 4 ErrMin= 2.06D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02-0.720D-01 0.237D+00 0.838D+00 Coeff: -0.241D-02-0.720D-01 0.237D+00 0.838D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=3.25D-05 DE=-1.43D-06 OVMax= 1.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.02D-07 CP: 1.00D+00 1.09D+00 1.06D+00 9.24D-01 E= -1556.37893461213 Delta-E= -0.000000255371 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37893461213 IErMin= 5 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.631D-01 0.659D-01 0.384D+00 0.611D+00 Coeff: 0.250D-02-0.631D-01 0.659D-01 0.384D+00 0.611D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=1.16D-05 DE=-2.55D-07 OVMax= 4.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.09D+00 1.08D+00 9.88D-01 8.26D-01 E= -1556.37893463648 Delta-E= -0.000000024346 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37893463648 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.165D-01-0.422D-02 0.465D-01 0.237D+00 0.736D+00 Coeff: 0.133D-02-0.165D-01-0.422D-02 0.465D-01 0.237D+00 0.736D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=4.70D-06 DE=-2.43D-08 OVMax= 1.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 1.00D+00 1.09D+00 1.09D+00 9.93D-01 8.94D-01 CP: 9.59D-01 E= -1556.37893463852 Delta-E= -0.000000002038 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37893463852 IErMin= 7 ErrMin= 4.85D-07 ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.136D-03-0.858D-02-0.201D-01 0.332D-01 0.290D+00 Coeff-Com: 0.705D+00 Coeff: 0.288D-03-0.136D-03-0.858D-02-0.201D-01 0.332D-01 0.290D+00 Coeff: 0.705D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=2.16D-06 DE=-2.04D-09 OVMax= 5.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.09D+00 1.09D+00 9.97D-01 9.03D-01 CP: 1.03D+00 8.98D-01 E= -1556.37893463882 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37893463882 IErMin= 8 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-04 0.283D-02-0.358D-02-0.181D-01-0.253D-01 0.165D-01 Coeff-Com: 0.373D+00 0.655D+00 Coeff: -0.810D-04 0.283D-02-0.358D-02-0.181D-01-0.253D-01 0.165D-01 Coeff: 0.373D+00 0.655D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.79D-06 DE=-3.00D-10 OVMax= 3.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.92D-09 CP: 1.00D+00 1.09D+00 1.09D+00 9.96D-01 9.14D-01 CP: 1.05D+00 1.02D+00 8.27D-01 E= -1556.37893463888 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 8.11D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37893463888 IErMin= 9 ErrMin= 8.11D-08 ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 5.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-04 0.855D-03-0.176D-03-0.330D-02-0.114D-01-0.258D-01 Coeff-Com: 0.487D-01 0.208D+00 0.783D+00 Coeff: -0.514D-04 0.855D-03-0.176D-03-0.330D-02-0.114D-01-0.258D-01 Coeff: 0.487D-01 0.208D+00 0.783D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=4.56D-07 DE=-6.46D-11 OVMax= 1.44D-06 Error on total polarization charges = 0.01625 SCF Done: E(RM062X) = -1556.37893464 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0036 KE= 1.550735598671D+03 PE=-8.165983388447D+03 EE= 2.805266631646D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.66 (included in total energy above) Leave Link 502 at Tue Mar 13 23:28:07 2018, MaxMem= 3087007744 cpu: 14477.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 23:28:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.51781100D+02 Leave Link 801 at Tue Mar 13 23:28:07 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 23:28:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 23:28:08 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 23:28:08 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 23:28:08 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= 50883 LenP2D= 107960. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 263 Leave Link 701 at Tue Mar 13 23:28:34 2018, MaxMem= 3087007744 cpu: 302.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 23:28:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 13 23:33:48 2018, MaxMem= 3087007744 cpu: 3767.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39437334D+00 6.34687381D-01-1.02766173D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000012919 -0.000005021 -0.000056337 2 6 -0.000293186 0.000169233 0.000389943 3 6 -0.000228105 -0.000128160 0.000130446 4 6 0.000298568 -0.000325157 -0.000157295 5 6 -0.000421840 -0.000223496 0.000520244 6 6 0.000199307 0.000037003 -0.000076538 7 6 -0.000051934 -0.000290938 0.000194409 8 8 0.000055472 -0.000072338 -0.000085205 9 14 -0.000070328 0.000036757 0.000183988 10 1 0.000020854 0.000017113 -0.000003340 11 6 -0.000076678 0.000051419 -0.000131279 12 6 -0.000032498 0.000108246 0.000177127 13 6 -0.000309182 -0.000237859 -0.000006211 14 6 -0.000348731 0.000246308 -0.000491041 15 6 0.000283739 0.000453998 0.000071440 16 6 0.001508389 0.000695382 0.000116900 17 6 -0.000591491 -0.000393291 -0.000145334 18 6 0.000528189 0.000225216 -0.000199112 19 1 -0.000031077 -0.000174296 0.000109730 20 1 -0.000301160 -0.000197420 0.000007406 21 1 -0.000652735 -0.000541156 0.000013717 22 1 -0.000074364 -0.000160632 0.000049413 23 1 0.000132641 0.000026434 0.000063579 24 1 -0.000288234 -0.000303751 0.000050757 25 1 -0.000156315 0.000267046 -0.000250740 26 6 -0.000153646 0.000041400 -0.000044448 27 6 0.000050142 -0.000081880 -0.000080484 28 1 0.000010243 -0.000007039 0.000001658 29 1 -0.000043457 0.000018154 0.000056693 30 1 0.000215476 0.000247167 -0.000356220 31 1 0.000427132 -0.000061967 -0.000089897 32 1 -0.000107713 -0.000302540 0.000152162 33 1 0.000170652 0.000362170 -0.000169859 34 1 0.000022371 0.000068372 -0.000023487 35 1 0.000020967 -0.000054801 0.000100131 36 1 0.000225549 0.000346926 -0.000403081 37 1 0.000044114 0.000026765 -0.000065803 38 1 0.000085803 -0.000115077 -0.000079744 39 8 0.000016631 0.000060069 0.000194073 40 8 -0.000082593 0.000130485 0.000130638 41 6 0.000026501 0.000104743 0.000148476 42 6 -0.000067327 0.000084364 0.000141773 43 1 -0.000099166 -0.000054311 -0.000052045 44 1 0.000095860 -0.000079766 -0.000052510 45 1 -0.000007274 -0.000009058 -0.000006128 46 1 0.000063353 -0.000004815 0.000021435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508389 RMS 0.000249024 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 23:33:48 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 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 2.343632 -0.230556 0.589006 2 6 2.111996 1.561823 0.662985 3 6 2.831492 2.424948 -0.162060 4 6 1.178678 2.077540 1.557263 5 6 2.618838 3.793040 -0.092088 6 6 0.967172 3.448613 1.626575 7 6 1.685761 4.304572 0.802983 8 8 1.405887 -0.956331 1.489340 9 14 -1.491686 -0.825771 -0.048954 10 1 -0.584382 0.334660 -0.024955 11 6 4.113019 -0.593379 0.846877 12 6 2.313731 -0.746988 -1.163947 13 6 -3.124429 -0.214644 -0.693554 14 6 -4.297367 -0.958399 -0.528886 15 6 -3.208014 1.016549 -1.345611 16 6 -5.513221 -0.489774 -1.006552 17 6 -4.421336 1.492674 -1.826613 18 6 -5.574569 0.737774 -1.656647 19 1 -4.259221 -1.909692 -0.010153 20 1 -2.313971 1.619741 -1.473111 21 1 -6.413245 -1.073107 -0.866729 22 1 -4.468450 2.451469 -2.328001 23 1 -6.523244 1.106675 -2.026895 24 1 1.666347 -1.625391 -1.197670 25 1 1.870384 0.009974 -1.809171 26 6 4.439762 -1.611915 -0.250581 27 6 3.763851 -1.099395 -1.526450 28 1 1.519114 5.372972 0.856160 29 1 3.557721 2.032079 -0.866419 30 1 0.620909 1.392999 2.186145 31 1 5.514112 -1.735588 -0.379410 32 1 4.024373 -2.586612 0.017258 33 1 4.289424 -0.206764 -1.873507 34 1 4.700162 0.317470 0.710275 35 1 4.272674 -0.958124 1.860511 36 1 3.178111 4.460457 -0.733641 37 1 0.239826 3.847742 2.322034 38 1 3.802773 -1.832634 -2.331615 39 8 -0.805408 -2.064970 -0.906107 40 8 -1.750151 -1.647169 1.355940 41 6 -0.863741 -3.270237 -0.141914 42 6 -1.018272 -2.875168 1.333395 43 1 -1.716689 -3.864550 -0.481721 44 1 0.049617 -3.843217 -0.306364 45 1 -1.579580 -3.628518 1.887205 46 1 -0.045579 -2.714401 1.796319 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25513 NET REACTION COORDINATE UP TO THIS POINT = 19.42473 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. Point Number 74 in FORWARD 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 23:33:49 2018, MaxMem= 3087007744 cpu: 6.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.344049 -0.232286 0.586942 2 6 0 2.112398 1.560028 0.664868 3 6 0 2.827796 2.424461 -0.161959 4 6 0 1.181749 2.074257 1.560002 5 6 0 2.614504 3.792366 -0.090290 6 6 0 0.970292 3.445144 1.632954 7 6 0 1.685543 4.302345 0.809622 8 8 0 1.408299 -0.959548 1.488049 9 14 0 -1.492694 -0.823531 -0.044426 10 1 0 -0.586277 0.337717 -0.019399 11 6 0 4.114713 -0.594251 0.839547 12 6 0 2.309301 -0.747203 -1.166654 13 6 0 -3.123917 -0.214349 -0.694644 14 6 0 -4.295826 -0.959990 -0.535615 15 6 0 -3.206998 1.017841 -1.344994 16 6 0 -5.508953 -0.490556 -1.014670 17 6 0 -4.419776 1.490573 -1.832834 18 6 0 -5.570807 0.735971 -1.665662 19 1 0 -4.258681 -1.912900 -0.018978 20 1 0 -2.314049 1.622330 -1.468100 21 1 0 -6.409911 -1.079137 -0.883457 22 1 0 -4.467514 2.447865 -2.335723 23 1 0 -6.518640 1.102919 -2.040505 24 1 0 1.663478 -1.628594 -1.196837 25 1 0 1.859813 0.009127 -1.811015 26 6 0 4.440802 -1.610463 -0.260760 27 6 0 3.760569 -1.095497 -1.534299 28 1 0 1.518567 5.370579 0.865030 29 1 0 3.550278 2.032753 -0.871112 30 1 0 0.624890 1.389035 2.186124 31 1 0 5.516135 -1.731769 -0.393952 32 1 0 4.027971 -2.587394 0.006568 33 1 0 4.282859 -0.199446 -1.881519 34 1 0 4.699964 0.317999 0.702136 35 1 0 4.278264 -0.960551 1.852373 36 1 0 3.167664 4.461462 -0.739179 37 1 0 0.245175 3.843060 2.330820 38 1 0 3.799770 -1.827092 -2.341433 39 8 0 -0.804218 -2.064002 -0.897714 40 8 0 -1.753487 -1.642007 1.361738 41 6 0 -0.863458 -3.267828 -0.131310 42 6 0 -1.021847 -2.870260 1.343115 43 1 0 -1.715493 -3.863237 -0.471989 44 1 0 0.050809 -3.840681 -0.292356 45 1 0 -1.585171 -3.622349 1.896705 46 1 0 -0.050320 -2.709215 1.808682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808901 0.000000 3 C 2.802351 1.393801 0.000000 4 C 2.760059 1.389893 2.407751 0.000000 5 C 4.090185 2.409504 1.386288 2.779956 0.000000 6 C 4.062616 2.407335 2.777378 1.389017 2.406984 7 C 4.587603 2.779112 2.403156 2.404424 1.390284 8 O 1.488801 2.742561 4.023557 3.043102 5.150414 9 Si 3.933039 4.379628 5.406469 4.257230 6.178810 10 H 3.046205 3.040578 4.003838 2.938706 4.710056 11 C 1.824850 2.946302 3.431005 4.030169 4.728386 12 C 1.827962 2.952382 3.367151 4.082482 4.675403 13 C 5.616177 5.693478 6.532225 5.372142 7.024848 14 C 6.773302 6.989777 7.895576 6.603188 8.398563 15 C 6.009103 5.712223 6.308478 5.368065 6.569792 16 C 8.018822 8.069122 8.872757 7.613980 9.229759 17 C 7.387346 6.993757 7.496084 6.574884 7.603671 18 C 8.285933 8.071064 8.697623 7.602166 8.878213 19 H 6.840150 7.288314 8.309712 6.927400 8.932851 20 H 5.418549 4.913946 5.365444 4.646960 5.558602 21 H 8.916897 9.054958 9.906109 8.575995 10.285948 22 H 7.881788 7.286086 7.612316 6.872440 7.550142 23 H 9.339888 9.056645 9.624514 8.555884 9.718580 24 H 2.365316 3.719514 4.342104 4.641479 5.613885 25 H 2.458243 2.932420 3.080619 4.011020 4.224139 26 C 2.648460 4.041072 4.346512 5.245356 5.705698 27 C 2.692828 3.821599 3.891464 5.125656 5.223967 28 H 5.670173 3.861736 3.383548 3.385584 2.145804 29 H 2.951494 2.156433 1.085502 3.394403 2.140466 30 H 2.853345 2.134511 3.382070 1.082427 3.862205 31 H 3.643176 4.852056 4.955324 6.090211 6.247218 32 H 2.952788 4.615613 5.156308 5.678479 6.535182 33 H 3.139007 3.780309 3.458177 5.160492 4.682571 34 H 2.422069 2.870457 2.947687 4.024700 4.128960 35 H 2.423401 3.529088 4.197583 4.345566 5.397431 36 H 4.946535 3.391645 2.144310 3.863786 1.083850 37 H 4.904572 3.387352 3.859573 2.144760 3.387930 38 H 3.638394 4.832975 4.875505 6.107025 6.168533 39 O 3.933315 4.907332 5.820581 5.206690 6.829103 40 O 4.401980 5.067912 6.312367 4.739783 7.121808 41 C 4.474204 5.726938 6.784428 5.965005 7.870467 42 C 4.342805 5.469091 6.717073 5.417667 7.724525 43 H 5.548425 6.734760 7.763552 6.912079 8.803569 44 H 4.364931 5.859529 6.854244 6.300535 8.054612 45 H 5.352268 6.484325 7.763781 6.341966 8.750053 46 H 3.655247 4.920579 6.206578 4.945850 7.278595 6 7 8 9 10 6 C 0.000000 7 C 1.387175 0.000000 8 O 4.428787 5.312687 0.000000 9 Si 5.205909 6.091403 3.283709 0.000000 10 H 3.848282 4.643997 2.816670 1.473335 0.000000 11 C 5.180115 5.466115 2.806897 5.681284 4.868846 12 C 5.215988 5.458267 2.811466 3.964895 3.298124 13 C 5.964239 6.767145 5.085318 1.858703 2.683347 14 C 7.199992 8.079518 6.052459 2.849111 3.963745 15 C 5.675362 6.274337 5.765169 2.832131 3.014623 16 C 8.029960 8.835197 7.371020 4.145187 5.090122 17 C 6.699617 7.222434 7.141276 4.137788 4.394694 18 C 7.810663 8.455807 7.844017 4.657409 5.264440 19 H 7.666790 8.640003 5.940933 2.972887 4.307184 20 H 4.870942 5.326090 5.409324 2.946813 2.595026 21 H 9.014923 9.867281 8.170848 4.994830 6.055476 22 H 6.805490 7.154887 7.794670 4.980124 4.988194 23 H 8.663972 9.255710 8.918567 5.740703 6.313742 24 H 5.850730 6.261182 2.778732 3.455084 3.211564 25 H 4.945542 5.032874 3.467854 3.879879 3.049789 26 C 6.417925 6.610482 3.560631 5.989361 5.396775 27 C 6.199562 6.239904 3.832263 5.467218 4.821214 28 H 2.144205 1.082624 6.361668 6.947072 5.526507 29 H 3.862839 3.384250 4.371222 5.854344 4.550786 30 H 2.157054 3.392214 2.572330 3.788795 2.727000 31 H 7.181467 7.247934 4.583946 7.076069 6.454649 32 H 6.956008 7.321227 3.421600 5.795822 5.463354 33 H 6.050427 5.852727 4.493866 6.092734 5.240660 34 H 4.955393 4.997329 3.617298 6.341093 5.335293 35 H 5.513708 5.958826 2.892997 6.076231 5.371480 36 H 3.389449 2.149601 6.119089 7.080450 5.622760 37 H 1.082196 2.144679 5.012800 5.517160 4.301426 38 H 7.183187 7.208960 4.597466 5.856070 5.414393 39 O 6.316950 7.045870 3.436120 1.655557 2.566553 40 O 5.776819 6.889636 3.237067 1.647790 2.681274 41 C 7.179085 8.043027 3.620962 2.525485 3.617916 42 C 6.628495 7.685104 3.094744 2.517154 3.512447 43 H 8.065771 8.937914 4.693745 3.077704 4.373555 44 H 7.591805 8.378280 3.648774 3.398097 4.235492 45 H 7.519934 8.641765 4.027205 3.407334 4.511249 46 H 6.240887 7.292004 2.300372 3.011687 3.593456 11 12 13 14 15 11 C 0.000000 12 C 2.703285 0.000000 13 C 7.409172 5.479652 0.000000 14 C 8.530064 6.638614 1.398085 0.000000 15 C 7.808874 5.794544 1.395761 2.398428 0.000000 16 C 9.801215 7.823941 2.422210 1.386196 2.771889 17 C 9.182898 7.122634 2.425177 2.775500 1.390069 18 C 10.092317 8.033985 2.798795 2.403928 2.402055 19 H 8.519955 6.768634 2.151578 1.084588 3.384317 20 H 7.181047 5.203933 2.151165 3.386052 1.085321 21 H 10.675747 8.730123 3.403126 2.145821 3.856032 22 H 9.643206 7.582902 3.403789 3.857894 2.148351 23 H 11.146447 9.061960 3.882097 3.385438 3.384959 24 H 3.350414 1.093091 5.017115 6.033038 5.545008 25 H 3.531871 1.090539 5.112122 6.360638 5.187220 26 C 1.532871 2.471671 7.704698 8.765120 8.159191 27 C 2.451899 1.537092 6.991252 8.119190 7.283477 28 H 6.505369 6.494633 7.428100 8.708908 6.794226 29 H 3.185293 3.058681 7.044537 8.404191 6.849482 30 H 4.233858 4.317624 4.992317 6.094197 5.223979 31 H 2.186195 3.442415 8.777442 9.843286 9.195537 32 H 2.161943 2.777873 7.567863 8.498706 8.195683 33 H 2.754695 2.169332 7.501282 8.716864 7.607076 34 H 1.092521 3.215945 7.965395 9.170034 8.197596 35 H 1.089377 3.610659 7.863613 8.900422 8.376536 36 H 5.380475 5.296198 7.838953 9.226985 7.270616 37 H 6.073463 6.128904 6.080032 7.204612 5.780223 38 H 3.426035 2.183521 7.297280 8.339755 7.627669 39 O 5.419790 3.391207 2.973796 3.679849 3.933341 40 O 5.983832 4.868233 2.853944 3.244777 4.063728 41 C 5.733477 4.182331 3.840672 4.155807 5.033108 42 C 5.640748 4.680049 3.952850 4.230567 5.207508 43 H 6.811585 5.137236 3.917604 3.884715 5.177997 44 H 5.323140 3.928713 4.836425 5.220228 5.943617 45 H 6.540309 5.728660 4.549428 4.511317 5.888149 46 H 4.770723 4.274334 4.683802 5.155564 5.813883 16 17 18 19 20 16 C 0.000000 17 C 2.404282 0.000000 18 C 1.389959 1.386450 0.000000 19 H 2.139543 3.860007 3.383750 0.000000 20 H 3.857110 2.141139 3.380996 4.287120 0.000000 21 H 1.084145 3.386054 2.147221 2.463793 4.941236 22 H 3.385867 1.082397 2.144019 4.942387 2.464080 23 H 2.147317 2.144443 1.083303 4.276582 4.275047 24 H 7.264439 6.865834 7.625342 6.044845 5.144202 25 H 7.428496 6.452007 7.467499 6.658945 4.487888 26 C 10.040926 9.518282 10.378430 8.708096 7.585290 27 C 9.303763 8.584575 9.510316 8.201995 6.655220 28 H 9.341960 7.589258 8.839865 9.338476 5.846521 29 H 9.405178 8.046156 9.247008 8.790572 5.908906 30 H 7.169518 6.450658 7.324576 6.294007 4.695226 31 H 11.112086 10.544012 11.429229 9.783683 8.585776 32 H 9.817972 9.559165 10.294544 8.314096 7.753556 33 H 9.834417 8.865348 9.900320 8.908585 6.856309 34 H 10.383794 9.537854 10.548455 9.260359 7.457049 35 H 10.209331 9.759337 10.595233 8.791380 7.820192 36 H 9.994101 8.221405 9.544555 9.813347 6.216202 37 H 7.942450 6.680717 7.710481 7.677066 5.090487 38 H 9.497313 8.878429 9.738258 8.386883 7.073896 39 O 4.962252 5.155746 5.581216 3.567678 4.024174 40 O 4.590934 5.208402 5.421426 2.873283 4.356387 41 C 5.483994 6.179399 6.367400 3.657320 5.273032 42 C 5.599666 6.375691 6.538400 3.639908 5.454913 43 H 5.104882 6.150475 6.118907 3.236795 5.607313 44 H 6.531158 7.126112 7.377959 4.728930 6.067900 45 H 5.803473 6.934437 6.897152 3.706712 6.273741 46 H 6.533792 7.070432 7.376731 4.656690 5.884221 21 22 23 24 25 21 H 0.000000 22 H 4.280388 0.000000 23 H 2.472236 2.470456 0.000000 24 H 8.098131 7.450077 8.667180 0.000000 25 H 8.392438 6.801311 8.452663 1.760083 0.000000 26 C 10.881546 10.006678 11.429755 2.930887 3.418752 27 C 10.191297 8.994390 10.523851 2.189946 2.215771 28 H 10.369031 7.390551 9.552578 7.297995 6.001902 29 H 10.435008 8.161029 10.179155 4.131777 2.799313 30 H 8.062422 6.892083 8.305196 4.650718 4.405258 31 H 11.953917 10.996048 12.473268 3.936780 4.290394 32 H 10.583778 10.149553 11.359574 2.821047 3.840109 33 H 10.775218 9.153337 10.880892 3.061439 2.433028 34 H 11.309086 9.889771 11.575632 4.076220 3.804969 35 H 11.033400 10.278429 11.661284 4.071986 4.495508 36 H 11.065667 8.056021 10.334300 6.289738 4.762624 37 H 8.879740 6.777362 8.506824 6.662953 5.870340 38 H 10.340344 9.307162 10.730569 2.431716 2.723321 39 O 5.691569 5.987032 6.632495 2.523604 3.497004 40 O 5.200001 6.145260 6.466573 4.268740 5.084146 41 C 6.009928 7.107588 7.397942 3.194972 4.579962 42 C 6.098933 7.327273 7.579563 3.899238 5.152025 43 H 5.473398 7.132821 7.084715 4.115395 5.437923 44 H 7.050988 8.008520 8.405526 2.883074 4.516618 45 H 6.121711 7.941590 7.884726 4.909051 6.229183 46 H 7.095715 7.955072 8.437285 3.624636 4.913267 26 27 28 29 30 26 C 0.000000 27 C 1.532908 0.000000 28 H 7.651262 7.252137 0.000000 29 H 3.799814 3.204682 4.275877 0.000000 30 H 5.435569 5.463235 4.289130 4.280066 0.000000 31 H 1.090319 2.187977 8.246753 4.273628 6.349841 32 H 1.093749 2.161372 8.388289 4.726973 5.669516 33 H 2.154710 1.093735 6.797796 2.557403 5.696467 34 H 2.171013 2.807503 5.972972 2.595625 4.467165 35 H 2.216784 3.428668 6.976675 4.111837 4.356500 36 H 6.222382 5.644780 2.473763 2.462199 4.945999 37 H 7.352584 7.189332 2.470503 4.945027 2.487440 38 H 2.187934 1.090061 8.203156 4.137934 6.397039 39 O 5.302984 4.709620 7.985963 5.978775 4.845191 40 O 6.403336 6.252242 7.754317 6.827841 3.939989 41 C 5.558668 5.298022 9.016031 6.937186 5.410366 42 C 5.830955 5.856688 8.636764 7.060217 4.643706 43 H 6.558931 6.227049 9.874722 7.915197 6.334772 44 H 4.924115 4.779203 9.398998 6.861375 5.815700 45 H 6.709299 6.836206 9.569237 8.124890 5.484716 46 H 5.065572 5.320008 8.284622 6.529309 4.170615 31 32 33 34 35 31 H 0.000000 32 H 1.762709 0.000000 33 H 2.466139 3.054854 0.000000 34 H 2.463552 3.062139 2.667771 0.000000 35 H 2.678260 2.473107 3.810676 1.770753 0.000000 36 H 6.632541 7.140212 4.926729 4.646893 6.111285 37 H 8.141629 7.814245 7.098489 5.909637 6.290421 38 H 2.597630 2.478557 1.759013 3.830806 4.309044 39 O 6.349096 4.943856 5.506613 6.207211 5.883214 40 O 7.479165 6.012945 7.002655 6.776706 6.089921 41 C 6.567166 4.940453 6.242018 6.671166 5.974599 42 C 6.859939 5.231351 6.758063 6.581411 5.656634 43 H 7.539608 5.902895 7.168707 7.747218 7.053607 44 H 5.858978 4.180658 5.804677 6.316508 5.546746 45 H 7.697399 6.012580 7.773353 7.513738 6.439488 46 H 6.065676 4.460372 6.220367 5.740529 4.668659 36 37 38 39 40 36 H 0.000000 37 H 4.283487 0.000000 38 H 6.520175 8.161845 0.000000 39 O 7.640855 6.813079 4.830854 0.000000 40 O 8.116891 5.917747 6.677305 2.486829 0.000000 41 C 8.738500 7.606306 5.357804 1.428315 2.380050 42 C 8.697246 6.902867 6.157279 2.391386 1.429772 43 H 9.654907 8.431309 6.169184 2.061289 2.880601 44 H 8.879190 8.121496 4.723131 2.062551 3.290240 45 H 9.740910 7.698763 7.083951 3.293495 2.058221 46 H 8.262301 6.579685 5.729293 2.882576 2.058997 41 42 43 44 45 41 C 0.000000 42 C 1.535277 0.000000 43 H 1.093863 2.182144 0.000000 44 H 1.090862 2.183362 1.775555 0.000000 45 H 2.181605 1.090612 2.384476 2.741548 0.000000 46 H 2.176422 1.089290 3.050578 2.388473 1.788108 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): 0.3106597 0.1451531 0.1140759 Leave Link 202 at Tue Mar 13 23:33:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2253.8443069149 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033596221 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.8409472928 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3747 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 = 214 GePol: Fraction of low-weight points (<1% of avg) = 5.71% GePol: Cavity surface area = 415.728 Ang**2 GePol: Cavity volume = 528.746 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090246745 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.8319226183 Hartrees. Leave Link 301 at Tue Mar 13 23:33:50 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= 50891 LenP2D= 107972. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.36D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 23:33:53 2018, MaxMem= 3087007744 cpu: 39.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 23:33:54 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000110 0.000035 -0.000209 Rot= 1.000000 0.000012 -0.000031 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= -1555.76685759925 Leave Link 401 at Tue Mar 13 23:34:03 2018, MaxMem= 3087007744 cpu: 113.5 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3473. Iteration 1 A*A^-1 deviation from orthogonality is 9.22D-15 for 2144 664. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-08 for 2270 1802. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 73. Iteration 2 A*A^-1 deviation from orthogonality is 1.66D-14 for 1899 186. Iteration 2 A^-1*A deviation from unit magnitude is 2.22D-15 for 3126. Iteration 2 A^-1*A deviation from orthogonality is 1.12D-15 for 1876 42. E= -1556.37884285312 DIIS: error= 2.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37884285312 IErMin= 1 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-05 BMatP= 8.58D-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= 0.734 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=3.67D-03 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.87D-05 CP: 1.00D+00 E= -1556.37895184063 Delta-E= -0.000108987502 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37895184063 IErMin= 2 ErrMin= 5.37D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 8.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-01 0.106D+01 Coeff: -0.574D-01 0.106D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=3.42D-04 DE=-1.09D-04 OVMax= 7.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 1.09D+00 E= -1556.37895696370 Delta-E= -0.000005123077 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37895696370 IErMin= 2 ErrMin= 5.37D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-01 0.480D+00 0.578D+00 Coeff: -0.577D-01 0.480D+00 0.578D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=9.58D-05 DE=-5.12D-06 OVMax= 4.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.09D+00 7.96D-01 E= -1556.37895921908 Delta-E= -0.000002255379 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37895921908 IErMin= 4 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 2.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02-0.379D-01 0.161D+00 0.883D+00 Coeff: -0.588D-02-0.379D-01 0.161D+00 0.883D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=3.46D-05 DE=-2.26D-06 OVMax= 1.76D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.25D-07 CP: 1.00D+00 1.09D+00 9.19D-01 1.04D+00 E= -1556.37895940879 Delta-E= -0.000000189706 Rises=F Damp=F DIIS: error= 7.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37895940879 IErMin= 5 ErrMin= 7.30D-06 ErrMax= 7.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.583D-01 0.277D-01 0.411D+00 0.618D+00 Coeff: 0.202D-02-0.583D-01 0.277D-01 0.411D+00 0.618D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.67D-05 DE=-1.90D-07 OVMax= 4.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.09D+00 9.37D-01 1.11D+00 7.83D-01 E= -1556.37895943712 Delta-E= -0.000000028332 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37895943712 IErMin= 6 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.163D-01-0.101D-01 0.373D-01 0.208D+00 0.780D+00 Coeff: 0.143D-02-0.163D-01-0.101D-01 0.373D-01 0.208D+00 0.780D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=5.62D-06 DE=-2.83D-08 OVMax= 1.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.09D+00 9.43D-01 1.13D+00 8.75D-01 CP: 9.65D-01 E= -1556.37895943957 Delta-E= -0.000000002453 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37895943957 IErMin= 7 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03 0.213D-02-0.479D-02-0.303D-01-0.169D-01 0.156D+00 Coeff-Com: 0.894D+00 Coeff: 0.113D-03 0.213D-02-0.479D-02-0.303D-01-0.169D-01 0.156D+00 Coeff: 0.894D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=1.70D-06 DE=-2.45D-09 OVMax= 7.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.09D+00 9.44D-01 1.13D+00 8.83D-01 CP: 1.07D+00 1.06D+00 E= -1556.37895944002 Delta-E= -0.000000000445 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37895944002 IErMin= 8 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.287D-02-0.748D-03-0.170D-01-0.330D-01-0.301D-01 Coeff-Com: 0.397D+00 0.681D+00 Coeff: -0.119D-03 0.287D-02-0.748D-03-0.170D-01-0.330D-01-0.301D-01 Coeff: 0.397D+00 0.681D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=5.23D-07 DE=-4.45D-10 OVMax= 3.39D-06 Error on total polarization charges = 0.01627 SCF Done: E(RM062X) = -1556.37895944 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0036 KE= 1.550735633335D+03 PE=-8.166443140812D+03 EE= 2.805496625419D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.66 (included in total energy above) Leave Link 502 at Tue Mar 13 23:52:24 2018, MaxMem= 3087007744 cpu: 13134.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 13 23:52:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.51096969D+02 Leave Link 801 at Tue Mar 13 23:52:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 13 23:52:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 13 23:52:24 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 13 23:52:25 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 23:52:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50891 LenP2D= 107972. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 265 Leave Link 701 at Tue Mar 13 23:52:50 2018, MaxMem= 3087007744 cpu: 302.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 13 23:52:50 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 23:58:06 2018, MaxMem= 3087007744 cpu: 3784.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.38810893D+00 6.33604571D-01-1.03562506D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000074592 -0.000095139 -0.000231086 2 6 0.000363986 -0.000238395 -0.000506905 3 6 0.000211985 0.000110278 -0.000393397 4 6 -0.000124586 0.000360535 0.000275995 5 6 0.000373815 0.000435105 -0.000781798 6 6 -0.000026114 -0.000262256 0.000298982 7 6 0.000171559 0.000304713 -0.000197547 8 8 0.000039192 -0.000074286 0.000022684 9 14 -0.000008757 0.000129191 0.000203914 10 1 0.000014124 -0.000016152 -0.000021461 11 6 0.000100696 -0.000036413 -0.000092376 12 6 -0.000269788 -0.000001668 -0.000340031 13 6 0.000338910 0.000331639 0.000030830 14 6 0.000123362 -0.000284750 0.000167437 15 6 -0.000318977 -0.000048683 -0.000160302 16 6 -0.001364656 -0.001114859 -0.000362482 17 6 0.001073098 0.000458914 0.000197590 18 6 -0.000726835 -0.000254550 -0.000324178 19 1 -0.000025714 0.000055800 -0.000033467 20 1 0.000039114 0.000061832 -0.000083532 21 1 0.000682528 0.000533520 0.000118068 22 1 0.000097176 0.000274178 -0.000108724 23 1 0.000196867 -0.000094119 0.000166203 24 1 0.000295555 0.000380384 -0.000038729 25 1 0.000350892 -0.000438898 0.000342386 26 6 0.000134229 -0.000002635 -0.000296268 27 6 -0.000221781 0.000211246 -0.000126893 28 1 0.000001332 0.000000497 -0.000024084 29 1 -0.000083828 0.000067659 0.000182640 30 1 -0.000368758 -0.000373249 0.000477330 31 1 -0.000355888 0.000042903 0.000127182 32 1 0.000080250 0.000245325 -0.000089838 33 1 -0.000132571 -0.000356023 0.000209975 34 1 -0.000040884 -0.000066368 0.000063503 35 1 -0.000040429 0.000065633 -0.000102908 36 1 -0.000372718 -0.000594915 0.000727886 37 1 -0.000176493 0.000027469 0.000132583 38 1 -0.000026452 0.000076546 0.000072416 39 8 -0.000000957 0.000001792 0.000191677 40 8 -0.000072261 0.000129443 0.000126651 41 6 0.000035139 0.000021460 0.000199028 42 6 -0.000046205 0.000088285 0.000177771 43 1 0.000006377 -0.000027104 -0.000029324 44 1 -0.000006126 -0.000000189 -0.000054889 45 1 0.000025622 -0.000013556 -0.000050433 46 1 -0.000019618 -0.000020140 -0.000062079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364656 RMS 0.000299424 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 13 23:58:06 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 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 2.344049 -0.232286 0.586942 2 6 2.112398 1.560028 0.664868 3 6 2.827796 2.424461 -0.161959 4 6 1.181749 2.074257 1.560002 5 6 2.614504 3.792366 -0.090290 6 6 0.970292 3.445144 1.632954 7 6 1.685543 4.302345 0.809622 8 8 1.408299 -0.959548 1.488049 9 14 -1.492694 -0.823531 -0.044426 10 1 -0.586277 0.337717 -0.019399 11 6 4.114713 -0.594251 0.839547 12 6 2.309301 -0.747203 -1.166654 13 6 -3.123917 -0.214349 -0.694644 14 6 -4.295826 -0.959990 -0.535615 15 6 -3.206998 1.017841 -1.344994 16 6 -5.508953 -0.490556 -1.014670 17 6 -4.419776 1.490573 -1.832834 18 6 -5.570807 0.735971 -1.665662 19 1 -4.258681 -1.912900 -0.018978 20 1 -2.314049 1.622330 -1.468100 21 1 -6.409911 -1.079137 -0.883457 22 1 -4.467514 2.447865 -2.335723 23 1 -6.518640 1.102919 -2.040505 24 1 1.663478 -1.628594 -1.196837 25 1 1.859813 0.009127 -1.811015 26 6 4.440802 -1.610463 -0.260760 27 6 3.760569 -1.095497 -1.534299 28 1 1.518567 5.370579 0.865030 29 1 3.550278 2.032753 -0.871112 30 1 0.624890 1.389035 2.186124 31 1 5.516135 -1.731769 -0.393952 32 1 4.027971 -2.587394 0.006568 33 1 4.282859 -0.199446 -1.881519 34 1 4.699964 0.317999 0.702136 35 1 4.278264 -0.960551 1.852373 36 1 3.167664 4.461462 -0.739179 37 1 0.245175 3.843060 2.330820 38 1 3.799770 -1.827092 -2.341433 39 8 -0.804218 -2.064002 -0.897714 40 8 -1.753487 -1.642007 1.361738 41 6 -0.863458 -3.267828 -0.131310 42 6 -1.021847 -2.870260 1.343115 43 1 -1.715493 -3.863237 -0.471989 44 1 0.050809 -3.840681 -0.292356 45 1 -1.585171 -3.622349 1.896705 46 1 -0.050320 -2.709215 1.808682 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25630 NET REACTION COORDINATE UP TO THIS POINT = 19.68103 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. Point Number 75 in FORWARD 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 Tue Mar 13 23:58:08 2018, MaxMem= 3087007744 cpu: 26.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.344209 -0.233766 0.584118 2 6 0 2.111573 1.558359 0.662815 3 6 0 2.823944 2.424150 -0.165017 4 6 0 1.185172 2.071220 1.565901 5 6 0 2.610725 3.791927 -0.090158 6 6 0 0.973555 3.441935 1.640696 7 6 0 1.684684 4.300567 0.813276 8 8 0 1.410842 -0.961942 1.487261 9 14 0 -1.493300 -0.821276 -0.040139 10 1 0 -0.586855 0.339905 -0.014771 11 6 0 4.115466 -0.595028 0.833321 12 6 0 2.306704 -0.746930 -1.169689 13 6 0 -3.122987 -0.213465 -0.695616 14 6 0 -4.294458 -0.963139 -0.543848 15 6 0 -3.205757 1.019842 -1.344146 16 6 0 -5.507767 -0.496695 -1.028188 17 6 0 -4.416597 1.493521 -1.832388 18 6 0 -5.568232 0.733635 -1.673750 19 1 0 -4.257431 -1.917320 -0.029549 20 1 0 -2.313384 1.625751 -1.464169 21 1 0 -6.406443 -1.083462 -0.896553 22 1 0 -4.463323 2.453637 -2.331529 23 1 0 -6.514541 1.102128 -2.047225 24 1 0 1.660900 -1.627002 -1.201582 25 1 0 1.858929 0.009866 -1.812032 26 6 0 4.440438 -1.609322 -0.268978 27 6 0 3.756934 -1.093659 -1.539995 28 1 0 1.518216 5.368713 0.871887 29 1 0 3.545934 2.033732 -0.873447 30 1 0 0.633052 1.384443 2.198135 31 1 0 5.515231 -1.729037 -0.403917 32 1 0 4.029374 -2.586778 -0.002378 33 1 0 4.277815 -0.196972 -1.885885 34 1 0 4.699965 0.317673 0.696988 35 1 0 4.280357 -0.962807 1.845083 36 1 0 3.165502 4.461110 -0.731571 37 1 0 0.252282 3.838755 2.344778 38 1 0 3.795687 -1.823291 -2.348831 39 8 0 -0.804105 -2.063575 -0.889978 40 8 0 -1.756444 -1.636937 1.367228 41 6 0 -0.861757 -3.265744 -0.120932 42 6 0 -1.025027 -2.865419 1.352504 43 1 0 -1.711010 -3.864805 -0.462766 44 1 0 0.054920 -3.836207 -0.278215 45 1 0 -1.590338 -3.616548 1.905377 46 1 0 -0.054911 -2.704042 1.820799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808874 0.000000 3 C 2.802831 1.393690 0.000000 4 C 2.760476 1.391693 2.409608 0.000000 5 C 4.090463 2.409346 1.386320 2.781288 0.000000 6 C 4.062737 2.408152 2.778565 1.388969 2.408043 7 C 4.587772 2.779312 2.403312 2.405398 1.390128 8 O 1.488987 2.742746 4.023990 3.042562 5.150461 9 Si 3.932092 4.376290 5.402497 4.256773 6.174720 10 H 3.046130 3.037313 4.000025 2.938717 4.706024 11 C 1.824819 2.946479 3.432221 4.028918 4.728894 12 C 1.827726 2.951356 3.366400 4.084515 4.675366 13 C 5.615012 5.690809 6.527214 5.375359 7.020341 14 C 6.773197 6.989365 7.892331 6.609443 8.396311 15 C 6.007650 5.708931 6.302358 5.371595 6.564176 16 C 8.020112 8.070755 8.870953 7.623577 9.229414 17 C 7.384546 6.989080 7.488099 6.577380 7.596136 18 C 8.284959 8.069641 8.692682 7.608741 8.874471 19 H 6.840512 7.288616 8.307381 6.933675 8.931447 20 H 5.417237 4.910076 5.358859 4.649695 5.552213 21 H 8.915621 9.053588 9.901441 8.581861 10.282462 22 H 7.878174 7.279895 7.602559 6.873260 7.540352 23 H 9.337346 9.053304 9.617575 8.560339 9.712652 24 H 2.365743 3.718280 4.340388 4.643504 5.612684 25 H 2.456906 2.930277 3.077772 4.014170 4.223037 26 C 2.648415 4.040551 4.346580 5.244991 5.705552 27 C 2.692037 3.820050 3.890503 5.126111 5.223484 28 H 5.670348 3.861940 3.383866 3.386153 2.146010 29 H 2.951302 2.154871 1.084237 3.394852 2.139956 30 H 2.855120 2.138569 3.386072 1.084536 3.865676 31 H 3.642448 4.850750 4.954701 6.088641 6.246251 32 H 2.953037 4.615475 5.156444 5.678550 6.535148 33 H 3.137052 3.777520 3.456212 5.159841 4.681361 34 H 2.422068 2.870583 2.949534 4.022898 4.129766 35 H 2.422850 3.529541 4.199180 4.343205 5.398178 36 H 4.944433 3.388369 2.141694 3.861562 1.080275 37 H 4.905253 3.389125 3.861816 2.145020 3.390185 38 H 3.638072 4.831336 4.873816 6.107957 6.167367 39 O 3.928492 4.902117 5.816183 5.204335 6.825517 40 O 4.404260 5.066327 6.310321 4.737405 7.118195 41 C 4.468580 5.720745 6.779471 5.959742 7.865736 42 C 4.343705 5.466603 6.715429 5.413034 7.721414 43 H 5.543033 6.729768 7.759214 6.909397 8.800101 44 H 4.354543 5.849504 6.846340 6.290941 8.047107 45 H 5.354400 6.482882 7.762888 6.337934 8.747376 46 H 3.658883 4.919619 6.207223 4.940234 7.277018 6 7 8 9 10 6 C 0.000000 7 C 1.388372 0.000000 8 O 4.428194 5.312555 0.000000 9 Si 5.204378 6.087789 3.284323 0.000000 10 H 3.846822 4.640301 2.818102 1.473305 0.000000 11 C 5.178854 5.465890 2.806645 5.680878 4.868798 12 C 5.217484 5.458597 2.812149 3.965027 3.299657 13 C 5.966738 6.765126 5.087315 1.858753 2.683604 14 C 7.206170 8.080751 6.056059 2.849620 3.965371 15 C 5.678245 6.271686 5.766916 2.832430 3.014664 16 C 8.040105 8.839461 7.376387 4.146991 5.093357 17 C 6.701669 7.218357 7.142017 4.137161 4.393345 18 C 7.817635 8.456541 7.846938 4.657413 5.265106 19 H 7.672976 8.641829 5.944979 2.973524 4.309108 20 H 4.872647 5.322213 5.410818 2.947599 2.595199 21 H 9.021155 9.868011 8.173572 4.994113 6.055668 22 H 6.805509 7.148353 7.794559 4.979614 4.986204 23 H 8.668740 9.254176 8.919903 5.739402 6.312631 24 H 5.851932 6.260694 2.781134 3.456460 3.213977 25 H 4.948163 5.033162 3.468505 3.881731 3.053020 26 C 6.417269 6.610010 3.561170 5.990212 5.397943 27 C 6.199646 6.239373 3.832203 5.467058 4.821817 28 H 2.144806 1.082628 6.361400 6.943845 5.523259 29 H 3.862782 3.383464 4.370998 5.851440 4.548222 30 H 2.158693 3.395223 2.572124 3.794264 2.734262 31 H 7.179569 7.246431 4.583776 7.076431 6.455030 32 H 6.955797 7.321092 3.422839 5.798134 5.465822 33 H 6.049508 5.851294 4.492530 6.091166 5.239687 34 H 4.953557 4.996887 3.616667 6.340118 5.334564 35 H 5.511666 5.958628 2.891739 6.075295 5.370835 36 H 3.386886 2.145961 6.116498 7.077155 5.619459 37 H 1.083251 2.147218 5.012413 5.518222 4.302740 38 H 7.183548 7.208112 4.598370 5.857259 5.416081 39 O 6.314668 7.042546 3.430867 1.655453 2.567081 40 O 5.772575 6.884924 3.240636 1.647796 2.680627 41 C 7.173888 8.037796 3.613654 2.526025 3.617672 42 C 6.622697 7.680147 3.094324 2.517391 3.512199 43 H 8.063492 8.934893 4.687769 3.080435 4.375387 44 H 7.582708 8.369861 3.635496 3.397569 4.233343 45 H 7.514372 8.637080 4.028502 3.407051 4.510817 46 H 6.234038 7.287376 2.300998 3.012783 3.594148 11 12 13 14 15 11 C 0.000000 12 C 2.703099 0.000000 13 C 7.407998 5.476392 0.000000 14 C 8.529884 6.634287 1.399068 0.000000 15 C 7.807015 5.791299 1.395882 2.399575 0.000000 16 C 9.802117 7.819757 2.424459 1.387182 2.774701 17 C 9.179550 7.117694 2.424763 2.776766 1.388843 18 C 10.090825 8.028746 2.798744 2.403793 2.402465 19 H 8.520470 6.764437 2.152611 1.084590 3.385426 20 H 7.179167 5.202072 2.151475 3.387329 1.085293 21 H 10.674344 8.723921 3.402699 2.144612 3.855985 22 H 9.638789 7.578045 3.403843 3.859880 2.147595 23 H 11.143381 9.055576 3.880757 3.384411 3.383658 24 H 3.351223 1.092065 5.013946 6.028235 5.541701 25 H 3.529270 1.088966 5.110356 6.357609 5.185558 26 C 1.532795 2.471401 7.702976 8.763077 8.156764 27 C 2.451491 1.536397 6.987204 8.113831 7.279032 28 H 6.504875 6.495447 7.426879 8.711133 6.792599 29 H 3.185562 3.058681 7.039604 8.400096 6.843600 30 H 4.231812 4.322742 5.003492 6.108189 5.236138 31 H 2.185423 3.441742 8.775013 9.840538 9.192170 32 H 2.161683 2.777634 7.567659 8.497975 8.194826 33 H 2.752978 2.168102 7.495924 8.710450 7.601181 34 H 1.092360 3.216452 7.963670 9.169504 8.195103 35 H 1.089088 3.609814 7.862961 8.901373 8.375200 36 H 5.377346 5.296524 7.835690 9.225439 7.267085 37 H 6.071831 6.131936 6.087439 7.216315 5.788995 38 H 3.425927 2.183117 7.293333 8.333563 7.623189 39 O 5.415586 3.389532 2.972860 3.676048 3.934674 40 O 5.987483 4.872087 2.854652 3.247728 4.063316 41 C 5.728531 4.181323 3.841853 4.155032 5.035558 42 C 5.643483 4.685071 3.953365 4.231312 5.207952 43 H 6.805814 5.134482 3.921757 3.885929 5.183712 44 H 5.313077 3.925415 4.837104 5.219403 5.945539 45 H 6.544851 5.733905 4.549193 4.511269 5.887707 46 H 4.776516 4.283752 4.684913 5.157136 5.814810 16 17 18 19 20 16 C 0.000000 17 C 2.407976 0.000000 18 C 1.390726 1.388832 0.000000 19 H 2.139812 3.861269 3.383660 0.000000 20 H 3.859914 2.139293 3.381394 4.288450 0.000000 21 H 1.081315 3.387642 2.146737 2.462776 4.941170 22 H 3.390283 1.083119 2.147534 4.944367 2.461696 23 H 2.146687 2.144928 1.082022 4.275819 4.273623 24 H 7.259300 6.860870 7.619441 6.040247 5.142400 25 H 7.425579 6.448555 7.463623 6.655911 4.487793 26 C 10.038981 9.514145 10.374792 8.706614 7.583423 27 C 9.298010 8.578205 9.503452 8.196945 6.652045 28 H 9.347606 7.586318 8.842056 9.341143 5.843636 29 H 9.401942 8.038239 9.241144 8.787234 5.903136 30 H 7.187316 6.461886 7.339684 6.307222 4.706611 31 H 11.109225 10.538814 11.424551 9.781643 8.582887 32 H 9.817219 9.556788 10.292359 8.313847 7.753246 33 H 9.827669 8.857393 9.892202 8.902584 6.851574 34 H 10.384471 9.533733 10.546530 9.260562 7.454444 35 H 10.211773 9.756758 10.595036 8.793131 7.818516 36 H 9.994669 8.216240 9.542530 9.812092 6.212420 37 H 7.959346 6.689340 7.724553 7.688130 5.097853 38 H 9.489901 8.871841 9.730189 8.380968 7.071016 39 O 4.959703 5.156662 5.579927 3.561908 4.027251 40 O 4.594627 5.207084 5.421890 2.878288 4.355700 41 C 5.484174 6.181956 6.368453 3.654751 5.276195 42 C 5.601206 6.375472 6.538510 3.641071 5.455651 43 H 5.106783 6.156924 6.122932 3.234909 5.613543 44 H 6.531331 7.128528 7.379079 4.726557 6.070283 45 H 5.803925 6.933357 6.896222 3.707385 6.273622 46 H 6.536264 7.070333 7.377411 4.658744 5.885476 21 22 23 24 25 21 H 0.000000 22 H 4.283217 0.000000 23 H 2.472354 2.472833 0.000000 24 H 8.091384 7.445434 8.660317 0.000000 25 H 8.387481 6.797997 8.447683 1.758181 0.000000 26 C 10.877740 10.001936 11.424785 2.931876 3.415696 27 C 10.183730 8.987906 10.515796 2.189141 2.212283 28 H 10.371026 7.385009 9.552494 7.297921 6.003062 29 H 10.429154 8.151719 10.171470 4.130617 2.796956 30 H 8.076023 6.901744 8.318105 4.656538 4.412899 31 H 11.949300 10.990086 12.467212 3.937328 4.286621 32 H 10.581389 10.146755 11.356213 2.822930 3.837739 33 H 10.766523 9.145043 10.871460 3.059657 2.428836 34 H 11.307293 9.884337 11.572002 4.077039 3.802817 35 H 11.033532 10.274634 11.659496 4.072453 4.492649 36 H 11.063076 8.049148 10.330390 6.288867 4.763203 37 H 8.892304 6.784050 8.518727 6.665986 5.875438 38 H 10.331501 9.300734 10.721467 2.431466 2.720230 39 O 5.687430 5.989420 6.630986 2.522685 3.498727 40 O 5.201302 6.143354 6.465328 4.275175 5.088278 41 C 6.008951 7.111212 7.398844 3.196416 4.581656 42 C 6.098628 7.327096 7.578545 3.907843 5.157398 43 H 5.474589 7.140743 7.089065 4.113804 5.438571 44 H 7.050472 8.012038 8.406805 2.883117 4.516560 45 H 6.120638 7.940564 7.882686 4.917523 6.234376 46 H 7.095931 7.954720 8.436549 3.638517 4.921945 26 27 28 29 30 26 C 0.000000 27 C 1.532505 0.000000 28 H 7.650747 7.251985 0.000000 29 H 3.799653 3.204588 4.275504 0.000000 30 H 5.435574 5.465642 4.291486 4.282648 0.000000 31 H 1.089825 2.187690 8.245111 4.272823 6.348236 32 H 1.093376 2.160531 8.388092 4.726689 5.669908 33 H 2.153037 1.093163 6.796877 2.556701 5.697753 34 H 2.171118 2.808071 5.972196 2.596712 4.464440 35 H 2.216497 3.427805 6.976007 4.112059 4.351673 36 H 6.220097 5.644360 2.471512 2.461102 4.945944 37 H 7.352137 7.190463 2.472401 4.946031 2.487998 38 H 2.187984 1.089991 8.202733 4.137120 6.400525 39 O 5.300682 4.708114 7.983499 5.975872 4.846720 40 O 6.409312 6.256551 7.749057 6.827125 3.940664 41 C 5.556881 5.297546 9.011316 6.933863 5.407104 42 C 5.837662 5.862835 8.631339 7.060470 4.639575 43 H 6.554775 6.223992 9.872540 7.911817 6.334795 44 H 4.918523 4.776878 9.391193 6.855484 5.807042 45 H 6.717666 6.843162 9.563792 8.125811 5.480792 46 H 5.076785 5.330894 8.279163 6.532346 4.163099 31 32 33 34 35 31 H 0.000000 32 H 1.762023 0.000000 33 H 2.464681 3.052949 0.000000 34 H 2.462858 3.061804 2.667265 0.000000 35 H 2.677690 2.472526 3.808757 1.770261 0.000000 36 H 6.629216 7.137978 4.926196 4.643644 6.107448 37 H 8.139672 7.814284 7.098628 5.907209 6.287295 38 H 2.597769 2.478581 1.758318 3.831248 4.308625 39 O 6.346825 4.942074 5.504721 6.203515 5.877414 40 O 7.484831 6.021105 7.004892 6.779007 6.093091 41 C 6.565632 4.939454 6.240802 6.666530 5.967417 42 C 6.866685 5.240259 6.762242 6.583109 5.657709 43 H 7.535485 5.898925 7.165493 7.742013 7.045866 44 H 5.854141 4.175337 5.801851 6.307312 5.533456 45 H 7.706143 6.023380 7.778328 7.517061 6.442905 46 H 6.076716 4.474272 6.228758 5.744786 4.671941 36 37 38 39 40 36 H 0.000000 37 H 4.282301 0.000000 38 H 6.519690 8.163605 0.000000 39 O 7.639005 6.813010 4.831571 0.000000 40 O 8.112748 5.913864 6.683560 2.486755 0.000000 41 C 8.734757 7.602284 5.360595 1.428274 2.380777 42 C 8.693788 6.896527 6.166458 2.391754 1.429810 43 H 9.652641 8.430994 6.168365 2.061411 2.883460 44 H 8.872808 8.113204 4.725739 2.062620 3.290184 45 H 9.737559 7.692195 7.093893 3.293007 2.058168 46 H 8.259846 6.570930 5.743574 2.884406 2.059042 41 42 43 44 45 41 C 0.000000 42 C 1.535556 0.000000 43 H 1.094055 2.182785 0.000000 44 H 1.091083 2.183566 1.775778 0.000000 45 H 2.181702 1.090614 2.384176 2.742845 0.000000 46 H 2.176425 1.089251 3.050361 2.387408 1.788115 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): 0.3105940 0.1451485 0.1141594 Leave Link 202 at Tue Mar 13 23:58:09 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 2253.8810488809 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033598622 Hartrees. Nuclear repulsion after empirical dispersion term = 2253.8776890187 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3747 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.72D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 5.63% GePol: Cavity surface area = 415.680 Ang**2 GePol: Cavity volume = 528.730 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090166276 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2253.8686723912 Hartrees. Leave Link 301 at Tue Mar 13 23:58:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50889 LenP2D= 107977. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.38D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Tue Mar 13 23:58:13 2018, MaxMem= 3087007744 cpu: 39.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 13 23:58:13 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000054 0.000084 0.000098 Rot= 1.000000 -0.000026 -0.000026 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= -1555.76676545360 Leave Link 401 at Tue Mar 13 23:58:23 2018, MaxMem= 3087007744 cpu: 113.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1937. Iteration 1 A*A^-1 deviation from orthogonality is 8.24D-15 for 2938 266. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-07 for 1606 1591. Iteration 2 A*A^-1 deviation from unit magnitude is 1.05D-14 for 1992. Iteration 2 A*A^-1 deviation from orthogonality is 1.20D-14 for 2063 133. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 3148. Iteration 2 A^-1*A deviation from orthogonality is 8.69D-16 for 2566 845. E= -1556.37884265080 DIIS: error= 2.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37884265080 IErMin= 1 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 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= 0.733 Goal= None Shift= 0.000 RMSDP=5.19D-05 MaxDP=3.40D-03 OVMax= 2.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.19D-05 CP: 1.00D+00 E= -1556.37897715908 Delta-E= -0.000134508278 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37897715908 IErMin= 2 ErrMin= 8.12D-05 ErrMax= 8.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.106D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=3.43D-04 DE=-1.35D-04 OVMax= 1.15D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.83D-06 CP: 1.00D+00 1.08D+00 E= -1556.37898331343 Delta-E= -0.000006154348 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37898331343 IErMin= 2 ErrMin= 8.12D-05 ErrMax= 8.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 4.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-01 0.499D+00 0.560D+00 Coeff: -0.597D-01 0.499D+00 0.560D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.36D-04 DE=-6.15D-06 OVMax= 5.99D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.09D+00 8.00D-01 E= -1556.37898657319 Delta-E= -0.000003259761 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37898657319 IErMin= 4 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-02-0.455D-01 0.147D+00 0.904D+00 Coeff: -0.533D-02-0.455D-01 0.147D+00 0.904D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=4.31D-05 DE=-3.26D-06 OVMax= 2.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.31D-07 CP: 1.00D+00 1.09D+00 9.33D-01 1.05D+00 E= -1556.37898682032 Delta-E= -0.000000247137 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37898682032 IErMin= 5 ErrMin= 5.44D-06 ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.597D-01 0.228D-01 0.401D+00 0.634D+00 Coeff: 0.220D-02-0.597D-01 0.228D-01 0.401D+00 0.634D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.13D-05 DE=-2.47D-07 OVMax= 4.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.09D+00 9.44D-01 1.10D+00 8.26D-01 E= -1556.37898685091 Delta-E= -0.000000030589 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37898685091 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.157D-01-0.924D-02 0.349D-01 0.211D+00 0.778D+00 Coeff: 0.137D-02-0.157D-01-0.924D-02 0.349D-01 0.211D+00 0.778D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=7.64D-06 DE=-3.06D-08 OVMax= 1.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.80D-08 CP: 1.00D+00 1.09D+00 9.52D-01 1.11D+00 9.11D-01 CP: 9.61D-01 E= -1556.37898685324 Delta-E= -0.000000002322 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37898685324 IErMin= 7 ErrMin= 6.31D-07 ErrMax= 6.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03 0.144D-02-0.493D-02-0.285D-01-0.366D-02 0.215D+00 Coeff-Com: 0.820D+00 Coeff: 0.175D-03 0.144D-02-0.493D-02-0.285D-01-0.366D-02 0.215D+00 Coeff: 0.820D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=3.65D-06 DE=-2.32D-09 OVMax= 8.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.09D+00 9.51D-01 1.12D+00 9.18D-01 CP: 1.06D+00 8.99D-01 E= -1556.37898685351 Delta-E= -0.000000000277 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37898685351 IErMin= 8 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-04 0.271D-02-0.107D-02-0.174D-01-0.299D-01-0.447D-02 Coeff-Com: 0.396D+00 0.654D+00 Coeff: -0.912D-04 0.271D-02-0.107D-02-0.174D-01-0.299D-01-0.447D-02 Coeff: 0.396D+00 0.654D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.51D-06 DE=-2.77D-10 OVMax= 2.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.35D-09 CP: 1.00D+00 1.09D+00 9.52D-01 1.12D+00 9.25D-01 CP: 1.07D+00 1.04D+00 9.14D-01 E= -1556.37898685353 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37898685353 IErMin= 9 ErrMin= 9.96D-08 ErrMax= 9.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 4.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-04 0.720D-03 0.377D-03-0.180D-02-0.105D-01-0.338D-01 Coeff-Com: 0.330D-01 0.232D+00 0.780D+00 Coeff: -0.545D-04 0.720D-03 0.377D-03-0.180D-02-0.105D-01-0.338D-01 Coeff: 0.330D-01 0.232D+00 0.780D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=2.99D-07 DE=-2.00D-11 OVMax= 1.72D-06 Error on total polarization charges = 0.01627 SCF Done: E(RM062X) = -1556.37898685 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0036 KE= 1.550732337110D+03 PE=-8.166516257135D+03 EE= 2.805536260781D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.66 (included in total energy above) Leave Link 502 at Wed Mar 14 00:18:37 2018, MaxMem= 3087007744 cpu: 14502.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 00:18:38 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 0.48771291D+02 Leave Link 801 at Wed Mar 14 00:18:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 00:18:38 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 Wed Mar 14 00:18:38 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 00:18:39 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 00:18:39 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= 50889 LenP2D= 107977. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 265 Leave Link 701 at Wed Mar 14 00:19:04 2018, MaxMem= 3087007744 cpu: 304.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 00:19:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 14 00:24:18 2018, MaxMem= 3087007744 cpu: 3765.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39033625D+00 6.37803581D-01-1.03064005D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000062814 -0.000139201 -0.000096424 2 6 -0.000449652 0.000083987 0.000605384 3 6 -0.000456782 0.000099182 0.000461073 4 6 0.000086390 -0.000499575 0.000082718 5 6 -0.000615672 -0.000700620 0.001007105 6 6 -0.000100264 0.000135984 0.000232422 7 6 -0.000265932 -0.000280487 0.000507851 8 8 0.000136465 0.000004700 -0.000135707 9 14 -0.000068265 0.000056077 0.000168764 10 1 0.000006474 -0.000000530 -0.000026982 11 6 -0.000002470 -0.000025308 -0.000164705 12 6 0.000254180 -0.000089567 0.000087725 13 6 -0.000397541 -0.000395265 -0.000064898 14 6 0.000266654 0.000223641 -0.000249010 15 6 0.000281318 -0.000096118 0.000282586 16 6 0.001338485 0.001125975 -0.000135474 17 6 -0.001017553 -0.000480553 -0.000321955 18 6 0.001026208 0.000107353 0.000221608 19 1 0.000053181 0.000084534 0.000038472 20 1 0.000134291 0.000037097 0.000075523 21 1 -0.000867551 -0.000599230 -0.000058874 22 1 -0.000093661 -0.000215336 0.000133135 23 1 -0.000561017 0.000152643 -0.000274572 24 1 -0.000062912 -0.000154863 0.000006689 25 1 -0.000223090 0.000292224 -0.000180514 26 6 -0.000033292 0.000031500 -0.000150999 27 6 0.000027622 0.000008012 -0.000164445 28 1 0.000033725 -0.000001074 -0.000075825 29 1 0.000392731 -0.000173674 -0.000507372 30 1 0.000354292 0.000454494 -0.000559545 31 1 -0.000044654 -0.000000409 0.000030132 32 1 0.000003454 0.000027320 0.000022929 33 1 0.000008082 -0.000030829 0.000012774 34 1 0.000015871 0.000010134 0.000014080 35 1 -0.000003899 -0.000009193 0.000073805 36 1 0.000647802 0.000849337 -0.001053419 37 1 0.000313783 -0.000105963 -0.000414631 38 1 -0.000024759 -0.000000287 0.000071440 39 8 0.000028229 -0.000038059 0.000168354 40 8 -0.000047397 0.000093334 0.000112656 41 6 0.000054695 -0.000024428 0.000182708 42 6 -0.000053496 0.000069792 0.000141576 43 1 0.000092078 0.000067982 0.000018126 44 1 -0.000112333 0.000076174 -0.000020221 45 1 0.000030002 -0.000008358 -0.000041485 46 1 -0.000021007 -0.000022549 -0.000062578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338485 RMS 0.000338149 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 00:24:19 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 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 2.344209 -0.233766 0.584118 2 6 2.111573 1.558359 0.662815 3 6 2.823944 2.424150 -0.165017 4 6 1.185172 2.071220 1.565901 5 6 2.610725 3.791927 -0.090158 6 6 0.973555 3.441935 1.640696 7 6 1.684684 4.300567 0.813276 8 8 1.410842 -0.961942 1.487261 9 14 -1.493300 -0.821276 -0.040139 10 1 -0.586855 0.339905 -0.014771 11 6 4.115466 -0.595028 0.833321 12 6 2.306704 -0.746930 -1.169689 13 6 -3.122987 -0.213465 -0.695616 14 6 -4.294458 -0.963139 -0.543848 15 6 -3.205757 1.019842 -1.344146 16 6 -5.507767 -0.496695 -1.028188 17 6 -4.416597 1.493521 -1.832388 18 6 -5.568232 0.733635 -1.673750 19 1 -4.257431 -1.917320 -0.029549 20 1 -2.313384 1.625751 -1.464169 21 1 -6.406443 -1.083462 -0.896553 22 1 -4.463323 2.453637 -2.331529 23 1 -6.514541 1.102128 -2.047225 24 1 1.660900 -1.627002 -1.201582 25 1 1.858929 0.009866 -1.812032 26 6 4.440438 -1.609322 -0.268978 27 6 3.756934 -1.093659 -1.539995 28 1 1.518216 5.368713 0.871887 29 1 3.545934 2.033732 -0.873447 30 1 0.633052 1.384443 2.198135 31 1 5.515231 -1.729037 -0.403917 32 1 4.029374 -2.586778 -0.002378 33 1 4.277815 -0.196972 -1.885885 34 1 4.699965 0.317673 0.696988 35 1 4.280357 -0.962807 1.845083 36 1 3.165502 4.461110 -0.731571 37 1 0.252282 3.838755 2.344778 38 1 3.795687 -1.823291 -2.348831 39 8 -0.804105 -2.063575 -0.889978 40 8 -1.756444 -1.636937 1.367228 41 6 -0.861757 -3.265744 -0.120932 42 6 -1.025027 -2.865419 1.352504 43 1 -1.711010 -3.864805 -0.462766 44 1 0.054920 -3.836207 -0.278215 45 1 -1.590338 -3.616548 1.905377 46 1 -0.054911 -2.704042 1.820799 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25134 NET REACTION COORDINATE UP TO THIS POINT = 19.93237 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. Point Number 76 in FORWARD 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 00:24:19 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 2.344441 -0.234476 0.581509 2 6 0 2.112139 1.557344 0.665905 3 6 0 2.819364 2.423869 -0.167139 4 6 0 1.189378 2.068807 1.571111 5 6 0 2.606289 3.791456 -0.089924 6 6 0 0.977454 3.439355 1.648211 7 6 0 1.685001 4.298733 0.820179 8 8 0 1.412340 -0.964645 1.483821 9 14 0 -1.494133 -0.820061 -0.037079 10 1 0 -0.588253 0.341676 -0.012418 11 6 0 4.115692 -0.596023 0.827411 12 6 0 2.305879 -0.742380 -1.173979 13 6 0 -3.122615 -0.213396 -0.695869 14 6 0 -4.292744 -0.964189 -0.549755 15 6 0 -3.204876 1.022064 -1.340341 16 6 0 -5.504154 -0.498355 -1.037931 17 6 0 -4.415702 1.492508 -1.835474 18 6 0 -5.565436 0.731545 -1.682831 19 1 0 -4.256086 -1.920122 -0.038655 20 1 0 -2.312587 1.632089 -1.451473 21 1 0 -6.404706 -1.094460 -0.921547 22 1 0 -4.462272 2.453870 -2.331604 23 1 0 -6.512576 1.094409 -2.067244 24 1 0 1.657347 -1.619840 -1.210059 25 1 0 1.859875 0.018788 -1.812854 26 6 0 4.437157 -1.610117 -0.275658 27 6 0 3.753865 -1.093550 -1.545811 28 1 0 1.517638 5.366693 0.878120 29 1 0 3.533358 2.033957 -0.889451 30 1 0 0.638726 1.381890 2.200750 31 1 0 5.510862 -1.732467 -0.411487 32 1 0 4.023907 -2.586200 -0.009660 33 1 0 4.277364 -0.200015 -1.893305 34 1 0 4.700277 0.316346 0.689735 35 1 0 4.282719 -0.964130 1.838654 36 1 0 3.151531 4.463030 -0.746616 37 1 0 0.257885 3.835131 2.351725 38 1 0 3.787743 -1.824184 -2.353654 39 8 0 -0.803962 -2.064175 -0.883233 40 8 0 -1.759128 -1.632400 1.371725 41 6 0 -0.857897 -3.264006 -0.110251 42 6 0 -1.027573 -2.860669 1.361902 43 1 0 -1.702741 -3.868632 -0.452763 44 1 0 0.062532 -3.829856 -0.262262 45 1 0 -1.595305 -3.610657 1.913893 46 1 0 -0.059610 -2.698495 1.834336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808785 0.000000 3 C 2.802289 1.394631 0.000000 4 C 2.760180 1.390137 2.409240 0.000000 5 C 4.089928 2.409713 1.386238 2.781042 0.000000 6 C 4.062455 2.407157 2.778370 1.388978 2.407943 7 C 4.587135 2.778752 2.403474 2.404602 1.390822 8 O 1.488666 2.742104 4.023358 3.042887 5.150017 9 Si 3.931947 4.376236 5.398727 4.258293 6.171089 10 H 3.047195 3.038107 3.996414 2.941176 4.702349 11 C 1.824421 2.945725 3.433562 4.027123 4.729670 12 C 1.827893 2.951514 3.361923 4.084711 4.671305 13 C 5.614342 5.691449 6.522410 5.379677 7.016149 14 C 6.772331 6.989885 7.887168 6.614439 8.391916 15 C 6.005607 5.708082 6.295469 5.374169 6.557645 16 C 8.018270 8.070742 8.864458 7.628944 9.223908 17 C 7.384024 6.990981 7.483111 6.584365 7.592131 18 C 8.284116 8.071163 8.687125 7.616030 8.870033 19 H 6.840539 7.289957 8.303539 6.939451 8.928435 20 H 5.413408 4.905821 5.349144 4.646557 5.541842 21 H 8.918874 9.060283 9.901072 8.595912 10.284055 22 H 7.876850 7.280913 7.596580 6.878997 7.535172 23 H 9.339624 9.059257 9.615767 8.573633 9.712752 24 H 2.366653 3.717602 4.334691 4.643276 5.606899 25 H 2.455997 2.928316 3.068128 4.012899 4.214100 26 C 2.646995 4.040427 4.347652 5.243387 5.706450 27 C 2.692578 3.822851 3.891820 5.127601 5.224923 28 H 5.669627 3.861296 3.383381 3.385859 2.145610 29 H 2.953478 2.160128 1.087912 3.398503 2.141845 30 H 2.853777 2.134826 3.383460 1.082366 3.863224 31 H 3.640912 4.851282 4.957721 6.087331 6.249294 32 H 2.949694 4.613047 5.155242 5.674723 6.533803 33 H 3.140395 3.784978 3.462684 5.165790 4.687912 34 H 2.421793 2.870384 2.951902 4.021736 4.131470 35 H 2.422752 3.527689 4.200375 4.340397 5.398651 36 H 4.947916 3.393901 2.145765 3.867067 1.086069 37 H 4.903986 3.386527 3.859729 2.144047 3.388002 38 H 3.636685 4.833230 4.874891 6.108245 6.168932 39 O 3.925011 4.900905 5.812385 5.203724 6.822577 40 O 4.406576 5.065507 6.307457 4.736283 7.114176 41 C 4.462236 5.715676 6.773286 5.954595 7.860060 42 C 4.344696 5.464526 6.712916 5.409101 7.717741 43 H 5.536831 6.726510 7.754133 6.907503 8.796382 44 H 4.341177 5.838176 6.835075 6.278953 8.036466 45 H 5.356813 6.481578 7.761153 6.334687 8.744138 46 H 3.663390 4.918729 6.207496 4.935223 7.275250 6 7 8 9 10 6 C 0.000000 7 C 1.387368 0.000000 8 O 4.428472 5.312053 0.000000 9 Si 5.204956 6.086365 3.283538 0.000000 10 H 3.847693 4.638879 2.819145 1.473383 0.000000 11 C 5.177502 5.465066 2.806219 5.680464 4.869465 12 C 5.216932 5.456645 2.812776 3.967198 3.301576 13 C 5.970583 6.765418 5.087360 1.858494 2.682946 14 C 7.210912 8.081368 6.056684 2.848831 3.964501 15 C 5.680372 6.270192 5.765551 2.831706 3.012146 16 C 8.045630 8.840168 7.376621 4.145536 5.091503 17 C 6.709128 7.221217 7.142925 4.137362 4.392870 18 C 7.825438 8.459239 7.848190 4.657412 5.264468 19 H 7.678506 8.643395 5.946589 2.972966 4.309225 20 H 4.868123 5.315270 5.406852 2.946763 2.590245 21 H 9.036339 9.877424 8.179783 4.997130 6.059713 22 H 6.811808 7.150260 7.794534 4.979289 4.984777 23 H 8.683544 9.263109 8.924912 5.742085 6.315578 24 H 5.850420 6.257166 2.783216 3.456494 3.213193 25 H 4.945495 5.028058 3.469221 3.886697 3.056004 26 C 6.416229 6.609820 3.558359 5.988431 5.397550 27 C 6.201408 6.241379 3.831191 5.467408 4.823397 28 H 2.144637 1.082546 6.361116 6.941489 5.520745 29 H 3.866202 3.386512 4.372956 5.843596 4.541000 30 H 2.157127 3.392439 2.572682 3.795464 2.735989 31 H 7.179268 7.247729 4.580352 7.074081 6.454497 32 H 6.952462 7.318567 3.417632 5.793856 5.463011 33 H 6.056134 5.858504 4.494218 6.094276 5.244559 34 H 4.952906 4.996830 3.616911 6.339590 5.334999 35 H 5.509240 5.956774 2.892228 6.075454 5.371961 36 H 3.392598 2.152336 6.120399 7.070834 5.613430 37 H 1.081365 2.144114 5.012372 5.517858 4.302249 38 H 7.184532 7.210052 4.594296 5.854314 5.414950 39 O 6.314309 7.041530 3.424018 1.655335 2.567678 40 O 5.769578 6.880739 3.242942 1.647679 2.680257 41 C 7.169083 8.032873 3.603068 2.526464 3.617074 42 C 6.617584 7.675191 3.092402 2.517719 3.512374 43 H 8.062519 8.933254 4.678379 3.083844 4.377520 44 H 7.571553 8.359308 3.616658 3.395994 4.229376 45 H 7.509484 8.632211 4.028929 3.406457 4.510627 46 H 6.227628 7.282402 2.301247 3.014724 3.596193 11 12 13 14 15 11 C 0.000000 12 C 2.702297 0.000000 13 C 7.406745 5.475121 0.000000 14 C 8.528419 6.631793 1.397942 0.000000 15 C 7.804362 5.788727 1.395877 2.398683 0.000000 16 C 9.799514 7.815028 2.422795 1.386661 2.773049 17 C 9.178104 7.114207 2.425053 2.775527 1.390170 18 C 10.089003 8.024274 2.798997 2.403979 2.402903 19 H 8.519975 6.762797 2.151651 1.084609 3.384655 20 H 7.174996 5.200513 2.152417 3.387444 1.086583 21 H 10.676426 8.721351 3.405779 2.148390 3.859271 22 H 9.636529 7.573901 3.403618 3.858348 2.147956 23 H 11.144356 9.051899 3.883666 3.386480 3.387403 24 H 3.353050 1.091710 5.009042 6.022413 5.535146 25 H 3.526713 1.089247 5.111435 6.357389 5.184741 26 C 1.532478 2.470282 7.699192 8.758055 8.152459 27 C 2.451660 1.535658 6.984486 8.109056 7.276134 28 H 6.504340 6.492550 7.426087 8.710880 6.789662 29 H 3.194296 3.048887 7.027805 8.387619 6.828692 30 H 4.229361 4.322119 5.008295 6.114635 5.238518 31 H 2.184691 3.439997 8.770711 9.834636 9.187725 32 H 2.161000 2.776136 7.561339 8.490542 8.188137 33 H 2.754135 2.167566 7.496247 8.708378 7.601524 34 H 1.092297 3.213639 7.962296 9.167909 8.192112 35 H 1.089042 3.610128 7.862975 8.901858 8.373473 36 H 5.385275 5.290942 7.825372 9.214700 7.252357 37 H 6.069706 6.130128 6.091483 7.222207 5.790976 38 H 3.425654 2.181251 7.286696 8.323936 7.617392 39 O 5.411540 3.391575 2.972649 3.673252 3.936776 40 O 5.990314 4.878220 2.854402 3.249278 4.060993 41 C 5.721357 4.183251 3.844232 4.156982 5.039030 42 C 5.645129 4.693585 3.953691 4.232306 5.207531 43 H 6.797277 5.134456 3.928853 3.892725 5.192601 44 H 5.298412 3.923817 4.838590 5.221411 5.948053 45 H 6.548583 5.742926 4.548066 4.511045 5.885818 46 H 4.781991 4.297893 4.686112 5.158598 5.814966 16 17 18 19 20 16 C 0.000000 17 C 2.405065 0.000000 18 C 1.390074 1.387174 0.000000 19 H 2.139544 3.860062 3.383645 0.000000 20 H 3.859522 2.142436 3.383125 4.288525 0.000000 21 H 1.086223 3.388776 2.149005 2.465316 4.945739 22 H 3.387438 1.082835 2.145759 4.942867 2.463960 23 H 2.147859 2.146877 1.084675 4.277186 4.278807 24 H 7.250824 6.852720 7.610592 6.035814 5.137479 25 H 7.422726 6.446335 7.460575 6.656737 4.488070 26 C 10.032284 9.509596 10.368962 8.701997 7.579807 27 C 9.291023 8.573997 9.497322 8.192318 6.651304 28 H 9.347491 7.587979 8.843811 9.342057 5.834800 29 H 9.386760 8.023445 9.225713 8.776904 5.886632 30 H 7.194396 6.469202 7.348249 6.314856 4.702294 31 H 11.101623 10.533986 11.418058 9.775863 8.579520 32 H 9.808179 9.549683 10.284086 8.306792 7.747512 33 H 9.823378 8.856487 9.889025 8.900465 6.854142 34 H 10.381666 9.532110 10.544493 9.260064 7.449578 35 H 10.211492 9.756885 10.595391 8.794851 7.814304 36 H 9.981037 8.201990 9.528169 9.804012 6.194162 37 H 7.966803 6.697979 7.734400 7.694984 5.091663 38 H 9.477779 8.863716 9.719244 8.370879 7.069214 39 O 4.956564 5.157657 5.579161 3.556857 4.032519 40 O 4.595401 5.206588 5.422778 2.882144 4.351281 41 C 5.486084 6.185369 6.371684 3.654975 5.280790 42 C 5.601741 6.375953 6.539618 3.642731 5.454467 43 H 5.113895 6.165538 6.131484 3.238479 5.623812 44 H 6.533647 7.131418 7.382304 4.727319 6.073570 45 H 5.803342 6.932148 6.895873 3.708113 6.271089 46 H 6.537093 7.071601 7.379007 4.660941 5.884420 21 22 23 24 25 21 H 0.000000 22 H 4.283918 0.000000 23 H 2.472935 2.474221 0.000000 24 H 8.084303 7.436579 8.651564 0.000000 25 H 8.386719 6.794724 8.445095 1.757692 0.000000 26 C 10.873319 9.997136 11.420197 2.932668 3.414482 27 C 10.177734 8.983683 10.509942 2.187487 2.212647 28 H 10.380213 7.385539 9.560958 7.293260 5.996545 29 H 10.418884 8.135492 10.158284 4.119762 2.777431 30 H 8.092649 6.907354 8.333039 4.656349 4.411153 31 H 11.943532 10.985247 12.461775 3.937001 4.284907 32 H 10.574157 10.139475 11.348921 2.824078 3.836731 33 H 10.763408 9.144203 10.868698 3.057322 2.428703 34 H 11.309609 9.881792 11.573003 4.076451 3.797286 35 H 11.038874 10.273686 11.663276 4.076417 4.491081 36 H 11.056128 8.032366 10.319237 6.280818 4.749371 37 H 8.910964 6.791268 8.536860 6.663445 5.871504 38 H 10.318403 9.293276 10.709659 2.426552 2.721339 39 O 5.684202 5.991138 6.630748 2.522358 3.506987 40 O 5.208634 6.141599 6.469719 4.282297 5.095601 41 C 6.011008 7.114775 7.402770 3.199892 4.589322 42 C 6.103048 7.326900 7.582015 3.919621 5.167950 43 H 5.479439 7.149760 7.097382 4.113484 5.445559 44 H 7.052816 8.015063 8.410612 2.885468 4.521818 45 H 6.123830 7.938653 7.884583 4.929723 6.244981 46 H 7.101271 7.955209 8.440925 3.657837 4.936603 26 27 28 29 30 26 C 0.000000 27 C 1.531998 0.000000 28 H 7.650534 7.253336 0.000000 29 H 3.804323 3.203238 4.277214 0.000000 30 H 5.432567 5.465219 4.289579 4.284090 0.000000 31 H 1.089156 2.186766 8.246635 4.280762 6.345133 32 H 1.092827 2.158863 8.385586 4.728692 5.664901 33 H 2.151907 1.092340 6.803317 2.559668 5.701175 34 H 2.170824 2.807342 5.972494 2.608777 4.462595 35 H 2.216182 3.427979 6.974784 4.122211 4.348978 36 H 6.225572 5.645981 2.475072 2.463045 4.949200 37 H 7.349842 7.190588 2.470662 4.947542 2.487212 38 H 2.187608 1.089763 8.204051 4.134472 6.398267 39 O 5.295719 4.706900 7.981853 5.967166 4.844343 40 O 6.411577 6.260629 7.743910 6.823892 3.939915 41 C 5.549802 5.295287 9.006054 6.925221 5.400459 42 C 5.840270 5.868531 8.625638 7.058898 4.634601 43 H 6.544510 6.218552 9.870831 7.902404 6.331791 44 H 4.905585 4.770829 9.380528 6.842828 5.793161 45 H 6.722120 6.849745 9.558035 8.125490 5.477107 46 H 5.085033 5.342644 8.273410 6.536401 4.155897 31 32 33 34 35 31 H 0.000000 32 H 1.761068 0.000000 33 H 2.462867 3.050613 0.000000 34 H 2.463203 3.061275 2.667879 0.000000 35 H 2.676155 2.472723 3.809385 1.770307 0.000000 36 H 6.637992 7.141134 4.932179 4.653677 6.116966 37 H 8.138013 7.809773 7.103442 5.905837 6.284540 38 H 2.597992 2.476035 1.757719 3.831032 4.308147 39 O 6.341102 4.933959 5.505925 6.199819 5.873081 40 O 7.486161 6.021748 7.010805 6.781345 6.096599 41 C 6.557243 4.929660 6.240050 6.659745 5.959328 42 C 6.867960 5.241561 6.768885 6.584338 5.658918 43 H 7.523362 5.885191 7.162092 7.734209 7.036509 44 H 5.840001 4.159685 5.796624 6.293327 5.516902 45 H 7.709254 6.027031 7.785594 7.520257 6.446777 46 H 6.083345 4.481968 6.240757 5.749427 4.675881 36 37 38 39 40 36 H 0.000000 37 H 4.285693 0.000000 38 H 6.520460 8.162618 0.000000 39 O 7.633413 6.811335 4.827368 0.000000 40 O 8.109021 5.909538 6.684535 2.486686 0.000000 41 C 8.728549 7.596317 5.356110 1.428287 2.381304 42 C 8.691797 6.889549 6.169840 2.392705 1.429655 43 H 9.647119 8.429541 6.159429 2.061352 2.886636 44 H 8.862758 8.100809 4.719516 2.062534 3.288946 45 H 9.736282 7.685425 7.097932 3.292680 2.057737 46 H 8.261972 6.561765 5.753764 2.888183 2.058866 41 42 43 44 45 41 C 0.000000 42 C 1.535808 0.000000 43 H 1.093914 2.182853 0.000000 44 H 1.091092 2.183016 1.775946 0.000000 45 H 2.181994 1.090639 2.383098 2.744471 0.000000 46 H 2.176805 1.089241 3.049577 2.385501 1.787939 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): 0.3104989 0.1451620 0.1142502 Leave Link 202 at Wed Mar 14 00:24:20 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 2254.1087139543 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033609258 Hartrees. Nuclear repulsion after empirical dispersion term = 2254.1053530285 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3745 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 = 217 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 415.706 Ang**2 GePol: Cavity volume = 528.694 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090181994 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2254.0963348291 Hartrees. Leave Link 301 at Wed Mar 14 00:24:20 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50896 LenP2D= 107981. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.40D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 00:24:24 2018, MaxMem= 3087007744 cpu: 40.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 00:24:24 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000114 0.000012 -0.000274 Rot= 1.000000 0.000029 -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= -1555.76674712367 Leave Link 401 at Wed Mar 14 00:24:34 2018, MaxMem= 3087007744 cpu: 114.8 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3530. Iteration 1 A*A^-1 deviation from orthogonality is 9.03D-15 for 2204 642. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 7.56D-09 for 2590 2589. Iteration 2 A*A^-1 deviation from unit magnitude is 1.13D-14 for 36. Iteration 2 A*A^-1 deviation from orthogonality is 1.10D-14 for 1910 171. Iteration 2 A^-1*A deviation from unit magnitude is 2.44D-15 for 2541. Iteration 2 A^-1*A deviation from orthogonality is 1.01D-15 for 1853 27. E= -1556.37875679540 DIIS: error= 3.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37875679540 IErMin= 1 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=5.67D-05 MaxDP=3.82D-03 OVMax= 2.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.67D-05 CP: 1.00D+00 E= -1556.37896980165 Delta-E= -0.000213006257 Rises=F Damp=F DIIS: error= 8.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37896980165 IErMin= 2 ErrMin= 8.62D-05 ErrMax= 8.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-06 BMatP= 1.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.106D+01 Coeff: -0.572D-01 0.106D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.70D-06 MaxDP=3.66D-04 DE=-2.13D-04 OVMax= 1.59D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.80D-06 CP: 1.00D+00 1.08D+00 E= -1556.37898020710 Delta-E= -0.000010405445 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37898020710 IErMin= 2 ErrMin= 8.62D-05 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 6.85D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.611D-01 0.497D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.611D-01 0.496D+00 0.565D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.89D-04 DE=-1.04D-05 OVMax= 8.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.09D+00 8.11D-01 E= -1556.37898528538 Delta-E= -0.000005078278 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37898528538 IErMin= 4 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 4.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-02-0.468D-01 0.166D+00 0.887D+00 Coeff: -0.658D-02-0.468D-01 0.166D+00 0.887D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=9.04D-07 MaxDP=7.71D-05 DE=-5.08D-06 OVMax= 2.91D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.96D-07 CP: 1.00D+00 1.08D+00 9.50D-01 1.01D+00 E= -1556.37898574606 Delta-E= -0.000000460688 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37898574606 IErMin= 5 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 3.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.547D-01 0.276D-01 0.353D+00 0.672D+00 Coeff: 0.158D-02-0.547D-01 0.276D-01 0.353D+00 0.672D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=2.33D-05 DE=-4.61D-07 OVMax= 4.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 1.08D+00 9.63D-01 1.09D+00 8.50D-01 E= -1556.37898578341 Delta-E= -0.000000037342 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37898578341 IErMin= 6 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.195D-01-0.883D-02 0.488D-01 0.304D+00 0.674D+00 Coeff: 0.156D-02-0.195D-01-0.883D-02 0.488D-01 0.304D+00 0.674D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.59D-05 DE=-3.73D-08 OVMax= 1.86D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.93D-08 CP: 1.00D+00 1.08D+00 9.71D-01 1.09D+00 9.54D-01 CP: 8.57D-01 E= -1556.37898578843 Delta-E= -0.000000005021 Rises=F Damp=F DIIS: error= 6.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37898578843 IErMin= 7 ErrMin= 6.38D-07 ErrMax= 6.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 4.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-03-0.288D-02-0.639D-02-0.122D-01 0.626D-01 0.275D+00 Coeff-Com: 0.683D+00 Coeff: 0.488D-03-0.288D-02-0.639D-02-0.122D-01 0.626D-01 0.275D+00 Coeff: 0.683D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=4.43D-06 DE=-5.02D-09 OVMax= 9.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 1.08D+00 9.71D-01 1.10D+00 9.54D-01 CP: 9.64D-01 8.67D-01 E= -1556.37898578898 Delta-E= -0.000000000557 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37898578898 IErMin= 8 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-04 0.261D-02-0.153D-02-0.161D-01-0.318D-01 0.772D-03 Coeff-Com: 0.348D+00 0.698D+00 Coeff: -0.715D-04 0.261D-02-0.153D-02-0.161D-01-0.318D-01 0.772D-03 Coeff: 0.348D+00 0.698D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=2.06D-06 DE=-5.57D-10 OVMax= 3.97D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.08D+00 9.71D-01 1.10D+00 9.65D-01 CP: 9.66D-01 1.00D+00 9.36D-01 E= -1556.37898578915 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37898578915 IErMin= 9 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-04 0.835D-03 0.281D-03-0.217D-02-0.132D-01-0.263D-01 Coeff-Com: 0.165D-01 0.154D+00 0.870D+00 Coeff: -0.602D-04 0.835D-03 0.281D-03-0.217D-02-0.132D-01-0.263D-01 Coeff: 0.165D-01 0.154D+00 0.870D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=2.89D-07 DE=-1.67D-10 OVMax= 2.23D-06 Error on total polarization charges = 0.01630 SCF Done: E(RM062X) = -1556.37898579 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0036 KE= 1.550730031536D+03 PE=-8.166968057133D+03 EE= 2.805762704979D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.66 (included in total energy above) Leave Link 502 at Wed Mar 14 00:44:58 2018, MaxMem= 3087007744 cpu: 14620.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 00:44:59 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 0.49899466D+02 Leave Link 801 at Wed Mar 14 00:44:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 00:44:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 14 00:44:59 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 00:44:59 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 00:45:00 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= 50896 LenP2D= 107981. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 265 Leave Link 701 at Wed Mar 14 00:45:25 2018, MaxMem= 3087007744 cpu: 301.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 00:45:25 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 00:50:40 2018, MaxMem= 3087007744 cpu: 3771.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.38454858D+00 6.36293346D-01-1.04081944D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000107776 0.000088598 -0.000233389 2 6 0.000599129 0.000013932 -0.000839754 3 6 0.000631099 -0.000542941 -0.001063818 4 6 0.000247493 0.000365712 -0.000056383 5 6 0.000653695 0.001256384 -0.001554242 6 6 0.000469801 -0.000241751 -0.000175942 7 6 0.000426568 0.000128961 -0.000445156 8 8 -0.000112240 -0.000242115 0.000054137 9 14 0.000039790 0.000062741 0.000251756 10 1 0.000020893 -0.000012215 -0.000023135 11 6 -0.000011005 -0.000027841 -0.000132041 12 6 -0.000231012 0.000301244 0.000093587 13 6 0.000376878 0.000506869 0.000071022 14 6 -0.000272299 -0.000419407 -0.000118350 15 6 0.000002659 0.000337017 -0.000076432 16 6 -0.001959571 -0.001749798 -0.000387467 17 6 0.000789918 0.000569778 0.000322737 18 6 -0.001098373 0.000025852 -0.000859726 19 1 0.000003413 0.000068704 -0.000000066 20 1 -0.000655387 -0.000471273 -0.000087920 21 1 0.001854852 0.001377879 0.000167061 22 1 -0.000040131 -0.000070198 -0.000094805 23 1 0.001063121 -0.000209379 0.000584228 24 1 -0.000275251 -0.000292339 0.000125088 25 1 -0.000087963 0.000161698 -0.000170382 26 6 -0.000098949 -0.000019061 -0.000121235 27 6 -0.000033397 -0.000095321 -0.000166923 28 1 -0.000059776 0.000041210 0.000051576 29 1 -0.001044228 0.000482274 0.001461175 30 1 -0.000386870 -0.000409703 0.000468899 31 1 0.000397069 -0.000055765 -0.000022980 32 1 -0.000085214 -0.000316214 0.000207728 33 1 0.000206661 0.000426471 -0.000168151 34 1 0.000025095 0.000064435 0.000005049 35 1 0.000009413 -0.000024303 0.000097510 36 1 -0.001074499 -0.001435926 0.001782241 37 1 -0.000514938 0.000258831 0.000541185 38 1 0.000122233 -0.000104721 -0.000026093 39 8 -0.000007339 -0.000057965 0.000216923 40 8 -0.000065854 0.000141148 0.000148942 41 6 0.000170256 -0.000005032 0.000265639 42 6 -0.000044389 0.000107540 0.000231759 43 1 0.000055255 0.000048743 -0.000044206 44 1 -0.000129523 0.000053405 -0.000074528 45 1 0.000048275 -0.000037252 -0.000081535 46 1 -0.000033135 -0.000048908 -0.000123582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959571 RMS 0.000533383 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 00:50:40 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 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 2.344441 -0.234476 0.581509 2 6 2.112139 1.557344 0.665905 3 6 2.819364 2.423869 -0.167139 4 6 1.189378 2.068807 1.571111 5 6 2.606289 3.791456 -0.089924 6 6 0.977454 3.439355 1.648211 7 6 1.685001 4.298733 0.820179 8 8 1.412340 -0.964645 1.483821 9 14 -1.494133 -0.820061 -0.037079 10 1 -0.588253 0.341676 -0.012418 11 6 4.115692 -0.596023 0.827411 12 6 2.305879 -0.742380 -1.173979 13 6 -3.122615 -0.213396 -0.695869 14 6 -4.292744 -0.964189 -0.549755 15 6 -3.204876 1.022064 -1.340341 16 6 -5.504154 -0.498355 -1.037931 17 6 -4.415702 1.492508 -1.835474 18 6 -5.565436 0.731545 -1.682831 19 1 -4.256086 -1.920122 -0.038655 20 1 -2.312587 1.632089 -1.451473 21 1 -6.404706 -1.094460 -0.921547 22 1 -4.462272 2.453870 -2.331604 23 1 -6.512576 1.094409 -2.067244 24 1 1.657347 -1.619840 -1.210059 25 1 1.859875 0.018788 -1.812854 26 6 4.437157 -1.610117 -0.275658 27 6 3.753865 -1.093550 -1.545811 28 1 1.517638 5.366693 0.878120 29 1 3.533358 2.033957 -0.889451 30 1 0.638726 1.381890 2.200750 31 1 5.510862 -1.732467 -0.411487 32 1 4.023907 -2.586200 -0.009660 33 1 4.277364 -0.200015 -1.893305 34 1 4.700277 0.316346 0.689735 35 1 4.282719 -0.964130 1.838654 36 1 3.151531 4.463030 -0.746616 37 1 0.257885 3.835131 2.351725 38 1 3.787743 -1.824184 -2.353654 39 8 -0.803962 -2.064175 -0.883233 40 8 -1.759128 -1.632400 1.371725 41 6 -0.857897 -3.264006 -0.110251 42 6 -1.027573 -2.860669 1.361902 43 1 -1.702741 -3.868632 -0.452763 44 1 0.062532 -3.829856 -0.262262 45 1 -1.595305 -3.610657 1.913893 46 1 -0.059610 -2.698495 1.834336 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25182 NET REACTION COORDINATE UP TO THIS POINT = 20.18419 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. Point Number 77 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 7 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 00:50:41 2018, MaxMem= 3087007744 cpu: 12.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.344736 -0.235985 0.580096 2 6 0 2.111164 1.555757 0.664410 3 6 0 2.815601 2.423444 -0.167626 4 6 0 1.191718 2.066341 1.574621 5 6 0 2.601826 3.790950 -0.089682 6 6 0 0.980566 3.436825 1.655023 7 6 0 1.684170 4.297418 0.823561 8 8 0 1.414446 -0.967708 1.483514 9 14 0 -1.494566 -0.818107 -0.033128 10 1 0 -0.588786 0.343798 -0.007839 11 6 0 4.117295 -0.597963 0.821111 12 6 0 2.301085 -0.741113 -1.175971 13 6 0 -3.121939 -0.211936 -0.695833 14 6 0 -4.291856 -0.966101 -0.556646 15 6 0 -3.204545 1.023594 -1.339471 16 6 0 -5.502464 -0.501896 -1.049223 17 6 0 -4.413636 1.493332 -1.838200 18 6 0 -5.562933 0.729458 -1.691981 19 1 0 -4.255227 -1.922403 -0.046732 20 1 0 -2.313989 1.632182 -1.450123 21 1 0 -6.399023 -1.091712 -0.927883 22 1 0 -4.460819 2.452890 -2.336653 23 1 0 -6.507021 1.093840 -2.075683 24 1 0 1.652108 -1.619578 -1.209899 25 1 0 1.851401 0.021467 -1.812674 26 6 0 4.436822 -1.610351 -0.284708 27 6 0 3.749528 -1.091013 -1.552751 28 1 0 1.517969 5.365377 0.886903 29 1 0 3.531777 2.034698 -0.879797 30 1 0 0.644730 1.378153 2.208632 31 1 0 5.511159 -1.731446 -0.424906 32 1 0 4.025315 -2.588094 -0.018794 33 1 0 4.271133 -0.195396 -1.901373 34 1 0 4.700988 0.314985 0.682096 35 1 0 4.288247 -0.967359 1.831594 36 1 0 3.149427 4.461286 -0.735382 37 1 0 0.266558 3.831937 2.368614 38 1 0 3.781986 -1.820632 -2.361884 39 8 0 -0.803868 -2.063628 -0.876548 40 8 0 -1.761664 -1.628164 1.376484 41 6 0 -0.852053 -3.261463 -0.100230 42 6 0 -1.029939 -2.856204 1.370951 43 1 0 -1.690785 -3.873542 -0.444788 44 1 0 0.073562 -3.820624 -0.246643 45 1 0 -1.600577 -3.605850 1.920545 46 1 0 -0.064575 -2.693694 1.848546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808868 0.000000 3 C 2.802386 1.393340 0.000000 4 C 2.760297 1.390885 2.408307 0.000000 5 C 4.090343 2.409459 1.386307 2.780753 0.000000 6 C 4.062753 2.407900 2.777831 1.388983 2.407879 7 C 4.587741 2.779273 2.402991 2.405058 1.390185 8 O 1.488967 2.743032 4.023607 3.043577 5.150693 9 Si 3.931304 4.372995 5.394746 4.256879 6.166606 10 H 3.047518 3.034880 3.992532 2.939648 4.697825 11 C 1.825125 2.947478 3.435245 4.028064 4.731675 12 C 1.827794 2.949353 3.360939 4.083901 4.670125 13 C 5.613654 5.688618 6.517562 5.380813 7.010849 14 C 6.772710 6.989236 7.883927 6.618730 8.388709 15 C 6.005480 5.705743 6.290863 5.376465 6.552417 16 C 8.018974 8.070800 8.861436 7.634951 9.221104 17 C 7.383379 6.988560 7.477820 6.587540 7.586374 18 C 8.284059 8.070137 8.682919 7.621237 8.865854 19 H 6.840792 7.289325 8.300459 6.943204 8.925437 20 H 5.414384 4.905005 5.346362 4.650543 5.538620 21 H 8.914011 9.053606 9.891593 8.593903 10.274154 22 H 7.877376 7.280261 7.592881 6.884668 7.531284 23 H 9.336766 9.055087 9.608320 8.575609 9.705137 24 H 2.366040 3.715713 4.334291 4.642361 5.606306 25 H 2.456625 2.925315 3.066815 4.011291 4.211987 26 C 2.648318 4.041503 4.348973 5.244604 5.707828 27 C 2.693241 3.821705 3.891297 5.127546 5.224113 28 H 5.670356 3.861941 3.383911 3.385710 2.146459 29 H 2.948958 2.152232 1.082229 3.391319 2.138578 30 H 2.854399 2.136959 3.384069 1.083868 3.864462 31 H 3.643168 4.853069 4.959369 6.089242 6.250877 32 H 2.952191 4.615435 5.157623 5.677324 6.536325 33 H 3.141710 3.783550 3.461615 5.165345 4.686125 34 H 2.421962 2.871762 2.953356 4.022291 4.133335 35 H 2.424539 3.531023 4.202751 4.342564 5.401558 36 H 4.943922 3.388142 2.141631 3.860634 1.079882 37 H 4.905671 3.389377 3.861863 2.145617 3.390925 38 H 3.637587 4.832195 4.874511 6.108529 6.168107 39 O 3.921198 4.896112 5.808351 5.200696 6.818650 40 O 4.408504 5.063911 6.304852 4.734035 7.110308 41 C 4.453742 5.707096 6.765678 5.947069 7.852765 42 C 4.345046 5.461788 6.710446 5.404507 7.714131 43 H 5.528801 6.720300 7.748314 6.904278 8.791874 44 H 4.323351 5.821282 6.820074 6.262878 8.022021 45 H 5.358945 6.480516 7.759864 6.331693 8.741502 46 H 3.667980 4.918725 6.208500 4.930643 7.274409 6 7 8 9 10 6 C 0.000000 7 C 1.388167 0.000000 8 O 4.429173 5.313176 0.000000 9 Si 5.203900 6.083328 3.284042 0.000000 10 H 3.846400 4.635587 2.820837 1.473465 0.000000 11 C 5.178223 5.466704 2.807291 5.680773 4.870449 12 C 5.216652 5.455778 2.812531 3.964718 3.300443 13 C 5.972481 6.763248 5.089158 1.858753 2.683102 14 C 7.216347 8.082233 6.060044 2.849702 3.966075 15 C 5.683822 6.268665 5.767980 2.832388 3.012899 16 C 8.053331 8.842423 7.380744 4.146768 5.093516 17 C 6.713955 7.220188 7.145421 4.137874 4.393305 18 C 7.832601 8.460425 7.851621 4.658149 5.265662 19 H 7.683152 8.644074 5.949646 2.973366 4.310449 20 H 4.873680 5.315863 5.409887 2.946734 2.591610 21 H 9.035341 9.871590 8.178050 4.992909 6.055247 22 H 6.819844 7.151932 7.798263 4.980392 4.986410 23 H 8.687445 9.260893 8.925666 5.740408 6.313798 24 H 5.850296 6.256743 2.781347 3.453796 3.212694 25 H 4.944485 5.026077 3.469042 3.881644 3.052186 26 C 6.417339 6.611133 3.560106 5.989350 5.399268 27 C 6.201473 6.240813 3.832326 5.466650 4.823527 28 H 2.144324 1.082669 6.361967 6.939546 5.518627 29 H 3.860045 3.381565 4.368383 5.841187 4.538556 30 H 2.158101 3.394255 2.573193 3.798109 2.739379 31 H 7.180766 7.249257 4.583495 7.075865 6.456773 32 H 6.954984 7.321256 3.420412 5.796736 5.466812 33 H 6.055478 5.856878 4.496064 6.092733 5.243570 34 H 4.953182 4.998097 3.617863 6.338796 5.334656 35 H 5.510786 5.959465 2.894805 6.077861 5.374765 36 H 3.386371 2.145725 6.116178 7.066245 5.608678 37 H 1.084036 2.147902 5.013744 5.522031 4.306536 38 H 7.185009 7.209607 4.595630 5.854072 5.415712 39 O 6.312530 7.038722 3.419335 1.655217 2.568388 40 O 5.766413 6.876919 3.245817 1.647586 2.679669 41 C 7.162853 8.026363 3.592572 2.527314 3.616041 42 C 6.612491 7.670745 3.090972 2.518165 3.512220 43 H 8.061438 8.931048 4.669548 3.089280 4.380786 44 H 7.557086 8.345179 3.595907 3.394072 4.223523 45 H 7.505470 8.628707 4.030032 3.405817 4.510223 46 H 6.221979 7.279035 2.302125 3.017184 3.598238 11 12 13 14 15 11 C 0.000000 12 C 2.703229 0.000000 13 C 7.406527 5.469895 0.000000 14 C 8.529218 6.625787 1.398872 0.000000 15 C 7.804287 5.783847 1.395575 2.398738 0.000000 16 C 9.800365 7.808244 2.424018 1.386972 2.773409 17 C 9.177267 7.107656 2.425165 2.775972 1.389707 18 C 10.088830 8.016959 2.799461 2.404068 2.402659 19 H 8.520941 6.756912 2.152062 1.084374 3.384376 20 H 7.175895 5.196788 2.150002 3.385459 1.084303 21 H 10.672194 8.710703 3.401049 2.143303 3.853390 22 H 9.636556 7.567839 3.403849 3.858299 2.148368 23 H 11.141352 9.042084 3.881729 3.384936 3.384272 24 H 3.353483 1.092714 5.003723 6.015353 5.530843 25 H 3.529135 1.090475 5.102541 6.347637 5.175980 26 C 1.532926 2.472103 7.698016 8.756645 8.151115 27 C 2.452258 1.537004 6.980268 8.103807 7.271601 28 H 6.505556 6.492916 7.425646 8.713525 6.790431 29 H 3.188546 3.050811 7.025179 8.385609 6.827273 30 H 4.229534 4.323233 5.015187 6.124718 5.247062 31 H 2.186367 3.442300 8.769989 9.833728 9.186413 32 H 2.162064 2.779094 7.562258 8.490905 8.188977 33 H 2.756383 2.169125 7.490736 8.702129 7.595224 34 H 1.092473 3.213610 7.960812 9.167710 8.190623 35 H 1.089382 3.611847 7.865711 8.906282 8.376245 36 H 5.381025 5.289495 7.821164 9.212012 7.249525 37 H 6.070169 6.133202 6.101283 7.235845 5.803899 38 H 3.426195 2.182846 7.282019 8.317212 7.612264 39 O 5.408148 3.388131 2.972351 3.670553 3.938081 40 O 5.994323 4.879325 2.854916 3.252259 4.060805 41 C 5.712926 4.177519 3.847952 4.160438 5.042980 42 C 5.647654 4.696396 3.954770 4.234173 5.208467 43 H 6.787173 5.126575 3.939363 3.902729 5.203255 44 H 5.279908 3.912659 4.841035 5.225062 5.950353 45 H 6.553641 5.746138 4.547376 4.510846 5.884910 46 H 4.789129 4.307740 4.688332 5.161340 5.817309 16 17 18 19 20 16 C 0.000000 17 C 2.406027 0.000000 18 C 1.390333 1.387720 0.000000 19 H 2.139726 3.860271 3.383681 0.000000 20 H 3.857640 2.139720 3.380686 4.286372 0.000000 21 H 1.080011 3.384212 2.144657 2.462180 4.937594 22 H 3.387220 1.082327 2.144871 4.942589 2.463407 23 H 2.146888 2.144354 1.082269 4.276089 4.273483 24 H 7.243130 6.846767 7.603103 6.028372 5.134353 25 H 7.411889 6.435660 7.449037 6.647412 4.480661 26 C 10.030083 9.506671 10.365820 8.700904 7.579292 27 C 9.284394 8.567238 9.489754 8.187516 6.647749 28 H 9.352003 7.589655 8.847686 9.344154 5.838008 29 H 9.385122 8.021296 9.223721 8.774399 5.887297 30 H 7.206678 6.478980 7.360072 6.323758 4.712222 31 H 11.099616 10.530819 11.414773 9.775571 8.578928 32 H 9.807781 9.549040 10.283005 8.307304 7.748948 33 H 9.815463 8.847656 9.879679 8.895003 6.848905 34 H 10.381484 9.529783 10.543059 9.260178 7.449246 35 H 10.216349 9.759362 10.599080 8.799499 7.817723 36 H 9.979323 8.199078 9.526113 9.800746 6.193835 37 H 7.984068 6.713462 7.752211 7.706677 5.106946 38 H 9.469063 8.855779 9.709749 8.364633 7.064994 39 O 4.954355 5.158213 5.578078 3.552523 4.033418 40 O 4.598491 5.206812 5.424343 2.886171 4.350244 41 C 5.490184 6.189789 6.376010 3.657532 5.282729 42 C 5.603881 6.377030 6.541143 3.644763 5.454617 43 H 5.124669 6.177285 6.143014 3.246807 5.631348 44 H 6.538360 7.134853 7.386631 4.730922 6.073044 45 H 5.803342 6.931315 6.895325 3.708281 6.269557 46 H 6.540006 7.073727 7.381411 4.663533 5.886789 21 22 23 24 25 21 H 0.000000 22 H 4.278489 0.000000 23 H 2.470981 2.470236 0.000000 24 H 8.073344 7.431181 8.641968 0.000000 25 H 8.372068 6.784577 8.431037 1.759570 0.000000 26 C 10.867300 9.994420 11.414375 2.934399 3.417881 27 C 10.167770 8.976834 10.499707 2.190001 2.215414 28 H 10.376233 7.390521 9.561559 7.294120 5.996355 29 H 10.411414 8.135042 10.153464 4.122603 2.783346 30 H 8.096445 6.919632 8.341687 4.656990 4.412205 31 H 11.937952 10.981976 12.455681 3.939671 4.288640 32 H 10.570355 10.138957 11.345375 2.826458 3.841056 33 H 10.751897 9.135090 10.856387 3.060348 2.431050 34 H 11.304029 9.880394 11.568554 4.076500 3.798707 35 H 11.038474 10.277088 11.664183 4.077413 4.494072 36 H 11.047431 8.032034 10.314218 6.280449 4.749465 37 H 8.918474 6.810977 8.551627 6.666672 5.874910 38 H 10.307309 9.284797 10.697651 2.429789 2.724357 39 O 5.679174 5.992005 6.628234 2.517959 3.503485 40 O 5.206053 6.142298 6.468785 4.282906 5.093745 41 C 6.013460 7.118891 7.406061 3.193427 4.584622 42 C 6.101240 7.328283 7.581594 3.922168 5.169001 43 H 5.489942 7.160725 7.108505 4.103740 5.439604 44 H 7.057294 8.017838 8.414358 2.874765 4.513849 45 H 6.120418 7.938076 7.882267 4.932030 6.245839 46 H 7.099305 7.958026 8.440977 3.668080 4.944451 26 27 28 29 30 26 C 0.000000 27 C 1.532977 0.000000 28 H 7.652004 7.253740 0.000000 29 H 3.802580 3.204738 4.274352 0.000000 30 H 5.433954 5.466677 4.290393 4.278374 0.000000 31 H 1.090193 2.187586 8.248111 4.278869 6.347225 32 H 1.093632 2.161096 8.388372 4.728119 5.667530 33 H 2.154799 1.093498 6.802691 2.561949 5.702544 34 H 2.170579 2.806536 5.973276 2.600765 4.462496 35 H 2.216810 3.429183 6.976420 4.115366 4.349575 36 H 6.222962 5.644132 2.472013 2.460768 4.944333 37 H 7.351851 7.193303 2.472435 4.944077 2.487903 38 H 2.188080 1.089998 8.204824 4.137965 6.400330 39 O 5.293446 4.704960 7.980652 5.966079 4.843824 40 O 6.417250 6.264358 7.739851 6.821134 3.939688 41 C 5.543682 5.291052 9.000767 6.919177 5.394186 42 C 5.846267 5.874286 8.620936 7.056631 4.629903 43 H 6.534159 6.210239 9.870519 7.897575 6.330527 44 H 4.891298 4.761242 9.367703 6.829709 5.777707 45 H 6.730182 6.856517 9.553883 8.123962 5.474001 46 H 5.097743 5.355819 8.269089 6.537224 4.148821 31 32 33 34 35 31 H 0.000000 32 H 1.762528 0.000000 33 H 2.465172 3.054429 0.000000 34 H 2.463679 3.061968 2.668254 0.000000 35 H 2.677898 2.473833 3.811989 1.770906 0.000000 36 H 6.635066 7.139638 4.929751 4.648483 6.111993 37 H 8.140076 7.813115 7.105549 5.905714 6.284553 38 H 2.598053 2.477555 1.758616 3.830306 4.309250 39 O 6.339866 4.932729 5.504198 6.196016 5.870730 40 O 7.493306 6.029708 7.013687 6.784090 6.102885 41 C 6.552621 4.924305 6.236339 6.651262 5.951264 42 C 6.875765 5.249654 6.774169 6.585931 5.662423 43 H 7.513786 5.874321 7.155059 7.724532 7.026851 44 H 5.827856 4.145769 5.787920 6.275261 5.497614 45 H 7.719542 6.037179 7.791999 7.524389 6.453511 46 H 6.097813 4.497256 6.253140 5.755289 4.682690 36 37 38 39 40 36 H 0.000000 37 H 4.282733 0.000000 38 H 6.519826 8.166234 0.000000 39 O 7.630398 6.814292 4.826523 0.000000 40 O 8.103097 5.908528 6.689132 2.486595 0.000000 41 C 8.721015 7.593603 5.354007 1.428216 2.382381 42 C 8.686161 6.885308 6.177466 2.393854 1.429522 43 H 9.642689 8.433316 6.151497 2.061269 2.892020 44 H 8.848155 8.089407 4.714512 2.062450 3.287777 45 H 9.731144 7.681643 7.106208 3.291949 2.057473 46 H 8.258343 6.554691 5.769401 2.893039 2.058715 41 42 43 44 45 41 C 0.000000 42 C 1.536311 0.000000 43 H 1.093998 2.183712 0.000000 44 H 1.091266 2.182757 1.776227 0.000000 45 H 2.182298 1.090712 2.382141 2.746921 0.000000 46 H 2.177203 1.089236 3.048931 2.383038 1.787880 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): 0.3103918 0.1451651 0.1143342 Leave Link 202 at Wed Mar 14 00:50:42 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 2254.1893226083 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033608444 Hartrees. Nuclear repulsion after empirical dispersion term = 2254.1859617639 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3744 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 5.69% GePol: Cavity surface area = 415.647 Ang**2 GePol: Cavity volume = 528.667 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090122824 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2254.1769494815 Hartrees. Leave Link 301 at Wed Mar 14 00:50:42 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= 50896 LenP2D= 107995. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.37D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 00:50:45 2018, MaxMem= 3087007744 cpu: 40.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 00:50:46 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000091 0.000064 0.000132 Rot= 1.000000 -0.000035 -0.000020 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76694286824 Leave Link 401 at Wed Mar 14 00:50:55 2018, MaxMem= 3087007744 cpu: 113.5 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 7.32D-15 for 2252 1160. Iteration 1 A^-1*A deviation from unit magnitude is 1.17D-14 for 164. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-11 for 2941 2874. E= -1556.37886725583 DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37886725583 IErMin= 1 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.18D-04 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= 0.733 Goal= None Shift= 0.000 RMSDP=5.16D-05 MaxDP=3.30D-03 OVMax= 1.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.16D-05 CP: 1.00D+00 E= -1556.37901505506 Delta-E= -0.000147799230 Rises=F Damp=F DIIS: error= 8.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37901505506 IErMin= 2 ErrMin= 8.67D-05 ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 1.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.102D+01 Coeff: -0.227D-01 0.102D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=2.85D-04 DE=-1.48D-04 OVMax= 1.58D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.67D-06 CP: 1.00D+00 1.07D+00 E= -1556.37902013121 Delta-E= -0.000005076151 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37902013121 IErMin= 2 ErrMin= 8.67D-05 ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 6.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-01 0.517D+00 0.540D+00 Coeff: -0.568D-01 0.517D+00 0.540D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.67D-04 DE=-5.08D-06 OVMax= 8.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.08D+00 7.37D-01 E= -1556.37902579753 Delta-E= -0.000005666318 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37902579753 IErMin= 4 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 5.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-02-0.738D-02 0.127D+00 0.890D+00 Coeff: -0.990D-02-0.738D-02 0.127D+00 0.890D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=4.07D-05 DE=-5.67D-06 OVMax= 2.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 1.08D+00 8.32D-01 1.10D+00 E= -1556.37902603844 Delta-E= -0.000000240910 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37902603844 IErMin= 5 ErrMin= 4.21D-06 ErrMax= 4.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.858D-04-0.422D-01 0.129D-01 0.361D+00 0.668D+00 Coeff: 0.858D-04-0.422D-01 0.129D-01 0.361D+00 0.668D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=1.25D-05 DE=-2.41D-07 OVMax= 4.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.08D+00 8.46D-01 1.15D+00 9.24D-01 E= -1556.37902606881 Delta-E= -0.000000030365 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37902606881 IErMin= 6 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 2.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.164D-01-0.107D-01 0.321D-01 0.260D+00 0.734D+00 Coeff: 0.129D-02-0.164D-01-0.107D-01 0.321D-01 0.260D+00 0.734D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=6.59D-06 DE=-3.04D-08 OVMax= 2.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.45D-08 CP: 1.00D+00 1.08D+00 8.52D-01 1.17D+00 9.99D-01 CP: 9.96D-01 E= -1556.37902607256 Delta-E= -0.000000003753 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37902607256 IErMin= 7 ErrMin= 4.32D-07 ErrMax= 4.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03-0.246D-02-0.527D-02-0.186D-01 0.383D-01 0.271D+00 Coeff-Com: 0.716D+00 Coeff: 0.471D-03-0.246D-02-0.527D-02-0.186D-01 0.383D-01 0.271D+00 Coeff: 0.716D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=3.67D-06 DE=-3.75D-09 OVMax= 7.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 1.08D+00 8.52D-01 1.17D+00 1.01D+00 CP: 1.05D+00 8.93D-01 E= -1556.37902607285 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37902607285 IErMin= 8 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-05 0.208D-02-0.784D-03-0.168D-01-0.339D-01-0.229D-02 Coeff-Com: 0.395D+00 0.657D+00 Coeff: -0.494D-05 0.208D-02-0.784D-03-0.168D-01-0.339D-01-0.229D-02 Coeff: 0.395D+00 0.657D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.50D-06 DE=-2.95D-10 OVMax= 3.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.08D+00 8.53D-01 1.17D+00 1.02D+00 CP: 1.08D+00 1.03D+00 7.61D-01 E= -1556.37902607296 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37902607296 IErMin= 9 ErrMin= 9.01D-08 ErrMax= 9.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-04 0.881D-03 0.330D-03-0.273D-02-0.142D-01-0.309D-01 Coeff-Com: 0.439D-01 0.192D+00 0.811D+00 Coeff: -0.515D-04 0.881D-03 0.330D-03-0.273D-02-0.142D-01-0.309D-01 Coeff: 0.439D-01 0.192D+00 0.811D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.10D-09 MaxDP=3.82D-07 DE=-1.04D-10 OVMax= 1.87D-06 Error on total polarization charges = 0.01627 SCF Done: E(RM062X) = -1556.37902607 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0036 KE= 1.550738380883D+03 PE=-8.167136678389D+03 EE= 2.805842321952D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.66 (included in total energy above) Leave Link 502 at Wed Mar 14 01:11:09 2018, MaxMem= 3087007744 cpu: 14490.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 01:11:09 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 0.48471851D+02 Leave Link 801 at Wed Mar 14 01:11:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 01:11:09 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 Wed Mar 14 01:11:10 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 01:11:10 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 01:11:10 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= 50896 LenP2D= 107995. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 266 Leave Link 701 at Wed Mar 14 01:11:35 2018, MaxMem= 3087007744 cpu: 301.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 01:11:35 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 01:16:49 2018, MaxMem= 3087007744 cpu: 3761.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39251142D+00 6.39756358D-01-1.03229719D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000041000 -0.000132244 -0.000303815 2 6 -0.000310545 -0.000085059 0.000461446 3 6 -0.000943457 0.000652156 0.001082258 4 6 -0.000129896 -0.000217841 0.000391923 5 6 -0.000782388 -0.000901950 0.001282445 6 6 -0.000362387 0.000235621 0.000711015 7 6 -0.000324189 -0.000124039 0.000448503 8 8 0.000127498 -0.000001217 -0.000089424 9 14 -0.000093624 0.000118167 0.000218122 10 1 0.000008607 -0.000034588 -0.000029817 11 6 0.000043931 -0.000064973 -0.000178487 12 6 -0.000286316 0.000078320 -0.000301699 13 6 -0.000315989 -0.000282452 -0.000069325 14 6 0.000194831 0.000234427 -0.000275074 15 6 -0.000590566 -0.000265210 -0.000130198 16 6 0.001661910 0.001006037 -0.000032358 17 6 -0.000017144 -0.000431885 -0.000013088 18 6 0.000631384 -0.000117519 0.000002912 19 1 -0.000034384 -0.000062949 0.000115153 20 1 0.000612336 0.000498237 -0.000028698 21 1 -0.001600993 -0.001169709 0.000087415 22 1 0.000095985 0.000345462 -0.000030990 23 1 -0.000436471 0.000127377 -0.000082068 24 1 0.000180917 0.000179674 -0.000012301 25 1 0.000329407 -0.000433407 0.000262449 26 6 0.000034468 0.000015551 -0.000387396 27 6 -0.000277443 0.000151409 -0.000113981 28 1 0.000067875 -0.000014766 -0.000148095 29 1 0.001270707 -0.000583340 -0.001538460 30 1 0.000099434 0.000205594 -0.000214157 31 1 -0.000261276 0.000045127 0.000172486 32 1 0.000059620 0.000183754 -0.000029375 33 1 -0.000056484 -0.000222425 0.000205433 34 1 -0.000019900 -0.000008648 0.000096451 35 1 -0.000088376 0.000087173 -0.000113154 36 1 0.000829740 0.001000830 -0.001185477 37 1 0.000578123 -0.000293980 -0.000872291 38 1 0.000048298 0.000030374 0.000069593 39 8 -0.000004781 -0.000050990 0.000262871 40 8 -0.000080096 0.000155212 0.000145230 41 6 0.000236348 -0.000053461 0.000299098 42 6 -0.000047414 0.000088066 0.000249564 43 1 0.000108239 0.000124544 -0.000016804 44 1 -0.000220067 0.000074273 -0.000094518 45 1 0.000080659 -0.000018026 -0.000108399 46 1 -0.000057130 -0.000066709 -0.000164919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661910 RMS 0.000448866 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 01:16:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 2.344736 -0.235985 0.580096 2 6 2.111164 1.555757 0.664410 3 6 2.815601 2.423444 -0.167626 4 6 1.191718 2.066341 1.574621 5 6 2.601826 3.790950 -0.089682 6 6 0.980566 3.436825 1.655023 7 6 1.684170 4.297418 0.823561 8 8 1.414446 -0.967708 1.483514 9 14 -1.494566 -0.818107 -0.033128 10 1 -0.588786 0.343798 -0.007839 11 6 4.117295 -0.597963 0.821111 12 6 2.301085 -0.741113 -1.175971 13 6 -3.121939 -0.211936 -0.695833 14 6 -4.291856 -0.966101 -0.556646 15 6 -3.204545 1.023594 -1.339471 16 6 -5.502464 -0.501896 -1.049223 17 6 -4.413636 1.493332 -1.838200 18 6 -5.562933 0.729458 -1.691981 19 1 -4.255227 -1.922403 -0.046732 20 1 -2.313989 1.632182 -1.450123 21 1 -6.399023 -1.091712 -0.927883 22 1 -4.460819 2.452890 -2.336653 23 1 -6.507021 1.093840 -2.075683 24 1 1.652108 -1.619578 -1.209899 25 1 1.851401 0.021467 -1.812674 26 6 4.436822 -1.610351 -0.284708 27 6 3.749528 -1.091013 -1.552751 28 1 1.517969 5.365377 0.886903 29 1 3.531777 2.034698 -0.879797 30 1 0.644730 1.378153 2.208632 31 1 5.511159 -1.731446 -0.424906 32 1 4.025315 -2.588094 -0.018794 33 1 4.271133 -0.195396 -1.901373 34 1 4.700988 0.314985 0.682096 35 1 4.288247 -0.967359 1.831594 36 1 3.149427 4.461286 -0.735382 37 1 0.266558 3.831937 2.368614 38 1 3.781986 -1.820632 -2.361884 39 8 -0.803868 -2.063628 -0.876548 40 8 -1.761664 -1.628164 1.376484 41 6 -0.852053 -3.261463 -0.100230 42 6 -1.029939 -2.856204 1.370951 43 1 -1.690785 -3.873542 -0.444788 44 1 0.073562 -3.820624 -0.246643 45 1 -1.600577 -3.605850 1.920545 46 1 -0.064575 -2.693694 1.848546 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.24213 NET REACTION COORDINATE UP TO THIS POINT = 20.42632 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. Point Number 78 in FORWARD 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 01:16:50 2018, MaxMem= 3087007744 cpu: 11.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.343823 -0.236810 0.576712 2 6 0 2.111534 1.554882 0.666070 3 6 0 2.813261 2.423381 -0.168284 4 6 0 1.195701 2.064512 1.580918 5 6 0 2.600636 3.790777 -0.085468 6 6 0 0.983647 3.434831 1.660966 7 6 0 1.684760 4.296125 0.829298 8 8 0 1.415428 -0.969040 1.481751 9 14 0 -1.495852 -0.816794 -0.029924 10 1 0 -0.590875 0.345824 -0.003506 11 6 0 4.116540 -0.598970 0.814217 12 6 0 2.296118 -0.742548 -1.178974 13 6 0 -3.121788 -0.213370 -0.699337 14 6 0 -4.290342 -0.968693 -0.564177 15 6 0 -3.203809 1.023293 -1.341188 16 6 0 -5.499845 -0.504758 -1.058508 17 6 0 -4.411337 1.494130 -1.839817 18 6 0 -5.559703 0.728545 -1.697992 19 1 0 -4.253951 -1.926293 -0.056413 20 1 0 -2.312734 1.636190 -1.444960 21 1 0 -6.398400 -1.102212 -0.948045 22 1 0 -4.456735 2.457953 -2.332560 23 1 0 -6.503229 1.093824 -2.082077 24 1 0 1.648063 -1.621833 -1.210380 25 1 0 1.845474 0.017692 -1.816071 26 6 0 4.434815 -1.609704 -0.293202 27 6 0 3.744353 -1.089278 -1.558572 28 1 0 1.517984 5.363949 0.890979 29 1 0 3.523382 2.035107 -0.895528 30 1 0 0.651314 1.376009 2.216347 31 1 0 5.508655 -1.729384 -0.434916 32 1 0 4.024876 -2.588040 -0.027929 33 1 0 4.263536 -0.191372 -1.904848 34 1 0 4.700007 0.314256 0.676690 35 1 0 4.287737 -0.969732 1.823590 36 1 0 3.144689 4.463532 -0.737080 37 1 0 0.269382 3.829003 2.369235 38 1 0 3.777952 -1.816324 -2.370023 39 8 0 -0.803029 -2.063567 -0.869324 40 8 0 -1.764881 -1.623721 1.381098 41 6 0 -0.844540 -3.258886 -0.089062 42 6 0 -1.032157 -2.851158 1.380662 43 1 0 -1.675843 -3.879436 -0.436225 44 1 0 0.086780 -3.810094 -0.229394 45 1 0 -1.605281 -3.600931 1.927365 46 1 0 -0.069779 -2.687752 1.863526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808896 0.000000 3 C 2.802143 1.393864 0.000000 4 C 2.760923 1.391194 2.409356 0.000000 5 C 4.089730 2.408994 1.386305 2.780409 0.000000 6 C 4.062836 2.407520 2.777890 1.388938 2.406529 7 C 4.587555 2.779062 2.403300 2.405038 1.389604 8 O 1.489018 2.742277 4.023067 3.043115 5.149442 9 Si 3.930330 4.372927 5.393174 4.259248 6.165550 10 H 3.047715 3.035320 3.991433 2.942132 4.696825 11 C 1.824854 2.946366 3.434887 4.026570 4.730463 12 C 1.827698 2.952363 3.363337 4.087482 4.673278 13 C 5.612643 5.690230 6.516079 5.387859 7.011146 14 C 6.771221 6.990419 7.881882 6.625590 8.388522 15 C 6.003534 5.706535 6.288169 5.383171 6.551898 16 C 8.016787 8.071517 8.858568 7.641862 9.220424 17 C 7.380241 6.987919 7.473442 6.592848 7.584200 18 C 8.280816 8.069665 8.678652 7.627027 8.863894 19 H 6.840016 7.291088 8.299256 6.950257 8.925866 20 H 5.410990 4.902775 5.340917 4.652796 5.534588 21 H 8.916293 9.060050 9.894066 8.607797 10.279496 22 H 7.872306 7.276639 7.585388 6.886228 7.525445 23 H 9.333278 9.054227 9.603505 8.580984 9.702595 24 H 2.365601 3.718520 4.336750 4.645978 5.609739 25 H 2.457343 2.931683 3.072320 4.018857 4.219174 26 C 2.648364 4.041342 4.348657 5.244430 5.707238 27 C 2.692141 3.821873 3.890836 5.128198 5.224276 28 H 5.670033 3.861589 3.383300 3.386173 2.144866 29 H 2.953042 2.159286 1.088078 3.398786 2.142437 30 H 2.855552 2.137194 3.384888 1.083588 3.863847 31 H 3.642434 4.851701 4.957993 6.087594 6.249069 32 H 2.952932 4.615876 5.157717 5.677927 6.536136 33 H 3.137755 3.780230 3.457728 5.162479 4.683257 34 H 2.421832 2.870446 2.953338 4.020098 4.132124 35 H 2.422949 3.528370 4.201769 4.338919 5.399376 36 H 4.945771 3.390646 2.143733 3.863543 1.083140 37 H 4.903802 3.386136 3.858250 2.143114 3.385524 38 H 3.637971 4.833201 4.873743 6.110551 6.168050 39 O 3.915449 4.893393 5.805318 5.199966 6.817090 40 O 4.410444 5.063732 6.303888 4.733713 7.108118 41 C 4.443181 5.699207 6.758249 5.940537 7.846464 42 C 4.344928 5.459545 6.708743 5.400673 7.711162 43 H 5.518377 6.714991 7.742697 6.902547 8.788827 44 H 4.302605 5.803831 6.803943 6.246433 8.007086 45 H 5.360690 6.479815 7.759355 6.329516 8.739484 46 H 3.672667 4.918534 6.209980 4.925984 7.273310 6 7 8 9 10 6 C 0.000000 7 C 1.387465 0.000000 8 O 4.428615 5.312268 0.000000 9 Si 5.204165 6.082474 3.283883 0.000000 10 H 3.845978 4.634323 2.821365 1.473554 0.000000 11 C 5.177214 5.465869 2.806877 5.679697 4.870427 12 C 5.219036 5.458492 2.811827 3.962936 3.301667 13 C 5.977875 6.765735 5.090629 1.859006 2.683729 14 C 7.221997 8.084672 6.061488 2.849153 3.965900 15 C 5.688868 6.270609 5.768511 2.832393 3.012604 16 C 8.059253 8.844820 7.381698 4.145759 5.092594 17 C 6.717711 7.220647 7.145012 4.137165 4.391648 18 C 7.837219 8.461505 7.851433 4.656760 5.263745 19 H 7.689178 8.647037 5.951817 2.973011 4.310851 20 H 4.873192 5.312952 5.408516 2.947330 2.589910 21 H 9.049106 9.881218 8.183981 4.995937 6.059399 22 H 6.819112 7.148019 7.795867 4.979250 4.983017 23 H 8.691604 9.261425 8.925323 5.738956 6.311568 24 H 5.852856 6.259700 2.779897 3.453370 3.215752 25 H 4.950694 5.032772 3.469036 3.879581 3.054318 26 C 6.416905 6.610720 3.560563 5.989226 5.400516 27 C 6.201168 6.240706 3.831699 5.465415 4.824101 28 H 2.144736 1.082528 6.361310 6.937784 5.516246 29 H 3.865895 3.386408 4.372622 5.837407 4.536132 30 H 2.158156 3.393964 2.573471 3.803214 2.744460 31 H 7.178964 7.247562 4.583257 7.075306 6.457311 32 H 6.955315 7.321386 3.421917 5.797910 5.469306 33 H 6.051616 5.853483 4.492833 6.089093 5.241087 34 H 4.951578 4.997027 3.617103 6.337763 5.334519 35 H 5.508506 5.957630 2.892579 6.075262 5.373064 36 H 3.388060 2.147779 6.117711 7.065164 5.607860 37 H 1.080366 2.143106 5.012211 5.518645 4.301450 38 H 7.185515 7.209655 4.597344 5.855607 5.418665 39 O 6.310860 7.037052 3.412784 1.655004 2.569011 40 O 5.763825 6.873796 3.248554 1.647571 2.678530 41 C 7.156165 8.019908 3.580265 2.528145 3.614636 42 C 6.607245 7.666113 3.089217 2.518611 3.511601 43 H 8.060372 8.929446 4.658862 3.094714 4.383745 44 H 7.541005 8.329774 3.572801 3.391807 4.216858 45 H 7.501697 8.625173 4.031142 3.405051 4.509341 46 H 6.215847 7.274790 2.303381 3.019821 3.599990 11 12 13 14 15 11 C 0.000000 12 C 2.703213 0.000000 13 C 7.404925 5.464777 0.000000 14 C 8.527152 6.618955 1.397962 0.000000 15 C 7.801603 5.778728 1.395721 2.398397 0.000000 16 C 9.797491 7.800519 2.422616 1.386541 2.772477 17 C 9.173311 7.101365 2.424704 2.776219 1.388683 18 C 10.084798 8.009208 2.797847 2.403628 2.400921 19 H 8.519677 6.750170 2.151569 1.084503 3.384303 20 H 7.171846 5.193328 2.152068 3.387053 1.086474 21 H 10.673462 8.705018 3.404127 2.146879 3.857169 22 H 9.630577 7.561414 3.403743 3.859633 2.147298 23 H 11.137035 9.034177 3.880061 3.384504 3.382316 24 H 3.352405 1.092750 4.999641 6.009062 5.527609 25 H 3.529367 1.089467 5.096487 6.339435 5.170300 26 C 1.532730 2.471958 7.695254 8.752867 8.147363 27 C 2.451337 1.536783 6.974912 8.096894 7.265478 28 H 6.504981 6.494575 7.427185 8.715302 6.791111 29 H 3.195845 3.049899 7.018008 8.377762 6.817439 30 H 4.227801 4.326877 5.026295 6.135871 5.257607 31 H 2.185441 3.442072 8.766571 9.829329 9.181807 32 H 2.161946 2.778372 7.560731 8.488386 8.186590 33 H 2.753373 2.168277 7.483098 8.693127 7.586460 34 H 1.092396 3.215433 7.959417 9.165811 8.188093 35 H 1.088856 3.610201 7.863734 8.904205 8.373245 36 H 5.383302 5.293261 7.819436 9.209705 7.245938 37 H 6.068413 6.131600 6.103847 7.239743 5.805368 38 H 3.425781 2.183443 7.277847 8.311253 7.607030 39 O 5.401992 3.383148 2.971324 3.667862 3.938922 40 O 5.996881 4.880794 2.856308 3.254398 4.060546 41 C 5.701173 4.169364 3.851423 4.164645 5.046883 42 C 5.648211 4.698445 3.956119 4.235782 5.209214 43 H 6.773239 5.115488 3.949686 3.914639 5.214441 44 H 5.257319 3.897783 4.842744 5.229229 5.951948 45 H 6.556684 5.748096 4.546968 4.510655 5.884061 46 H 4.794718 4.317186 4.691012 5.163532 5.819295 16 17 18 19 20 16 C 0.000000 17 C 2.406418 0.000000 18 C 1.390525 1.387436 0.000000 19 H 2.139442 3.860647 3.383480 0.000000 20 H 3.858844 2.140147 3.380925 4.288085 0.000000 21 H 1.084691 3.388904 2.148838 2.464302 4.943525 22 H 3.389534 1.083426 2.147107 4.944045 2.461680 23 H 2.147076 2.143583 1.082216 4.275942 4.273210 24 H 7.236264 6.842641 7.596969 6.021470 5.133971 25 H 7.402740 6.428694 7.440155 6.639161 4.477494 26 C 10.025172 9.501589 10.360079 8.697755 7.575737 27 C 9.276148 8.559695 9.481001 8.181072 6.642996 28 H 9.353724 7.588781 8.847790 9.346679 5.833283 29 H 9.375292 8.009001 9.211595 8.768336 5.875480 30 H 7.217944 6.488209 7.370074 6.335002 4.717885 31 H 11.093946 10.524781 11.408125 9.771924 8.574462 32 H 9.804207 9.545509 10.278765 8.305281 7.747089 33 H 9.805005 8.837339 9.868387 8.886746 6.840966 34 H 10.378761 9.525833 10.539089 9.259096 7.444961 35 H 10.213690 9.755258 10.595176 8.798286 7.812840 36 H 9.975730 8.193101 9.520500 9.799645 6.186956 37 H 7.988422 6.713932 7.754573 7.711532 5.101355 38 H 9.461384 8.848992 9.701535 8.359207 7.062014 39 O 4.952349 5.159355 5.577502 3.548031 4.037173 40 O 4.599316 5.205671 5.423525 2.890234 4.348995 41 C 5.495172 6.195025 6.381302 3.660731 5.287326 42 C 5.604943 6.377450 6.541487 3.646987 5.455301 43 H 5.137964 6.190978 6.157103 3.256634 5.643165 44 H 6.543932 7.138718 7.391806 4.735036 6.074312 45 H 5.802530 6.930025 6.893839 3.708805 6.269011 46 H 6.541358 7.074745 7.382057 4.666184 5.888412 21 22 23 24 25 21 H 0.000000 22 H 4.285058 0.000000 23 H 2.473781 2.472191 0.000000 24 H 8.067490 7.427819 8.635868 0.000000 25 H 8.364754 6.777866 8.421974 1.758941 0.000000 26 C 10.864848 9.988217 11.408328 2.933828 3.416465 27 C 10.161120 8.968821 10.490612 2.190727 2.213014 28 H 10.385682 7.384665 9.561008 7.296148 6.001486 29 H 10.406118 8.119491 10.140357 4.121791 2.780780 30 H 8.115012 6.924978 8.351261 4.660796 4.419438 31 H 11.934597 10.974691 12.448654 3.939173 4.287046 32 H 10.568775 10.134648 11.340928 2.825064 3.838891 33 H 10.743463 9.123869 10.844647 3.060916 2.428707 34 H 11.305786 9.874054 11.564213 4.077233 3.801338 35 H 11.040518 10.270754 11.660079 4.074075 4.492971 36 H 11.049551 8.021817 10.307583 6.284550 4.755805 37 H 8.931995 6.806088 8.553574 6.665284 5.875963 38 H 10.300006 9.277980 10.688992 2.432905 2.721203 39 O 5.677903 5.994562 6.628134 2.513822 3.498934 40 O 5.212137 6.139820 6.467656 4.285318 5.094192 41 C 6.019506 7.124849 7.412081 3.185964 4.577630 42 C 6.105592 7.328193 7.581957 3.925343 5.170122 43 H 5.502497 7.175789 7.123609 4.091997 5.430586 44 H 7.064464 8.022172 8.420752 2.861542 4.501388 45 H 6.122546 7.936487 7.880751 4.934219 6.246235 46 H 7.104246 7.958065 8.441409 3.679138 4.952480 26 27 28 29 30 26 C 0.000000 27 C 1.532560 0.000000 28 H 7.651276 7.252665 0.000000 29 H 3.805017 3.201599 4.277197 0.000000 30 H 5.433893 5.467590 4.290848 4.285668 0.000000 31 H 1.089742 2.187487 8.246139 4.280754 6.345582 32 H 1.093416 2.160519 8.388267 4.730508 5.668455 33 H 2.153696 1.093478 6.798256 2.554165 5.699919 34 H 2.170862 2.807059 5.972486 2.611062 4.459796 35 H 2.216305 3.427620 6.975443 4.123942 4.345150 36 H 6.224600 5.645188 2.471335 2.462877 4.946963 37 H 7.349757 7.189755 2.469880 4.946237 2.487252 38 H 2.188000 1.090035 8.203529 4.131883 6.403252 39 O 5.288943 4.701382 7.978331 5.959669 4.844292 40 O 6.421815 6.267292 7.735951 6.821714 3.941322 41 C 5.534714 5.284373 8.994180 6.910534 5.388389 42 C 5.850710 5.878636 8.615741 7.057589 4.626163 43 H 6.520144 6.198643 9.869254 7.888265 6.330206 44 H 4.873519 4.748409 9.352360 6.813247 5.761598 45 H 6.736368 6.861395 9.549762 8.126305 5.472263 46 H 5.109308 5.367818 8.264183 6.544355 4.142296 31 32 33 34 35 31 H 0.000000 32 H 1.761967 0.000000 33 H 2.465056 3.053490 0.000000 34 H 2.462933 3.061961 2.666553 0.000000 35 H 2.677417 2.473083 3.808896 1.770303 0.000000 36 H 6.635649 7.141588 4.927842 4.651264 6.114242 37 H 8.136885 7.812078 7.098201 5.903269 6.282735 38 H 2.597601 2.478289 1.758592 3.830406 4.308478 39 O 6.335436 4.928660 5.499774 6.190930 5.862096 40 O 7.497560 6.036271 7.013622 6.785774 6.103908 41 C 6.543858 4.915790 6.228898 6.640460 5.936222 42 C 6.880183 5.256134 6.775944 6.585828 5.660143 43 H 7.499316 5.859404 7.143872 7.712140 7.009810 44 H 5.811052 4.128269 5.774737 6.254047 5.470872 45 H 7.726005 6.045478 7.794483 7.526588 6.454583 46 H 6.109028 4.511513 6.261803 5.759469 4.684136 36 37 38 39 40 36 H 0.000000 37 H 4.280095 0.000000 38 H 6.519517 8.163353 0.000000 39 O 7.629220 6.808870 4.826864 0.000000 40 O 8.102173 5.903120 6.695596 2.486569 0.000000 41 C 8.716055 7.584339 5.352681 1.428047 2.383729 42 C 8.685365 6.877196 6.186733 2.394836 1.429506 43 H 9.640185 8.430571 6.143280 2.060767 2.898076 44 H 8.835238 8.071060 4.709794 2.061947 3.286725 45 H 9.731241 7.675515 7.115586 3.290678 2.057484 46 H 8.260558 6.545141 5.786826 2.897539 2.058706 41 42 43 44 45 41 C 0.000000 42 C 1.536727 0.000000 43 H 1.093924 2.184666 0.000000 44 H 1.091275 2.182627 1.776071 0.000000 45 H 2.182131 1.090649 2.380987 2.749260 0.000000 46 H 2.176935 1.089050 3.047689 2.380016 1.787663 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): 0.3103022 0.1451903 0.1144295 Leave Link 202 at Wed Mar 14 01:16:51 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 2254.4159714492 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033616213 Hartrees. Nuclear repulsion after empirical dispersion term = 2254.4126098280 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3744 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 5.77% GePol: Cavity surface area = 415.573 Ang**2 GePol: Cavity volume = 528.592 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090121119 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2254.4035977161 Hartrees. Leave Link 301 at Wed Mar 14 01:16:51 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= 50903 LenP2D= 108014. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.38D-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= 962 962 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 01:16:55 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 01:16:55 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000053 -0.000124 Rot= 1.000000 0.000006 -0.000021 -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= -1555.76687740861 Leave Link 401 at Wed Mar 14 01:17:05 2018, MaxMem= 3087007744 cpu: 113.8 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2689. Iteration 1 A*A^-1 deviation from orthogonality is 9.03D-15 for 3662 3191. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2450. Iteration 1 A^-1*A deviation from orthogonality is 7.44D-11 for 2792 2701. E= -1556.37889454208 DIIS: error= 2.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37889454208 IErMin= 1 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=2.58D-03 OVMax= 1.87D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 1.00D+00 E= -1556.37904633665 Delta-E= -0.000151794573 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37904633665 IErMin= 2 ErrMin= 5.81D-05 ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 1.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.105D+01 Coeff: -0.525D-01 0.105D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=3.06D-04 DE=-1.52D-04 OVMax= 1.21D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 1.07D+00 E= -1556.37905277451 Delta-E= -0.000006437859 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37905277451 IErMin= 2 ErrMin= 5.81D-05 ErrMax= 7.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 4.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-01 0.504D+00 0.554D+00 Coeff: -0.584D-01 0.504D+00 0.554D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.79D-04 DE=-6.44D-06 OVMax= 7.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 7.93D-01 E= -1556.37905653436 Delta-E= -0.000003759856 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37905653436 IErMin= 4 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 3.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-02-0.358D-01 0.150D+00 0.892D+00 Coeff: -0.685D-02-0.358D-01 0.150D+00 0.892D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=3.93D-05 DE=-3.76D-06 OVMax= 1.70D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.01D-07 CP: 1.00D+00 1.07D+00 9.25D-01 1.04D+00 E= -1556.37905679671 Delta-E= -0.000000262344 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37905679671 IErMin= 5 ErrMin= 3.86D-06 ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-03-0.484D-01 0.256D-01 0.360D+00 0.662D+00 Coeff: 0.962D-03-0.484D-01 0.256D-01 0.360D+00 0.662D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=1.76D-05 DE=-2.62D-07 OVMax= 3.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.07D+00 9.35D-01 1.11D+00 8.84D-01 E= -1556.37905682132 Delta-E= -0.000000024613 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37905682132 IErMin= 6 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.147D-01-0.906D-02 0.278D-01 0.253D+00 0.741D+00 Coeff: 0.122D-02-0.147D-01-0.906D-02 0.278D-01 0.253D+00 0.741D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.69D-08 MaxDP=5.15D-06 DE=-2.46D-08 OVMax= 1.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 1.07D+00 9.43D-01 1.12D+00 9.62D-01 CP: 9.99D-01 E= -1556.37905682397 Delta-E= -0.000000002651 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37905682397 IErMin= 7 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.168D-03-0.471D-02-0.200D-01 0.199D-01 0.195D+00 Coeff-Com: 0.810D+00 Coeff: 0.253D-03-0.168D-03-0.471D-02-0.200D-01 0.199D-01 0.195D+00 Coeff: 0.810D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.61D-06 DE=-2.65D-09 OVMax= 3.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.07D+00 9.43D-01 1.12D+00 9.78D-01 CP: 1.04D+00 9.93D-01 E= -1556.37905682417 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37905682417 IErMin= 7 ErrMin= 2.73D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-04 0.183D-02-0.142D-02-0.141D-01-0.217D-01 0.730D-02 Coeff-Com: 0.427D+00 0.601D+00 Coeff: -0.227D-04 0.183D-02-0.142D-02-0.141D-01-0.217D-01 0.730D-02 Coeff: 0.427D+00 0.601D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.50D-09 MaxDP=8.26D-07 DE=-1.93D-10 OVMax= 1.89D-06 Error on total polarization charges = 0.01629 SCF Done: E(RM062X) = -1556.37905682 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0036 KE= 1.550731558097D+03 PE=-8.167584827352D+03 EE= 2.806070614715D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.66 (included in total energy above) Leave Link 502 at Wed Mar 14 01:35:26 2018, MaxMem= 3087007744 cpu: 13129.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 01:35:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 863 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 0.51118297D+02 Leave Link 801 at Wed Mar 14 01:35:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 01:35:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 14 01:35:27 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 01:35:27 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 01:35:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50903 LenP2D= 108014. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 267 Leave Link 701 at Wed Mar 14 01:35:52 2018, MaxMem= 3087007744 cpu: 303.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 01:35:52 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 01:41:06 2018, MaxMem= 3087007744 cpu: 3763.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.38743886D+00 6.43234119D-01-1.03795561D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000156946 -0.000132433 -0.000016953 2 6 0.000036635 -0.000095044 0.000055683 3 6 0.000791622 -0.000560462 -0.001323927 4 6 0.000291282 -0.000126101 -0.000117594 5 6 0.000532753 0.000299457 -0.000924989 6 6 0.000620706 -0.000649168 -0.000476044 7 6 0.000058910 0.000114090 0.000228521 8 8 0.000089460 -0.000077287 -0.000085684 9 14 -0.000102711 0.000084227 0.000148551 10 1 -0.000037990 -0.000021394 -0.000044290 11 6 -0.000023122 0.000001104 -0.000282277 12 6 0.000040449 -0.000168418 -0.000075183 13 6 0.000478502 0.000157422 0.000039793 14 6 -0.000055385 -0.000350322 -0.000096375 15 6 0.001239643 0.000508864 0.000482964 16 6 -0.001084284 -0.000642016 -0.000564420 17 6 -0.000202303 0.000498365 -0.000334248 18 6 0.000043595 -0.000220013 0.000001456 19 1 -0.000019970 -0.000013472 0.000052205 20 1 -0.000476828 -0.000497174 -0.000038471 21 1 0.000973347 0.000846939 0.000118500 22 1 -0.000125212 -0.000439363 0.000144517 23 1 -0.000504949 0.000050968 -0.000131652 24 1 0.000247260 0.000172234 -0.000031843 25 1 -0.000073684 0.000073982 0.000001593 26 6 -0.000119566 0.000057255 -0.000238342 27 6 -0.000124315 0.000133587 -0.000275199 28 1 -0.000067520 0.000044391 0.000028720 29 1 -0.001093501 0.000610925 0.001517288 30 1 -0.000030614 0.000086857 -0.000174474 31 1 0.000017292 0.000006545 0.000049681 32 1 0.000005659 0.000060601 0.000037485 33 1 -0.000044070 -0.000222348 0.000109288 34 1 -0.000003597 0.000008065 0.000027360 35 1 0.000018869 -0.000050354 0.000216485 36 1 -0.000194848 -0.000341351 0.000279916 37 1 -0.000957260 0.000484530 0.001054283 38 1 -0.000025056 0.000026781 0.000095834 39 8 0.000037362 -0.000004756 0.000242687 40 8 -0.000087620 0.000092672 0.000085353 41 6 0.000271836 -0.000004269 0.000242152 42 6 -0.000065644 0.000065393 0.000170984 43 1 0.000058433 0.000134563 0.000021890 44 1 -0.000204090 0.000030882 -0.000063034 45 1 0.000043995 -0.000010611 -0.000051386 46 1 -0.000016522 -0.000024344 -0.000106801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517288 RMS 0.000380568 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 01:41:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 500 Point Number: 78 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.343823 -0.236810 0.576712 2 6 2.111534 1.554882 0.666070 3 6 2.813261 2.423381 -0.168284 4 6 1.195701 2.064512 1.580918 5 6 2.600636 3.790777 -0.085468 6 6 0.983647 3.434831 1.660966 7 6 1.684760 4.296125 0.829298 8 8 1.415428 -0.969040 1.481751 9 14 -1.495852 -0.816794 -0.029924 10 1 -0.590875 0.345824 -0.003506 11 6 4.116540 -0.598970 0.814217 12 6 2.296118 -0.742548 -1.178974 13 6 -3.121788 -0.213370 -0.699337 14 6 -4.290342 -0.968693 -0.564177 15 6 -3.203809 1.023293 -1.341188 16 6 -5.499845 -0.504758 -1.058508 17 6 -4.411337 1.494130 -1.839817 18 6 -5.559703 0.728545 -1.697992 19 1 -4.253951 -1.926293 -0.056413 20 1 -2.312734 1.636190 -1.444960 21 1 -6.398400 -1.102212 -0.948045 22 1 -4.456735 2.457953 -2.332560 23 1 -6.503229 1.093824 -2.082077 24 1 1.648063 -1.621833 -1.210380 25 1 1.845474 0.017692 -1.816071 26 6 4.434815 -1.609704 -0.293202 27 6 3.744353 -1.089278 -1.558572 28 1 1.517984 5.363949 0.890979 29 1 3.523382 2.035107 -0.895528 30 1 0.651314 1.376009 2.216347 31 1 5.508655 -1.729384 -0.434916 32 1 4.024876 -2.588040 -0.027929 33 1 4.263536 -0.191372 -1.904848 34 1 4.700007 0.314256 0.676690 35 1 4.287737 -0.969732 1.823590 36 1 3.144689 4.463532 -0.737080 37 1 0.269382 3.829003 2.369235 38 1 3.777952 -1.816324 -2.370023 39 8 -0.803029 -2.063567 -0.869324 40 8 -1.764881 -1.623721 1.381098 41 6 -0.844540 -3.258886 -0.089062 42 6 -1.032157 -2.851158 1.380662 43 1 -1.675843 -3.879436 -0.436225 44 1 0.086780 -3.810094 -0.229394 45 1 -1.605281 -3.600931 1.927365 46 1 -0.069779 -2.687752 1.863526 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.24734 NET REACTION COORDINATE UP TO THIS POINT = 20.67366 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. Point Number 79 in FORWARD 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 01:41:09 2018, MaxMem= 3087007744 cpu: 26.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.342952 -0.238218 0.574482 2 6 0 2.110914 1.553429 0.665677 3 6 0 2.808928 2.423072 -0.171126 4 6 0 1.198086 2.061930 1.582964 5 6 0 2.595231 3.790358 -0.089715 6 6 0 0.987890 3.432272 1.669499 7 6 0 1.684893 4.294674 0.834242 8 8 0 1.415760 -0.972035 1.479180 9 14 0 -1.496206 -0.815091 -0.025955 10 1 0 -0.592615 0.348484 0.000115 11 6 0 4.115407 -0.600849 0.809750 12 6 0 2.294382 -0.740520 -1.182245 13 6 0 -3.120483 -0.211582 -0.697457 14 6 0 -4.289214 -0.971104 -0.571528 15 6 0 -3.201573 1.028101 -1.334200 16 6 0 -5.497779 -0.508573 -1.070667 17 6 0 -4.409418 1.495241 -1.840589 18 6 0 -5.557594 0.725913 -1.707664 19 1 0 -4.253775 -1.931129 -0.067569 20 1 0 -2.311863 1.640438 -1.434979 21 1 0 -6.394191 -1.104700 -0.961983 22 1 0 -4.455653 2.458017 -2.333243 23 1 0 -6.501861 1.086632 -2.099781 24 1 0 1.646629 -1.619041 -1.216248 25 1 0 1.843460 0.021362 -1.817046 26 6 0 4.431662 -1.610251 -0.299413 27 6 0 3.741130 -1.088110 -1.563490 28 1 0 1.518656 5.362499 0.900010 29 1 0 3.519857 2.036138 -0.890028 30 1 0 0.654310 1.372935 2.216731 31 1 0 5.504971 -1.731027 -0.441724 32 1 0 4.020542 -2.588007 -0.035128 33 1 0 4.261596 -0.191585 -1.908756 34 1 0 4.699025 0.312378 0.673200 35 1 0 4.287262 -0.973475 1.818554 36 1 0 3.134894 4.462968 -0.745444 37 1 0 0.279848 3.825938 2.391551 38 1 0 3.772609 -1.814518 -2.375370 39 8 0 -0.801372 -2.062281 -0.862708 40 8 0 -1.767407 -1.620760 1.385250 41 6 0 -0.837802 -3.255867 -0.079708 42 6 0 -1.033278 -2.847146 1.388754 43 1 0 -1.663502 -3.882260 -0.428400 44 1 0 0.097389 -3.801023 -0.215364 45 1 0 -1.608049 -3.597308 1.933040 46 1 0 -0.073595 -2.682372 1.876134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808910 0.000000 3 C 2.802772 1.394182 0.000000 4 C 2.760151 1.390411 2.408748 0.000000 5 C 4.090748 2.410193 1.386277 2.781606 0.000000 6 C 4.062973 2.408089 2.778951 1.389067 2.409690 7 C 4.587770 2.779269 2.403563 2.404727 1.391671 8 O 1.488843 2.742808 4.023827 3.043534 5.151016 9 Si 3.928414 4.370304 5.388966 4.257356 6.160688 10 H 3.048224 3.033799 3.987949 2.940734 4.692219 11 C 1.824404 2.946127 3.437020 4.024800 4.733146 12 C 1.827773 2.951386 3.360868 4.086804 4.670437 13 C 5.609604 5.686907 6.509712 5.386949 7.003875 14 C 6.770235 6.990392 7.878095 6.629600 8.384464 15 C 5.999032 5.700702 6.278918 5.379187 6.540776 16 C 8.016026 8.072110 8.854666 7.647474 9.216284 17 C 7.377800 6.985663 7.466759 6.594388 7.576162 18 C 8.279877 8.069916 8.674099 7.632325 8.858732 19 H 6.840686 7.293083 8.297685 6.956405 8.924393 20 H 5.406901 4.897069 5.332199 4.648159 5.523718 21 H 8.913427 9.058242 9.887772 8.610864 10.272884 22 H 7.870551 7.275411 7.579585 6.889000 7.518212 23 H 9.334754 9.057900 9.601905 8.590868 9.700907 24 H 2.366063 3.717764 4.333809 4.646109 5.606293 25 H 2.456884 2.929620 3.067474 4.017523 4.213568 26 C 2.647428 4.040562 4.349416 5.242544 5.708154 27 C 2.692237 3.821586 3.890511 5.127377 5.223461 28 H 5.670402 3.861955 3.384134 3.385697 2.147137 29 H 2.950015 2.153682 1.082570 3.392193 2.138392 30 H 2.853824 2.135426 3.383346 1.082621 3.864039 31 H 3.641362 4.851145 4.959679 6.085651 6.251095 32 H 2.950838 4.614033 5.157269 5.675068 6.535903 33 H 3.138445 3.781298 3.459196 5.162899 4.684181 34 H 2.421566 2.870293 2.956414 4.018106 4.135739 35 H 2.422532 3.528577 4.204858 4.337303 5.403569 36 H 4.946769 3.391934 2.144125 3.864931 1.083338 37 H 4.906680 3.390537 3.864142 2.146788 3.393958 38 H 3.637343 4.832418 4.872837 6.109290 6.166447 39 O 3.908899 4.887814 5.799219 5.195022 6.810860 40 O 4.411782 5.063066 6.302201 4.732383 7.105514 41 C 4.432986 5.690330 6.749619 5.931971 7.838054 42 C 4.343786 5.456541 6.706040 5.395900 7.707685 43 H 5.507857 6.707454 7.734730 6.896932 8.781832 44 H 4.284856 5.787977 6.789239 6.230549 7.992751 45 H 5.360930 6.478193 7.757717 6.326446 8.737088 46 H 3.675308 4.917245 6.210135 4.920521 7.272099 6 7 8 9 10 6 C 0.000000 7 C 1.388239 0.000000 8 O 4.429133 5.312872 0.000000 9 Si 5.204362 6.080216 3.281708 0.000000 10 H 3.846373 4.631979 2.822229 1.473453 0.000000 11 C 5.175577 5.465725 2.806067 5.677544 4.870546 12 C 5.220303 5.458102 2.812252 3.963726 3.304339 13 C 5.979873 6.763437 5.088570 1.858337 2.681492 14 C 7.229090 8.086690 6.062354 2.850068 3.966476 15 C 5.688044 6.264997 5.765017 2.831455 3.008145 16 C 8.068623 8.848200 7.383329 4.147044 5.093305 17 C 6.723372 7.220261 7.144300 4.137310 4.389900 18 C 7.846844 8.464689 7.852813 4.658081 5.264027 19 H 7.697956 8.651108 5.954488 2.975141 4.313387 20 H 4.872045 5.307391 5.404860 2.946229 2.585431 21 H 9.055602 9.881865 8.183656 4.995026 6.057694 22 H 6.826659 7.149306 7.795725 4.979472 4.981742 23 H 8.706657 9.269464 8.929491 5.742290 6.314556 24 H 5.854677 6.259234 2.781592 3.455509 3.219458 25 H 4.952000 5.031468 3.469132 3.880854 3.056721 26 C 6.415857 6.610451 3.558985 5.987209 5.400900 27 C 6.202129 6.241122 3.831274 5.465184 4.825972 28 H 2.144669 1.082686 6.361788 6.936095 5.514310 29 H 3.861506 3.382483 4.369150 5.834125 4.533537 30 H 2.156758 3.392630 2.573456 3.800239 2.741844 31 H 7.177809 7.247770 4.581221 7.073067 6.457565 32 H 6.953165 7.319998 3.418974 5.794637 5.468587 33 H 6.054206 5.855763 4.492883 6.089826 5.243933 34 H 4.949634 4.996961 3.616511 6.335684 5.334398 35 H 5.506240 5.957734 2.891488 6.072545 5.372848 36 H 3.391742 2.150868 6.119121 7.058517 5.601710 37 H 1.085198 2.149204 5.014306 5.526106 4.309622 38 H 7.186406 7.209882 4.595875 5.854828 5.420026 39 O 6.309013 7.033636 3.404225 1.654821 2.569014 40 O 5.762429 6.871270 3.249958 1.647468 2.678929 41 C 7.150110 8.013112 3.567151 2.528591 3.613563 42 C 6.602653 7.661693 3.085775 2.518919 3.512059 43 H 8.058129 8.925709 4.646518 3.097980 4.385160 44 H 7.527700 8.316379 3.551445 3.389869 4.212001 45 H 7.498222 8.621729 4.030070 3.404541 4.509610 46 H 6.209534 7.270282 2.302391 3.021341 3.602072 11 12 13 14 15 11 C 0.000000 12 C 2.702534 0.000000 13 C 7.401440 5.462193 0.000000 14 C 8.525414 6.615881 1.399522 0.000000 15 C 7.796679 5.775520 1.396005 2.400302 0.000000 16 C 9.795808 7.796411 2.424671 1.386977 2.775496 17 C 9.170089 7.097392 2.425149 2.776296 1.390517 18 C 10.082888 8.005000 2.799808 2.404051 2.404501 19 H 8.519539 6.748216 2.153590 1.084840 3.386521 20 H 7.167425 5.191370 2.151228 3.387567 1.084757 21 H 10.669797 8.698991 3.403645 2.145048 3.857485 22 H 9.627988 7.557672 3.403709 3.858783 2.148363 23 H 11.137296 9.030739 3.884017 3.386096 3.388428 24 H 3.352052 1.092035 4.997543 6.005807 5.525064 25 H 3.528308 1.089389 5.093964 6.336086 5.167110 26 C 1.532695 2.470585 7.690878 8.748499 8.142356 27 C 2.451485 1.535984 6.971373 8.092224 7.261684 28 H 6.504828 6.494950 7.425893 8.718446 6.786698 29 H 3.193372 3.049099 7.013091 8.374158 6.811098 30 H 4.225472 4.325456 5.025161 6.140630 5.253176 31 H 2.185035 3.440547 8.761996 9.824479 9.176776 32 H 2.161392 2.776458 7.555152 8.482579 8.180634 33 H 2.753025 2.167736 7.480825 8.689774 7.583973 34 H 1.092355 3.214589 7.956001 9.164339 8.182993 35 H 1.089068 3.609797 7.860374 8.903283 8.368323 36 H 5.387233 5.289002 7.809191 9.201998 7.231581 37 H 6.067129 6.138641 6.116028 7.257257 5.816305 38 H 3.425711 2.182240 7.273205 8.304106 7.602877 39 O 5.395148 3.381250 2.971645 3.666128 3.941286 40 O 5.998244 4.885180 2.855567 3.257382 4.058165 41 C 5.689863 4.165710 3.854856 4.168245 5.051093 42 C 5.647128 4.703321 3.956627 4.238320 5.208985 43 H 6.759916 5.109174 3.958417 3.922968 5.224728 44 H 5.237981 3.889514 4.844708 5.232358 5.954442 45 H 6.557324 5.752843 4.546440 4.512035 5.882906 46 H 4.797672 4.328024 4.691663 5.166326 5.818771 16 17 18 19 20 16 C 0.000000 17 C 2.406778 0.000000 18 C 1.390431 1.388468 0.000000 19 H 2.139490 3.861066 3.383745 0.000000 20 H 3.860185 2.141340 3.383117 4.289163 0.000000 21 H 1.082005 3.386881 2.146411 2.462588 4.942156 22 H 3.388330 1.082489 2.146114 4.943544 2.463970 23 H 2.147541 2.147664 1.084211 4.276758 4.278405 24 H 7.231660 6.838439 7.592175 6.019271 5.132417 25 H 7.398088 6.424278 7.435318 6.636954 4.475945 26 C 10.020096 9.496525 10.355002 8.694454 7.571764 27 C 9.270177 8.554643 9.475111 8.177222 6.640799 28 H 9.358602 7.590035 8.852751 9.351694 5.829133 29 H 9.371550 8.004345 9.207895 8.766128 5.870478 30 H 7.224629 6.489849 7.376128 6.342252 4.712189 31 H 11.088304 10.519541 11.402610 9.767966 8.570661 32 H 9.797695 9.539226 10.272300 8.300414 7.742008 33 H 9.800423 8.833828 9.864012 8.884117 6.840405 34 H 10.377373 9.522712 10.537446 9.259303 7.440478 35 H 10.213265 9.752750 10.594495 8.799084 7.808103 36 H 9.967198 8.180672 9.510562 9.794714 6.173273 37 H 8.009739 6.732932 7.777496 7.729478 5.112310 38 H 9.452398 8.842288 9.692900 8.352388 7.059876 39 O 4.951111 5.160447 5.577601 3.545213 4.039703 40 O 4.602626 5.205354 5.425726 2.896383 4.345749 41 C 5.499546 6.199207 6.386020 3.663870 5.289935 42 C 5.607981 6.378346 6.544004 3.651242 5.454049 43 H 5.147423 6.200956 6.167312 3.262917 5.650997 44 H 6.548105 7.141643 7.395873 4.738246 6.074656 45 H 5.804528 6.929790 6.895207 3.711935 6.266808 46 H 6.544525 7.075721 7.384731 4.670787 5.887274 21 22 23 24 25 21 H 0.000000 22 H 4.281499 0.000000 23 H 2.471460 2.474302 0.000000 24 H 8.061264 7.423471 8.631291 0.000000 25 H 8.358112 6.773667 8.417786 1.758017 0.000000 26 C 10.857885 9.983568 11.404229 2.932077 3.415284 27 C 10.153168 8.964083 10.485036 2.188470 2.212775 28 H 10.387725 7.387985 9.571337 7.296357 6.001303 29 H 10.399922 8.116010 10.139029 4.120162 2.780106 30 H 8.119376 6.927581 8.362119 4.660683 4.417260 31 H 11.926987 10.969958 12.443970 3.936907 4.285913 32 H 10.560584 10.128651 11.335199 2.823014 3.837151 33 H 10.736664 9.120911 10.840773 3.058636 2.429227 34 H 11.302273 9.871707 11.564980 4.076459 3.800036 35 H 11.038209 10.268940 11.662014 4.074277 4.492156 36 H 11.038536 8.009828 10.300530 6.279127 4.748052 37 H 8.949870 6.827874 8.582974 6.673238 5.884894 38 H 10.289087 9.271495 10.679764 2.429314 2.720992 39 O 5.675072 5.995777 6.628845 2.512799 3.499638 40 O 5.213726 6.139240 6.472284 4.292253 5.098002 41 C 6.023237 7.128515 7.417517 3.184858 4.576870 42 C 6.107493 7.328756 7.586164 3.933977 5.175047 43 H 5.511712 7.184960 7.133942 4.086543 5.428203 44 H 7.068819 8.024411 8.425574 2.857089 4.497197 45 H 6.123839 7.935804 7.883676 4.942113 6.250666 46 H 7.105905 7.958950 8.446058 3.694953 4.962344 26 27 28 29 30 26 C 0.000000 27 C 1.532109 0.000000 28 H 7.651370 7.253866 0.000000 29 H 3.804782 3.203660 4.274777 0.000000 30 H 5.431277 5.465828 4.289227 4.278218 0.000000 31 H 1.089418 2.186970 8.246761 4.281727 6.342782 32 H 1.093102 2.159550 8.387161 4.729086 5.664932 33 H 2.152096 1.092634 6.801525 2.559440 5.699113 34 H 2.171166 2.807439 5.972429 2.608729 4.457241 35 H 2.216331 3.427773 6.975203 4.121055 4.343101 36 H 6.226118 5.643686 2.475661 2.461424 4.947331 37 H 7.350578 7.195186 2.473936 4.946697 2.487570 38 H 2.187618 1.089866 8.204754 4.134933 6.400862 39 O 5.282639 4.698343 7.976030 5.955737 4.837630 40 O 6.423913 6.270787 7.733019 6.819454 3.939326 41 C 5.524815 5.278958 8.988269 6.902980 5.378275 42 C 5.851956 5.882595 8.611011 7.054810 4.619804 43 H 6.506127 6.189164 9.866934 7.880847 6.323452 44 H 4.857208 4.738585 9.339925 6.800067 5.744136 45 H 6.738720 6.865530 9.545762 8.124090 5.468278 46 H 5.116619 5.378180 8.258815 6.544378 4.134171 31 32 33 34 35 31 H 0.000000 32 H 1.761608 0.000000 33 H 2.463340 3.051463 0.000000 34 H 2.463353 3.061748 2.666800 0.000000 35 H 2.676856 2.472649 3.808523 1.770537 0.000000 36 H 6.638908 7.141791 4.928248 4.656872 6.120208 37 H 8.136905 7.811547 7.105453 5.901438 6.278699 38 H 2.597506 2.477194 1.758052 3.830889 4.308274 39 O 6.329053 4.920582 5.497942 6.184851 5.853961 40 O 7.499165 6.037665 7.017257 6.786663 6.104569 41 C 6.533526 4.904237 6.224075 6.629910 5.922753 42 C 6.880775 5.256966 6.779474 6.584369 5.657166 43 H 7.484316 5.842783 7.135778 7.700017 6.994386 44 H 5.794659 4.110356 5.765088 6.235758 5.448569 45 H 7.727714 6.047595 7.798146 7.526754 6.453859 46 H 6.115385 4.519269 6.270829 5.761379 4.684093 36 37 38 39 40 36 H 0.000000 37 H 4.289270 0.000000 38 H 6.516914 8.169312 0.000000 39 O 7.621471 6.813983 4.823985 0.000000 40 O 8.098405 5.905118 6.698625 2.486258 0.000000 41 C 8.706661 7.583418 5.348219 1.427958 2.384080 42 C 8.681373 6.874588 6.191243 2.395594 1.429329 43 H 9.631613 8.434753 6.133315 2.060149 2.900776 44 H 8.820486 8.062248 4.703092 2.061564 3.285266 45 H 9.728198 7.673263 7.119846 3.289869 2.057234 46 H 8.259719 6.538247 5.798426 2.900935 2.058394 41 42 43 44 45 41 C 0.000000 42 C 1.536763 0.000000 43 H 1.093497 2.184191 0.000000 44 H 1.090954 2.182082 1.775590 0.000000 45 H 2.181975 1.090574 2.379217 2.750574 0.000000 46 H 2.176747 1.088890 3.046049 2.378021 1.787426 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): 0.3102101 0.1452457 0.1145351 Leave Link 202 at Wed Mar 14 01:41:10 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 2254.6789539754 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033632755 Hartrees. Nuclear repulsion after empirical dispersion term = 2254.6755906999 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3744 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 5.85% GePol: Cavity surface area = 415.555 Ang**2 GePol: Cavity volume = 528.558 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090057439 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2254.6665849559 Hartrees. Leave Link 301 at Wed Mar 14 01:41:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50914 LenP2D= 108031. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.39D-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= 962 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 01:41:13 2018, MaxMem= 3087007744 cpu: 39.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 01:41:14 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000019 0.000013 0.000015 Rot= 1.000000 -0.000018 -0.000001 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1555.76652714932 Leave Link 401 at Wed Mar 14 01:41:23 2018, MaxMem= 3087007744 cpu: 113.3 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 163. Iteration 1 A*A^-1 deviation from orthogonality is 7.21D-15 for 2290 1182. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 163. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-11 for 2724 2700. E= -1556.37887190386 DIIS: error= 3.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37887190386 IErMin= 1 ErrMin= 3.18D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=5.48D-05 MaxDP=3.03D-03 OVMax= 2.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.48D-05 CP: 1.00D+00 E= -1556.37906325002 Delta-E= -0.000191346154 Rises=F Damp=F DIIS: error= 9.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37906325002 IErMin= 2 ErrMin= 9.14D-05 ErrMax= 9.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 1.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.106D+01 Coeff: -0.623D-01 0.106D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=2.84D-04 DE=-1.91D-04 OVMax= 1.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 1.07D+00 E= -1556.37907247649 Delta-E= -0.000009226471 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37907247649 IErMin= 3 ErrMin= 8.48D-05 ErrMax= 8.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-06 BMatP= 6.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-01 0.500D+00 0.563D+00 Coeff: -0.632D-01 0.500D+00 0.563D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.63D-04 DE=-9.23D-06 OVMax= 8.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.07D+00 8.13D-01 E= -1556.37907681110 Delta-E= -0.000004334615 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37907681110 IErMin= 4 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 4.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02-0.470D-01 0.144D+00 0.908D+00 Coeff: -0.540D-02-0.470D-01 0.144D+00 0.908D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=8.88D-07 MaxDP=4.62D-05 DE=-4.33D-06 OVMax= 1.89D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.86D-07 CP: 1.00D+00 1.07D+00 9.53D-01 1.04D+00 E= -1556.37907713347 Delta-E= -0.000000322368 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37907713347 IErMin= 5 ErrMin= 6.86D-06 ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-08 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.616D-01 0.282D-01 0.442D+00 0.589D+00 Coeff: 0.213D-02-0.616D-01 0.282D-01 0.442D+00 0.589D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=2.25D-05 DE=-3.22D-07 OVMax= 5.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.07D+00 9.64D-01 1.11D+00 8.35D-01 E= -1556.37907718648 Delta-E= -0.000000053014 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37907718648 IErMin= 6 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 4.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.158D-01-0.834D-02 0.412D-01 0.196D+00 0.785D+00 Coeff: 0.138D-02-0.158D-01-0.834D-02 0.412D-01 0.196D+00 0.785D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=9.52D-06 DE=-5.30D-08 OVMax= 1.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.45D-08 CP: 1.00D+00 1.07D+00 9.70D-01 1.13D+00 8.88D-01 CP: 9.95D-01 E= -1556.37907718981 Delta-E= -0.000000003326 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37907718981 IErMin= 7 ErrMin= 6.28D-07 ErrMax= 6.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.177D-02-0.689D-02-0.215D-01 0.424D-01 0.375D+00 Coeff-Com: 0.612D+00 Coeff: 0.466D-03-0.177D-02-0.689D-02-0.215D-01 0.424D-01 0.375D+00 Coeff: 0.612D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=5.93D-06 DE=-3.33D-09 OVMax= 4.91D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.07D+00 9.71D-01 1.13D+00 9.08D-01 CP: 1.05D+00 7.23D-01 E= -1556.37907719018 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37907719018 IErMin= 8 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 4.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-04 0.221D-02-0.174D-02-0.172D-01-0.164D-01 0.214D-01 Coeff-Com: 0.273D+00 0.739D+00 Coeff: -0.437D-04 0.221D-02-0.174D-02-0.172D-01-0.164D-01 0.214D-01 Coeff: 0.273D+00 0.739D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.54D-06 DE=-3.67D-10 OVMax= 3.57D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.60D-09 CP: 1.00D+00 1.07D+00 9.71D-01 1.13D+00 9.11D-01 CP: 1.07D+00 8.37D-01 9.45D-01 E= -1556.37907719019 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1556.37907719019 IErMin= 9 ErrMin= 7.59D-08 ErrMax= 7.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 6.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-04 0.957D-03-0.299D-04-0.424D-02-0.936D-02-0.274D-01 Coeff-Com: 0.456D-01 0.279D+00 0.715D+00 Coeff: -0.563D-04 0.957D-03-0.299D-04-0.424D-02-0.936D-02-0.274D-01 Coeff: 0.456D-01 0.279D+00 0.715D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=3.13D-07 DE=-1.23D-11 OVMax= 1.46D-06 Error on total polarization charges = 0.01630 SCF Done: E(RM062X) = -1556.37907719 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0036 KE= 1.550727827946D+03 PE=-8.168107522631D+03 EE= 2.806334032538D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.65 (included in total energy above) Leave Link 502 at Wed Mar 14 02:01:41 2018, MaxMem= 3087007744 cpu: 14535.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 02:01:41 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 0.50560015D+02 Leave Link 801 at Wed Mar 14 02:01:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 02:01:41 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 02:01:42 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 02:01:42 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 02:01:42 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= 50914 LenP2D= 108031. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 266 Leave Link 701 at Wed Mar 14 02:02:07 2018, MaxMem= 3087007744 cpu: 301.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 02:02:07 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 Wed Mar 14 02:07:22 2018, MaxMem= 3087007744 cpu: 3764.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39188876D+00 6.41634899D-01-1.03691312D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000050436 -0.000006600 -0.000275313 2 6 0.000000190 0.000167591 -0.000299261 3 6 -0.000953733 0.000528688 0.001257564 4 6 0.000045698 0.000226391 0.000143028 5 6 -0.000608732 0.000380416 0.000589079 6 6 -0.000403161 0.000682743 0.000960063 7 6 0.000226083 -0.000258552 -0.000342038 8 8 -0.000071482 -0.000093328 0.000013960 9 14 -0.000003644 0.000047039 0.000283858 10 1 0.000043646 -0.000003220 0.000009556 11 6 0.000029307 -0.000066517 -0.000133290 12 6 -0.000153683 0.000125778 -0.000030221 13 6 -0.000637670 -0.000205268 -0.000100938 14 6 0.000432460 0.000309255 -0.000226529 15 6 -0.001342414 -0.000651069 -0.000289437 16 6 0.000823348 0.000284320 -0.000121435 17 6 0.000001277 -0.000525628 0.000317151 18 6 0.000070644 0.000385636 -0.000570989 19 1 0.000088070 0.000233367 -0.000005102 20 1 0.000296455 0.000315710 0.000044625 21 1 -0.000463588 -0.000350809 0.000035956 22 1 -0.000019542 0.000193338 -0.000080658 23 1 0.000819164 -0.000061157 0.000443831 24 1 -0.000110836 -0.000153053 0.000054597 25 1 -0.000057844 0.000126598 -0.000055961 26 6 -0.000059443 0.000022684 -0.000086156 27 6 -0.000058038 -0.000056140 -0.000172271 28 1 0.000055741 -0.000027410 -0.000077273 29 1 0.001032332 -0.000601539 -0.001394216 30 1 -0.000248729 -0.000357742 0.000371267 31 1 0.000227302 -0.000042620 0.000017161 32 1 -0.000024932 -0.000146711 0.000124323 33 1 0.000137212 0.000252701 -0.000134188 34 1 0.000041123 0.000014612 0.000011227 35 1 0.000022011 0.000009730 0.000085183 36 1 -0.000276478 -0.000345923 0.000534548 37 1 0.001042196 -0.000566047 -0.001489345 38 1 0.000045325 -0.000040116 0.000015289 39 8 0.000021626 0.000033794 0.000214741 40 8 -0.000078601 0.000134049 0.000157453 41 6 0.000241107 0.000133919 0.000255264 42 6 -0.000024597 0.000136139 0.000241901 43 1 -0.000125909 -0.000011294 -0.000095954 44 1 -0.000009303 -0.000080147 -0.000098064 45 1 0.000011978 -0.000045959 -0.000027079 46 1 0.000028501 -0.000047655 -0.000075904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489345 RMS 0.000386258 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 02:07:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 2.342952 -0.238218 0.574482 2 6 2.110914 1.553429 0.665677 3 6 2.808928 2.423072 -0.171126 4 6 1.198086 2.061930 1.582964 5 6 2.595231 3.790358 -0.089715 6 6 0.987890 3.432272 1.669499 7 6 1.684893 4.294674 0.834242 8 8 1.415760 -0.972035 1.479180 9 14 -1.496206 -0.815091 -0.025955 10 1 -0.592615 0.348484 0.000115 11 6 4.115407 -0.600849 0.809750 12 6 2.294382 -0.740520 -1.182245 13 6 -3.120483 -0.211582 -0.697457 14 6 -4.289214 -0.971104 -0.571528 15 6 -3.201573 1.028101 -1.334200 16 6 -5.497779 -0.508573 -1.070667 17 6 -4.409418 1.495241 -1.840589 18 6 -5.557594 0.725913 -1.707664 19 1 -4.253775 -1.931129 -0.067569 20 1 -2.311863 1.640438 -1.434979 21 1 -6.394191 -1.104700 -0.961983 22 1 -4.455653 2.458017 -2.333243 23 1 -6.501861 1.086632 -2.099781 24 1 1.646629 -1.619041 -1.216248 25 1 1.843460 0.021362 -1.817046 26 6 4.431662 -1.610251 -0.299413 27 6 3.741130 -1.088110 -1.563490 28 1 1.518656 5.362499 0.900010 29 1 3.519857 2.036138 -0.890028 30 1 0.654310 1.372935 2.216731 31 1 5.504971 -1.731027 -0.441724 32 1 4.020542 -2.588007 -0.035128 33 1 4.261596 -0.191585 -1.908756 34 1 4.699025 0.312378 0.673200 35 1 4.287262 -0.973475 1.818554 36 1 3.134894 4.462968 -0.745444 37 1 0.279848 3.825938 2.391551 38 1 3.772609 -1.814518 -2.375370 39 8 -0.801372 -2.062281 -0.862708 40 8 -1.767407 -1.620760 1.385250 41 6 -0.837802 -3.255867 -0.079708 42 6 -1.033278 -2.847146 1.388754 43 1 -1.663502 -3.882260 -0.428400 44 1 0.097389 -3.801023 -0.215364 45 1 -1.608049 -3.597308 1.933040 46 1 -0.073595 -2.682372 1.876134 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.24822 NET REACTION COORDINATE UP TO THIS POINT = 20.92188 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. Point Number 80 in FORWARD 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 02:07:24 2018, MaxMem= 3087007744 cpu: 10.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.342380 -0.239773 0.571945 2 6 0 2.109922 1.551693 0.665983 3 6 0 2.805397 2.421980 -0.171245 4 6 0 1.200969 2.059294 1.588796 5 6 0 2.593192 3.789215 -0.084289 6 6 0 0.990419 3.429481 1.674095 7 6 0 1.684912 4.292659 0.838540 8 8 0 1.416737 -0.974742 1.477556 9 14 0 -1.497142 -0.812721 -0.021305 10 1 0 -0.595566 0.352729 0.008262 11 6 0 4.115935 -0.602898 0.803374 12 6 0 2.291007 -0.737850 -1.185902 13 6 0 -3.120564 -0.212857 -0.700375 14 6 0 -4.287414 -0.972396 -0.577657 15 6 0 -3.202567 1.026124 -1.337064 16 6 0 -5.494736 -0.510407 -1.079584 17 6 0 -4.408186 1.494055 -1.844787 18 6 0 -5.554572 0.724753 -1.714867 19 1 0 -4.251584 -1.932071 -0.074270 20 1 0 -2.312898 1.642109 -1.430958 21 1 0 -6.391297 -1.109103 -0.976370 22 1 0 -4.454206 2.457885 -2.335849 23 1 0 -6.496293 1.087586 -2.105341 24 1 0 1.642607 -1.615857 -1.221504 25 1 0 1.838910 0.027100 -1.817026 26 6 0 4.430707 -1.610121 -0.308421 27 6 0 3.737298 -1.085816 -1.570816 28 1 0 1.518891 5.360350 0.905434 29 1 0 3.510830 2.035186 -0.902510 30 1 0 0.660952 1.368816 2.226985 31 1 0 5.504303 -1.730169 -0.453685 32 1 0 4.020773 -2.589034 -0.044886 33 1 0 4.257461 -0.189137 -1.917533 34 1 0 4.699014 0.310802 0.666892 35 1 0 4.290537 -0.977494 1.811376 36 1 0 3.133427 4.461846 -0.735137 37 1 0 0.281815 3.822015 2.388798 38 1 0 3.766029 -1.811704 -2.383284 39 8 0 -0.798952 -2.060052 -0.854785 40 8 0 -1.770493 -1.616356 1.390625 41 6 0 -0.831927 -3.251958 -0.069200 42 6 0 -1.035285 -2.842069 1.398218 43 1 0 -1.652889 -3.883268 -0.420253 44 1 0 0.106907 -3.792188 -0.199899 45 1 0 -1.612160 -3.592466 1.940077 46 1 0 -0.078203 -2.676391 1.890299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808931 0.000000 3 C 2.802079 1.393570 0.000000 4 C 2.760889 1.391200 2.409040 0.000000 5 C 4.089779 2.408934 1.386335 2.780310 0.000000 6 C 4.062753 2.407419 2.777496 1.388892 2.406284 7 C 4.587622 2.779083 2.403038 2.405204 1.389259 8 O 1.489002 2.742632 4.023014 3.043731 5.149630 9 Si 3.927104 4.367348 5.384944 4.256841 6.157322 10 H 3.049643 3.031464 3.985044 2.939046 4.688942 11 C 1.825080 2.947071 3.437627 4.025069 4.732584 12 C 1.827771 2.950302 3.358371 4.087927 4.668960 13 C 5.609214 5.686700 6.506871 5.392460 7.003081 14 C 6.768492 6.988818 7.873686 6.633778 8.382069 15 C 5.999437 5.701839 6.277196 5.386950 6.541785 16 C 8.013812 8.070321 8.849644 7.652195 9.213682 17 C 7.376780 6.985200 7.463080 6.600879 7.575381 18 C 8.277781 8.068255 8.669050 7.637573 8.856397 19 H 6.838262 7.290634 8.292656 6.958959 8.920996 20 H 5.405989 4.895577 5.328417 4.651905 5.522074 21 H 8.912359 9.058029 9.884127 8.617501 10.271825 22 H 7.869320 7.274610 7.575529 6.895123 7.517165 23 H 9.330160 9.053318 9.593893 8.592945 9.695472 24 H 2.366379 3.716768 4.331196 4.647533 5.604612 25 H 2.455990 2.926289 3.062375 4.017014 4.210086 26 C 2.648398 4.041359 4.349517 5.243591 5.707849 27 C 2.693141 3.822051 3.889971 5.129115 5.223473 28 H 5.670161 3.861673 3.383541 3.386005 2.145259 29 H 2.952072 2.157887 1.087195 3.397446 2.142000 30 H 2.855506 2.137682 3.385160 1.084280 3.864437 31 H 3.642932 4.852432 4.960263 6.086907 6.250970 32 H 2.952374 4.615443 5.157846 5.676897 6.536177 33 H 3.141274 3.783777 3.460628 5.166423 4.685922 34 H 2.421956 2.871099 2.957251 4.017890 4.134987 35 H 2.423992 3.530410 4.206287 4.337862 5.403337 36 H 4.943626 3.388169 2.141642 3.860999 1.080689 37 H 4.903570 3.385916 3.857769 2.142903 3.385217 38 H 3.637461 4.832511 4.872372 6.110775 6.166946 39 O 3.900890 4.880470 5.791993 5.190355 6.805456 40 O 4.413722 5.061547 6.299712 4.730672 7.101923 41 C 4.422732 5.680672 6.740484 5.923767 7.830057 42 C 4.343189 5.452856 6.702557 5.390780 7.703091 43 H 5.497425 6.699064 7.726220 6.891648 8.775481 44 H 4.267638 5.772251 6.774847 6.215805 7.979514 45 H 5.361970 6.476078 7.755389 6.322933 8.733399 46 H 3.678911 4.915642 6.209549 4.914661 7.269072 6 7 8 9 10 6 C 0.000000 7 C 1.387642 0.000000 8 O 4.429171 5.312793 0.000000 9 Si 5.201790 6.076982 3.280782 0.000000 10 H 3.841452 4.627417 2.823184 1.473767 0.000000 11 C 5.175625 5.466040 2.806859 5.677214 4.872747 12 C 5.218981 5.456349 2.813268 3.963832 3.308730 13 C 5.983721 6.764653 5.090280 1.859159 2.682847 14 C 7.232042 8.086723 6.063105 2.849674 3.965980 15 C 5.694237 6.268250 5.767454 2.832146 3.009954 16 C 8.072342 8.848502 7.383971 4.146336 5.092179 17 C 6.728546 7.222068 7.145814 4.137690 4.390044 18 C 7.850957 8.465221 7.853598 4.657759 5.263014 19 H 7.699456 8.649998 5.954369 2.973667 4.312029 20 H 4.873188 5.306461 5.405326 2.945976 2.585167 21 H 9.061647 9.884235 8.185671 4.995273 6.057802 22 H 6.831368 7.150658 7.796984 4.979780 4.981530 23 H 8.707437 9.266663 8.927844 5.739850 6.310778 24 H 5.853656 6.257486 2.783339 3.455941 3.224449 25 H 4.948137 5.027001 3.469321 3.880613 3.060128 26 C 6.415883 6.610426 3.560539 5.988128 5.405228 27 C 6.201831 6.240615 3.832743 5.465797 4.830798 28 H 2.144382 1.082590 6.361693 6.932684 5.509275 29 H 3.864638 3.385471 4.371453 5.828111 4.530193 30 H 2.158837 3.394869 2.573930 3.804114 2.744814 31 H 7.178063 7.247899 4.583509 7.074525 6.462218 32 H 6.954169 7.320819 3.421224 5.796830 5.474247 33 H 6.055391 5.856658 4.495945 6.090977 5.249207 34 H 4.949171 4.996945 3.617062 6.334687 5.335552 35 H 5.507364 5.959044 2.893124 6.073145 5.375380 36 H 3.385655 2.145525 6.115515 7.054983 5.598471 37 H 1.080279 2.143242 5.012712 5.518520 4.297987 38 H 7.185844 7.209330 4.596278 5.854732 5.424737 39 O 6.303337 7.028077 3.395143 1.654688 2.570550 40 O 5.758772 6.867392 3.252332 1.647451 2.677438 41 C 7.141544 8.004981 3.554527 2.528771 3.613258 42 C 6.596357 7.656178 3.083118 2.519248 3.511704 43 H 8.052929 8.920272 4.635063 3.100269 4.386938 44 H 7.512986 8.302602 3.530937 3.388523 4.209172 45 H 7.493457 8.617381 4.029966 3.404001 4.508873 46 H 6.202449 7.265152 2.302349 3.023389 3.603512 11 12 13 14 15 11 C 0.000000 12 C 2.702923 0.000000 13 C 7.401372 5.458613 0.000000 14 C 8.524086 6.610642 1.397676 0.000000 15 C 7.797157 5.771812 1.395411 2.397430 0.000000 16 C 9.793829 7.789790 2.422608 1.386719 2.771509 17 C 9.169002 7.091877 2.425118 2.775533 1.389337 18 C 10.080818 7.998257 2.798696 2.404007 2.401142 19 H 8.517766 6.742951 2.151025 1.084278 3.383193 20 H 7.166742 5.188468 2.151040 3.385627 1.086170 21 H 10.668911 8.692764 3.402518 2.145691 3.854516 22 H 9.626548 7.552020 3.403857 3.858223 2.148048 23 H 11.132733 9.021875 3.880802 3.384743 3.382699 24 H 3.353143 1.092056 4.992773 5.999477 5.519885 25 H 3.528206 1.089889 5.089290 6.329840 5.161870 26 C 1.532863 2.471669 7.689452 8.745560 8.140932 27 C 2.452214 1.536554 6.967783 8.086732 7.257869 28 H 6.505027 6.492911 7.427233 8.718738 6.790175 29 H 3.199325 3.042697 7.004994 8.364429 6.802701 30 H 4.225072 4.329309 5.036963 6.150904 5.267511 31 H 2.185978 3.441818 8.760789 9.821777 9.175353 32 H 2.161790 2.778649 7.554772 8.480763 8.180204 33 H 2.755823 2.168712 7.477787 8.684679 7.580622 34 H 1.092454 3.214189 7.955465 9.162498 8.183062 35 H 1.089439 3.610987 7.862441 8.904422 8.371007 36 H 5.383676 5.286748 7.808102 9.199166 7.232657 37 H 6.065798 6.132512 6.115502 7.257002 5.817214 38 H 3.426139 2.182333 7.267301 8.295943 7.596656 39 O 5.387848 3.377233 2.970834 3.664582 3.941376 40 O 6.001833 4.889381 2.857408 3.259403 4.058796 41 C 5.679810 4.161788 3.856472 4.170770 5.052662 42 C 5.648256 4.708464 3.957933 4.239824 5.209779 43 H 6.748142 5.102371 3.962884 3.929207 5.229165 44 H 5.220194 3.882199 4.845478 5.234882 5.954989 45 H 6.560540 5.758063 4.546319 4.512287 5.882212 46 H 4.803288 4.339828 4.694311 5.168352 5.821180 16 17 18 19 20 16 C 0.000000 17 C 2.404994 0.000000 18 C 1.390246 1.386689 0.000000 19 H 2.139442 3.859740 3.383496 0.000000 20 H 3.857575 2.140889 3.380916 4.286475 0.000000 21 H 1.083011 3.385752 2.146745 2.463622 4.940563 22 H 3.386985 1.082695 2.144801 4.942419 2.463639 23 H 2.146829 2.143198 1.082107 4.275780 4.273532 24 H 7.223837 6.831700 7.584276 6.013121 5.128765 25 H 7.390203 6.417081 7.427027 6.630963 4.471556 26 C 10.015912 9.493280 10.350629 8.691413 7.570555 27 C 9.262983 8.548667 9.467722 8.171783 6.638223 28 H 9.359329 7.592245 8.853734 9.350807 5.828091 29 H 9.360108 7.993217 9.195579 8.756722 5.860851 30 H 7.235840 6.503167 7.388217 6.350169 4.722184 31 H 11.084152 10.516094 11.398067 9.765350 8.569478 32 H 9.794703 9.537222 10.269238 8.298455 7.742039 33 H 9.793402 8.827903 9.856585 8.879149 6.838117 34 H 10.374830 9.521014 10.534711 9.257051 7.439104 35 H 10.214077 9.754171 10.595196 8.799699 7.808995 36 H 9.964294 8.180161 9.508263 9.790674 6.172321 37 H 8.010499 6.733405 7.777950 7.728384 5.106374 38 H 9.442181 8.833788 9.682665 8.344349 7.056140 39 O 4.949982 5.161236 5.577706 3.542068 4.041040 40 O 4.603807 5.205763 5.426244 2.898518 4.344321 41 C 5.502614 6.202175 6.389509 3.665539 5.291460 42 C 5.609176 6.379304 6.545034 3.652519 5.453842 43 H 5.154677 6.207782 6.175193 3.268040 5.655698 44 H 6.551514 7.143954 7.399339 4.740492 6.074747 45 H 5.804466 6.929332 6.894896 3.712285 6.265435 46 H 6.546031 7.077587 7.386177 4.672329 5.888468 21 22 23 24 25 21 H 0.000000 22 H 4.280644 0.000000 23 H 2.472052 2.470015 0.000000 24 H 8.053602 7.416756 8.621570 0.000000 25 H 8.350687 6.766181 8.407340 1.758547 0.000000 26 C 10.854168 9.980021 11.397626 2.933813 3.416694 27 C 10.146051 8.957892 10.475485 2.188765 2.214290 28 H 10.390673 7.389729 9.568931 7.294288 5.996478 29 H 10.389617 8.104007 10.123599 4.113651 2.768404 30 H 8.132392 6.940488 8.371039 4.665190 4.420612 31 H 11.923265 10.966050 12.437123 3.938948 4.287400 32 H 10.557892 10.126459 11.330123 2.826160 3.839944 33 H 10.729780 9.114541 10.830906 3.058994 2.430278 34 H 11.300949 9.869542 11.559566 4.076724 3.798753 35 H 11.040400 10.269948 11.660228 4.076445 4.492770 36 H 11.036940 8.009389 10.295368 6.276748 4.744811 37 H 8.953810 6.827373 8.580042 6.667570 5.874936 38 H 10.278343 9.263040 10.667633 2.428376 2.723167 39 O 5.673924 5.997182 6.628062 2.508586 3.498633 40 O 5.216494 6.139085 6.470414 4.297961 5.100761 41 C 6.026722 7.131684 7.420414 3.182445 4.576078 42 C 6.109723 7.329515 7.585494 3.941783 5.179858 43 H 5.518856 7.192156 7.141951 4.079638 5.425368 44 H 7.073084 8.026796 8.428829 2.852800 4.494652 45 H 6.124778 7.935207 7.881817 4.949352 6.255155 46 H 7.108400 7.960561 8.445386 3.710692 4.972770 26 27 28 29 30 26 C 0.000000 27 C 1.532760 0.000000 28 H 7.651117 7.253013 0.000000 29 H 3.806229 3.199777 4.277055 0.000000 30 H 5.432624 5.469224 4.291258 4.284809 0.000000 31 H 1.090010 2.187574 8.246585 4.284072 6.344111 32 H 1.093511 2.160668 8.387802 4.730642 5.666954 33 H 2.153706 1.093075 6.801891 2.556432 5.704307 34 H 2.170983 2.807628 5.972271 2.616926 4.456369 35 H 2.216620 3.428853 6.976462 4.129087 4.341864 36 H 6.223649 5.642656 2.470933 2.461529 4.945112 37 H 7.348225 7.190668 2.469250 4.944896 2.487592 38 H 2.188033 1.089882 8.203880 4.129937 6.404045 39 O 5.277337 4.694615 7.970767 5.945374 4.835883 40 O 6.429750 6.275936 7.728510 6.817961 3.939882 41 C 5.517987 5.274926 8.980429 6.892593 5.371472 42 C 5.857251 5.888730 8.605017 7.053235 4.614719 43 H 6.495371 6.180910 9.862155 7.869222 6.320294 44 H 4.844423 4.731131 9.326543 6.785177 5.729982 45 H 6.745493 6.872145 9.540800 8.123779 5.464766 46 H 5.128506 5.391409 8.252870 6.548274 4.125943 31 32 33 34 35 31 H 0.000000 32 H 1.762279 0.000000 33 H 2.464192 3.053249 0.000000 34 H 2.463685 3.061974 2.669112 0.000000 35 H 2.677732 2.472962 3.811477 1.770989 0.000000 36 H 6.636363 7.139940 4.928809 4.652732 6.116376 37 H 8.135160 7.810517 7.102083 5.899595 6.280012 38 H 2.598384 2.477346 1.758167 3.831326 4.308850 39 O 6.324613 4.915843 5.495186 6.177708 5.846643 40 O 7.505804 6.045292 7.022613 6.789126 6.109112 41 C 6.527748 4.897832 6.220859 6.620151 5.911801 42 C 6.887095 5.264058 6.785677 6.584650 5.657889 43 H 7.474112 5.831499 7.128863 7.688873 6.981976 44 H 5.783443 4.097555 5.758414 6.218785 5.428672 45 H 7.735780 6.056145 7.804886 7.529104 6.457280 46 H 6.128129 4.533671 6.283629 5.765574 4.688108 36 37 38 39 40 36 H 0.000000 37 H 4.277855 0.000000 38 H 6.517208 8.164025 0.000000 39 O 7.616632 6.803499 4.820482 0.000000 40 O 8.093938 5.897812 6.703255 2.486488 0.000000 41 C 8.698867 7.571213 5.345140 1.427890 2.384783 42 C 8.676205 6.864839 6.197906 2.396545 1.429322 43 H 9.625430 8.426460 6.124504 2.059646 2.903791 44 H 8.807688 8.044130 4.698793 2.061492 3.284607 45 H 9.723647 7.665704 7.126534 3.289506 2.057177 46 H 8.256022 6.527434 5.812858 2.904279 2.058445 41 42 43 44 45 41 C 0.000000 42 C 1.537101 0.000000 43 H 1.093512 2.184575 0.000000 44 H 1.091027 2.182042 1.775876 0.000000 45 H 2.182178 1.090638 2.378525 2.752196 0.000000 46 H 2.176928 1.088852 3.045462 2.376594 1.787371 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): 0.3102154 0.1452499 0.1146433 Leave Link 202 at Wed Mar 14 02:07:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 863 basis functions, 1393 primitive gaussians, 978 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2255.0315106725 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033636307 Hartrees. Nuclear repulsion after empirical dispersion term = 2255.0281470418 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3738 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 5.62% GePol: Cavity surface area = 415.418 Ang**2 GePol: Cavity volume = 528.429 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090094971 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2255.0191375447 Hartrees. Leave Link 301 at Wed Mar 14 02:07:26 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= 50918 LenP2D= 108045. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.37D-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= 962 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 02:07:29 2018, MaxMem= 3087007744 cpu: 38.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 02:07:30 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= 0.000011 0.000090 -0.000079 Rot= 1.000000 -0.000014 -0.000021 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= -1555.76725625365 Leave Link 401 at Wed Mar 14 02:07:40 2018, MaxMem= 3087007744 cpu: 115.3 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 1.31D-14 for 2822 2573. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 5.95D-12 for 2738 2696. E= -1556.37899834135 DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37899834135 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-05 BMatP= 9.07D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=5.74D-05 MaxDP=3.49D-03 OVMax= 1.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.74D-05 CP: 1.00D+00 E= -1556.37910431398 Delta-E= -0.000105972629 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37910431398 IErMin= 2 ErrMin= 6.79D-05 ErrMax= 6.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 9.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.102D+01 Coeff: -0.157D-01 0.102D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=2.73D-04 DE=-1.06D-04 OVMax= 1.45D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.82D-06 CP: 1.00D+00 1.06D+00 E= -1556.37910830679 Delta-E= -0.000003992804 Rises=F Damp=F DIIS: error= 7.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37910830679 IErMin= 2 ErrMin= 6.79D-05 ErrMax= 7.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 4.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-01 0.509D+00 0.545D+00 Coeff: -0.533D-01 0.509D+00 0.545D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.34D-04 DE=-3.99D-06 OVMax= 8.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.07D+00 7.61D-01 E= -1556.37911230245 Delta-E= -0.000003995664 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37911230245 IErMin= 4 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 3.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.213D-01 0.148D+00 0.843D+00 Coeff: -0.119D-01 0.213D-01 0.148D+00 0.843D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=4.78D-05 DE=-4.00D-06 OVMax= 1.45D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.24D-07 CP: 1.00D+00 1.07D+00 8.54D-01 1.01D+00 E= -1556.37911247512 Delta-E= -0.000000172667 Rises=F Damp=F DIIS: error= 7.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37911247512 IErMin= 5 ErrMin= 7.37D-06 ErrMax= 7.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.565D-01 0.101D-01 0.469D+00 0.577D+00 Coeff: 0.438D-03-0.565D-01 0.101D-01 0.469D+00 0.577D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=3.52D-05 DE=-1.73D-07 OVMax= 4.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.06D+00 8.75D-01 1.13D+00 7.55D-01 E= -1556.37911253855 Delta-E= -0.000000063433 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37911253855 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 6.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.211D-01-0.103D-01 0.814D-01 0.187D+00 0.762D+00 Coeff: 0.119D-02-0.211D-01-0.103D-01 0.814D-01 0.187D+00 0.762D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.33D-05 DE=-6.34D-08 OVMax= 1.54D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.23D-08 CP: 1.00D+00 1.06D+00 8.78D-01 1.14D+00 8.38D-01 CP: 9.43D-01 E= -1556.37911254064 Delta-E= -0.000000002094 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37911254064 IErMin= 7 ErrMin= 6.48D-07 ErrMax= 6.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-03-0.327D-02-0.715D-02-0.225D-01 0.206D-01 0.387D+00 Coeff-Com: 0.625D+00 Coeff: 0.573D-03-0.327D-02-0.715D-02-0.225D-01 0.206D-01 0.387D+00 Coeff: 0.625D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=5.09D-06 DE=-2.09D-09 OVMax= 7.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.06D+00 8.81D-01 1.15D+00 8.41D-01 CP: 1.07D+00 7.96D-01 E= -1556.37911254131 Delta-E= -0.000000000672 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37911254131 IErMin= 8 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 5.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-04 0.228D-02-0.599D-03-0.174D-01-0.203D-01-0.121D-01 Coeff-Com: 0.172D+00 0.876D+00 Coeff: -0.200D-04 0.228D-02-0.599D-03-0.174D-01-0.203D-01-0.121D-01 Coeff: 0.172D+00 0.876D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.60D-07 DE=-6.72D-10 OVMax= 5.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.95D-09 CP: 1.00D+00 1.06D+00 8.81D-01 1.15D+00 8.50D-01 CP: 1.08D+00 8.97D-01 1.09D+00 E= -1556.37911254128 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 9.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1556.37911254131 IErMin= 9 ErrMin= 9.36D-08 ErrMax= 9.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-12 BMatP= 3.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-04 0.112D-02 0.419D-03-0.410D-02-0.904D-02-0.419D-01 Coeff-Com: 0.244D-02 0.337D+00 0.714D+00 Coeff: -0.578D-04 0.112D-02 0.419D-03-0.410D-02-0.904D-02-0.419D-01 Coeff: 0.244D-02 0.337D+00 0.714D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=2.37D-07 DE= 3.14D-11 OVMax= 1.89D-06 Error on total polarization charges = 0.01629 SCF Done: E(RM062X) = -1556.37911254 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0036 KE= 1.550743369905D+03 PE=-8.168825216429D+03 EE= 2.806683596438D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.65 (included in total energy above) Leave Link 502 at Wed Mar 14 02:27:54 2018, MaxMem= 3087007744 cpu: 14489.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 02:27:54 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 0.50904273D+02 Leave Link 801 at Wed Mar 14 02:27:54 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= 50918 LenP2D= 108045. 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 02:28:02 2018, MaxMem= 3087007744 cpu: 85.5 (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 02:28:03 2018, MaxMem= 3087007744 cpu: 4.5 (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 = 268 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 03:42:33 2018, MaxMem= 3087007744 cpu: 53481.3 (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= 720000000 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 9.31D-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= 3.82D-02 2.87D-02. 135 vectors produced by pass 2 Test12= 7.09D-14 1.00D-09 XBig12= 6.32D-04 2.59D-03. 135 vectors produced by pass 3 Test12= 7.09D-14 1.00D-09 XBig12= 5.50D-06 2.08D-04. 135 vectors produced by pass 4 Test12= 7.09D-14 1.00D-09 XBig12= 4.46D-08 1.65D-05. 135 vectors produced by pass 5 Test12= 7.09D-14 1.00D-09 XBig12= 3.14D-10 1.33D-06. 114 vectors produced by pass 6 Test12= 7.09D-14 1.00D-09 XBig12= 1.48D-12 8.37D-08. 21 vectors produced by pass 7 Test12= 7.09D-14 1.00D-09 XBig12= 6.36D-15 5.75D-09. 14 vectors produced by pass 8 Test12= 7.09D-14 1.00D-09 XBig12= 3.74D-15 1.16D-08. 12 vectors produced by pass 9 Test12= 7.09D-14 1.00D-09 XBig12= 1.02D-14 6.56D-09. 8 vectors produced by pass 10 Test12= 7.09D-14 1.00D-09 XBig12= 9.09D-15 6.59D-09. 6 vectors produced by pass 11 Test12= 7.09D-14 1.00D-09 XBig12= 5.14D-15 4.77D-09. 5 vectors produced by pass 12 Test12= 7.09D-14 1.00D-09 XBig12= 7.34D-15 5.13D-09. 4 vectors produced by pass 13 Test12= 7.09D-14 1.00D-09 XBig12= 5.41D-15 5.14D-09. 2 vectors produced by pass 14 Test12= 7.09D-14 1.00D-09 XBig12= 6.49D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 996 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 10:20:26 2018, MaxMem= 3087007744 cpu: 286138.3 (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= 50918 LenP2D= 108045. 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 = 268 Leave Link 701 at Wed Mar 14 10:23:11 2018, MaxMem= 3087007744 cpu: 1969.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 10:23:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 14 11:25:06 2018, MaxMem= 3087007744 cpu: 44549.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39093681D+00 6.45768328D-01-1.03688223D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000043777 -0.000126488 -0.000192093 2 6 -0.000079249 -0.000189836 0.000305278 3 6 0.000543860 -0.000409403 -0.001011549 4 6 0.000108408 -0.000379355 0.000199492 5 6 0.000073460 -0.000681536 0.000056588 6 6 0.000529935 -0.000690729 -0.000647534 7 6 -0.000188973 0.000101130 0.000591279 8 8 0.000041786 -0.000064718 -0.000110973 9 14 -0.000105394 0.000206341 0.000170644 10 1 -0.000049699 -0.000089669 -0.000063215 11 6 0.000042960 -0.000105523 -0.000067672 12 6 -0.000099799 0.000214286 -0.000127574 13 6 0.000545098 0.000212627 0.000108973 14 6 -0.000391162 -0.000368028 -0.000251639 15 6 0.000845244 0.000672049 0.000097808 16 6 -0.000256625 -0.000380157 -0.000240631 17 6 0.000483531 0.000400402 -0.000099801 18 6 -0.000039191 -0.000508440 -0.000003506 19 1 -0.000083279 -0.000163942 0.000140941 20 1 -0.000372285 -0.000298229 -0.000119416 21 1 0.000077001 0.000088776 0.000157619 22 1 0.000062539 0.000084218 0.000018517 23 1 -0.000555509 0.000096913 -0.000143821 24 1 -0.000121992 -0.000107475 0.000051539 25 1 0.000134053 -0.000151779 0.000032526 26 6 -0.000008663 -0.000027241 -0.000276538 27 6 -0.000138857 0.000089613 -0.000065691 28 1 -0.000015366 0.000016667 -0.000074584 29 1 -0.000726734 0.000461525 0.001053090 30 1 0.000184187 0.000412378 -0.000438550 31 1 -0.000146976 0.000027408 0.000119371 32 1 0.000044271 0.000100543 0.000006848 33 1 0.000032360 0.000012761 0.000067968 34 1 -0.000020176 -0.000013889 0.000051281 35 1 -0.000062253 0.000108450 -0.000139392 36 1 0.000549612 0.000707625 -0.000840189 37 1 -0.000966881 0.000523317 0.001113033 38 1 0.000064600 -0.000037996 0.000035305 39 8 0.000043260 0.000089094 0.000272238 40 8 -0.000123630 0.000134890 0.000100894 41 6 0.000255488 0.000083745 0.000271837 42 6 -0.000050995 0.000118985 0.000215668 43 1 -0.000087825 -0.000029451 -0.000068344 44 1 -0.000045207 -0.000073815 -0.000101481 45 1 0.000029032 -0.000021095 -0.000054367 46 1 0.000002259 -0.000044948 -0.000100179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113033 RMS 0.000324090 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 11:25:07 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 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 2.342380 -0.239773 0.571945 2 6 2.109922 1.551693 0.665983 3 6 2.805397 2.421980 -0.171245 4 6 1.200969 2.059294 1.588796 5 6 2.593192 3.789215 -0.084289 6 6 0.990419 3.429481 1.674095 7 6 1.684912 4.292659 0.838540 8 8 1.416737 -0.974742 1.477556 9 14 -1.497142 -0.812721 -0.021305 10 1 -0.595566 0.352729 0.008262 11 6 4.115935 -0.602898 0.803374 12 6 2.291007 -0.737850 -1.185902 13 6 -3.120564 -0.212857 -0.700375 14 6 -4.287414 -0.972396 -0.577657 15 6 -3.202567 1.026124 -1.337064 16 6 -5.494736 -0.510407 -1.079584 17 6 -4.408186 1.494055 -1.844787 18 6 -5.554572 0.724753 -1.714867 19 1 -4.251584 -1.932071 -0.074270 20 1 -2.312898 1.642109 -1.430958 21 1 -6.391297 -1.109103 -0.976370 22 1 -4.454206 2.457885 -2.335849 23 1 -6.496293 1.087586 -2.105341 24 1 1.642607 -1.615857 -1.221504 25 1 1.838910 0.027100 -1.817026 26 6 4.430707 -1.610121 -0.308421 27 6 3.737298 -1.085816 -1.570816 28 1 1.518891 5.360350 0.905434 29 1 3.510830 2.035186 -0.902510 30 1 0.660952 1.368816 2.226985 31 1 5.504303 -1.730169 -0.453685 32 1 4.020773 -2.589034 -0.044886 33 1 4.257461 -0.189137 -1.917533 34 1 4.699014 0.310802 0.666892 35 1 4.290537 -0.977494 1.811376 36 1 3.133427 4.461846 -0.735137 37 1 0.281815 3.822015 2.388798 38 1 3.766029 -1.811704 -2.383284 39 8 -0.798952 -2.060052 -0.854785 40 8 -1.770493 -1.616356 1.390625 41 6 -0.831927 -3.251958 -0.069200 42 6 -1.035285 -2.842069 1.398218 43 1 -1.652889 -3.883268 -0.420253 44 1 0.106907 -3.792188 -0.199899 45 1 -1.612160 -3.592466 1.940077 46 1 -0.078203 -2.676391 1.890299 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.24629 NET REACTION COORDINATE UP TO THIS POINT = 21.16817 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. Point Number 81 in FORWARD 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 11:25:09 2018, MaxMem= 3087007744 cpu: 14.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.341367 -0.241178 0.567580 2 6 0 2.109264 1.550046 0.666281 3 6 0 2.802879 2.421935 -0.171276 4 6 0 1.202409 2.056013 1.591527 5 6 0 2.590858 3.789029 -0.082462 6 6 0 0.992301 3.426091 1.681041 7 6 0 1.685080 4.290781 0.845261 8 8 0 1.417110 -0.978168 1.472922 9 14 0 -1.497171 -0.809428 -0.015291 10 1 0 -0.597295 0.356958 0.013613 11 6 0 4.114913 -0.603777 0.797051 12 6 0 2.288228 -0.737252 -1.190761 13 6 0 -3.118776 -0.212474 -0.700453 14 6 0 -4.285102 -0.975378 -0.584211 15 6 0 -3.200065 1.027477 -1.336047 16 6 0 -5.491469 -0.515296 -1.090314 17 6 0 -4.405033 1.493492 -1.847786 18 6 0 -5.551050 0.720974 -1.723820 19 1 0 -4.250115 -1.935145 -0.080297 20 1 0 -2.311474 1.644032 -1.427914 21 1 0 -6.387581 -1.114595 -0.988335 22 1 0 -4.450971 2.458417 -2.336898 23 1 0 -6.493292 1.082743 -2.116288 24 1 0 1.640020 -1.615719 -1.225426 25 1 0 1.835656 0.027249 -1.821580 26 6 0 4.428850 -1.609599 -0.315988 27 6 0 3.734519 -1.083685 -1.576962 28 1 0 1.518831 5.358387 0.913433 29 1 0 3.507930 2.036717 -0.900780 30 1 0 0.661942 1.365018 2.227287 31 1 0 5.502237 -1.729431 -0.461132 32 1 0 4.019143 -2.588568 -0.052934 33 1 0 4.254169 -0.185906 -1.921635 34 1 0 4.697629 0.310271 0.661692 35 1 0 4.289681 -0.978946 1.804553 36 1 0 3.128572 4.463471 -0.736381 37 1 0 0.285198 3.817724 2.401057 38 1 0 3.764183 -1.808291 -2.390534 39 8 0 -0.795291 -2.056867 -0.845235 40 8 0 -1.772805 -1.611554 1.397232 41 6 0 -0.833455 -3.248733 -0.059954 42 6 0 -1.037616 -2.837535 1.406723 43 1 0 -1.656835 -3.876691 -0.412174 44 1 0 0.103016 -3.793087 -0.190516 45 1 0 -1.614783 -3.587562 1.948666 46 1 0 -0.080410 -2.671857 1.898256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808894 0.000000 3 C 2.801977 1.393842 0.000000 4 C 2.760938 1.390852 2.408917 0.000000 5 C 4.089911 2.409480 1.386285 2.780895 0.000000 6 C 4.063083 2.407673 2.778057 1.388983 2.407706 7 C 4.587644 2.779135 2.403207 2.405010 1.390272 8 O 1.488975 2.742556 4.022989 3.044079 5.150055 9 Si 3.923904 4.363259 5.381122 4.252099 6.153235 10 H 3.049653 3.029009 3.982398 2.935223 4.685366 11 C 1.824719 2.945961 3.437154 4.023475 4.732128 12 C 1.827751 2.951671 3.359267 4.089310 4.669810 13 C 5.605524 5.683911 6.502780 5.391832 6.999562 14 C 6.765779 6.987804 7.870942 6.635958 8.380343 15 C 5.995061 5.698365 6.271885 5.386126 6.537005 16 C 8.011060 8.069846 8.846930 7.655842 9.212328 17 C 7.372719 6.982821 7.458330 6.602175 7.571548 18 C 8.274449 8.067240 8.665552 7.640881 8.854247 19 H 6.836439 7.290105 8.290787 6.960916 8.919926 20 H 5.402309 4.892587 5.323615 4.651250 5.517618 21 H 8.909448 9.057286 9.881254 8.620695 10.270272 22 H 7.865091 7.271925 7.570309 6.896024 7.512680 23 H 9.327761 9.053454 9.591418 8.597614 9.694442 24 H 2.365612 3.717635 4.331989 4.648477 5.605512 25 H 2.456804 2.929714 3.064890 4.020720 4.212583 26 C 2.647801 4.040877 4.349481 5.242637 5.707708 27 C 2.692536 3.822320 3.890152 5.129192 5.223489 28 H 5.670212 3.861755 3.383507 3.386090 2.145677 29 H 2.950552 2.156107 1.085203 3.395202 2.140389 30 H 2.855689 2.136754 3.384345 1.083406 3.864128 31 H 3.642011 4.851628 4.960281 6.085353 6.250834 32 H 2.951307 4.614438 5.157368 5.675419 6.535642 33 H 3.139755 3.783049 3.459889 5.165438 4.685005 34 H 2.421760 2.869965 2.956863 4.016064 4.134490 35 H 2.422876 3.527843 4.204815 4.334466 5.401889 36 H 4.945072 3.390354 2.143196 3.863304 1.082414 37 H 4.905523 3.388071 3.860549 2.144817 3.388916 38 H 3.637401 4.833353 4.872784 6.111656 6.167162 39 O 3.889909 4.871441 5.784524 5.181157 6.798700 40 O 4.415049 5.059690 6.298106 4.726594 7.099109 41 C 4.417995 5.675852 6.737343 5.917133 7.826655 42 C 4.343127 5.449951 6.700858 5.385041 7.700314 43 H 5.492039 6.692984 7.721384 6.883826 8.770112 44 H 4.266261 5.771326 6.776144 6.212593 7.980571 45 H 5.362537 6.473643 7.753963 6.317757 8.730807 46 H 3.680204 4.912932 6.208304 4.908407 7.266496 6 7 8 9 10 6 C 0.000000 7 C 1.387862 0.000000 8 O 4.429591 5.312964 0.000000 9 Si 5.197561 6.072842 3.276627 0.000000 10 H 3.837540 4.623401 2.823113 1.473455 0.000000 11 C 5.174165 5.464715 2.806263 5.674300 4.872545 12 C 5.221121 5.458048 2.812844 3.964364 3.312711 13 C 5.984282 6.763548 5.087643 1.858872 2.681793 14 C 7.235695 8.088195 6.061932 2.850222 3.966413 15 C 5.694919 6.266730 5.764652 2.831689 3.007589 16 C 8.078009 8.851423 7.383285 4.146880 5.092389 17 C 6.731922 7.222659 7.143777 4.137287 4.388096 18 C 7.856602 8.467897 7.852483 4.657804 5.262212 19 H 7.702473 8.651321 5.953632 2.974923 4.313427 20 H 4.874040 5.305191 5.403065 2.945855 2.583209 21 H 9.066756 9.886760 8.184717 4.995603 6.057787 22 H 6.834430 7.150861 7.794819 4.979318 4.979141 23 H 8.714648 9.270817 8.927723 5.740708 6.310786 24 H 5.855505 6.259115 2.781589 3.457816 3.229899 25 H 4.952953 5.031145 3.469840 3.882067 3.065272 26 C 6.415308 6.609936 3.559422 5.987355 5.407228 27 C 6.202615 6.241174 3.831881 5.466682 4.834252 28 H 2.144813 1.082621 6.362020 6.928256 5.504721 29 H 3.863231 3.384117 4.369842 5.825433 4.528861 30 H 2.157671 3.393656 2.574852 3.797254 2.739016 31 H 7.176897 7.247089 4.581836 7.073676 6.463954 32 H 6.953026 7.319840 3.419387 5.796247 5.476500 33 H 6.055211 5.856335 4.494396 6.091046 5.251342 34 H 4.947410 4.995359 3.616624 6.331475 5.334642 35 H 5.503846 5.956022 2.891650 6.068626 5.373512 36 H 3.388767 2.148274 6.117316 7.051308 5.595358 37 H 1.082493 2.145682 5.014303 5.515987 4.295996 38 H 7.187476 7.210528 4.596101 5.858443 5.430536 39 O 6.296061 7.021584 3.381147 1.654553 2.569703 40 O 5.753628 6.862886 3.253070 1.647605 2.677922 41 C 7.135666 8.000419 3.545450 2.528383 3.614165 42 C 6.590055 7.651222 3.080147 2.519232 3.512751 43 H 8.045502 8.913873 4.626463 3.096951 4.384940 44 H 7.510665 8.302089 3.523867 3.390210 4.213666 45 H 7.487312 8.612484 4.028355 3.404260 4.509872 46 H 6.195391 7.259758 2.300448 3.022832 3.604548 11 12 13 14 15 11 C 0.000000 12 C 2.702959 0.000000 13 C 7.397425 5.454493 0.000000 14 C 8.520928 6.605549 1.398517 0.000000 15 C 7.792304 5.766865 1.395731 2.398748 0.000000 16 C 9.790432 7.783512 2.423503 1.386773 2.773277 17 C 9.164234 7.085735 2.425108 2.776027 1.389602 18 C 10.076736 7.991549 2.799028 2.403944 2.402383 19 H 8.515631 6.739289 2.152235 1.084576 3.384766 20 H 7.162511 5.184980 2.151174 3.386495 1.085437 21 H 10.665407 8.686370 3.403201 2.145487 3.856116 22 H 9.621488 7.546041 3.403873 3.858805 2.148036 23 H 11.129506 9.015769 3.881950 3.385148 3.384845 24 H 3.352542 1.092283 4.989071 5.994018 5.515899 25 H 3.528518 1.089594 5.085351 6.324557 5.157003 26 C 1.532674 2.471533 7.685469 8.741117 8.136033 27 C 2.451724 1.536530 6.963830 8.081559 7.252827 28 H 6.503890 6.494337 7.426070 8.720387 6.788587 29 H 3.197384 3.044119 7.000874 8.360878 6.797442 30 H 4.224304 4.329826 5.035273 6.152658 5.265584 31 H 2.185129 3.441894 8.756729 9.817115 9.170392 32 H 2.161260 2.778145 7.550828 8.476150 8.175520 33 H 2.754135 2.168659 7.473441 8.679350 7.575013 34 H 1.092411 3.214669 7.951408 9.159400 8.177953 35 H 1.089199 3.610558 7.857975 8.901297 8.365727 36 H 5.385284 5.287736 7.803532 9.196021 7.226154 37 H 6.065412 6.136862 6.119551 7.264522 5.822240 38 H 3.425575 2.182893 7.264856 8.291413 7.593041 39 O 5.377609 3.371775 2.970073 3.662858 3.941701 40 O 6.003420 4.894293 2.858207 3.262280 4.058617 41 C 5.675967 4.163072 3.853803 4.166155 5.051260 42 C 5.648887 4.713740 3.957571 4.240001 5.209346 43 H 6.744425 5.101549 3.955611 3.918545 5.223596 44 H 5.219416 3.887644 4.843632 5.229728 5.954865 45 H 6.561905 5.763138 4.546542 4.513266 5.882265 46 H 4.805241 4.346858 4.693988 5.169150 5.820484 16 17 18 19 20 16 C 0.000000 17 C 2.406104 0.000000 18 C 1.390411 1.387627 0.000000 19 H 2.139408 3.860514 3.383573 0.000000 20 H 3.858632 2.140548 3.381487 4.287763 0.000000 21 H 1.082855 3.386927 2.147099 2.463046 4.941447 22 H 3.388152 1.082784 2.145868 4.943276 2.463112 23 H 2.147091 2.145142 1.082926 4.276067 4.275103 24 H 7.217155 6.826213 7.577599 6.008913 5.126527 25 H 7.383487 6.410675 7.419854 6.627192 4.468518 26 C 10.010485 9.487521 10.344659 8.688266 7.566668 27 C 9.256282 8.542101 9.460452 8.168193 6.634507 28 H 9.362663 7.593017 8.856857 9.352210 5.826626 29 H 9.356169 7.987922 9.190958 8.754207 5.856410 30 H 7.239235 6.503611 7.391029 6.351717 4.720121 31 H 11.078429 10.510188 11.391840 9.761953 8.565571 32 H 9.789095 9.531603 10.263212 8.295080 7.738358 33 H 9.786576 8.820862 9.849055 8.875428 6.833747 34 H 10.371538 9.516089 10.530658 9.254975 7.434574 35 H 10.211078 9.749388 10.591464 8.797447 7.804107 36 H 9.960849 8.173812 9.503534 9.788655 6.166162 37 H 8.020887 6.741883 7.788855 7.734448 5.111620 38 H 9.435545 8.827935 9.675498 8.341598 7.053990 39 O 4.948798 5.161433 5.577235 3.540587 4.041655 40 O 4.606315 5.205774 5.427411 2.902562 4.344014 41 C 5.498219 6.200097 6.386135 3.660531 5.291030 42 C 5.609350 6.378803 6.544798 3.653175 5.453652 43 H 5.144246 6.201003 6.166348 3.256508 5.651430 44 H 6.546130 7.142616 7.395690 4.734327 6.076445 45 H 5.805422 6.929333 6.895276 3.713778 6.265481 46 H 6.546898 7.077099 7.386382 4.673741 5.887950 21 22 23 24 25 21 H 0.000000 22 H 4.281997 0.000000 23 H 2.472195 2.472291 0.000000 24 H 8.046720 7.411755 8.615457 0.000000 25 H 8.343844 6.760015 8.400732 1.758697 0.000000 26 C 10.848606 9.974169 11.392233 2.933375 3.416245 27 C 10.139247 8.951325 10.468639 2.189421 2.213525 28 H 10.393631 7.390061 9.573633 7.295721 6.000142 29 H 10.385546 8.098418 10.119880 4.115188 2.771703 30 H 8.135384 6.940402 8.375183 4.665046 4.422732 31 H 11.917371 10.960060 12.431436 3.938756 4.287256 32 H 10.552131 10.120839 11.324630 2.825138 3.839039 33 H 10.722889 9.107379 10.823830 3.059878 2.429949 34 H 11.297553 9.864226 11.556409 4.076717 3.799688 35 H 11.037324 10.264797 11.657446 4.075163 4.492605 36 H 11.033380 8.001960 10.291440 6.277858 4.746510 37 H 8.963355 6.835731 8.592698 6.671523 5.882370 38 H 10.271596 9.257236 10.660633 2.430356 2.722523 39 O 5.672923 5.998070 6.628721 2.503976 3.495522 40 O 5.218626 6.138482 6.472021 4.304151 5.105626 41 C 6.022021 7.130389 7.417813 3.184829 4.578159 42 C 6.109579 7.328901 7.585815 3.948515 5.185038 43 H 5.508274 7.186469 7.133814 4.079537 5.424451 44 H 7.066730 8.026646 8.425770 2.859082 4.500820 45 H 6.125450 7.934978 7.882605 4.955478 6.259963 46 H 7.108999 7.959776 8.446221 3.719233 4.979324 26 27 28 29 30 26 C 0.000000 27 C 1.532559 0.000000 28 H 7.650654 7.253387 0.000000 29 H 3.806007 3.200855 4.275672 0.000000 30 H 5.431960 5.468929 4.290392 4.282013 0.000000 31 H 1.089765 2.187897 8.245854 4.284206 6.342844 32 H 1.093361 2.160636 8.386866 4.730057 5.665779 33 H 2.153025 1.093089 6.801387 2.557160 5.702895 34 H 2.171175 2.807538 5.970896 2.614827 4.455373 35 H 2.216706 3.428384 6.973771 4.126036 4.339742 36 H 6.224920 5.643110 2.472656 2.461722 4.946515 37 H 7.349014 7.193487 2.471541 4.945716 2.487549 38 H 2.187464 1.089877 8.204820 4.131479 6.404534 39 O 5.269896 4.690595 7.964550 5.939548 4.824231 40 O 6.433945 6.281329 7.723277 6.817397 3.934077 41 C 5.517624 5.277796 8.975703 6.891342 5.362311 42 C 5.861553 5.895052 8.599528 7.053005 4.606872 43 H 6.494961 6.182581 9.855391 7.866507 6.310229 44 H 4.847288 4.738239 9.325916 6.788559 5.724003 45 H 6.750296 6.878552 9.535263 8.123672 5.457944 46 H 5.134656 5.399363 8.246955 6.548393 4.117730 31 32 33 34 35 31 H 0.000000 32 H 1.761905 0.000000 33 H 2.464389 3.052878 0.000000 34 H 2.463435 3.061748 2.667663 0.000000 35 H 2.677097 2.472717 3.809809 1.770488 0.000000 36 H 6.637928 7.140832 4.928336 4.654635 6.117550 37 H 8.135142 7.810569 7.104044 5.898911 6.276921 38 H 2.598008 2.477541 1.758433 3.830889 4.308446 39 O 6.317722 4.908078 5.491464 6.168171 5.834400 40 O 7.509570 6.050140 7.026504 6.789767 6.108996 41 C 6.527651 4.897303 6.223399 6.616658 5.905492 42 C 6.891041 5.269098 6.790588 6.584586 5.656209 43 H 7.474319 5.831384 7.130241 7.685248 6.976521 44 H 5.786493 4.099494 5.765467 6.218864 5.424744 45 H 7.740268 6.061808 7.809935 7.529670 6.456650 46 H 6.133582 4.540971 6.289682 5.766440 4.687475 36 37 38 39 40 36 H 0.000000 37 H 4.283139 0.000000 38 H 6.517302 8.167908 0.000000 39 O 7.610740 6.798285 4.820637 0.000000 40 O 8.092079 5.892376 6.711491 2.486462 0.000000 41 C 8.696741 7.565895 5.352080 1.427819 2.384559 42 C 8.674947 6.857915 6.207719 2.395721 1.429553 43 H 9.620994 8.419606 6.130222 2.059505 2.901420 44 H 8.810375 8.042007 4.709951 2.061571 3.286142 45 H 9.722553 7.658514 7.136367 3.289449 2.057585 46 H 8.255410 6.519290 5.824119 2.901036 2.058996 41 42 43 44 45 41 C 0.000000 42 C 1.536849 0.000000 43 H 1.093775 2.184414 0.000000 44 H 1.091030 2.182955 1.775725 0.000000 45 H 2.181703 1.090580 2.378850 2.751213 0.000000 46 H 2.175879 1.088713 3.045460 2.377766 1.787556 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): 0.3102432 0.1452941 0.1147724 Leave Link 202 at Wed Mar 14 11:25:10 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 2255.4269394061 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 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= -0.0033648152 Hartrees. Nuclear repulsion after empirical dispersion term = 2255.4235745909 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : 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 = 3737 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 = 211 GePol: Fraction of low-weight points (<1% of avg) = 5.65% GePol: Cavity surface area = 415.380 Ang**2 GePol: Cavity volume = 528.391 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0090042628 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2255.4145703281 Hartrees. Leave Link 301 at Wed Mar 14 11:25:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61075 NPrTT= 188181 LenC2= 50928 LenP2D= 108068. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.37D-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= 962 963 963 963 963 MxSgAt= 46 MxSgA2= 46. Leave Link 302 at Wed Mar 14 11:25:14 2018, MaxMem= 3087007744 cpu: 41.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 14 11:25:14 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC0f_Theocat_m062xdef2tzvp_373tol.chk" B after Tr= -0.000106 0.000045 -0.000046 Rot= 1.000000 -0.000029 -0.000007 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= -1555.76685354979 Leave Link 401 at Wed Mar 14 11:25:24 2018, MaxMem= 3087007744 cpu: 114.0 (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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1982. Iteration 1 A*A^-1 deviation from orthogonality is 8.75D-15 for 2150 691. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-11 for 1845 1622. E= -1556.37908095615 DIIS: error= 2.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.37908095615 IErMin= 1 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-05 BMatP= 6.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.733 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=1.80D-03 OVMax= 1.71D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 E= -1556.37915505608 Delta-E= -0.000074099932 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1556.37915505608 IErMin= 2 ErrMin= 5.52D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 6.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-01 0.107D+01 Coeff: -0.744D-01 0.107D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=1.41D-04 DE=-7.41D-05 OVMax= 7.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 1.08D+00 E= -1556.37915865100 Delta-E= -0.000003594913 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1556.37915865100 IErMin= 3 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.466D+00 0.588D+00 Coeff: -0.547D-01 0.466D+00 0.588D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=7.18D-05 DE=-3.59D-06 OVMax= 4.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.08D+00 8.40D-01 E= -1556.37915970764 Delta-E= -0.000001056644 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1556.37915970764 IErMin= 4 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02-0.539D-01 0.207D+00 0.851D+00 Coeff: -0.404D-02-0.539D-01 0.207D+00 0.851D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=2.62D-05 DE=-1.06D-06 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 1.00D+00 1.08D+00 9.68D-01 9.71D-01 E= -1556.37915983940 Delta-E= -0.000000131758 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1556.37915983940 IErMin= 5 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.686D-01 0.621D-01 0.455D+00 0.550D+00 Coeff: 0.245D-02-0.686D-01 0.621D-01 0.455D+00 0.550D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=1.76D-05 DE=-1.32D-07 OVMax= 3.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.08D+00 9.79D-01 1.06D+00 7.63D-01 E= -1556.37915986279 Delta-E= -0.000000023396 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1556.37915986279 IErMin= 6 ErrMin= 7.98D-07 ErrMax= 7.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.186D-01 0.506D-03 0.716D-01 0.186D+00 0.760D+00 Coeff: 0.126D-02-0.186D-01 0.506D-03 0.716D-01 0.186D+00 0.760D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.71D-08 MaxDP=8.77D-06 DE=-2.34D-08 OVMax= 7.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.08D+00 9.89D-01 1.06D+00 8.05D-01 CP: 8.22D-01 E= -1556.37915986357 Delta-E= -0.000000000782 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1556.37915986357 IErMin= 7 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 9.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03 0.270D-04-0.819D-02-0.253D-01 0.182D-01 0.356D+00 Coeff-Com: 0.659D+00 Coeff: 0.294D-03 0.270D-04-0.819D-02-0.253D-01 0.182D-01 0.356D+00 Coeff: 0.659D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=4.31D-06 DE=-7.82D-10 OVMax= 3.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.08D+00 9.89D-01 1.06D+00 8.17D-01 CP: 9.56D-01 7.56D-01 E= -1556.37915986387 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1556.37915986387 IErMin= 8 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-04 0.257D-02-0.369D-02-0.201D-01-0.170D-01 0.465D-01 Coeff-Com: 0.279D+00 0.713D+00 Coeff: -0.438D-04 0.257D-02-0.369D-02-0.201D-01-0.170D-01 0.465D-01 Coeff: 0.279D+00 0.713D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.56D-09 MaxDP=4.83D-07 DE=-2.94D-10 OVMax= 1.73D-06 Error on total polarization charges = 0.01631 SCF Done: E(RM062X) = -1556.37915986 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0036 KE= 1.550735016960D+03 PE=-8.169613466928D+03 EE= 2.807084719776D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.65 (included in total energy above) Leave Link 502 at Wed Mar 14 11:43:36 2018, MaxMem= 3087007744 cpu: 13035.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 14 11:43:36 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 0.50939836D+02 Leave Link 801 at Wed Mar 14 11:43:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 14 11:43:36 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 11:43:37 2018, MaxMem= 3087007744 cpu: 4.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 14 11:43:37 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 11:43:37 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= 50928 LenP2D= 108068. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 268 Leave Link 701 at Wed Mar 14 11:44:03 2018, MaxMem= 3087007744 cpu: 302.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 14 11:44:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 14 11:49:19 2018, MaxMem= 3087007744 cpu: 3786.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.38696297D+00 6.46444075D-01-1.03709779D+00 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000023821 -0.000037393 -0.000101121 2 6 -0.000010248 -0.000013667 -0.000001851 3 6 -0.000038822 0.000002362 0.000002732 4 6 0.000019479 -0.000029842 0.000034631 5 6 -0.000032170 0.000000600 0.000035131 6 6 0.000029200 -0.000041314 0.000068884 7 6 0.000003308 -0.000021445 0.000061248 8 8 0.000002767 -0.000040179 -0.000054683 9 14 -0.000001264 0.000069550 0.000131433 10 1 -0.000001202 0.000002838 0.000005419 11 6 -0.000007247 -0.000014543 -0.000065893 12 6 -0.000026200 0.000014180 -0.000048163 13 6 0.000006532 -0.000002338 0.000000816 14 6 0.000032338 -0.000015742 -0.000062036 15 6 0.000006810 0.000010030 0.000011968 16 6 0.000052479 -0.000045145 -0.000108690 17 6 0.000024851 -0.000016611 -0.000033245 18 6 0.000048243 -0.000033517 -0.000096487 19 1 0.000002498 -0.000002166 -0.000005612 20 1 -0.000000678 0.000003699 0.000005647 21 1 0.000005085 -0.000006174 -0.000013501 22 1 0.000001566 -0.000002080 -0.000001600 23 1 0.000004878 -0.000003188 -0.000010703 24 1 -0.000001871 0.000001407 -0.000003877 25 1 -0.000003066 0.000002581 -0.000002012 26 6 -0.000015981 0.000004892 -0.000084695 27 6 -0.000029827 0.000023655 -0.000068413 28 1 0.000000963 -0.000002349 0.000007652 29 1 0.000000993 -0.000000379 -0.000007500 30 1 0.000002373 -0.000004454 0.000002156 31 1 -0.000001320 0.000000938 -0.000008356 32 1 -0.000000802 -0.000000108 -0.000008193 33 1 -0.000003616 0.000001041 -0.000004408 34 1 -0.000000649 -0.000001036 -0.000004659 35 1 0.000000613 -0.000002616 -0.000006185 36 1 -0.000000076 0.000001105 0.000004342 37 1 -0.000000603 -0.000002010 0.000004138 38 1 -0.000003511 0.000003830 -0.000006052 39 8 0.000022225 0.000025797 0.000122105 40 8 -0.000027151 0.000072799 0.000086322 41 6 0.000006691 0.000032002 0.000095311 42 6 -0.000035825 0.000046093 0.000091447 43 1 0.000005971 0.000004311 0.000008233 44 1 -0.000004509 0.000007060 0.000010992 45 1 -0.000005158 0.000004640 0.000006802 46 1 -0.000004243 0.000002883 0.000010528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131433 RMS 0.000034926 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 14 11:49:19 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 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 2.341367 -0.241178 0.567580 2 6 2.109264 1.550046 0.666281 3 6 2.802879 2.421935 -0.171276 4 6 1.202409 2.056013 1.591527 5 6 2.590858 3.789029 -0.082462 6 6 0.992301 3.426091 1.681041 7 6 1.685080 4.290781 0.845261 8 8 1.417110 -0.978168 1.472922 9 14 -1.497171 -0.809428 -0.015291 10 1 -0.597295 0.356958 0.013613 11 6 4.114913 -0.603777 0.797051 12 6 2.288228 -0.737252 -1.190761 13 6 -3.118776 -0.212474 -0.700453 14 6 -4.285102 -0.975378 -0.584211 15 6 -3.200065 1.027477 -1.336047 16 6 -5.491469 -0.515296 -1.090314 17 6 -4.405033 1.493492 -1.847786 18 6 -5.551050 0.720974 -1.723820 19 1 -4.250115 -1.935145 -0.080297 20 1 -2.311474 1.644032 -1.427914 21 1 -6.387581 -1.114595 -0.988335 22 1 -4.450971 2.458417 -2.336898 23 1 -6.493292 1.082743 -2.116288 24 1 1.640020 -1.615719 -1.225426 25 1 1.835656 0.027249 -1.821580 26 6 4.428850 -1.609599 -0.315988 27 6 3.734519 -1.083685 -1.576962 28 1 1.518831 5.358387 0.913433 29 1 3.507930 2.036717 -0.900780 30 1 0.661942 1.365018 2.227287 31 1 5.502237 -1.729431 -0.461132 32 1 4.019143 -2.588568 -0.052934 33 1 4.254169 -0.185906 -1.921635 34 1 4.697629 0.310271 0.661692 35 1 4.289681 -0.978946 1.804553 36 1 3.128572 4.463471 -0.736381 37 1 0.285198 3.817724 2.401057 38 1 3.764183 -1.808291 -2.390534 39 8 -0.795291 -2.056867 -0.845235 40 8 -1.772805 -1.611554 1.397232 41 6 -0.833455 -3.248733 -0.059954 42 6 -1.037616 -2.837535 1.406723 43 1 -1.656835 -3.876691 -0.412174 44 1 0.103016 -3.793087 -0.190516 45 1 -1.614783 -3.587562 1.948666 46 1 -0.080410 -2.671857 1.898256 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.25080 NET REACTION COORDINATE UP TO THIS POINT = 21.41897 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001145 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1556.365898 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00003 0.26919 3 -0.00011 0.53821 4 -0.00025 0.80723 5 -0.00045 1.07631 6 -0.00070 1.34540 7 -0.00101 1.61451 8 -0.00136 1.88362 9 -0.00175 2.15274 10 -0.00217 2.42187 11 -0.00261 2.69100 12 -0.00306 2.96013 13 -0.00352 3.22925 14 -0.00398 3.49838 15 -0.00444 3.76751 16 -0.00489 4.03664 17 -0.00533 4.30577 18 -0.00576 4.57490 19 -0.00617 4.84403 20 -0.00657 5.11316 21 -0.00695 5.38229 22 -0.00731 5.65141 23 -0.00765 5.92054 24 -0.00797 6.18964 25 -0.00827 6.45862 26 -0.00855 6.72680 27 -0.00877 6.99168 28 -0.00903 7.24796 29 -0.00928 7.50968 30 -0.00950 7.77552 31 -0.00970 8.04056 32 -0.00988 8.30208 33 -0.01009 8.56076 34 -0.01026 8.82567 35 -0.01043 9.09070 36 -0.01058 9.35685 37 -0.01072 9.62060 38 -0.01086 9.88462 39 -0.01099 10.14891 40 -0.01110 10.41385 41 -0.01121 10.67803 42 -0.01133 10.94082 43 -0.01143 11.20993 44 -0.01153 11.47901 45 -0.01162 11.74809 46 -0.01170 12.01716 47 -0.01179 12.28623 48 -0.01186 12.55529 49 -0.01194 12.82434 50 -0.01201 13.09338 51 -0.01207 13.36242 52 -0.01213 13.63145 53 -0.01220 13.90048 54 -0.01225 14.16951 55 -0.01231 14.43854 56 -0.01236 14.70758 57 -0.01242 14.97661 58 -0.01247 15.24565 59 -0.01251 15.51470 60 -0.01256 15.78375 61 -0.01260 16.05280 62 -0.01265 16.32183 63 -0.01269 16.59087 64 -0.01273 16.85943 65 -0.01275 17.12578 66 -0.01278 17.38415 67 -0.01282 17.64002 68 -0.01286 17.90159 69 -0.01289 18.16444 70 -0.01291 18.41947 71 -0.01292 18.67068 72 -0.01297 18.91602 73 -0.01300 19.16960 74 -0.01304 19.42473 75 -0.01306 19.68103 76 -0.01309 19.93237 77 -0.01309 20.18419 78 -0.01313 20.42632 79 -0.01316 20.67366 80 -0.01318 20.92188 81 -0.01321 21.16817 82 -0.01326 21.41897 -------------------------------------------------------------------------- Total number of points: 81 Total number of gradient calculations: 82 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 11:49:19 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 2.341367 -0.241178 0.567580 2 6 0 2.109264 1.550046 0.666281 3 6 0 2.802879 2.421935 -0.171276 4 6 0 1.202409 2.056013 1.591527 5 6 0 2.590858 3.789029 -0.082462 6 6 0 0.992301 3.426091 1.681041 7 6 0 1.685080 4.290781 0.845261 8 8 0 1.417110 -0.978168 1.472922 9 14 0 -1.497171 -0.809428 -0.015291 10 1 0 -0.597295 0.356958 0.013613 11 6 0 4.114913 -0.603777 0.797051 12 6 0 2.288228 -0.737252 -1.190761 13 6 0 -3.118776 -0.212474 -0.700453 14 6 0 -4.285102 -0.975378 -0.584211 15 6 0 -3.200065 1.027477 -1.336047 16 6 0 -5.491469 -0.515296 -1.090314 17 6 0 -4.405033 1.493492 -1.847786 18 6 0 -5.551050 0.720974 -1.723820 19 1 0 -4.250115 -1.935145 -0.080297 20 1 0 -2.311474 1.644032 -1.427914 21 1 0 -6.387581 -1.114595 -0.988335 22 1 0 -4.450971 2.458417 -2.336898 23 1 0 -6.493292 1.082743 -2.116288 24 1 0 1.640020 -1.615719 -1.225426 25 1 0 1.835656 0.027249 -1.821580 26 6 0 4.428850 -1.609599 -0.315988 27 6 0 3.734519 -1.083685 -1.576962 28 1 0 1.518831 5.358387 0.913433 29 1 0 3.507930 2.036717 -0.900780 30 1 0 0.661942 1.365018 2.227287 31 1 0 5.502237 -1.729431 -0.461132 32 1 0 4.019143 -2.588568 -0.052934 33 1 0 4.254169 -0.185906 -1.921635 34 1 0 4.697629 0.310271 0.661692 35 1 0 4.289681 -0.978946 1.804553 36 1 0 3.128572 4.463471 -0.736381 37 1 0 0.285198 3.817724 2.401057 38 1 0 3.764183 -1.808291 -2.390534 39 8 0 -0.795291 -2.056867 -0.845235 40 8 0 -1.772805 -1.611554 1.397232 41 6 0 -0.833455 -3.248733 -0.059954 42 6 0 -1.037616 -2.837535 1.406723 43 1 0 -1.656835 -3.876691 -0.412174 44 1 0 0.103016 -3.793087 -0.190516 45 1 0 -1.614783 -3.587562 1.948666 46 1 0 -0.080410 -2.671857 1.898256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808894 0.000000 3 C 2.801977 1.393842 0.000000 4 C 2.760938 1.390852 2.408917 0.000000 5 C 4.089911 2.409480 1.386285 2.780895 0.000000 6 C 4.063083 2.407673 2.778057 1.388983 2.407706 7 C 4.587644 2.779135 2.403207 2.405010 1.390272 8 O 1.488975 2.742556 4.022989 3.044079 5.150055 9 Si 3.923904 4.363259 5.381122 4.252099 6.153235 10 H 3.049653 3.029009 3.982398 2.935223 4.685366 11 C 1.824719 2.945961 3.437154 4.023475 4.732128 12 C 1.827751 2.951671 3.359267 4.089310 4.669810 13 C 5.605524 5.683911 6.502780 5.391832 6.999562 14 C 6.765779 6.987804 7.870942 6.635958 8.380343 15 C 5.995061 5.698365 6.271885 5.386126 6.537005 16 C 8.011060 8.069846 8.846930 7.655842 9.212328 17 C 7.372719 6.982821 7.458330 6.602175 7.571548 18 C 8.274449 8.067240 8.665552 7.640881 8.854247 19 H 6.836439 7.290105 8.290787 6.960916 8.919926 20 H 5.402309 4.892587 5.323615 4.651250 5.517618 21 H 8.909448 9.057286 9.881254 8.620695 10.270272 22 H 7.865091 7.271925 7.570309 6.896024 7.512680 23 H 9.327761 9.053454 9.591418 8.597614 9.694442 24 H 2.365612 3.717635 4.331989 4.648477 5.605512 25 H 2.456804 2.929714 3.064890 4.020720 4.212583 26 C 2.647801 4.040877 4.349481 5.242637 5.707708 27 C 2.692536 3.822320 3.890152 5.129192 5.223489 28 H 5.670212 3.861755 3.383507 3.386090 2.145677 29 H 2.950552 2.156107 1.085203 3.395202 2.140389 30 H 2.855689 2.136754 3.384345 1.083406 3.864128 31 H 3.642011 4.851628 4.960281 6.085353 6.250834 32 H 2.951307 4.614438 5.157368 5.675419 6.535642 33 H 3.139755 3.783049 3.459889 5.165438 4.685005 34 H 2.421760 2.869965 2.956863 4.016064 4.134490 35 H 2.422876 3.527843 4.204815 4.334466 5.401889 36 H 4.945072 3.390354 2.143196 3.863304 1.082414 37 H 4.905523 3.388071 3.860549 2.144817 3.388916 38 H 3.637401 4.833353 4.872784 6.111656 6.167162 39 O 3.889909 4.871441 5.784524 5.181157 6.798700 40 O 4.415049 5.059690 6.298106 4.726594 7.099109 41 C 4.417995 5.675852 6.737343 5.917133 7.826655 42 C 4.343127 5.449951 6.700858 5.385041 7.700314 43 H 5.492039 6.692984 7.721384 6.883826 8.770112 44 H 4.266261 5.771326 6.776144 6.212593 7.980571 45 H 5.362537 6.473643 7.753963 6.317757 8.730807 46 H 3.680204 4.912932 6.208304 4.908407 7.266496 6 7 8 9 10 6 C 0.000000 7 C 1.387862 0.000000 8 O 4.429591 5.312964 0.000000 9 Si 5.197561 6.072842 3.276627 0.000000 10 H 3.837540 4.623401 2.823113 1.473455 0.000000 11 C 5.174165 5.464715 2.806263 5.674300 4.872545 12 C 5.221121 5.458048 2.812844 3.964364 3.312711 13 C 5.984282 6.763548 5.087643 1.858872 2.681793 14 C 7.235695 8.088195 6.061932 2.850222 3.966413 15 C 5.694919 6.266730 5.764652 2.831689 3.007589 16 C 8.078009 8.851423 7.383285 4.146880 5.092389 17 C 6.731922 7.222659 7.143777 4.137287 4.388096 18 C 7.856602 8.467897 7.852483 4.657804 5.262212 19 H 7.702473 8.651321 5.953632 2.974923 4.313427 20 H 4.874040 5.305191 5.403065 2.945855 2.583209 21 H 9.066756 9.886760 8.184717 4.995603 6.057787 22 H 6.834430 7.150861 7.794819 4.979318 4.979141 23 H 8.714648 9.270817 8.927723 5.740708 6.310786 24 H 5.855505 6.259115 2.781589 3.457816 3.229899 25 H 4.952953 5.031145 3.469840 3.882067 3.065272 26 C 6.415308 6.609936 3.559422 5.987355 5.407228 27 C 6.202615 6.241174 3.831881 5.466682 4.834252 28 H 2.144813 1.082621 6.362020 6.928256 5.504721 29 H 3.863231 3.384117 4.369842 5.825433 4.528861 30 H 2.157671 3.393656 2.574852 3.797254 2.739016 31 H 7.176897 7.247089 4.581836 7.073676 6.463954 32 H 6.953026 7.319840 3.419387 5.796247 5.476500 33 H 6.055211 5.856335 4.494396 6.091046 5.251342 34 H 4.947410 4.995359 3.616624 6.331475 5.334642 35 H 5.503846 5.956022 2.891650 6.068626 5.373512 36 H 3.388767 2.148274 6.117316 7.051308 5.595358 37 H 1.082493 2.145682 5.014303 5.515987 4.295996 38 H 7.187476 7.210528 4.596101 5.858443 5.430536 39 O 6.296061 7.021584 3.381147 1.654553 2.569703 40 O 5.753628 6.862886 3.253070 1.647605 2.677922 41 C 7.135666 8.000419 3.545450 2.528383 3.614165 42 C 6.590055 7.651222 3.080147 2.519232 3.512751 43 H 8.045502 8.913873 4.626463 3.096951 4.384940 44 H 7.510665 8.302089 3.523867 3.390210 4.213666 45 H 7.487312 8.612484 4.028355 3.404260 4.509872 46 H 6.195391 7.259758 2.300448 3.022832 3.604548 11 12 13 14 15 11 C 0.000000 12 C 2.702959 0.000000 13 C 7.397425 5.454493 0.000000 14 C 8.520928 6.605549 1.398517 0.000000 15 C 7.792304 5.766865 1.395731 2.398748 0.000000 16 C 9.790432 7.783512 2.423503 1.386773 2.773277 17 C 9.164234 7.085735 2.425108 2.776027 1.389602 18 C 10.076736 7.991549 2.799028 2.403944 2.402383 19 H 8.515631 6.739289 2.152235 1.084576 3.384766 20 H 7.162511 5.184980 2.151174 3.386495 1.085437 21 H 10.665407 8.686370 3.403201 2.145487 3.856116 22 H 9.621488 7.546041 3.403873 3.858805 2.148036 23 H 11.129506 9.015769 3.881950 3.385148 3.384845 24 H 3.352542 1.092283 4.989071 5.994018 5.515899 25 H 3.528518 1.089594 5.085351 6.324557 5.157003 26 C 1.532674 2.471533 7.685469 8.741117 8.136033 27 C 2.451724 1.536530 6.963830 8.081559 7.252827 28 H 6.503890 6.494337 7.426070 8.720387 6.788587 29 H 3.197384 3.044119 7.000874 8.360878 6.797442 30 H 4.224304 4.329826 5.035273 6.152658 5.265584 31 H 2.185129 3.441894 8.756729 9.817115 9.170392 32 H 2.161260 2.778145 7.550828 8.476150 8.175520 33 H 2.754135 2.168659 7.473441 8.679350 7.575013 34 H 1.092411 3.214669 7.951408 9.159400 8.177953 35 H 1.089199 3.610558 7.857975 8.901297 8.365727 36 H 5.385284 5.287736 7.803532 9.196021 7.226154 37 H 6.065412 6.136862 6.119551 7.264522 5.822240 38 H 3.425575 2.182893 7.264856 8.291413 7.593041 39 O 5.377609 3.371775 2.970073 3.662858 3.941701 40 O 6.003420 4.894293 2.858207 3.262280 4.058617 41 C 5.675967 4.163072 3.853803 4.166155 5.051260 42 C 5.648887 4.713740 3.957571 4.240001 5.209346 43 H 6.744425 5.101549 3.955611 3.918545 5.223596 44 H 5.219416 3.887644 4.843632 5.229728 5.954865 45 H 6.561905 5.763138 4.546542 4.513266 5.882265 46 H 4.805241 4.346858 4.693988 5.169150 5.820484 16 17 18 19 20 16 C 0.000000 17 C 2.406104 0.000000 18 C 1.390411 1.387627 0.000000 19 H 2.139408 3.860514 3.383573 0.000000 20 H 3.858632 2.140548 3.381487 4.287763 0.000000 21 H 1.082855 3.386927 2.147099 2.463046 4.941447 22 H 3.388152 1.082784 2.145868 4.943276 2.463112 23 H 2.147091 2.145142 1.082926 4.276067 4.275103 24 H 7.217155 6.826213 7.577599 6.008913 5.126527 25 H 7.383487 6.410675 7.419854 6.627192 4.468518 26 C 10.010485 9.487521 10.344659 8.688266 7.566668 27 C 9.256282 8.542101 9.460452 8.168193 6.634507 28 H 9.362663 7.593017 8.856857 9.352210 5.826626 29 H 9.356169 7.987922 9.190958 8.754207 5.856410 30 H 7.239235 6.503611 7.391029 6.351717 4.720121 31 H 11.078429 10.510188 11.391840 9.761953 8.565571 32 H 9.789095 9.531603 10.263212 8.295080 7.738358 33 H 9.786576 8.820862 9.849055 8.875428 6.833747 34 H 10.371538 9.516089 10.530658 9.254975 7.434574 35 H 10.211078 9.749388 10.591464 8.797447 7.804107 36 H 9.960849 8.173812 9.503534 9.788655 6.166162 37 H 8.020887 6.741883 7.788855 7.734448 5.111620 38 H 9.435545 8.827935 9.675498 8.341598 7.053990 39 O 4.948798 5.161433 5.577235 3.540587 4.041655 40 O 4.606315 5.205774 5.427411 2.902562 4.344014 41 C 5.498219 6.200097 6.386135 3.660531 5.291030 42 C 5.609350 6.378803 6.544798 3.653175 5.453652 43 H 5.144246 6.201003 6.166348 3.256508 5.651430 44 H 6.546130 7.142616 7.395690 4.734327 6.076445 45 H 5.805422 6.929333 6.895276 3.713778 6.265481 46 H 6.546898 7.077099 7.386382 4.673741 5.887950 21 22 23 24 25 21 H 0.000000 22 H 4.281997 0.000000 23 H 2.472195 2.472291 0.000000 24 H 8.046720 7.411755 8.615457 0.000000 25 H 8.343844 6.760015 8.400732 1.758697 0.000000 26 C 10.848606 9.974169 11.392233 2.933375 3.416245 27 C 10.139247 8.951325 10.468639 2.189421 2.213525 28 H 10.393631 7.390061 9.573633 7.295721 6.000142 29 H 10.385546 8.098418 10.119880 4.115188 2.771703 30 H 8.135384 6.940402 8.375183 4.665046 4.422732 31 H 11.917371 10.960060 12.431436 3.938756 4.287256 32 H 10.552131 10.120839 11.324630 2.825138 3.839039 33 H 10.722889 9.107379 10.823830 3.059878 2.429949 34 H 11.297553 9.864226 11.556409 4.076717 3.799688 35 H 11.037324 10.264797 11.657446 4.075163 4.492605 36 H 11.033380 8.001960 10.291440 6.277858 4.746510 37 H 8.963355 6.835731 8.592698 6.671523 5.882370 38 H 10.271596 9.257236 10.660633 2.430356 2.722523 39 O 5.672923 5.998070 6.628721 2.503976 3.495522 40 O 5.218626 6.138482 6.472021 4.304151 5.105626 41 C 6.022021 7.130389 7.417813 3.184829 4.578159 42 C 6.109579 7.328901 7.585815 3.948515 5.185038 43 H 5.508274 7.186469 7.133814 4.079537 5.424451 44 H 7.066730 8.026646 8.425770 2.859082 4.500820 45 H 6.125450 7.934978 7.882605 4.955478 6.259963 46 H 7.108999 7.959776 8.446221 3.719233 4.979324 26 27 28 29 30 26 C 0.000000 27 C 1.532559 0.000000 28 H 7.650654 7.253387 0.000000 29 H 3.806007 3.200855 4.275672 0.000000 30 H 5.431960 5.468929 4.290392 4.282013 0.000000 31 H 1.089765 2.187897 8.245854 4.284206 6.342844 32 H 1.093361 2.160636 8.386866 4.730057 5.665779 33 H 2.153025 1.093089 6.801387 2.557160 5.702895 34 H 2.171175 2.807538 5.970896 2.614827 4.455373 35 H 2.216706 3.428384 6.973771 4.126036 4.339742 36 H 6.224920 5.643110 2.472656 2.461722 4.946515 37 H 7.349014 7.193487 2.471541 4.945716 2.487549 38 H 2.187464 1.089877 8.204820 4.131479 6.404534 39 O 5.269896 4.690595 7.964550 5.939548 4.824231 40 O 6.433945 6.281329 7.723277 6.817397 3.934077 41 C 5.517624 5.277796 8.975703 6.891342 5.362311 42 C 5.861553 5.895052 8.599528 7.053005 4.606872 43 H 6.494961 6.182581 9.855391 7.866507 6.310229 44 H 4.847288 4.738239 9.325916 6.788559 5.724003 45 H 6.750296 6.878552 9.535263 8.123672 5.457944 46 H 5.134656 5.399363 8.246955 6.548393 4.117730 31 32 33 34 35 31 H 0.000000 32 H 1.761905 0.000000 33 H 2.464389 3.052878 0.000000 34 H 2.463435 3.061748 2.667663 0.000000 35 H 2.677097 2.472717 3.809809 1.770488 0.000000 36 H 6.637928 7.140832 4.928336 4.654635 6.117550 37 H 8.135142 7.810569 7.104044 5.898911 6.276921 38 H 2.598008 2.477541 1.758433 3.830889 4.308446 39 O 6.317722 4.908078 5.491464 6.168171 5.834400 40 O 7.509570 6.050140 7.026504 6.789767 6.108996 41 C 6.527651 4.897303 6.223399 6.616658 5.905492 42 C 6.891041 5.269098 6.790588 6.584586 5.656209 43 H 7.474319 5.831384 7.130241 7.685248 6.976521 44 H 5.786493 4.099494 5.765467 6.218864 5.424744 45 H 7.740268 6.061808 7.809935 7.529670 6.456650 46 H 6.133582 4.540971 6.289682 5.766440 4.687475 36 37 38 39 40 36 H 0.000000 37 H 4.283139 0.000000 38 H 6.517302 8.167908 0.000000 39 O 7.610740 6.798285 4.820637 0.000000 40 O 8.092079 5.892376 6.711491 2.486462 0.000000 41 C 8.696741 7.565895 5.352080 1.427819 2.384559 42 C 8.674947 6.857915 6.207719 2.395721 1.429553 43 H 9.620994 8.419606 6.130222 2.059505 2.901420 44 H 8.810375 8.042007 4.709951 2.061571 3.286142 45 H 9.722553 7.658514 7.136367 3.289449 2.057585 46 H 8.255410 6.519290 5.824119 2.901036 2.058996 41 42 43 44 45 41 C 0.000000 42 C 1.536849 0.000000 43 H 1.093775 2.184414 0.000000 44 H 1.091030 2.182955 1.775725 0.000000 45 H 2.181703 1.090580 2.378850 2.751213 0.000000 46 H 2.175879 1.088713 3.045460 2.377766 1.787556 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): 0.3102432 0.1452941 0.1147724 Leave Link 202 at Wed Mar 14 11:49:20 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 -- -78.07869 -67.01962 -19.61230 -19.61028 -19.56368 Alpha occ. eigenvalues -- -10.57994 -10.57165 -10.55430 -10.54968 -10.54933 Alpha occ. eigenvalues -- -10.54869 -10.54823 -10.54641 -10.54451 -10.54419 Alpha occ. eigenvalues -- -10.54371 -10.54103 -10.54084 -10.54020 -10.53984 Alpha occ. eigenvalues -- -10.53551 -10.53224 -10.52591 -6.88752 -5.55513 Alpha occ. eigenvalues -- -5.00420 -5.00407 -5.00314 -3.86756 -3.86547 Alpha occ. eigenvalues -- -3.86523 -1.15442 -1.09819 -1.07443 -0.97081 Alpha occ. eigenvalues -- -0.96034 -0.92727 -0.85666 -0.85194 -0.84411 Alpha occ. eigenvalues -- -0.84309 -0.82001 -0.81716 -0.76744 -0.69760 Alpha occ. eigenvalues -- -0.69495 -0.69306 -0.68651 -0.68333 -0.66222 Alpha occ. eigenvalues -- -0.62446 -0.61540 -0.59040 -0.58452 -0.56421 Alpha occ. eigenvalues -- -0.55174 -0.55050 -0.54572 -0.52677 -0.52031 Alpha occ. eigenvalues -- -0.51852 -0.51648 -0.50180 -0.49504 -0.48870 Alpha occ. eigenvalues -- -0.48744 -0.48438 -0.47598 -0.46959 -0.46215 Alpha occ. eigenvalues -- -0.44513 -0.44139 -0.43665 -0.42858 -0.42456 Alpha occ. eigenvalues -- -0.41846 -0.40988 -0.40832 -0.40384 -0.40220 Alpha occ. eigenvalues -- -0.39990 -0.39654 -0.39048 -0.37395 -0.34219 Alpha occ. eigenvalues -- -0.33760 -0.33214 -0.32974 -0.31706 -0.31310 Alpha occ. eigenvalues -- -0.31133 -0.31032 Alpha virt. eigenvalues -- -0.00305 0.00228 0.01365 0.01915 0.05909 Alpha virt. eigenvalues -- 0.06909 0.07337 0.07754 0.08522 0.09137 Alpha virt. eigenvalues -- 0.09292 0.10253 0.10740 0.11022 0.11312 Alpha virt. eigenvalues -- 0.12253 0.12543 0.12852 0.13170 0.13425 Alpha virt. eigenvalues -- 0.13735 0.14038 0.14369 0.14452 0.14955 Alpha virt. eigenvalues -- 0.15716 0.16152 0.16548 0.16880 0.17220 Alpha virt. eigenvalues -- 0.17772 0.18064 0.19187 0.19568 0.19812 Alpha virt. eigenvalues -- 0.19978 0.20696 0.20800 0.21421 0.21866 Alpha virt. eigenvalues -- 0.22373 0.22623 0.22847 0.23457 0.23583 Alpha virt. eigenvalues -- 0.23865 0.24217 0.24560 0.24957 0.25476 Alpha virt. eigenvalues -- 0.25927 0.26192 0.26354 0.26915 0.27123 Alpha virt. eigenvalues -- 0.27613 0.28108 0.28184 0.28261 0.28530 Alpha virt. eigenvalues -- 0.28979 0.29159 0.30219 0.30496 0.30792 Alpha virt. eigenvalues -- 0.31237 0.31667 0.32549 0.33827 0.33871 Alpha virt. eigenvalues -- 0.34505 0.34915 0.35607 0.35992 0.36443 Alpha virt. eigenvalues -- 0.36801 0.37404 0.37499 0.38372 0.38703 Alpha virt. eigenvalues -- 0.39136 0.39402 0.39781 0.40108 0.40228 Alpha virt. eigenvalues -- 0.41189 0.41456 0.41750 0.42487 0.42870 Alpha virt. eigenvalues -- 0.43302 0.43511 0.43644 0.44067 0.44304 Alpha virt. eigenvalues -- 0.44469 0.44779 0.44842 0.45155 0.45304 Alpha virt. eigenvalues -- 0.45515 0.45844 0.45882 0.46295 0.46541 Alpha virt. eigenvalues -- 0.47009 0.47173 0.47879 0.48483 0.48830 Alpha virt. eigenvalues -- 0.49103 0.49356 0.49908 0.50334 0.50535 Alpha virt. eigenvalues -- 0.50778 0.51356 0.51677 0.52192 0.52365 Alpha virt. eigenvalues -- 0.52670 0.52892 0.53553 0.53694 0.53853 Alpha virt. eigenvalues -- 0.54590 0.54793 0.55198 0.55560 0.55726 Alpha virt. eigenvalues -- 0.56256 0.57193 0.57465 0.58765 0.59653 Alpha virt. eigenvalues -- 0.60396 0.60896 0.61132 0.62553 0.63145 Alpha virt. eigenvalues -- 0.63358 0.64040 0.64582 0.65968 0.66500 Alpha virt. eigenvalues -- 0.67246 0.67396 0.68470 0.68719 0.68849 Alpha virt. eigenvalues -- 0.70278 0.70677 0.71214 0.71688 0.72581 Alpha virt. eigenvalues -- 0.72875 0.73325 0.73971 0.74706 0.75168 Alpha virt. eigenvalues -- 0.75598 0.76168 0.76791 0.77269 0.77694 Alpha virt. eigenvalues -- 0.78054 0.78419 0.79151 0.79267 0.79847 Alpha virt. eigenvalues -- 0.80205 0.81062 0.81358 0.82032 0.82805 Alpha virt. eigenvalues -- 0.83808 0.84226 0.84684 0.84811 0.86193 Alpha virt. eigenvalues -- 0.86381 0.87575 0.88818 0.89141 0.89321 Alpha virt. eigenvalues -- 0.90127 0.90554 0.91264 0.92276 0.92631 Alpha virt. eigenvalues -- 0.93329 0.93470 0.93680 0.93822 0.94175 Alpha virt. eigenvalues -- 0.94682 0.95216 0.95564 0.96108 0.97516 Alpha virt. eigenvalues -- 0.98256 0.98523 0.99642 1.00634 1.01007 Alpha virt. eigenvalues -- 1.03226 1.03705 1.04114 1.04343 1.05286 Alpha virt. eigenvalues -- 1.05621 1.05895 1.06030 1.06584 1.06831 Alpha virt. eigenvalues -- 1.07934 1.09276 1.09556 1.09806 1.10711 Alpha virt. eigenvalues -- 1.11139 1.11621 1.12290 1.13080 1.13699 Alpha virt. eigenvalues -- 1.14845 1.15161 1.15738 1.16227 1.16509 Alpha virt. eigenvalues -- 1.17325 1.18629 1.19185 1.20112 1.20618 Alpha virt. eigenvalues -- 1.20969 1.21390 1.22137 1.22922 1.23479 Alpha virt. eigenvalues -- 1.24340 1.25022 1.25605 1.25953 1.26580 Alpha virt. eigenvalues -- 1.26680 1.27304 1.27685 1.27962 1.28455 Alpha virt. eigenvalues -- 1.28716 1.29210 1.30231 1.30605 1.31176 Alpha virt. eigenvalues -- 1.32408 1.32657 1.33188 1.33638 1.33979 Alpha virt. eigenvalues -- 1.35562 1.37273 1.37533 1.39522 1.40500 Alpha virt. eigenvalues -- 1.41770 1.42767 1.43308 1.44774 1.45645 Alpha virt. eigenvalues -- 1.46310 1.47002 1.47330 1.47626 1.48667 Alpha virt. eigenvalues -- 1.49391 1.49854 1.50291 1.51324 1.51654 Alpha virt. eigenvalues -- 1.52344 1.52595 1.53129 1.54511 1.54788 Alpha virt. eigenvalues -- 1.55418 1.56349 1.56833 1.57254 1.57869 Alpha virt. eigenvalues -- 1.58776 1.59345 1.59949 1.61154 1.61918 Alpha virt. eigenvalues -- 1.62187 1.62526 1.62821 1.63487 1.63546 Alpha virt. eigenvalues -- 1.64397 1.65211 1.65492 1.66521 1.66652 Alpha virt. eigenvalues -- 1.66959 1.67445 1.68544 1.69038 1.69593 Alpha virt. eigenvalues -- 1.70994 1.71139 1.71627 1.72213 1.72593 Alpha virt. eigenvalues -- 1.73255 1.73653 1.74499 1.74914 1.75192 Alpha virt. eigenvalues -- 1.75714 1.76060 1.76606 1.76783 1.77288 Alpha virt. eigenvalues -- 1.77715 1.78253 1.79028 1.80048 1.80904 Alpha virt. eigenvalues -- 1.81294 1.82573 1.83837 1.84059 1.84755 Alpha virt. eigenvalues -- 1.85185 1.86299 1.86875 1.87261 1.89383 Alpha virt. eigenvalues -- 1.89782 1.90434 1.90686 1.91209 1.93404 Alpha virt. eigenvalues -- 1.93804 1.94186 1.94675 1.95230 1.97528 Alpha virt. eigenvalues -- 1.98516 1.99403 1.99989 2.00086 2.01471 Alpha virt. eigenvalues -- 2.01911 2.02371 2.03115 2.03194 2.04616 Alpha virt. eigenvalues -- 2.05300 2.05956 2.06300 2.07387 2.08028 Alpha virt. eigenvalues -- 2.08717 2.09418 2.09753 2.10687 2.11587 Alpha virt. eigenvalues -- 2.12169 2.12596 2.14196 2.14749 2.15204 Alpha virt. eigenvalues -- 2.15552 2.16017 2.16580 2.17589 2.18467 Alpha virt. eigenvalues -- 2.19224 2.20352 2.20617 2.21187 2.22147 Alpha virt. eigenvalues -- 2.23134 2.24187 2.25493 2.26009 2.26395 Alpha virt. eigenvalues -- 2.26851 2.27461 2.28603 2.29091 2.30427 Alpha virt. eigenvalues -- 2.30970 2.32417 2.34481 2.35191 2.35978 Alpha virt. eigenvalues -- 2.36484 2.38872 2.39501 2.40949 2.41489 Alpha virt. eigenvalues -- 2.41805 2.42376 2.42796 2.42974 2.44133 Alpha virt. eigenvalues -- 2.44722 2.46337 2.46666 2.47732 2.48599 Alpha virt. eigenvalues -- 2.49849 2.50297 2.51001 2.51697 2.52322 Alpha virt. eigenvalues -- 2.53631 2.54663 2.55984 2.57091 2.57870 Alpha virt. eigenvalues -- 2.58407 2.58704 2.59876 2.60231 2.60615 Alpha virt. eigenvalues -- 2.61426 2.62381 2.63060 2.63141 2.63181 Alpha virt. eigenvalues -- 2.63740 2.63969 2.64706 2.65103 2.65793 Alpha virt. eigenvalues -- 2.66175 2.66743 2.67161 2.67548 2.67757 Alpha virt. eigenvalues -- 2.67939 2.68279 2.68693 2.69384 2.69605 Alpha virt. eigenvalues -- 2.69998 2.70383 2.70648 2.71446 2.71821 Alpha virt. eigenvalues -- 2.72522 2.72881 2.73908 2.74132 2.74964 Alpha virt. eigenvalues -- 2.75636 2.76043 2.76541 2.76776 2.77397 Alpha virt. eigenvalues -- 2.78227 2.78356 2.78740 2.78897 2.79344 Alpha virt. eigenvalues -- 2.79574 2.80896 2.82331 2.82513 2.82584 Alpha virt. eigenvalues -- 2.83286 2.83760 2.84678 2.85939 2.86254 Alpha virt. eigenvalues -- 2.86604 2.87297 2.87423 2.88753 2.89689 Alpha virt. eigenvalues -- 2.90564 2.90935 2.91992 2.92265 2.92839 Alpha virt. eigenvalues -- 2.93349 2.93653 2.94518 2.96249 2.96902 Alpha virt. eigenvalues -- 2.98294 2.99060 2.99185 3.00652 3.01878 Alpha virt. eigenvalues -- 3.03663 3.04017 3.04746 3.05015 3.06300 Alpha virt. eigenvalues -- 3.07504 3.08121 3.09014 3.09325 3.10178 Alpha virt. eigenvalues -- 3.10937 3.12106 3.12799 3.13132 3.13520 Alpha virt. eigenvalues -- 3.13865 3.14204 3.14926 3.15698 3.15909 Alpha virt. eigenvalues -- 3.16335 3.16893 3.17201 3.17394 3.18491 Alpha virt. eigenvalues -- 3.19498 3.19717 3.20250 3.20364 3.21363 Alpha virt. eigenvalues -- 3.22265 3.23052 3.23836 3.24395 3.24659 Alpha virt. eigenvalues -- 3.25155 3.26107 3.26238 3.27389 3.28209 Alpha virt. eigenvalues -- 3.29085 3.29275 3.30199 3.30941 3.31566 Alpha virt. eigenvalues -- 3.31716 3.32275 3.33031 3.33754 3.34751 Alpha virt. eigenvalues -- 3.35035 3.35380 3.35760 3.36626 3.37126 Alpha virt. eigenvalues -- 3.37383 3.38127 3.38495 3.39124 3.39188 Alpha virt. eigenvalues -- 3.40124 3.40652 3.41075 3.41700 3.42133 Alpha virt. eigenvalues -- 3.42179 3.43240 3.43882 3.44873 3.45310 Alpha virt. eigenvalues -- 3.46398 3.46667 3.47027 3.47606 3.48114 Alpha virt. eigenvalues -- 3.48206 3.49254 3.49470 3.49804 3.50008 Alpha virt. eigenvalues -- 3.51374 3.51494 3.52395 3.52647 3.53760 Alpha virt. eigenvalues -- 3.54224 3.55324 3.55936 3.56208 3.56440 Alpha virt. eigenvalues -- 3.57620 3.58172 3.58598 3.59052 3.60565 Alpha virt. eigenvalues -- 3.62232 3.64736 3.65813 3.66443 3.67065 Alpha virt. eigenvalues -- 3.67281 3.68638 3.69470 3.71290 3.73370 Alpha virt. eigenvalues -- 3.73564 3.73965 3.75016 3.75454 3.76192 Alpha virt. eigenvalues -- 3.79386 3.80362 3.83243 3.83957 3.85833 Alpha virt. eigenvalues -- 3.86774 3.88664 3.89913 3.90798 3.93060 Alpha virt. eigenvalues -- 3.93791 3.94855 3.95297 3.96512 3.98758 Alpha virt. eigenvalues -- 4.01429 4.02401 4.02556 4.03392 4.04441 Alpha virt. eigenvalues -- 4.04683 4.04724 4.07045 4.07298 4.07900 Alpha virt. eigenvalues -- 4.11168 4.11398 4.11964 4.14337 4.15138 Alpha virt. eigenvalues -- 4.16225 4.16327 4.16752 4.17338 4.17553 Alpha virt. eigenvalues -- 4.18102 4.18329 4.19260 4.19579 4.20381 Alpha virt. eigenvalues -- 4.21158 4.21472 4.23712 4.25740 4.26892 Alpha virt. eigenvalues -- 4.27730 4.27853 4.29419 4.31160 4.32329 Alpha virt. eigenvalues -- 4.32802 4.34527 4.35228 4.37393 4.37854 Alpha virt. eigenvalues -- 4.40493 4.42930 4.43735 4.48564 4.54277 Alpha virt. eigenvalues -- 4.56205 4.57261 4.58213 4.59667 4.59935 Alpha virt. eigenvalues -- 4.60074 4.60163 4.60706 4.61732 4.63346 Alpha virt. eigenvalues -- 4.64411 4.64800 4.66692 4.67580 4.77196 Alpha virt. eigenvalues -- 4.79383 4.81489 4.81992 4.83763 4.84352 Alpha virt. eigenvalues -- 4.84982 4.88494 4.88763 4.91977 5.11173 Alpha virt. eigenvalues -- 5.12132 5.12467 5.12851 5.23381 5.23807 Alpha virt. eigenvalues -- 5.24158 5.24242 5.24585 5.25183 5.25731 Alpha virt. eigenvalues -- 5.27312 5.29380 5.29998 5.32119 5.32308 Alpha virt. eigenvalues -- 5.34666 5.36985 5.37633 5.38852 5.43841 Alpha virt. eigenvalues -- 5.44455 5.47552 5.47913 5.48548 5.55546 Alpha virt. eigenvalues -- 5.63539 5.72040 5.78628 5.80766 5.89214 Alpha virt. eigenvalues -- 5.94229 6.00511 6.45590 6.47942 6.55985 Alpha virt. eigenvalues -- 6.61554 6.63899 6.66282 6.75000 6.75508 Alpha virt. eigenvalues -- 6.78857 6.81830 6.83550 6.84156 6.96933 Alpha virt. eigenvalues -- 7.01621 7.07397 7.08666 7.16883 7.24070 Alpha virt. eigenvalues -- 7.88166 8.05843 8.26729 12.11154 16.78225 Alpha virt. eigenvalues -- 22.10259 22.13096 22.48257 22.52184 22.52883 Alpha virt. eigenvalues -- 22.57890 22.63846 22.68004 22.69507 22.69866 Alpha virt. eigenvalues -- 22.71043 22.72467 22.79360 22.83002 22.85277 Alpha virt. eigenvalues -- 22.89125 23.20698 23.24552 44.08988 44.14741 Alpha virt. eigenvalues -- 44.18716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.131630 0.199382 -0.030795 -0.021197 0.001421 0.013547 2 C 0.199382 5.690233 0.404798 0.190490 -0.033982 -0.018934 3 C -0.030795 0.404798 5.100728 -0.037662 0.488922 -0.067776 4 C -0.021197 0.190490 -0.037662 5.293272 -0.064282 0.411828 5 C 0.001421 -0.033982 0.488922 -0.064282 4.946970 -0.025082 6 C 0.013547 -0.018934 -0.067776 0.411828 -0.025082 5.001264 7 C -0.001832 -0.067924 -0.031968 -0.017619 0.489036 0.472703 8 O 0.632522 -0.105637 0.000149 0.028066 -0.000159 0.003974 9 Si 0.006438 -0.001126 0.000655 -0.003051 0.000008 0.000061 10 H 0.005377 0.005041 -0.000237 -0.012978 0.000559 0.001031 11 C 0.314900 -0.063185 0.010287 0.006133 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0.000002 9 Si 0.000006 -0.000027 -0.000026 -0.000054 -0.000082 -0.000001 10 H 0.000001 0.000016 0.000009 0.000010 0.000000 0.000002 11 C -0.038008 -0.043901 0.005127 0.417716 0.402729 0.000032 12 C 0.005824 0.004813 -0.049523 0.005345 0.005195 0.000076 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 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 0.000000 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 0.000026 0.000444 0.004171 -0.000211 -0.000238 -0.000001 25 H -0.000160 -0.000236 -0.004716 -0.000424 -0.000121 0.000014 26 C 0.424145 0.425607 -0.055879 -0.047524 -0.027123 0.000001 27 C -0.036514 -0.045464 0.444448 -0.000327 0.007511 -0.000018 28 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.003616 29 H 0.000117 -0.000002 0.000912 -0.000856 -0.000066 -0.002430 30 H 0.000002 -0.000007 0.000003 -0.000003 0.000052 0.000042 31 H 0.509196 -0.015628 -0.003653 -0.004983 -0.002805 0.000000 32 H -0.015628 0.509234 0.005725 0.005020 -0.003243 0.000000 33 H -0.003653 0.005725 0.509421 0.000639 -0.000133 -0.000004 34 H -0.004983 0.005020 0.000639 0.479915 -0.007257 0.000007 35 H -0.002805 -0.003243 -0.000133 -0.007257 0.476743 -0.000001 36 H 0.000000 0.000000 -0.000004 0.000007 -0.000001 0.480052 37 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000155 38 H -0.001805 -0.004218 -0.014671 0.000004 -0.000026 0.000000 39 O 0.000000 -0.000056 -0.000021 0.000000 0.000004 0.000000 40 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 41 C -0.000002 0.000076 -0.000002 -0.000002 -0.000001 0.000000 42 C 0.000002 -0.000051 -0.000001 -0.000001 -0.000050 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000242 0.000006 0.000001 -0.000006 0.000000 45 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 46 H -0.000001 0.000061 0.000000 0.000003 0.000100 0.000000 37 38 39 40 41 42 1 P -0.000349 0.003581 -0.000556 0.000249 0.001071 -0.002138 2 C 0.007591 -0.000534 -0.000488 -0.000374 0.000783 -0.000939 3 C -0.001368 -0.000006 -0.000051 0.000024 0.000029 -0.000012 4 C -0.038016 0.000063 0.000071 -0.001044 -0.000253 0.000393 5 C 0.005589 -0.000004 0.000003 -0.000004 -0.000002 0.000003 6 C 0.422319 -0.000002 0.000018 -0.000086 -0.000013 0.000047 7 C -0.036873 0.000000 -0.000002 0.000008 0.000002 -0.000004 8 O -0.000037 -0.000315 -0.003590 -0.001545 0.009305 -0.019284 9 Si 0.000014 -0.000036 0.415888 0.449672 -0.042356 -0.056510 10 H 0.000096 -0.000006 -0.020038 -0.018807 -0.004378 0.006911 11 C 0.000019 0.006959 -0.000103 -0.000031 -0.000023 0.000195 12 C 0.000001 -0.038057 -0.009511 -0.000376 -0.000739 -0.000651 13 C 0.000001 0.000000 -0.026188 -0.044369 0.013509 -0.002986 14 C 0.000001 0.000000 0.001176 0.012725 -0.000982 -0.002242 15 C 0.000000 0.000000 -0.002001 -0.002090 0.000044 -0.000348 16 C 0.000000 0.000000 0.000721 0.001103 -0.000199 -0.000134 17 C -0.000001 0.000000 0.000339 -0.000129 -0.000066 0.000074 18 C 0.000000 0.000000 -0.000110 -0.000010 0.000034 -0.000029 19 H 0.000000 0.000000 -0.001507 0.006973 -0.000820 -0.001319 20 H 0.000010 0.000000 0.000042 0.000082 -0.000055 -0.000049 21 H 0.000000 0.000000 0.000008 -0.000019 -0.000006 0.000003 22 H 0.000000 0.000000 0.000002 0.000001 -0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000001 -0.006291 0.015285 0.000137 -0.002682 0.001190 25 H 0.000003 -0.002544 -0.000947 -0.000026 0.000190 0.000049 26 C 0.000000 -0.035769 0.000098 0.000006 -0.000268 0.000110 27 C 0.000000 0.426112 0.000520 -0.000022 0.000235 0.000100 28 H -0.003829 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000055 0.000123 -0.000001 0.000000 0.000001 0.000000 30 H -0.003344 0.000003 -0.000131 0.002125 0.000102 -0.000143 31 H 0.000000 -0.001805 0.000000 0.000000 -0.000002 0.000002 32 H 0.000000 -0.004218 -0.000056 0.000000 0.000076 -0.000051 33 H 0.000000 -0.014671 -0.000021 0.000000 -0.000002 -0.000001 34 H 0.000000 0.000004 0.000000 0.000000 -0.000002 -0.000001 35 H -0.000001 -0.000026 0.000004 0.000001 -0.000001 -0.000050 36 H -0.000155 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.480331 0.000000 0.000000 -0.000008 0.000000 0.000001 38 H 0.000000 0.508777 0.000038 0.000000 -0.000032 0.000002 39 O 0.000000 0.000038 7.995059 -0.021825 0.193430 -0.048262 40 O -0.000008 0.000000 -0.021825 7.938624 -0.049910 0.199042 41 C 0.000000 -0.000032 0.193430 -0.049910 4.988262 0.255716 42 C 0.000001 0.000002 -0.048262 0.199042 0.255716 5.016645 43 H 0.000000 -0.000002 -0.039158 0.003265 0.434563 -0.052379 44 H 0.000000 -0.000001 -0.038859 0.005038 0.417668 -0.053571 45 H 0.000000 0.000000 0.003628 -0.031584 -0.032040 0.400684 46 H 0.000001 0.000000 0.004407 -0.038733 -0.059861 0.447455 43 44 45 46 1 P -0.000005 -0.000418 0.000074 -0.002035 2 C 0.000009 0.000018 0.000013 0.000758 3 C 0.000000 -0.000001 0.000000 -0.000041 4 C -0.000002 -0.000005 -0.000003 -0.000044 5 C 0.000000 0.000000 0.000000 0.000003 6 C 0.000000 0.000000 0.000000 0.000004 7 C 0.000000 0.000000 0.000000 -0.000002 8 O 0.000083 -0.000059 0.001175 0.005814 9 Si -0.010260 0.009237 0.000188 -0.010074 10 H -0.000175 0.000280 -0.000408 0.001252 11 C -0.000001 0.000076 0.000003 -0.000195 12 C 0.000017 0.002050 -0.000041 0.001208 13 C -0.001352 -0.000267 0.001767 -0.001291 14 C 0.000414 0.000131 0.000040 0.000287 15 C 0.000252 -0.000008 0.000009 0.000014 16 C -0.000072 0.000012 0.000008 0.000003 17 C -0.000038 0.000000 -0.000001 -0.000004 18 C 0.000029 -0.000001 -0.000001 0.000001 19 H 0.001945 0.000028 -0.000208 0.000225 20 H 0.000009 0.000002 0.000000 0.000007 21 H -0.000008 0.000000 0.000002 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000135 -0.003783 0.000011 -0.000022 25 H -0.000002 0.000036 0.000000 -0.000031 26 C -0.000001 -0.000144 -0.000003 -0.000070 27 C 0.000010 -0.000180 -0.000002 0.000075 28 H 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000001 30 H -0.000007 -0.000006 -0.000002 -0.000428 31 H 0.000000 0.000000 0.000000 -0.000001 32 H 0.000000 0.000242 0.000001 0.000061 33 H 0.000000 0.000006 0.000000 0.000000 34 H 0.000000 0.000001 0.000000 0.000003 35 H 0.000000 -0.000006 0.000000 0.000100 36 H 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000001 38 H -0.000002 -0.000001 0.000000 0.000000 39 O -0.039158 -0.038859 0.003628 0.004407 40 O 0.003265 0.005038 -0.031584 -0.038733 41 C 0.434563 0.417668 -0.032040 -0.059861 42 C -0.052379 -0.053571 0.400684 0.447455 43 H 0.559097 -0.034868 -0.008213 0.007413 44 H -0.034868 0.558960 0.005974 -0.006238 45 H -0.008213 0.005974 0.563290 -0.034212 46 H 0.007413 -0.006238 -0.034212 0.532175 Mulliken charges: 1 1 P 0.671868 2 C -0.053148 3 C -0.198851 4 C -0.190002 5 C -0.183381 6 C -0.153386 7 C -0.149983 8 O -0.626791 9 Si 0.678586 10 H -0.081174 11 C -0.400493 12 C -0.459558 13 C -0.109329 14 C -0.167311 15 C -0.181221 16 C -0.181179 17 C -0.183116 18 C -0.142084 19 H 0.161709 20 H 0.160817 21 H 0.162852 22 H 0.163090 23 H 0.165164 24 H 0.201959 25 H 0.195007 26 C -0.256676 27 C -0.278389 28 H 0.168428 29 H 0.188719 30 H 0.206391 31 H 0.155293 32 H 0.162171 33 H 0.164751 34 H 0.193657 35 H 0.175231 36 H 0.167215 37 H 0.167949 38 H 0.158655 39 O -0.417331 40 O -0.408085 41 C -0.120328 42 C -0.087521 43 H 0.139303 44 H 0.138655 45 H 0.129850 46 H 0.152016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.671868 2 C -0.053148 3 C -0.010131 4 C 0.016389 5 C -0.016166 6 C 0.014563 7 C 0.018444 8 O -0.626791 9 Si 0.597412 11 C -0.031605 12 C -0.062592 13 C -0.109329 14 C -0.005601 15 C -0.020404 16 C -0.018327 17 C -0.020026 18 C 0.023080 26 C 0.060788 27 C 0.045017 39 O -0.417331 40 O -0.408085 41 C 0.157630 42 C 0.194345 APT charges: 1 1 P 0.683950 2 C -0.202636 3 C -0.582860 4 C -0.324510 5 C -0.774616 6 C -0.609694 7 C -0.683572 8 O -0.642291 9 Si 0.378662 10 H -0.091917 11 C -1.125642 12 C -0.161285 13 C -0.540887 14 C -0.443135 15 C -0.189952 16 C -0.763742 17 C -0.615516 18 C -0.830082 19 H 0.373054 20 H -0.010609 21 H 1.103588 22 H 0.702894 23 H 1.263684 24 H 0.226056 25 H 0.203811 26 C -1.356226 27 C -1.268088 28 H 0.991119 29 H 0.491660 30 H 0.140401 31 H 0.983128 32 H 0.276116 33 H 0.511189 34 H 0.576219 35 H 0.555047 36 H 0.939617 37 H 0.598028 38 H 0.585405 39 O -0.276071 40 O -0.246981 41 C -1.058319 42 C -0.824688 43 H 0.673856 44 H 0.414160 45 H 0.746205 46 H 0.205470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.683950 2 C -0.202636 3 C -0.091201 4 C -0.184109 5 C 0.165001 6 C -0.011666 7 C 0.307547 8 O -0.642291 9 Si 0.286745 11 C 0.005623 12 C 0.268582 13 C -0.540887 14 C -0.070080 15 C -0.200561 16 C 0.339846 17 C 0.087378 18 C 0.433602 26 C -0.096982 27 C -0.171494 39 O -0.276071 40 O -0.246981 41 C 0.029697 42 C 0.126987 Electronic spatial extent (au): = 9647.8271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5253 Y= 1.6431 Z= -2.6360 Tot= 4.6985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.0625 YY= -131.2018 ZZ= -157.0564 XY= 0.9398 XZ= -3.1780 YZ= -1.7085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7110 YY= 7.5718 ZZ= -18.2828 XY= 0.9398 XZ= -3.1780 YZ= -1.7085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9370 YYY= -1.2604 ZZZ= 16.0627 XYY= -1.3249 XXY= -15.7813 XXZ= -41.9823 XZZ= 5.1182 YZZ= 11.0500 YYZ= 9.6303 XYZ= 6.1677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7488.5358 YYYY= -3276.9608 ZZZZ= -1350.3427 XXXY= -362.2615 XXXZ= -413.9064 YYYX= -237.7863 YYYZ= -97.4933 ZZZX= -604.1456 ZZZY= -85.9817 XXYY= -1910.2228 XXZZ= -1617.0712 YYZZ= -820.8766 XXYZ= -131.0406 YYXZ= -223.9350 ZZXY= -173.1167 N-N= 2.255414570328D+03 E-N=-8.169613476524D+03 KE= 1.550735016960D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 313.938 -3.279 337.029 -16.280 -22.036 272.534 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 14 11:49:22 2018, MaxMem= 3087007744 cpu: 28.3 (Enter /mnt/data/applications/G09/g09/l9999.exe) This type of calculation cannot be archived. WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 30 days 19 hours 11 minutes 48.7 seconds. File lengths (MBytes): RWF= 2930 Int= 0 D2E= 0 Chk= 85 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:49:23 2018.