Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039145/Gau-81446.inp" -scrdir="/home/scan-user-1/run/10039145/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 81447. 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: ES64L-G09RevD.01 24-Apr-2013 22-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.373369.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85279 0.72349 0.44677 C 1.80178 1.41349 -0.05829 C 0.65611 0.73027 -0.64512 C 0.6558 -0.72956 -0.64563 C 1.8012 -1.41369 -0.05934 C 2.85249 -0.7245 0.44622 H -0.60126 2.46615 -0.75784 H 3.7196 1.23098 0.86887 H 1.78425 2.50324 -0.05802 C -0.48497 1.41384 -0.9906 C -0.48562 -1.41237 -0.99152 H 1.78323 -2.50343 -0.05991 H 3.71911 -1.23267 0.86791 H -0.60234 -2.46481 -0.75953 S -1.81058 -0.00002 0.37058 O -3.12565 -0.00007 -0.18007 O -1.42132 -0.00084 1.74027 H -1.17779 -1.09095 -1.76403 H -1.17734 1.09323 -1.76325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852786 0.723486 0.446770 2 6 0 1.801780 1.413488 -0.058286 3 6 0 0.656110 0.730271 -0.645118 4 6 0 0.655803 -0.729562 -0.645631 5 6 0 1.801199 -1.413689 -0.059343 6 6 0 2.852494 -0.724496 0.446220 7 1 0 -0.601262 2.466150 -0.757839 8 1 0 3.719598 1.230985 0.868868 9 1 0 1.784249 2.503237 -0.058018 10 6 0 -0.484974 1.413840 -0.990600 11 6 0 -0.485616 -1.412371 -0.991519 12 1 0 1.783231 -2.503431 -0.059908 13 1 0 3.719109 -1.232666 0.867914 14 1 0 -0.602338 -2.464809 -0.759533 15 16 0 -1.810577 -0.000019 0.370577 16 8 0 -3.125650 -0.000068 -0.180074 17 8 0 -1.421315 -0.000840 1.740274 18 1 0 -1.177790 -1.090945 -1.764028 19 1 0 -1.177344 1.093229 -1.763248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354916 0.000000 3 C 2.453090 1.457298 0.000000 4 C 2.851565 2.500180 1.459833 0.000000 5 C 2.435057 2.827177 2.500185 1.457290 0.000000 6 C 1.447982 2.435057 2.851573 2.453083 1.354918 7 H 4.051964 2.715158 2.146384 3.435896 4.616586 8 H 1.089534 2.137977 3.453669 3.940088 3.396488 9 H 2.136374 1.089890 2.181924 3.474143 3.916963 10 C 3.699089 2.469505 1.374299 2.452458 3.753498 11 C 4.216099 3.753476 2.452437 1.374301 2.469509 12 H 3.437101 3.916963 3.474148 2.181920 1.089890 13 H 2.180461 3.396488 3.940095 3.453661 2.137979 14 H 4.853687 4.616570 3.435887 2.146386 2.715163 15 S 4.719769 3.902698 2.765774 2.765491 3.902335 16 O 6.054598 5.127625 3.879609 3.879213 5.127060 17 O 4.523908 3.952655 3.246585 3.246228 3.952134 18 H 4.942199 4.249656 2.816376 2.177952 3.447389 19 H 4.611164 3.447411 2.177959 2.816392 4.249665 6 7 8 9 10 6 C 0.000000 7 H 4.853701 0.000000 8 H 2.180460 4.779293 0.000000 9 H 3.437101 2.486320 2.494658 0.000000 10 C 4.216115 1.084000 4.601031 2.684375 0.000000 11 C 3.699087 3.887275 5.303979 4.621222 2.826211 12 H 2.136375 5.556046 4.307900 5.006668 4.621250 13 H 1.089534 5.915228 2.463651 4.307900 5.303997 14 H 4.051962 4.930959 5.915210 5.556024 3.887298 15 S 4.719621 2.969470 5.687398 4.401450 2.368338 16 O 6.054358 3.576112 7.033718 5.512580 3.103105 17 O 4.523682 3.605426 5.357773 4.447460 3.214923 18 H 4.611146 3.741353 6.025604 4.960069 2.711482 19 H 4.942213 1.796561 5.561210 3.696886 1.085888 11 12 13 14 15 11 C 0.000000 12 H 2.684395 0.000000 13 H 4.601032 2.494658 0.000000 14 H 1.084005 2.486344 4.779295 0.000000 15 S 2.367608 4.400891 5.687195 2.968532 0.000000 16 O 3.102067 5.511658 7.033371 3.574608 1.425705 17 O 3.214132 4.446654 5.357459 3.604289 1.423937 18 H 1.085905 3.696862 5.561189 1.796568 2.479330 19 H 2.711473 4.960074 6.025616 3.741351 2.479795 16 17 18 19 16 O 0.000000 17 O 2.567585 0.000000 18 H 2.737349 3.678011 0.000000 19 H 2.738181 3.678475 2.184174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0051835 0.7011982 0.6547288 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.390984255730 1.367190400977 0.844272944389 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.404870751711 2.671105212120 -0.110144577381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239868213048 1.380012192789 -1.219096343395 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.239288067125 -1.378672376960 -1.220065772901 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.403772820827 -2.671485047073 -0.112142017904 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.390432455700 -1.369099024371 0.843233595016 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.136220514111 4.660348102616 -1.432108162820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.029021544429 2.326224523690 1.641922565628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.371741962875 4.730432375706 -0.109638130778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.916468041570 2.671770395719 -1.871962707237 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.917681245747 -2.668994388030 -1.873699365553 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.369818221672 -4.730798982576 -0.113209713169 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.028097468350 -2.329401153320 1.640119766897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.138253859430 -4.657813979872 -1.435309358889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.421494672502 -0.000035904797 0.700289041146 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.906622487254 -0.000128501377 -0.340290543653 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.685896098562 -0.001587369952 3.288641256181 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.225700542051 -2.061587276041 -3.333529810742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.224857724196 2.065903410528 -3.332055824358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7167349022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176134889E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.98D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99732 1 1 C 1S 0.00848 0.29613 -0.04790 0.38779 -0.17278 2 1PX -0.00570 -0.09897 0.01419 -0.03800 0.07631 3 1PY -0.00161 -0.04473 0.00724 -0.06441 -0.11996 4 1PZ -0.00227 -0.04785 0.00740 -0.01984 0.03663 5 2 C 1S 0.01807 0.32670 -0.04909 0.17470 -0.38237 6 1PX -0.00965 -0.01730 -0.00023 0.15215 0.03734 7 1PY -0.00713 -0.11649 0.01667 -0.06361 0.00330 8 1PZ -0.00276 -0.00819 0.00172 0.06941 0.01756 9 3 C 1S 0.06068 0.41302 -0.05967 -0.25019 -0.30077 10 1PX -0.02542 0.02942 -0.00348 0.18557 -0.00031 11 1PY -0.01005 -0.06038 0.00582 0.02704 -0.20437 12 1PZ 0.00349 0.03332 0.00416 0.06587 -0.01905 13 4 C 1S 0.06071 0.41304 -0.05967 -0.25025 0.30068 14 1PX -0.02545 0.02945 -0.00348 0.18558 0.00025 15 1PY 0.01004 0.06033 -0.00582 -0.02712 -0.20439 16 1PZ 0.00350 0.03336 0.00416 0.06585 0.01892 17 5 C 1S 0.01808 0.32671 -0.04908 0.17465 0.38238 18 1PX -0.00966 -0.01726 -0.00023 0.15220 -0.03730 19 1PY 0.00714 0.11650 -0.01667 0.06350 0.00334 20 1PZ -0.00276 -0.00811 0.00171 0.06946 -0.01754 21 6 C 1S 0.00848 0.29614 -0.04790 0.38777 0.17286 22 1PX -0.00570 -0.09895 0.01419 -0.03796 -0.07635 23 1PY 0.00162 0.04480 -0.00725 0.06446 -0.11988 24 1PZ -0.00227 -0.04781 0.00739 -0.01979 -0.03672 25 7 H 1S 0.02306 0.06506 -0.01686 -0.10626 -0.14077 26 8 H 1S 0.00150 0.08380 -0.01419 0.14412 -0.06973 27 9 H 1S 0.00608 0.09959 -0.01541 0.04587 -0.17474 28 10 C 1S 0.06745 0.19936 -0.05042 -0.31635 -0.30272 29 1PX -0.00848 0.08851 0.00019 -0.05474 -0.09979 30 1PY -0.02724 -0.06522 0.01344 0.07969 -0.00181 31 1PZ 0.01846 0.02933 0.00667 -0.00866 -0.03429 32 11 C 1S 0.06756 0.19937 -0.05046 -0.31644 0.30264 33 1PX -0.00850 0.08855 0.00021 -0.05479 0.09977 34 1PY 0.02724 0.06516 -0.01344 -0.07967 -0.00190 35 1PZ 0.01852 0.02937 0.00667 -0.00872 0.03428 36 12 H 1S 0.00609 0.09959 -0.01541 0.04585 0.17474 37 13 H 1S 0.00150 0.08380 -0.01419 0.14412 0.06977 38 14 H 1S 0.02311 0.06507 -0.01688 -0.10630 0.14074 39 15 S 1S 0.63389 -0.02779 -0.00739 -0.02250 -0.00001 40 1PX -0.15139 0.12087 0.30240 -0.09623 0.00004 41 1PY -0.00018 0.00000 -0.00014 -0.00001 -0.04854 42 1PZ 0.14322 0.00143 0.36658 0.07502 -0.00005 43 1D 0 0.04150 0.00560 0.07700 0.00422 0.00000 44 1D+1 0.07307 -0.01519 -0.00925 0.01605 -0.00001 45 1D-1 -0.00006 0.00000 -0.00007 -0.00001 0.00367 46 1D+2 0.05206 -0.01261 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 -0.00002 0.00000 -0.00448 48 16 O 1S 0.42852 -0.15850 -0.57010 0.08781 -0.00005 49 1PX 0.22786 -0.04869 -0.17943 0.00867 0.00000 50 1PY -0.00002 0.00000 -0.00002 0.00000 -0.01147 51 1PZ 0.12370 -0.03188 -0.04352 0.03046 -0.00002 52 17 O 1S 0.44561 0.02149 0.58787 0.06692 -0.00004 53 1PX -0.09700 0.01912 -0.02880 -0.02637 0.00001 54 1PY 0.00013 0.00000 0.00012 0.00001 -0.01148 55 1PZ -0.24609 -0.00880 -0.18223 -0.00624 0.00000 56 18 H 1S 0.03846 0.06966 -0.03633 -0.14308 0.09380 57 19 H 1S 0.03841 0.06965 -0.03630 -0.14305 -0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 1 1 C 1S -0.28039 0.29487 0.10219 -0.24453 -0.03329 2 1PX 0.06402 0.15311 0.10908 -0.06773 -0.05657 3 1PY -0.18573 -0.11625 -0.20265 -0.15075 0.03160 4 1PZ 0.03176 0.07636 0.05048 -0.03397 -0.02271 5 2 C 1S -0.28197 -0.18683 -0.29078 0.12667 0.03933 6 1PX -0.16704 0.14966 -0.01811 -0.26162 0.01143 7 1PY 0.01305 0.01747 -0.19786 0.01180 -0.01229 8 1PZ -0.07696 0.07986 -0.01361 -0.13104 0.01585 9 3 C 1S 0.13126 -0.19804 0.20639 0.21127 -0.03001 10 1PX -0.15855 -0.21368 -0.04189 0.13368 0.03319 11 1PY 0.08672 0.07081 -0.31041 0.12587 -0.04779 12 1PZ -0.05864 -0.08261 -0.03375 0.06295 0.05912 13 4 C 1S -0.13117 -0.19810 0.20639 -0.21140 -0.02912 14 1PX 0.15861 -0.21370 -0.04176 -0.13345 0.03383 15 1PY 0.08662 -0.07061 0.31045 0.12621 0.04722 16 1PZ 0.05869 -0.08264 -0.03353 -0.06257 0.05947 17 5 C 1S 0.28199 -0.18681 -0.29078 -0.12649 0.03992 18 1PX 0.16700 0.14971 -0.01804 0.26167 0.01029 19 1PY 0.01292 -0.01759 0.19787 0.01166 0.01222 20 1PZ 0.07694 0.07988 -0.01347 0.13111 0.01529 21 6 C 1S 0.28032 0.29494 0.10218 0.24436 -0.03436 22 1PX -0.06411 0.15316 0.10916 0.06740 -0.05691 23 1PY -0.18570 0.11609 0.20258 -0.15095 -0.03090 24 1PZ -0.03192 0.07644 0.05063 0.03375 -0.02290 25 7 H 1S 0.16444 0.13490 -0.18090 -0.15867 -0.06230 26 8 H 1S -0.13798 0.18815 0.05354 -0.19411 -0.03953 27 9 H 1S -0.11674 -0.07306 -0.24978 0.06687 0.00909 28 10 C 1S 0.35982 0.28080 -0.16839 -0.24363 -0.08773 29 1PX 0.03081 -0.10638 0.06141 0.20036 -0.07035 30 1PY 0.00315 0.01007 -0.17414 -0.06901 -0.05480 31 1PZ 0.00224 -0.04935 0.01179 0.08773 0.04760 32 11 C 1S -0.35981 0.28074 -0.16840 0.24318 -0.08889 33 1PX -0.03077 -0.10643 0.06150 -0.20070 -0.06951 34 1PY 0.00317 -0.00998 0.17411 -0.06861 0.05515 35 1PZ -0.00224 -0.04935 0.01191 -0.08754 0.04810 36 12 H 1S 0.11675 -0.07304 -0.24977 -0.06683 0.00941 37 13 H 1S 0.13794 0.18819 0.05354 0.19392 -0.04039 38 14 H 1S -0.16444 0.13487 -0.18090 0.15836 -0.06306 39 15 S 1S -0.00003 0.09477 -0.00698 0.00112 0.50448 40 1PX -0.00007 0.08004 0.00409 0.00020 0.06770 41 1PY 0.06998 0.00000 0.00004 -0.09158 0.00026 42 1PZ 0.00008 -0.07204 0.00409 -0.00022 -0.05753 43 1D 0 0.00000 0.00159 -0.00217 -0.00001 -0.00670 44 1D+1 0.00001 -0.01224 0.00061 -0.00003 -0.00939 45 1D-1 -0.00592 0.00001 0.00000 0.00685 0.00000 46 1D+2 0.00001 -0.01093 0.00657 -0.00003 -0.00920 47 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 48 16 O 1S 0.00009 -0.12083 0.02814 -0.00114 -0.49636 49 1PX -0.00001 0.02791 -0.00614 0.00061 0.26853 50 1PY 0.02048 0.00000 0.00002 -0.04504 0.00012 51 1PZ 0.00003 -0.02671 0.00337 0.00015 0.09316 52 17 O 1S 0.00005 -0.06137 -0.00525 -0.00109 -0.49785 53 1PX -0.00002 0.01717 0.00462 -0.00010 -0.05781 54 1PY 0.01826 0.00000 0.00002 -0.03522 0.00025 55 1PZ 0.00002 -0.02297 -0.00207 -0.00063 -0.28196 56 18 H 1S -0.14829 0.19271 -0.08306 0.20654 -0.02139 57 19 H 1S 0.14828 0.19273 -0.08306 -0.20668 -0.02043 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 1 1 C 1S 0.03378 -0.02859 -0.19131 0.01649 0.00975 2 1PX 0.29621 -0.09763 -0.13516 -0.17946 -0.05704 3 1PY 0.14638 0.28812 -0.08703 -0.01952 -0.00567 4 1PZ 0.15063 -0.05443 -0.06547 0.03381 -0.02078 5 2 C 1S 0.01673 0.07897 0.18144 -0.00940 0.01516 6 1PX -0.04758 0.24750 -0.02728 0.03368 -0.01235 7 1PY 0.28505 0.10185 0.21385 -0.04422 -0.11449 8 1PZ -0.00983 0.10547 -0.01288 0.17765 0.01196 9 3 C 1S 0.09117 -0.03621 -0.20626 -0.06047 0.03490 10 1PX -0.15951 -0.11668 0.15305 -0.21485 0.01560 11 1PY 0.08593 -0.24193 -0.08112 0.06329 -0.00511 12 1PZ -0.04431 -0.09980 0.06034 0.19787 0.06076 13 4 C 1S 0.09118 -0.03621 0.20624 -0.06018 -0.03553 14 1PX -0.15956 -0.11658 -0.15310 -0.21478 -0.01793 15 1PY -0.08583 0.24204 -0.08101 -0.06327 -0.00594 16 1PZ -0.04437 -0.09964 -0.06036 0.19842 -0.05932 17 5 C 1S 0.01672 0.07897 -0.18145 -0.00925 -0.01527 18 1PX -0.04769 0.24747 0.02736 0.03358 0.01296 19 1PY -0.28502 -0.10202 0.21386 0.04498 -0.11394 20 1PZ -0.01004 0.10538 0.01306 0.17782 -0.01033 21 6 C 1S 0.03380 -0.02859 0.19131 0.01654 -0.00953 22 1PX 0.29616 -0.09775 0.13509 -0.17994 0.05495 23 1PY -0.14662 -0.28804 -0.08711 0.01962 -0.00543 24 1PZ 0.15052 -0.05465 0.06539 0.03366 0.02083 25 7 H 1S -0.09785 -0.20745 0.16454 0.00696 -0.07707 26 8 H 1S 0.25357 0.00761 -0.21499 -0.09161 -0.03442 27 9 H 1S 0.19061 0.09614 0.24197 -0.03755 -0.07558 28 10 C 1S -0.08111 -0.04421 0.01271 0.00126 -0.04266 29 1PX 0.23812 -0.12639 -0.26926 0.04904 -0.05396 30 1PY -0.09855 -0.28285 0.21987 -0.03933 -0.10465 31 1PZ 0.12292 -0.14881 -0.07480 0.26557 0.08103 32 11 C 1S -0.08110 -0.04422 -0.01270 0.00083 0.04283 33 1PX 0.23818 -0.12626 0.26935 0.04855 0.05483 34 1PY 0.09836 0.28305 0.21968 0.04018 -0.10418 35 1PZ 0.12298 -0.14862 0.07494 0.26648 -0.07882 36 12 H 1S 0.19060 0.09614 -0.24199 -0.03813 0.07512 37 13 H 1S 0.25359 0.00761 0.21496 -0.09192 0.03325 38 14 H 1S -0.09785 -0.20748 -0.16452 0.00619 0.07710 39 15 S 1S 0.02242 -0.01768 0.00002 0.06096 0.00029 40 1PX -0.01026 0.08499 0.00000 0.34075 0.00141 41 1PY 0.00004 0.00010 0.07803 -0.00269 0.57677 42 1PZ 0.05235 -0.11606 0.00007 -0.06324 0.00030 43 1D 0 -0.00614 0.00691 0.00000 0.01574 0.00014 44 1D+1 -0.00178 0.00398 -0.00001 0.03658 0.00013 45 1D-1 0.00000 0.00000 -0.00011 -0.00015 0.03167 46 1D+2 0.00764 -0.00208 0.00001 -0.01322 -0.00002 47 1D-2 0.00000 0.00000 -0.00735 0.00013 -0.03646 48 16 O 1S 0.00112 0.04711 0.00003 0.25073 0.00125 49 1PX -0.01100 -0.00070 -0.00005 -0.22696 -0.00142 50 1PY 0.00003 0.00007 0.06696 -0.00241 0.52596 51 1PZ 0.04997 -0.11838 0.00006 -0.28919 -0.00091 52 17 O 1S -0.07523 0.11327 -0.00004 -0.08070 -0.00056 53 1PX -0.02532 0.09337 -0.00001 0.27975 0.00102 54 1PY 0.00007 -0.00001 0.05232 -0.00231 0.52317 55 1PZ -0.05538 0.07518 -0.00001 -0.23651 -0.00100 56 18 H 1S -0.18430 0.16305 -0.11139 -0.14594 0.00776 57 19 H 1S -0.18431 0.16305 0.11141 -0.14579 -0.00914 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52191 -0.51225 1 1 C 1S 0.02479 -0.03352 0.03446 0.05287 0.02398 2 1PX -0.15375 0.24568 -0.18180 0.08172 0.02144 3 1PY 0.04252 0.02353 -0.07904 0.01497 -0.33749 4 1PZ -0.12615 0.12670 -0.04876 0.05499 -0.11580 5 2 C 1S -0.02030 -0.05666 -0.01016 -0.06309 0.04858 6 1PX 0.20069 -0.02353 0.08512 -0.07426 -0.08902 7 1PY -0.04801 0.44862 -0.03115 -0.09133 0.09213 8 1PZ 0.03047 0.00988 0.08718 0.00079 -0.17896 9 3 C 1S -0.00995 -0.04521 -0.03333 -0.02227 -0.05427 10 1PX -0.14103 -0.18414 -0.21294 0.08035 0.03425 11 1PY 0.03853 0.01199 0.16586 0.02754 0.26642 12 1PZ -0.19174 -0.05717 -0.03134 0.10876 -0.14932 13 4 C 1S -0.00994 0.04515 -0.03333 0.02226 -0.05427 14 1PX -0.14105 0.18380 -0.21324 -0.08026 0.03415 15 1PY -0.03834 0.01160 -0.16575 0.02759 -0.26634 16 1PZ -0.19165 0.05708 -0.03155 -0.10894 -0.14942 17 5 C 1S -0.02034 0.05664 -0.01019 0.06310 0.04855 18 1PX 0.20067 0.02388 0.08512 0.07427 -0.08913 19 1PY 0.04797 0.44869 0.03058 -0.09137 -0.09195 20 1PZ 0.03053 -0.00941 0.08721 -0.00102 -0.17902 21 6 C 1S 0.02482 0.03358 0.03440 -0.05286 0.02400 22 1PX -0.15374 -0.24599 -0.18155 -0.08168 0.02165 23 1PY -0.04237 0.02385 0.07914 0.01512 0.33756 24 1PZ -0.12615 -0.12678 -0.04859 -0.05511 -0.11549 25 7 H 1S -0.00568 -0.03567 -0.06090 0.31146 -0.21921 26 8 H 1S -0.09848 0.16690 -0.12999 0.09929 -0.12604 27 9 H 1S -0.04898 0.29414 -0.03160 -0.09085 0.09258 28 10 C 1S 0.05297 -0.02347 0.01199 -0.03743 -0.03079 29 1PX 0.18509 0.12714 0.20307 0.07033 0.06648 30 1PY -0.01379 -0.05529 -0.09433 0.42029 -0.23924 31 1PZ -0.05417 0.10501 0.11680 0.28126 -0.17081 32 11 C 1S 0.05292 0.02351 0.01196 0.03744 -0.03084 33 1PX 0.18511 -0.12683 0.20320 -0.07008 0.06658 34 1PY 0.01362 -0.05503 0.09453 0.42053 0.23920 35 1PZ -0.05391 -0.10491 0.11683 -0.28117 -0.17044 36 12 H 1S -0.04904 -0.29420 -0.03128 0.09086 0.09256 37 13 H 1S -0.09843 -0.16713 -0.12985 -0.09932 -0.12596 38 14 H 1S -0.00557 0.03559 -0.06118 -0.31149 -0.21911 39 15 S 1S -0.07980 0.00001 -0.00596 -0.00001 0.03609 40 1PX -0.13639 -0.00007 -0.19363 0.00005 0.12165 41 1PY -0.00076 0.11479 -0.00006 0.03304 -0.00009 42 1PZ 0.35756 0.00002 -0.17293 0.00015 -0.03176 43 1D 0 0.01787 0.00000 -0.05809 0.00007 0.03501 44 1D+1 -0.07109 0.00000 -0.00345 -0.00001 0.03545 45 1D-1 -0.00007 0.01122 0.00003 0.01412 -0.00004 46 1D+2 -0.01191 0.00002 0.03434 -0.00001 -0.00832 47 1D-2 0.00007 -0.00572 0.00002 -0.00165 -0.00001 48 16 O 1S 0.08225 -0.00006 -0.23871 0.00011 0.06654 49 1PX -0.32936 0.00008 0.39110 -0.00022 -0.04167 50 1PY -0.00075 0.10434 -0.00005 0.01927 -0.00006 51 1PZ 0.29984 0.00008 0.13830 -0.00003 -0.18707 52 17 O 1S -0.23896 0.00006 0.22789 -0.00014 -0.03848 53 1PX -0.35526 -0.00002 0.00622 -0.00011 0.10500 54 1PY -0.00041 0.12165 -0.00042 0.05735 -0.00003 55 1PZ -0.23652 0.00019 0.42046 -0.00021 -0.15290 56 18 H 1S -0.04738 0.10680 -0.12570 0.26482 0.10450 57 19 H 1S -0.04722 -0.10697 -0.12575 -0.26476 0.10464 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44361 -0.43514 -0.43166 1 1 C 1S -0.00305 0.03519 0.01616 0.00065 -0.00416 2 1PX -0.11456 0.30846 0.00331 0.01387 0.01279 3 1PY -0.16581 -0.00009 -0.31142 -0.00095 0.03731 4 1PZ 0.31089 0.11392 -0.12541 0.00539 0.00462 5 2 C 1S 0.03686 -0.00582 -0.01250 0.00290 0.00776 6 1PX -0.22173 -0.27662 0.10209 -0.01602 -0.02178 7 1PY 0.09062 -0.03103 0.30167 -0.00351 -0.04241 8 1PZ 0.23223 -0.20660 -0.03760 -0.01218 -0.01336 9 3 C 1S -0.02588 0.06079 0.00374 0.00076 -0.00922 10 1PX -0.06103 0.29147 -0.08230 0.02090 0.02604 11 1PY -0.00751 0.03710 -0.33873 -0.00024 0.05382 12 1PZ 0.22932 0.04418 -0.04637 0.00066 0.01138 13 4 C 1S -0.02590 -0.06080 0.00374 -0.00076 -0.00922 14 1PX -0.06106 -0.29142 -0.08212 -0.02091 0.02609 15 1PY 0.00738 0.03726 0.33879 -0.00029 -0.05384 16 1PZ 0.22923 -0.04420 -0.04615 -0.00064 0.01133 17 5 C 1S 0.03687 0.00582 -0.01249 -0.00290 0.00777 18 1PX -0.22165 0.27666 0.10196 0.01603 -0.02180 19 1PY -0.09072 -0.03131 -0.30168 -0.00348 0.04244 20 1PZ 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0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849775 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834109 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659544 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672880 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643921 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824282 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824317 Mulliken charges: 1 1 C -0.125530 2 C -0.172147 3 C 0.051148 4 C 0.051226 5 C -0.172183 6 C -0.125491 7 H 0.165870 8 H 0.150227 9 H 0.155483 10 C -0.412563 11 C -0.412699 12 H 0.155489 13 H 0.150225 14 H 0.165891 15 S 1.340456 16 O -0.672880 17 O -0.643921 18 H 0.175718 19 H 0.175683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024697 2 C -0.016665 3 C 0.051148 4 C 0.051226 5 C -0.016694 6 C 0.024734 10 C -0.071010 11 C -0.071090 15 S 1.340456 16 O -0.672880 17 O -0.643921 APT charges: 1 1 C -0.125530 2 C -0.172147 3 C 0.051148 4 C 0.051226 5 C -0.172183 6 C -0.125491 7 H 0.165870 8 H 0.150227 9 H 0.155483 10 C -0.412563 11 C -0.412699 12 H 0.155489 13 H 0.150225 14 H 0.165891 15 S 1.340456 16 O -0.672880 17 O -0.643921 18 H 0.175718 19 H 0.175683 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024697 2 C -0.016665 3 C 0.051148 4 C 0.051226 5 C -0.016694 6 C 0.024734 10 C -0.071010 11 C -0.071090 15 S 1.340456 16 O -0.672880 17 O -0.643921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2212 Y= 0.0023 Z= -1.9534 Tot= 3.7672 N-N= 3.377167349022D+02 E-N=-6.035323878705D+02 KE=-3.434136479126D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911287 2 O -1.109521 -1.101008 3 O -1.091790 -0.871290 4 O -1.031677 -1.024900 5 O -0.997317 -1.002855 6 O -0.910136 -0.910246 7 O -0.858973 -0.859483 8 O -0.782175 -0.777059 9 O -0.736729 -0.735604 10 O -0.731249 -0.607866 11 O -0.640869 -0.624422 12 O -0.619886 -0.575845 13 O -0.601191 -0.606868 14 O -0.554965 -0.472089 15 O -0.552545 -0.402987 16 O -0.541595 -0.426784 17 O -0.537174 -0.520011 18 O -0.532715 -0.426776 19 O -0.521911 -0.533824 20 O -0.512249 -0.481297 21 O -0.481916 -0.442142 22 O -0.466788 -0.448291 23 O -0.443614 -0.438849 24 O -0.435141 -0.269256 25 O -0.431658 -0.268674 26 O -0.415214 -0.381814 27 O -0.398897 -0.404879 28 O -0.329459 -0.307789 29 O -0.329409 -0.336486 30 V -0.054841 -0.293505 31 V -0.015579 -0.176842 32 V 0.016252 -0.263529 33 V 0.027784 -0.230580 34 V 0.046746 -0.097464 35 V 0.082056 -0.238588 36 V 0.102051 -0.037331 37 V 0.130771 -0.214234 38 V 0.134071 -0.206932 39 V 0.148564 -0.229270 40 V 0.159660 -0.196002 41 V 0.169935 -0.217935 42 V 0.175800 -0.197586 43 V 0.183568 -0.207587 44 V 0.196614 -0.235342 45 V 0.197520 -0.222742 46 V 0.201914 -0.240599 47 V 0.204244 -0.244163 48 V 0.208172 -0.268415 49 V 0.213882 -0.230415 50 V 0.215103 -0.230321 51 V 0.215321 -0.232411 52 V 0.220601 -0.224937 53 V 0.289543 -0.077389 54 V 0.292947 -0.123737 55 V 0.301234 -0.085598 56 V 0.302120 -0.106765 57 V 0.337427 -0.036240 Total kinetic energy from orbitals=-3.434136479126D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.071 -0.011 83.335 27.280 -0.002 56.610 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001256 0.000001288 -0.000000114 2 6 0.000001244 -0.000000103 0.000001743 3 6 -0.000017611 0.000013022 -0.000009306 4 6 0.000008512 -0.000002165 -0.000008464 5 6 0.000000840 0.000000366 0.000000362 6 6 -0.000000944 -0.000000358 -0.000000269 7 1 0.000000868 -0.000002312 0.000004461 8 1 -0.000000068 -0.000000110 -0.000000365 9 1 0.000000489 -0.000000072 -0.000000704 10 6 0.000017454 -0.000001450 0.000009373 11 6 -0.000000108 -0.000014859 0.000002561 12 1 0.000000004 0.000000040 -0.000000037 13 1 0.000000053 -0.000000066 -0.000000070 14 1 0.000002879 -0.000000902 0.000001973 15 16 0.000002124 0.000006692 -0.000016161 16 8 -0.000008940 0.000005225 0.000000703 17 8 -0.000002249 0.000002445 -0.000001330 18 1 0.000001502 -0.000000526 0.000001307 19 1 -0.000004794 -0.000006155 0.000014336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017611 RMS 0.000006053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896720 0.722310 0.426350 2 6 0 1.844106 1.412820 -0.079772 3 6 0 0.701788 0.727480 -0.663346 4 6 0 0.701484 -0.726753 -0.663857 5 6 0 1.843526 -1.412999 -0.080830 6 6 0 2.896429 -0.723299 0.425800 7 1 0 -0.571938 2.455821 -0.758054 8 1 0 3.762685 1.231403 0.848192 9 1 0 1.826852 2.502437 -0.079355 10 6 0 -0.453755 1.405158 -0.998101 11 6 0 -0.454397 -1.403672 -0.999007 12 1 0 1.825835 -2.502609 -0.081244 13 1 0 3.762196 -1.233062 0.847239 14 1 0 -0.572999 -2.454474 -0.759747 15 16 0 -1.758797 -0.000010 0.341546 16 8 0 -3.080111 -0.000054 -0.198496 17 8 0 -1.378831 -0.000824 1.716079 18 1 0 -1.126001 -1.093907 -1.795133 19 1 0 -1.125559 1.096206 -1.794350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356820 0.000000 3 C 2.450549 1.454351 0.000000 4 C 2.847349 2.494898 1.454233 0.000000 5 C 2.434336 2.825819 2.494902 1.454343 0.000000 6 C 1.445609 2.434336 2.847358 2.450541 1.356822 7 H 4.054561 2.717570 2.149073 3.429177 4.610951 8 H 1.089506 2.138920 3.450764 3.935940 3.396927 9 H 2.137570 1.089753 2.181120 3.469260 3.915471 10 C 3.704191 2.474581 1.380793 2.447722 3.749786 11 C 4.216803 3.749765 2.447701 1.380799 2.474588 12 H 3.435774 3.915472 3.469264 2.181116 1.089753 13 H 2.179375 3.396927 3.935948 3.450756 2.138921 14 H 4.851571 4.610936 3.429170 2.149075 2.717571 15 S 4.711982 3.892879 2.755636 2.755354 3.892514 16 O 6.052665 5.124278 3.879195 3.878803 5.123715 17 O 4.524010 3.951050 3.243619 3.243267 3.950532 18 H 4.941246 4.248256 2.817660 2.180433 3.443653 19 H 4.609776 3.443679 2.180442 2.817673 4.248261 6 7 8 9 10 6 C 0.000000 7 H 4.851586 0.000000 8 H 2.179374 4.782069 0.000000 9 H 3.435774 2.493391 2.494658 0.000000 10 C 4.216818 1.084197 4.606231 2.692450 0.000000 11 C 3.704190 3.868793 5.304672 4.616010 2.808830 12 H 2.137571 5.549182 4.307909 5.005046 4.616037 13 H 1.089505 5.913505 2.464465 4.307909 5.304689 14 H 4.054556 4.910296 5.913486 5.549161 3.868823 15 S 4.711833 2.940894 5.679774 4.392752 2.339291 16 O 6.052426 3.554625 7.031067 5.509532 3.084109 17 O 4.523786 3.578759 5.357873 4.445931 3.193638 18 H 4.609755 3.739397 6.024408 4.959529 2.707859 19 H 4.941260 1.796930 5.558438 3.692617 1.086638 11 12 13 14 15 11 C 0.000000 12 H 2.692473 0.000000 13 H 4.606234 2.494659 0.000000 14 H 1.084203 2.493410 4.782068 0.000000 15 S 2.338548 4.392191 5.679569 2.939959 0.000000 16 O 3.083072 5.508615 7.030721 3.553138 1.427416 17 O 3.192844 4.445130 5.357560 3.577636 1.426084 18 H 1.086657 3.692586 5.558414 1.796936 2.482426 19 H 2.707844 4.959529 6.024419 3.739393 2.482888 16 17 18 19 16 O 0.000000 17 O 2.561240 0.000000 18 H 2.750329 3.686104 0.000000 19 H 2.751147 3.686561 2.190114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0206434 0.7030518 0.6561814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0076800010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.082122 0.000020 -0.037872 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369932674352E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.64D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.60D-08 Max=2.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230177 -0.000526589 -0.000002989 2 6 -0.000522077 -0.000139452 -0.000491930 3 6 0.001031376 -0.000960634 0.000629543 4 6 0.001058135 0.000970301 0.000630960 5 6 -0.000522337 0.000140204 -0.000493361 6 6 0.000230769 0.000527383 -0.000002768 7 1 -0.000220736 -0.000205309 0.000299118 8 1 -0.000015035 0.000004537 -0.000004832 9 1 -0.000017742 -0.000016729 -0.000016267 10 6 -0.003539836 -0.002007477 0.002785481 11 6 -0.003557405 0.001990553 0.002781538 12 1 -0.000018206 0.000016704 -0.000015579 13 1 -0.000014924 -0.000004701 -0.000004532 14 1 -0.000218405 0.000201691 0.000296614 15 16 0.005032715 0.000006076 -0.005417869 16 8 0.000658018 0.000006355 0.000508476 17 8 -0.000318529 0.000004020 -0.001241260 18 1 0.000365191 -0.000213017 -0.000126692 19 1 0.000358851 0.000206084 -0.000113651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417869 RMS 0.001408001 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004806 at pt 43 Maximum DWI gradient std dev = 0.054725546 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.24431 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.897334 0.720694 0.426180 2 6 0 1.842644 1.412065 -0.081489 3 6 0 0.704752 0.724164 -0.661111 4 6 0 0.704469 -0.723443 -0.661633 5 6 0 1.842069 -1.412241 -0.082543 6 6 0 2.897046 -0.721680 0.425634 7 1 0 -0.583802 2.446252 -0.741296 8 1 0 3.762024 1.231853 0.848022 9 1 0 1.825887 2.501516 -0.080327 10 6 0 -0.466871 1.396330 -0.985833 11 6 0 -0.467491 -1.394890 -0.986772 12 1 0 1.824867 -2.501686 -0.082194 13 1 0 3.761535 -1.233506 0.847078 14 1 0 -0.584793 -2.444964 -0.743025 15 16 0 -1.750860 -0.000007 0.333001 16 8 0 -3.078129 -0.000029 -0.196889 17 8 0 -1.379870 -0.000811 1.712312 18 1 0 -1.115180 -1.099432 -1.808157 19 1 0 -1.114885 1.101598 -1.807185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359445 0.000000 3 C 2.447371 1.450506 0.000000 4 C 2.842099 2.488455 1.447608 0.000000 5 C 2.433474 2.824307 2.488465 1.450490 0.000000 6 C 1.442374 2.433476 2.842118 2.447355 1.359447 7 H 4.056952 2.718921 2.152298 3.422420 4.605082 8 H 1.089460 2.140207 3.447048 3.930761 3.397560 9 H 2.139129 1.089580 2.180191 3.463504 3.913791 10 C 3.710544 2.480312 1.389227 2.443478 3.746360 11 C 4.218314 3.746366 2.443481 1.389261 2.480322 12 H 3.434001 3.913792 3.463512 2.180181 1.089581 13 H 2.177820 3.397561 3.930780 3.447032 2.140209 14 H 4.849087 4.605080 3.422428 2.152314 2.718899 15 S 4.704657 3.883172 2.746400 2.746142 3.882811 16 O 6.050935 5.120678 3.879452 3.879093 5.120133 17 O 4.524287 3.949498 3.241045 3.240722 3.948990 18 H 4.940181 4.247085 2.820172 2.183348 3.438156 19 H 4.607701 3.438226 2.183351 2.820127 4.247041 6 7 8 9 10 6 C 0.000000 7 H 4.849105 0.000000 8 H 2.177817 4.784026 0.000000 9 H 3.434002 2.499308 2.494494 0.000000 10 C 4.218311 1.084346 4.612335 2.701503 0.000000 11 C 3.710554 3.850735 5.306132 4.611204 2.791220 12 H 2.139131 5.542400 4.307806 5.003203 4.611200 13 H 1.089460 5.911473 2.465358 4.307807 5.306131 14 H 4.056930 4.891217 5.911449 5.542402 3.850767 15 S 4.704511 2.915531 5.672267 4.384242 2.310348 16 O 6.050705 3.535865 7.028305 5.506423 3.064461 17 O 4.524069 3.555563 5.357753 4.444330 3.172626 18 H 4.607654 3.740646 6.023064 4.960051 2.706539 19 H 4.940184 1.796180 5.554398 3.686455 1.086926 11 12 13 14 15 11 C 0.000000 12 H 2.701512 0.000000 13 H 4.612344 2.494496 0.000000 14 H 1.084357 2.499276 4.783997 0.000000 15 S 2.309661 4.383676 5.672063 2.914680 0.000000 16 O 3.063492 5.505526 7.027969 3.534501 1.429135 17 O 3.171899 4.443531 5.357444 3.554534 1.428332 18 H 1.086954 3.686346 5.554332 1.796183 2.489454 19 H 2.706409 4.959980 6.023064 3.740527 2.489658 16 17 18 19 16 O 0.000000 17 O 2.555217 0.000000 18 H 2.767316 3.697395 0.000000 19 H 2.767845 3.697618 2.201030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359240 0.7047586 0.6575874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2820753336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000057 -0.000002 0.000052 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263405096450E-02 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485131 -0.001130053 -0.000036901 2 6 -0.001056366 -0.000385602 -0.001123081 3 6 0.002108884 -0.001978619 0.001446749 4 6 0.002112726 0.001975329 0.001446420 5 6 -0.001054561 0.000386515 -0.001122383 6 6 0.000486128 0.001130695 -0.000035302 7 1 -0.000536898 -0.000454087 0.000728048 8 1 -0.000036008 0.000017691 -0.000003970 9 1 -0.000045840 -0.000042733 -0.000039563 10 6 -0.008003121 -0.004966430 0.006717425 11 6 -0.007999210 0.004958061 0.006714097 12 1 -0.000045679 0.000042751 -0.000039289 13 1 -0.000036006 -0.000017526 -0.000003782 14 1 -0.000535583 0.000452961 0.000727164 15 16 0.011916396 -0.000000297 -0.012784319 16 8 0.001566940 0.000007621 0.001178255 17 8 -0.000752375 0.000005484 -0.002872842 18 1 0.000713916 -0.000394168 -0.000447500 19 1 0.000711527 0.000392408 -0.000449228 ------------------------------------------------------------------- Cartesian Forces: Max 0.012784319 RMS 0.003293713 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005546 at pt 69 Maximum DWI gradient std dev = 0.025488403 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.48857 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898094 0.718816 0.426073 2 6 0 1.841001 1.411334 -0.083395 3 6 0 0.708156 0.720801 -0.658620 4 6 0 0.707878 -0.720086 -0.659142 5 6 0 1.840428 -1.411508 -0.084449 6 6 0 2.897809 -0.719800 0.425530 7 1 0 -0.594698 2.437213 -0.726180 8 1 0 3.761268 1.232319 0.848030 9 1 0 1.824943 2.500606 -0.081114 10 6 0 -0.480416 1.387565 -0.973857 11 6 0 -0.481028 -1.386137 -0.974794 12 1 0 1.823926 -2.500776 -0.082976 13 1 0 3.760780 -1.233970 0.847089 14 1 0 -0.595663 -2.435949 -0.727924 15 16 0 -1.743098 -0.000007 0.324671 16 8 0 -3.076092 -0.000021 -0.195379 17 8 0 -1.380830 -0.000804 1.708627 18 1 0 -1.103099 -1.106234 -1.821417 19 1 0 -1.102816 1.108386 -1.820446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362566 0.000000 3 C 2.443848 1.446048 0.000000 4 C 2.836403 2.481613 1.440887 0.000000 5 C 2.432606 2.822842 2.481623 1.446031 0.000000 6 C 1.438616 2.432607 2.836422 2.443831 1.362568 7 H 4.059578 2.719969 2.155937 3.416100 4.599382 8 H 1.089404 2.141734 3.442838 3.925130 3.398377 9 H 2.140951 1.089394 2.179090 3.457573 3.912146 10 C 3.717709 2.486455 1.398803 2.439934 3.743283 11 C 4.220393 3.743294 2.439941 1.398841 2.486466 12 H 3.432017 3.912147 3.457581 2.179080 1.089394 13 H 2.175971 3.398379 3.925149 3.442821 2.141736 14 H 4.846709 4.599384 3.416112 2.155953 2.719941 15 S 4.697622 3.873521 2.737713 2.737460 3.873160 16 O 6.049283 5.116860 3.880040 3.879690 5.116323 17 O 4.524599 3.947869 3.238586 3.238271 3.947367 18 H 4.938782 4.245773 2.823261 2.186237 3.431414 19 H 4.604986 3.431498 2.186248 2.823216 4.245731 6 7 8 9 10 6 C 0.000000 7 H 4.846728 0.000000 8 H 2.175969 4.785848 0.000000 9 H 3.432018 2.504953 2.494236 0.000000 10 C 4.220387 1.084512 4.619010 2.711186 0.000000 11 C 3.717720 3.833111 5.308114 4.606836 2.773702 12 H 2.140953 5.535991 4.307676 5.001383 4.606827 13 H 1.089404 5.909564 2.466289 4.307677 5.308109 14 H 4.059552 4.873163 5.909540 5.535998 3.833148 15 S 4.697477 2.891912 5.664854 4.375916 2.281643 16 O 6.049057 3.518405 7.025443 5.503302 3.044496 17 O 4.524383 3.534151 5.357462 4.442658 3.151830 18 H 4.604928 3.743533 6.021366 4.960986 2.706497 19 H 4.938792 1.794822 5.549363 3.679039 1.087215 11 12 13 14 15 11 C 0.000000 12 H 2.711194 0.000000 13 H 4.619019 2.494238 0.000000 14 H 1.084524 2.504909 4.785813 0.000000 15 S 2.280962 4.375350 5.664649 2.891086 0.000000 16 O 3.043545 5.502416 7.025111 3.517084 1.430848 17 O 3.151118 4.441865 5.357154 3.533157 1.430585 18 H 1.087239 3.678913 5.549284 1.794815 2.497806 19 H 2.706361 4.960914 6.021373 3.743410 2.498004 16 17 18 19 16 O 0.000000 17 O 2.549344 0.000000 18 H 2.785751 3.709491 0.000000 19 H 2.786256 3.709711 2.214621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510489 0.7063920 0.6589512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5464229755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.605992083592E-03 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843948 -0.001956085 -0.000064331 2 6 -0.001728283 -0.000671142 -0.001967861 3 6 0.003436371 -0.003032594 0.002538355 4 6 0.003439737 0.003026901 0.002538770 5 6 -0.001725918 0.000672729 -0.001967262 6 6 0.000845429 0.001956608 -0.000062061 7 1 -0.000860291 -0.000736479 0.001167406 8 1 -0.000066546 0.000036236 0.000006994 9 1 -0.000077650 -0.000073235 -0.000057835 10 6 -0.013403703 -0.008533673 0.011356471 11 6 -0.013396403 0.008523196 0.011359887 12 1 -0.000077397 0.000073260 -0.000057592 13 1 -0.000066540 -0.000036046 0.000007209 14 1 -0.000858359 0.000734699 0.001166397 15 16 0.019852752 -0.000000257 -0.021317157 16 8 0.002717953 0.000009102 0.001879072 17 8 -0.001182928 0.000007555 -0.004809911 18 1 0.001154018 -0.000666099 -0.000858170 19 1 0.001153811 0.000665325 -0.000858379 ------------------------------------------------------------------- Cartesian Forces: Max 0.021317157 RMS 0.005517990 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003314 at pt 70 Maximum DWI gradient std dev = 0.010981783 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.73288 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898962 0.716775 0.425992 2 6 0 1.839256 1.410637 -0.085452 3 6 0 0.711692 0.717692 -0.655928 4 6 0 0.711417 -0.716983 -0.656449 5 6 0 1.838685 -1.410810 -0.086506 6 6 0 2.898678 -0.717759 0.425452 7 1 0 -0.605036 2.428460 -0.712057 8 1 0 3.760430 1.232818 0.848184 9 1 0 1.824040 2.499732 -0.081764 10 6 0 -0.494179 1.378758 -0.961988 11 6 0 -0.494784 -1.377341 -0.962921 12 1 0 1.823026 -2.499901 -0.083624 13 1 0 3.759941 -1.234466 0.847246 14 1 0 -0.605978 -2.427217 -0.713812 15 16 0 -1.735445 -0.000007 0.316445 16 8 0 -3.073956 -0.000014 -0.193970 17 8 0 -1.381704 -0.000799 1.704900 18 1 0 -1.090291 -1.113971 -1.834131 19 1 0 -1.090010 1.116116 -1.833164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366016 0.000000 3 C 2.440226 1.441185 0.000000 4 C 2.830670 2.474838 1.434675 0.000000 5 C 2.431760 2.821447 2.474848 1.441168 0.000000 6 C 1.434534 2.431762 2.830690 2.440209 1.366018 7 H 4.062391 2.720874 2.159549 3.410271 4.593809 8 H 1.089345 2.143410 3.438388 3.919454 3.399340 9 H 2.142944 1.089207 2.177762 3.451875 3.910572 10 C 3.725334 2.492839 1.408831 2.436995 3.740376 11 C 4.222785 3.740389 2.437005 1.408871 2.492850 12 H 3.429920 3.910573 3.451884 2.177752 1.089208 13 H 2.173955 3.399342 3.919474 3.438370 2.143412 14 H 4.844424 4.593814 3.410286 2.159565 2.720840 15 S 4.690790 3.863926 2.729301 2.729050 3.863566 16 O 6.047635 5.112863 3.880675 3.880332 5.112331 17 O 4.524889 3.946149 3.236054 3.235745 3.945652 18 H 4.936996 4.244263 2.826711 2.188763 3.423625 19 H 4.601647 3.423716 2.188779 2.826667 4.244222 6 7 8 9 10 6 C 0.000000 7 H 4.844443 0.000000 8 H 2.173952 4.787609 0.000000 9 H 3.429921 2.510530 2.493888 0.000000 10 C 4.222777 1.084725 4.625983 2.721308 0.000000 11 C 3.725347 3.815653 5.310355 4.602725 2.756099 12 H 2.142946 5.529843 4.307550 4.999633 4.602712 13 H 1.089344 5.907747 2.467284 4.307552 5.310349 14 H 4.062361 4.855677 5.907724 5.529855 3.815696 15 S 4.690644 2.869337 5.657494 4.367745 2.253027 16 O 6.047412 3.501638 7.022449 5.500154 3.024255 17 O 4.524675 3.513715 5.356987 4.440903 3.131002 18 H 4.601584 3.747444 6.019279 4.962153 2.707338 19 H 4.937010 1.792855 5.543465 3.670624 1.087631 11 12 13 14 15 11 C 0.000000 12 H 2.721314 0.000000 13 H 4.625992 2.493890 0.000000 14 H 1.084739 2.510474 4.787568 0.000000 15 S 2.252348 4.367178 5.657288 2.868532 0.000000 16 O 3.023317 5.499277 7.022119 3.500352 1.432527 17 O 3.130298 4.440116 5.356680 3.512751 1.432808 18 H 1.087657 3.670490 5.543380 1.792844 2.506415 19 H 2.707202 4.962081 6.019290 3.747324 2.506618 16 17 18 19 16 O 0.000000 17 O 2.543506 0.000000 18 H 2.804630 3.721399 0.000000 19 H 2.805129 3.721623 2.230087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0661735 0.7079968 0.6602860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8082071508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247076036919E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001251102 -0.002832406 -0.000106044 2 6 -0.002408477 -0.000907698 -0.002889759 3 6 0.004656587 -0.003727220 0.003772392 4 6 0.004659963 0.003719802 0.003773510 5 6 -0.002405554 0.000909991 -0.002889150 6 6 0.001253059 0.002832735 -0.000103141 7 1 -0.001176412 -0.001013208 0.001580784 8 1 -0.000101013 0.000058456 0.000024783 9 1 -0.000104380 -0.000098922 -0.000068932 10 6 -0.018865272 -0.012202740 0.016066698 11 6 -0.018855816 0.012188991 0.016073711 12 1 -0.000104062 0.000098946 -0.000068695 13 1 -0.000101011 -0.000058255 0.000025001 14 1 -0.001173901 0.001010869 0.001579533 15 16 0.027737617 0.000000767 -0.029905420 16 8 0.004040825 0.000010720 0.002483074 17 8 -0.001505787 0.000009806 -0.006942641 18 1 0.001601138 -0.000978187 -0.001202521 19 1 0.001601395 0.000977553 -0.001203182 ------------------------------------------------------------------- Cartesian Forces: Max 0.029905420 RMS 0.007758019 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002990 at pt 13 Maximum DWI gradient std dev = 0.007487969 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.97720 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899892 0.714677 0.425900 2 6 0 1.837499 1.409994 -0.087605 3 6 0 0.715072 0.715055 -0.653073 4 6 0 0.714799 -0.714351 -0.653594 5 6 0 1.836930 -1.410165 -0.088657 6 6 0 2.899609 -0.715661 0.425361 7 1 0 -0.615231 2.419772 -0.698365 8 1 0 3.759530 1.233360 0.848445 9 1 0 1.823198 2.498919 -0.082315 10 6 0 -0.507977 1.369812 -0.950085 11 6 0 -0.508576 -1.368405 -0.951013 12 1 0 1.822187 -2.499088 -0.084173 13 1 0 3.759042 -1.235006 0.847508 14 1 0 -0.616151 -2.418548 -0.700131 15 16 0 -1.727833 -0.000006 0.308217 16 8 0 -3.071671 -0.000009 -0.192652 17 8 0 -1.382483 -0.000794 1.701012 18 1 0 -1.077257 -1.122291 -1.845664 19 1 0 -1.076972 1.124432 -1.844704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369610 0.000000 3 C 2.436724 1.436153 0.000000 4 C 2.825254 2.468531 1.429407 0.000000 5 C 2.430970 2.820160 2.468541 1.436137 0.000000 6 C 1.430338 2.430972 2.825274 2.436707 1.369613 7 H 4.065391 2.721867 2.162825 3.404954 4.588382 8 H 1.089290 2.145133 3.433937 3.914088 3.400409 9 H 2.145010 1.089031 2.176207 3.446739 3.909113 10 C 3.733110 2.499349 1.418722 2.434507 3.737502 11 C 4.225254 3.737518 2.434520 1.418763 2.499359 12 H 3.427814 3.909114 3.446748 2.176197 1.089032 13 H 2.171902 3.400411 3.914108 3.433920 2.145134 14 H 4.842273 4.588390 3.404973 2.162841 2.721827 15 S 4.684065 3.854396 2.720878 2.720629 3.854036 16 O 6.045903 5.108727 3.881073 3.880735 5.108201 17 O 4.525102 3.944332 3.233248 3.232944 3.943839 18 H 4.934792 4.242528 2.830292 2.190641 3.415030 19 H 4.597716 3.415126 2.190661 2.830250 4.242489 6 7 8 9 10 6 C 0.000000 7 H 4.842293 0.000000 8 H 2.171899 4.789439 0.000000 9 H 3.427815 2.516291 2.493459 0.000000 10 C 4.225245 1.085026 4.633029 2.731719 0.000000 11 C 3.733123 3.798090 5.312622 4.598695 2.738216 12 H 2.145012 5.523895 4.307464 4.998007 4.598680 13 H 1.089290 5.906047 2.468366 4.307465 5.312615 14 H 4.065357 4.838320 5.906023 5.523912 3.798137 15 S 4.683920 2.847177 5.650150 4.359698 2.224359 16 O 6.045683 3.484994 7.019287 5.496959 3.003770 17 O 4.524890 3.493540 5.356333 4.439055 3.109925 18 H 4.597648 3.751795 6.016795 4.963385 2.708637 19 H 4.934809 1.790308 5.536847 3.661450 1.088260 11 12 13 14 15 11 C 0.000000 12 H 2.731723 0.000000 13 H 4.633037 2.493460 0.000000 14 H 1.085042 2.516224 4.789392 0.000000 15 S 2.223682 4.359131 5.649943 2.846392 0.000000 16 O 3.002845 5.496090 7.018959 3.483740 1.434144 17 O 3.109230 4.438274 5.356027 3.492605 1.434972 18 H 1.088288 3.661310 5.536756 1.790292 2.514354 19 H 2.708504 4.963315 6.016809 3.751681 2.514568 16 17 18 19 16 O 0.000000 17 O 2.537582 0.000000 18 H 2.823058 3.732269 0.000000 19 H 2.823556 3.732503 2.246723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814543 0.7096155 0.6616082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0742173730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652218810069E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.07D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001614648 -0.003530827 -0.000192607 2 6 -0.002923709 -0.001032787 -0.003706241 3 6 0.005338884 -0.003813287 0.004953694 4 6 0.005341917 0.003804469 0.004955125 5 6 -0.002920280 0.001035619 -0.003705530 6 6 0.001616995 0.003530994 -0.000189229 7 1 -0.001471937 -0.001261078 0.001949184 8 1 -0.000132596 0.000081275 0.000043264 9 1 -0.000119117 -0.000112752 -0.000074525 10 6 -0.023438604 -0.015517538 0.020265826 11 6 -0.023425819 0.015499388 0.020274840 12 1 -0.000118739 0.000112764 -0.000074298 13 1 -0.000132590 -0.000081067 0.000043468 14 1 -0.001468851 0.001258173 0.001947698 15 16 0.034574611 0.000002809 -0.037549237 16 8 0.005418191 0.000012327 0.002905934 17 8 -0.001655049 0.000012035 -0.009119281 18 1 0.001950638 -0.001256691 -0.001363495 19 1 0.001951404 0.001256174 -0.001364590 ------------------------------------------------------------------- Cartesian Forces: Max 0.037549237 RMS 0.009707786 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005118 at pt 27 Maximum DWI gradient std dev = 0.005918272 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.22152 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900849 0.712613 0.425761 2 6 0 1.835803 1.409425 -0.089801 3 6 0 0.718090 0.712978 -0.650081 4 6 0 0.717819 -0.712279 -0.650601 5 6 0 1.835236 -1.409594 -0.090853 6 6 0 2.900567 -0.713597 0.425225 7 1 0 -0.625582 2.411000 -0.684694 8 1 0 3.758593 1.233950 0.848770 9 1 0 1.822440 2.498192 -0.082804 10 6 0 -0.521672 1.360675 -0.938053 11 6 0 -0.522262 -1.359279 -0.938976 12 1 0 1.821431 -2.498362 -0.084661 13 1 0 3.758105 -1.235595 0.847835 14 1 0 -0.626480 -2.409797 -0.686471 15 16 0 -1.720216 -0.000006 0.299912 16 8 0 -3.069200 -0.000004 -0.191417 17 8 0 -1.383157 -0.000788 1.696878 18 1 0 -1.064448 -1.130893 -1.855552 19 1 0 -1.064157 1.133032 -1.854601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373198 0.000000 3 C 2.433490 1.431165 0.000000 4 C 2.820371 2.462928 1.425258 0.000000 5 C 2.430265 2.819019 2.462938 1.431149 0.000000 6 C 1.426210 2.430267 2.820391 2.433473 1.373200 7 H 4.068580 2.723135 2.165625 3.400112 4.583144 8 H 1.089245 2.146819 3.429669 3.909250 3.401547 9 H 2.147067 1.088872 2.174484 3.442341 3.907816 10 C 3.740805 2.505912 1.428093 2.432305 3.734589 11 C 4.227640 3.734607 2.432321 1.428135 2.505921 12 H 3.425790 3.907817 3.442349 2.174475 1.088873 13 H 2.169920 3.401550 3.909269 3.429652 2.146820 14 H 4.840305 4.583155 3.400135 2.165639 2.723089 15 S 4.677381 3.844949 2.712226 2.711977 3.844590 16 O 6.044023 5.104494 3.881015 3.880683 5.103974 17 O 4.525194 3.942414 3.230003 3.229703 3.941925 18 H 4.932188 4.240583 2.833807 2.191716 3.405877 19 H 4.593264 3.405977 2.191739 2.833766 4.240546 6 7 8 9 10 6 C 0.000000 7 H 4.840325 0.000000 8 H 2.169917 4.791446 0.000000 9 H 3.425791 2.522436 2.492956 0.000000 10 C 4.227630 1.085435 4.639986 2.742309 0.000000 11 C 3.740817 3.780256 5.314753 4.594643 2.719954 12 H 2.147068 5.518129 4.307441 4.996555 4.594625 13 H 1.089244 5.904491 2.469546 4.307442 5.314745 14 H 4.068541 4.820797 5.904467 5.518150 3.780309 15 S 4.677237 2.824999 5.642804 4.351767 2.195567 16 O 6.043805 3.468073 7.015939 5.493717 2.983087 17 O 4.524985 3.473115 5.355508 4.437119 3.088463 18 H 4.593193 3.756130 6.013948 4.964576 2.710040 19 H 4.932209 1.787242 5.529677 3.651763 1.089115 11 12 13 14 15 11 C 0.000000 12 H 2.742310 0.000000 13 H 4.639993 2.492957 0.000000 14 H 1.085453 2.522358 4.791392 0.000000 15 S 2.194894 4.351200 5.642597 2.824235 0.000000 16 O 2.982174 5.492856 7.015613 3.466852 1.435675 17 O 3.087777 4.436343 5.355203 3.472209 1.437054 18 H 1.089145 3.651620 5.529582 1.787222 2.520905 19 H 2.709914 4.964507 6.013965 3.756025 2.521133 16 17 18 19 16 O 0.000000 17 O 2.531482 0.000000 18 H 2.840297 3.741454 0.000000 19 H 2.840800 3.741700 2.263924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970104 0.7112784 0.6629291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3493583542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113620991417E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001876219 -0.003932660 -0.000338713 2 6 -0.003192490 -0.001028315 -0.004308820 3 6 0.005336806 -0.003366802 0.005966652 4 6 0.005339366 0.003357013 0.005967984 5 6 -0.003188654 0.001031445 -0.004307952 6 6 0.001878854 0.003932746 -0.000335072 7 1 -0.001734700 -0.001467020 0.002264761 8 1 -0.000156542 0.000101845 0.000057267 9 1 -0.000119984 -0.000113020 -0.000077880 10 6 -0.026668897 -0.018206530 0.023657043 11 6 -0.026651913 0.018183130 0.023666412 12 1 -0.000119549 0.000113005 -0.000077670 13 1 -0.000156530 -0.000101628 0.000057445 14 1 -0.001731091 0.001463551 0.002263075 15 16 0.039873657 0.000005676 -0.043733162 16 8 0.006740857 0.000013849 0.003123517 17 8 -0.001618315 0.000014134 -0.011208357 18 1 0.002145810 -0.001457888 -0.001317576 19 1 0.002147096 0.001457467 -0.001318954 ------------------------------------------------------------------- Cartesian Forces: Max 0.043733162 RMS 0.011219981 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005483 at pt 28 Maximum DWI gradient std dev = 0.004698228 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.46585 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901805 0.710646 0.425553 2 6 0 1.834212 1.408946 -0.092003 3 6 0 0.720631 0.711444 -0.646960 4 6 0 0.720361 -0.710750 -0.647479 5 6 0 1.833647 -1.409114 -0.093055 6 6 0 2.901524 -0.711629 0.425018 7 1 0 -0.636253 2.402077 -0.670788 8 1 0 3.757642 1.234585 0.849122 9 1 0 1.821787 2.497573 -0.083264 10 6 0 -0.535167 1.351353 -0.925848 11 6 0 -0.535748 -1.349970 -0.926766 12 1 0 1.820781 -2.497742 -0.085119 13 1 0 3.757154 -1.236229 0.848187 14 1 0 -0.637129 -2.400896 -0.672576 15 16 0 -1.712576 -0.000004 0.291492 16 8 0 -3.066525 0.000002 -0.190269 17 8 0 -1.383716 -0.000783 1.692443 18 1 0 -1.052236 -1.139552 -1.863518 19 1 0 -1.051938 1.141689 -1.862577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376678 0.000000 3 C 2.430597 1.426376 0.000000 4 C 2.816107 2.458115 1.422194 0.000000 5 C 2.429670 2.818060 2.458125 1.426360 0.000000 6 C 1.422275 2.429672 2.816127 2.430581 1.376679 7 H 4.071947 2.724793 2.167935 3.395679 4.578139 8 H 1.089211 2.148419 3.425693 3.905025 3.402733 9 H 2.149056 1.088733 2.172684 3.438723 3.906717 10 C 3.748275 2.512483 1.436764 2.430249 3.731622 11 C 4.229855 3.731643 2.430269 1.436807 2.512490 12 H 3.423909 3.906717 3.438731 2.172674 1.088734 13 H 2.168078 3.402736 3.905043 3.425676 2.148419 14 H 4.838556 4.578153 3.395707 2.167949 2.724740 15 S 4.670707 3.835611 2.703210 2.702963 3.835253 16 O 6.041954 5.100196 3.880370 3.880041 5.099681 17 O 4.525133 3.940386 3.226197 3.225899 3.939901 18 H 4.929251 4.238477 2.837121 2.191968 3.396399 19 H 4.588400 3.396500 2.191993 2.837082 4.238443 6 7 8 9 10 6 C 0.000000 7 H 4.838577 0.000000 8 H 2.168075 4.793691 0.000000 9 H 3.423910 2.529084 2.492392 0.000000 10 C 4.229844 1.085953 4.646758 2.752998 0.000000 11 C 3.748285 3.762112 5.316663 4.590540 2.701324 12 H 2.149057 5.512554 4.307494 4.995316 4.590518 13 H 1.089210 5.903099 2.470813 4.307496 5.316653 14 H 4.071904 4.802973 5.903075 5.512581 3.762169 15 S 4.670564 2.802579 5.635464 4.343968 2.166651 16 O 6.041739 3.450665 7.012402 5.490438 2.962263 17 O 4.524925 3.452144 5.354520 4.435106 3.066554 18 H 4.588326 3.760157 6.010813 4.965681 2.711309 19 H 4.929274 1.783741 5.522137 3.641795 1.090171 11 12 13 14 15 11 C 0.000000 12 H 2.752995 0.000000 13 H 4.646763 2.492392 0.000000 14 H 1.085972 2.528993 4.793630 0.000000 15 S 2.165984 4.343403 5.635256 2.801837 0.000000 16 O 2.961366 5.489585 7.012079 3.449477 1.437105 17 O 3.065879 4.434336 5.354217 3.451267 1.439032 18 H 1.090202 3.641650 5.522040 1.783717 2.525606 19 H 2.711191 4.965615 6.010831 3.760063 2.525850 16 17 18 19 16 O 0.000000 17 O 2.525164 0.000000 18 H 2.855820 3.748537 0.000000 19 H 2.856330 3.748797 2.281241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129103 0.7130033 0.6642545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6364299949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167718078123E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002023053 -0.004040065 -0.000541459 2 6 -0.003232755 -0.000911180 -0.004677607 3 6 0.004758859 -0.002628314 0.006789768 4 6 0.004761087 0.002617898 0.006790726 5 6 -0.003228601 0.000914348 -0.004676600 6 6 0.002025843 0.004040193 -0.000537760 7 1 -0.001954833 -0.001624208 0.002526251 8 1 -0.000171351 0.000118144 0.000063818 9 1 -0.000109060 -0.000101909 -0.000081970 10 6 -0.028559822 -0.020166591 0.026186157 11 6 -0.028538212 0.020137419 0.026194391 12 1 -0.000108574 0.000101879 -0.000081782 13 1 -0.000171310 -0.000117921 0.000063974 14 1 -0.001950766 0.001620206 0.002524375 15 16 0.043571782 0.000009237 -0.048351390 16 8 0.007931681 0.000015233 0.003144916 17 8 -0.001413567 0.000016027 -0.013119093 18 1 0.002182417 -0.001573991 -0.001107625 19 1 0.002184128 0.001573596 -0.001109090 ------------------------------------------------------------------- Cartesian Forces: Max 0.048351390 RMS 0.012282620 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003791568 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.71017 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902742 0.708812 0.425254 2 6 0 1.832746 1.408570 -0.094185 3 6 0 0.722642 0.710385 -0.643702 4 6 0 0.722373 -0.709696 -0.644221 5 6 0 1.832183 -1.408736 -0.095236 6 6 0 2.902463 -0.709796 0.424721 7 1 0 -0.647312 2.392993 -0.656490 8 1 0 3.756695 1.235253 0.849464 9 1 0 1.821254 2.497073 -0.083724 10 6 0 -0.548398 1.341889 -0.913453 11 6 0 -0.548968 -1.340520 -0.914368 12 1 0 1.820250 -2.497243 -0.085579 13 1 0 3.756207 -1.236896 0.848530 14 1 0 -0.648165 -2.391835 -0.658289 15 16 0 -1.704916 -0.000002 0.282942 16 8 0 -3.063641 0.000007 -0.189217 17 8 0 -1.384145 -0.000777 1.687672 18 1 0 -1.040912 -1.148120 -1.869441 19 1 0 -1.040604 1.150255 -1.868508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379989 0.000000 3 C 2.428066 1.421887 0.000000 4 C 2.812464 2.454082 1.420081 0.000000 5 C 2.429201 2.817307 2.454093 1.421872 0.000000 6 C 1.418609 2.429204 2.812483 2.428051 1.379990 7 H 4.075477 2.726896 2.169817 3.391587 4.573406 8 H 1.089188 2.149905 3.422062 3.901414 3.403951 9 H 2.150942 1.088614 2.170893 3.435850 3.905842 10 C 3.755435 2.519027 1.444682 2.428239 3.728617 11 C 4.231862 3.728641 2.428264 1.444724 2.519030 12 H 3.422211 3.905842 3.435858 2.170884 1.088615 13 H 2.166413 3.403954 3.901433 3.422046 2.149905 14 H 4.837046 4.573424 3.391621 2.169830 2.726836 15 S 4.664031 3.826402 2.693763 2.693516 3.826045 16 O 6.039678 5.095850 3.879064 3.878738 5.095340 17 O 4.524888 3.938230 3.221740 3.221445 3.937750 18 H 4.926076 4.236285 2.840176 2.191473 3.386798 19 H 4.583251 3.386900 2.191500 2.840138 4.236253 6 7 8 9 10 6 C 0.000000 7 H 4.837067 0.000000 8 H 2.166411 4.796200 0.000000 9 H 3.422212 2.536278 2.491779 0.000000 10 C 4.231851 1.086570 4.653286 2.763720 0.000000 11 C 3.755443 3.743700 5.318312 4.586397 2.682409 12 H 2.150943 5.507196 4.307627 4.994316 4.586371 13 H 1.089187 5.901877 2.472149 4.307629 5.318302 14 H 4.075429 4.784828 5.901853 5.507229 3.743762 15 S 4.663888 2.779836 5.628143 4.336324 2.137654 16 O 6.039465 3.432692 7.008686 5.487136 2.941362 17 O 4.524683 3.430474 5.353372 4.433021 3.044187 18 H 4.583177 3.763729 6.007491 4.966710 2.712310 19 H 4.926101 1.779905 5.514406 3.631749 1.091384 11 12 13 14 15 11 C 0.000000 12 H 2.763711 0.000000 13 H 4.653287 2.491779 0.000000 14 H 1.086590 2.536175 4.796132 0.000000 15 S 2.136997 4.335760 5.627936 2.779119 0.000000 16 O 2.940483 5.486292 7.008365 3.431539 1.438426 17 O 3.043525 4.432258 5.353071 3.429629 1.440889 18 H 1.091417 3.631604 5.514308 1.779878 2.528207 19 H 2.712204 4.966645 6.007511 3.763647 2.528466 16 17 18 19 16 O 0.000000 17 O 2.518615 0.000000 18 H 2.869283 3.753300 0.000000 19 H 2.869803 3.753573 2.298376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1291855 0.7147994 0.6655863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9367650215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225486258678E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002066723 -0.003914082 -0.000789888 2 6 -0.003107310 -0.000713858 -0.004840682 3 6 0.003805445 -0.001823302 0.007448354 4 6 0.003807648 0.001812475 0.007448776 5 6 -0.003102886 0.000716853 -0.004839571 6 6 0.002069583 0.003914373 -0.000786270 7 1 -0.002125116 -0.001730322 0.002735065 8 1 -0.000177160 0.000129173 0.000061818 9 1 -0.000090098 -0.000082992 -0.000088829 10 6 -0.029315210 -0.021386212 0.027910505 11 6 -0.029288893 0.021351043 0.027916336 12 1 -0.000089564 0.000082951 -0.000088666 13 1 -0.000177085 -0.000128940 0.000061957 14 1 -0.002120668 0.001725822 0.002733011 15 16 0.045796633 0.000013300 -0.051483163 16 8 0.008941989 0.000016476 0.002987736 17 8 -0.001067169 0.000017689 -0.014792432 18 1 0.002085577 -0.001617652 -0.000796361 19 1 0.002087559 0.001617206 -0.000797697 ------------------------------------------------------------------- Cartesian Forces: Max 0.051483163 RMS 0.012940424 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003170462 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.95448 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903649 0.707135 0.424847 2 6 0 1.831410 1.408305 -0.096328 3 6 0 0.724111 0.709715 -0.640292 4 6 0 0.723842 -0.709031 -0.640811 5 6 0 1.830849 -1.408470 -0.097379 6 6 0 2.903371 -0.708118 0.424315 7 1 0 -0.658766 2.383771 -0.641696 8 1 0 3.755769 1.235943 0.849762 9 1 0 1.820847 2.496699 -0.084217 10 6 0 -0.561324 1.332344 -0.900865 11 6 0 -0.561882 -1.330992 -0.901778 12 1 0 1.819847 -2.496869 -0.086070 13 1 0 3.755282 -1.237585 0.848829 14 1 0 -0.659595 -2.382638 -0.643505 15 16 0 -1.697246 0.000000 0.274265 16 8 0 -3.060550 0.000013 -0.188278 17 8 0 -1.384425 -0.000771 1.682546 18 1 0 -1.030685 -1.156518 -1.873315 19 1 0 -1.030367 1.158651 -1.872389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383097 0.000000 3 C 2.425884 1.417758 0.000000 4 C 2.809397 2.450771 1.418747 0.000000 5 C 2.428869 2.816775 2.450783 1.417744 0.000000 6 C 1.415253 2.428871 2.809416 2.425869 1.383098 7 H 4.079144 2.729457 2.171362 3.387777 4.568978 8 H 1.089174 2.151268 3.418791 3.898373 3.405189 9 H 2.152707 1.088513 2.169185 3.433646 3.905204 10 C 3.762238 2.525515 1.451863 2.426210 3.725607 11 C 4.233651 3.725633 2.426239 1.451904 2.525514 12 H 3.420717 3.905205 3.433655 2.169177 1.088514 13 H 2.164942 3.405192 3.898392 3.418775 2.151267 14 H 4.835781 4.568999 3.387816 2.171374 2.729390 15 S 4.657354 3.817339 2.683855 2.683609 3.816984 16 O 6.037186 5.091465 3.877067 3.876745 5.090960 17 O 4.524436 3.935922 3.216565 3.216273 3.935447 18 H 4.922777 4.234098 2.842970 2.190360 3.377248 19 H 4.577951 3.377349 2.190387 2.842933 4.234067 6 7 8 9 10 6 C 0.000000 7 H 4.835802 0.000000 8 H 2.164939 4.798966 0.000000 9 H 3.420719 2.544015 2.491133 0.000000 10 C 4.233639 1.087273 4.659536 2.774415 0.000000 11 C 3.762243 3.725117 5.319695 4.582251 2.663336 12 H 2.152707 5.502081 4.307838 4.993569 4.582220 13 H 1.089173 5.900822 2.473528 4.307840 5.319685 14 H 4.079091 4.766410 5.900798 5.502120 3.725182 15 S 4.657212 2.756772 5.620865 4.328856 2.108646 16 O 6.036976 3.414156 7.004802 5.483822 2.920448 17 O 4.524233 3.408038 5.352064 4.430866 3.021374 18 H 4.577877 3.766810 6.004095 4.967706 2.713004 19 H 4.922801 1.775841 5.506648 3.621789 1.092716 11 12 13 14 15 11 C 0.000000 12 H 2.774397 0.000000 13 H 4.659533 2.491133 0.000000 14 H 1.087295 2.543897 4.798890 0.000000 15 S 2.108002 4.328295 5.620658 2.756082 0.000000 16 O 2.919589 5.482986 7.004484 3.413040 1.439633 17 O 3.020728 4.430109 5.351764 3.407225 1.442607 18 H 1.092749 3.621645 5.506552 1.775812 2.528623 19 H 2.712911 4.967643 6.004115 3.766743 2.528897 16 17 18 19 16 O 0.000000 17 O 2.511848 0.000000 18 H 2.880497 3.755666 0.000000 19 H 2.881026 3.755952 2.315169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458433 0.7166715 0.6669241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2507724110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285196920362E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002026182 -0.003627024 -0.001071643 2 6 -0.002882295 -0.000470756 -0.004839668 3 6 0.002663475 -0.001094360 0.007976915 4 6 0.002666005 0.001083218 0.007976677 5 6 -0.002877591 0.000473463 -0.004838475 6 6 0.002029089 0.003627559 -0.001068174 7 1 -0.002241165 -0.001785700 0.002893717 8 1 -0.000175104 0.000134596 0.000051057 9 1 -0.000066918 -0.000059729 -0.000099604 10 6 -0.029166308 -0.021893527 0.028914425 11 6 -0.029135469 0.021852423 0.028916804 12 1 -0.000066338 0.000059664 -0.000099464 13 1 -0.000175002 -0.000134339 0.000051180 14 1 -0.002236419 0.001780741 0.002891507 15 16 0.046717317 0.000017609 -0.053254255 16 8 0.009742391 0.000017608 0.002669200 17 8 -0.000604849 0.000019130 -0.016188432 18 1 0.001890469 -0.001608657 -0.000440387 19 1 0.001892530 0.001608082 -0.000441382 ------------------------------------------------------------------- Cartesian Forces: Max 0.053254255 RMS 0.013246730 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670208 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.19880 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.904515 0.705622 0.424315 2 6 0 1.830198 1.408153 -0.098424 3 6 0 0.725046 0.709349 -0.636704 4 6 0 0.724779 -0.708670 -0.637223 5 6 0 1.829639 -1.408317 -0.099475 6 6 0 2.904239 -0.706605 0.423785 7 1 0 -0.670586 2.374458 -0.626321 8 1 0 3.754879 1.236642 0.849979 9 1 0 1.820566 2.496453 -0.084773 10 6 0 -0.573919 1.322796 -0.888085 11 6 0 -0.574462 -1.321464 -0.888998 12 1 0 1.819569 -2.496624 -0.086626 13 1 0 3.754392 -1.238282 0.849047 14 1 0 -0.671390 -2.373351 -0.628143 15 16 0 -1.689583 0.000004 0.265469 16 8 0 -3.057257 0.000019 -0.187475 17 8 0 -1.384536 -0.000764 1.677053 18 1 0 -1.021693 -1.164727 -1.875209 19 1 0 -1.021365 1.166857 -1.874288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385988 0.000000 3 C 2.424017 1.414013 0.000000 4 C 2.806837 2.448100 1.418019 0.000000 5 C 2.428673 2.816470 2.448112 1.414000 0.000000 6 C 1.412228 2.428676 2.806857 2.424002 1.385988 7 H 4.082915 2.732461 2.172667 3.384204 4.564875 8 H 1.089170 2.152506 3.415868 3.895833 3.406438 9 H 2.154342 1.088428 2.167610 3.432020 3.904808 10 C 3.768660 2.531921 1.458361 2.424129 3.722630 11 C 4.235227 3.722661 2.424164 1.458401 2.531915 12 H 3.419437 3.904809 3.432030 2.167603 1.088429 13 H 2.163666 3.406441 3.895852 3.415852 2.152505 14 H 4.834754 4.564901 3.384250 2.172679 2.732385 15 S 4.650684 3.808433 2.673484 2.673240 3.808080 16 O 6.034475 5.087041 3.874373 3.874056 5.086542 17 O 4.523747 3.933431 3.210617 3.210328 3.932960 18 H 4.919464 4.232016 2.845550 2.188781 3.367887 19 H 4.572619 3.367986 2.188808 2.845514 4.231986 6 7 8 9 10 6 C 0.000000 7 H 4.834775 0.000000 8 H 2.163664 4.801961 0.000000 9 H 3.419438 2.552254 2.490472 0.000000 10 C 4.235215 1.088052 4.665488 2.785020 0.000000 11 C 3.768661 3.706491 5.320821 4.578147 2.644260 12 H 2.154343 5.497234 4.308123 4.993077 4.578110 13 H 1.089169 5.899918 2.474924 4.308126 5.320810 14 H 4.082856 4.747810 5.899894 5.497280 3.706559 15 S 4.650543 2.733437 5.613652 4.321582 2.079705 16 O 6.034267 3.395106 7.000767 5.480501 2.899580 17 O 4.523547 3.384810 5.350589 4.428634 2.998140 18 H 4.572547 3.769460 6.000739 4.968736 2.713428 19 H 4.919488 1.771657 5.499001 3.612030 1.094131 11 12 13 14 15 11 C 0.000000 12 H 2.784993 0.000000 13 H 4.665479 2.490471 0.000000 14 H 1.088075 2.552119 4.801877 0.000000 15 S 2.079078 4.321025 5.613446 2.732777 0.000000 16 O 2.898745 5.479674 7.000452 3.394029 1.440726 17 O 2.997513 4.427884 5.350292 3.384032 1.444168 18 H 1.094164 3.611890 5.498906 1.771626 2.526891 19 H 2.713348 4.968675 6.000758 3.769407 2.527177 16 17 18 19 16 O 0.000000 17 O 2.504887 0.000000 18 H 2.889395 3.755666 0.000000 19 H 2.889932 3.755962 2.331584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628752 0.7186220 0.6682663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5782987247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 0.000000 0.000277 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345395344409E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001919970 -0.003241840 -0.001375588 2 6 -0.002610278 -0.000211567 -0.004713424 3 6 0.001472451 -0.000506491 0.008403148 4 6 0.001475639 0.000495023 0.008402149 5 6 -0.002605236 0.000213893 -0.004712171 6 6 0.001922924 0.003242698 -0.001372290 7 1 -0.002301064 -0.001792177 0.003005165 8 1 -0.000166531 0.000134578 0.000031722 9 1 -0.000042695 -0.000034955 -0.000114731 10 6 -0.028307035 -0.021730484 0.029275269 11 6 -0.028272038 0.021683754 0.029273348 12 1 -0.000042069 0.000034867 -0.000114613 13 1 -0.000166397 -0.000134285 0.000031842 14 1 -0.002296103 0.001786815 0.003002814 15 16 0.046486526 0.000021971 -0.053784039 16 8 0.010315369 0.000018641 0.002204876 17 8 -0.000049871 0.000020347 -0.017277920 18 1 0.001632250 -0.001566908 -0.000082531 19 1 0.001634189 0.001566122 -0.000083026 ------------------------------------------------------------------- Cartesian Forces: Max 0.053784039 RMS 0.013246806 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284171 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.44312 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905333 0.704275 0.423637 2 6 0 1.829096 1.408113 -0.100469 3 6 0 0.725467 0.709210 -0.632901 4 6 0 0.725201 -0.708536 -0.633421 5 6 0 1.828540 -1.408276 -0.101518 6 6 0 2.905058 -0.705257 0.423109 7 1 0 -0.682725 2.365111 -0.610284 8 1 0 3.754036 1.237336 0.850075 9 1 0 1.820405 2.496332 -0.085427 10 6 0 -0.586163 1.313335 -0.875116 11 6 0 -0.586690 -1.312024 -0.876031 12 1 0 1.819411 -2.496504 -0.087280 13 1 0 3.753551 -1.238975 0.849143 14 1 0 -0.683503 -2.364033 -0.612119 15 16 0 -1.681946 0.000008 0.256568 16 8 0 -3.053770 0.000025 -0.186838 17 8 0 -1.384451 -0.000757 1.671180 18 1 0 -1.014011 -1.172789 -1.875239 19 1 0 -1.013674 1.174913 -1.874319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388655 0.000000 3 C 2.422420 1.410656 0.000000 4 C 2.804707 2.445982 1.417746 0.000000 5 C 2.428610 2.816390 2.445994 1.410643 0.000000 6 C 1.409533 2.428613 2.804727 2.422404 1.388654 7 H 4.086751 2.735874 2.173827 3.380843 4.561112 8 H 1.089174 2.153623 3.413264 3.893716 3.407688 9 H 2.155849 1.088358 2.166201 3.430882 3.904650 10 C 3.774687 2.538216 1.464243 2.421994 3.719733 11 C 4.236606 3.719767 2.422035 1.464280 2.538202 12 H 3.418369 3.904651 3.430892 2.166193 1.088359 13 H 2.162579 3.407692 3.893735 3.413248 2.153622 14 H 4.833948 4.561143 3.380895 2.173838 2.735789 15 S 4.644032 3.799691 2.662660 2.662419 3.799342 16 O 6.031548 5.082574 3.870988 3.870675 5.082081 17 O 4.522796 3.930718 3.203841 3.203556 3.930252 18 H 4.916244 4.230144 2.848000 2.186893 3.358814 19 H 4.567354 3.358909 2.186917 2.847964 4.230115 6 7 8 9 10 6 C 0.000000 7 H 4.833969 0.000000 8 H 2.162576 4.805141 0.000000 9 H 3.418371 2.560929 2.489812 0.000000 10 C 4.236594 1.088895 4.671123 2.795472 0.000000 11 C 3.774684 3.687976 5.321709 4.574138 2.625359 12 H 2.155850 5.492678 4.308476 4.992836 4.574095 13 H 1.089173 5.899144 2.476311 4.308479 5.321698 14 H 4.086686 4.729144 5.899121 5.492733 3.688045 15 S 4.643893 2.709906 5.606527 4.314518 2.050921 16 O 6.031343 3.375617 6.996597 5.477173 2.878818 17 O 4.522598 3.360779 5.348938 4.426311 2.974513 18 H 4.567285 3.771816 5.997526 4.969888 2.713689 19 H 4.916267 1.767450 5.491565 3.602539 1.095597 11 12 13 14 15 11 C 0.000000 12 H 2.795433 0.000000 13 H 4.671108 2.489811 0.000000 14 H 1.088920 2.560778 4.805048 0.000000 15 S 2.050316 4.313966 5.606322 2.709279 0.000000 16 O 2.878011 5.476355 6.996285 3.374582 1.441704 17 O 2.973908 4.425569 5.348643 3.360038 1.445556 18 H 1.095630 3.602402 5.491473 1.767419 2.523131 19 H 2.713623 4.969828 5.997544 3.771778 2.523425 16 17 18 19 16 O 0.000000 17 O 2.497772 0.000000 18 H 2.895999 3.753395 0.000000 19 H 2.896541 3.753698 2.347702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802609 0.7206530 0.6696101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9188500371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404836813850E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001764561 -0.002807629 -0.001692007 2 6 -0.002328250 0.000040740 -0.004493315 3 6 0.000325973 -0.000073215 0.008744431 4 6 0.000330103 0.000061328 0.008742584 5 6 -0.002322766 -0.000038889 -0.004492038 6 6 0.001767560 0.002808897 -0.001688868 7 1 -0.002304723 -0.001752353 0.003072335 8 1 -0.000152637 0.000129602 0.000004129 9 1 -0.000019729 -0.000010753 -0.000134091 10 6 -0.026883637 -0.020941822 0.029054542 11 6 -0.026844966 0.020889997 0.029047687 12 1 -0.000019053 0.000010660 -0.000133993 13 1 -0.000152458 -0.000129270 0.000004266 14 1 -0.002299629 0.001746656 0.003069845 15 16 0.045227083 0.000026228 -0.053172895 16 8 0.010650320 0.000019579 0.001609267 17 8 0.000576500 0.000021325 -0.018037626 18 1 0.001342057 -0.001509714 0.000247821 19 1 0.001343690 0.001508634 0.000247929 ------------------------------------------------------------------- Cartesian Forces: Max 0.053172895 RMS 0.012975581 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= -0.0000915005 Current lowest Hessian eigenvalue = 0.0004009805 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002922 at pt 67 Maximum DWI gradient std dev = 0.001994392 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.68744 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906098 0.703088 0.422792 2 6 0 1.828087 1.408183 -0.102460 3 6 0 0.725394 0.709236 -0.628840 4 6 0 0.725131 -0.708567 -0.629361 5 6 0 1.827534 -1.408346 -0.103509 6 6 0 2.905824 -0.704070 0.422265 7 1 0 -0.695123 2.355797 -0.593485 8 1 0 3.753255 1.238014 0.850002 9 1 0 1.820357 2.496334 -0.086219 10 6 0 -0.598043 1.304060 -0.861958 11 6 0 -0.598551 -1.302774 -0.862878 12 1 0 1.819367 -2.496505 -0.088071 13 1 0 3.752770 -1.239651 0.849071 14 1 0 -0.695872 -2.354751 -0.595333 15 16 0 -1.674361 0.000012 0.247577 16 8 0 -3.050099 0.000032 -0.186406 17 8 0 -1.384139 -0.000750 1.664918 18 1 0 -1.007660 -1.180800 -1.873534 19 1 0 -1.007316 1.182918 -1.872613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391099 0.000000 3 C 2.421041 1.407670 0.000000 4 C 2.802930 2.444334 1.417804 0.000000 5 C 2.428672 2.816529 2.444348 1.407658 0.000000 6 C 1.407159 2.428676 2.802951 2.421025 1.391098 7 H 4.090606 2.739647 2.174921 3.377682 4.557701 8 H 1.089187 2.154626 3.410941 3.891944 3.408930 9 H 2.157234 1.088299 2.164971 3.430148 3.904724 10 C 3.780311 2.544363 1.469573 2.419827 3.716962 11 C 4.237806 3.717001 2.419874 1.469607 2.544341 12 H 3.417509 3.904725 3.430158 2.164964 1.088300 13 H 2.161666 3.408935 3.891964 3.410925 2.154624 14 H 4.833338 4.557738 3.377742 2.174932 2.739553 15 S 4.637416 3.791124 2.651402 2.651164 3.790778 16 O 6.028407 5.078054 3.866919 3.866611 5.077568 17 O 4.521548 3.927737 3.196175 3.195894 3.927277 18 H 4.913212 4.228593 2.850434 2.184842 3.350088 19 H 4.562229 3.350179 2.184864 2.850398 4.228564 6 7 8 9 10 6 C 0.000000 7 H 4.833359 0.000000 8 H 2.161663 4.808446 0.000000 9 H 3.417511 2.569962 2.489171 0.000000 10 C 4.237794 1.089795 4.676426 2.805698 0.000000 11 C 3.780302 3.669747 5.322385 4.570288 2.606835 12 H 2.157234 5.488437 4.308891 4.992840 4.570237 13 H 1.089186 5.898471 2.477665 4.308894 5.322373 14 H 4.090534 4.710549 5.898448 5.488500 3.669818 15 S 4.637278 2.686264 5.599516 4.307679 2.022392 16 O 6.028205 3.355779 6.992307 5.473837 2.858223 17 O 4.521353 3.335932 5.347096 4.423879 2.950522 18 H 4.562163 3.774086 5.994550 4.971266 2.713965 19 H 4.913233 1.763315 5.484406 3.593327 1.097089 11 12 13 14 15 11 C 0.000000 12 H 2.805645 0.000000 13 H 4.676403 2.489170 0.000000 14 H 1.089820 2.569793 4.808344 0.000000 15 S 2.021814 4.307133 5.599314 2.685675 0.000000 16 O 2.857447 5.473030 6.991999 3.354789 1.442565 17 O 2.949944 4.423145 5.346804 3.335232 1.446750 18 H 1.097121 3.593193 5.484317 1.763284 2.517523 19 H 2.713913 4.971205 5.994566 3.774063 2.517821 16 17 18 19 16 O 0.000000 17 O 2.490547 0.000000 18 H 2.900400 3.748987 0.000000 19 H 2.900944 3.749293 2.363719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979700 0.7227668 0.6709519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2716954279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462430005020E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001574532 -0.002360745 -0.002012276 2 6 -0.002059990 0.000269786 -0.004202882 3 6 -0.000717076 0.000219405 0.009008602 4 6 -0.000711799 -0.000231836 0.009005810 5 6 -0.002053922 -0.000268455 -0.004201611 6 6 0.001577622 0.002362479 -0.002009242 7 1 -0.002253186 -0.001669276 0.003097680 8 1 -0.000134360 0.000120315 -0.000031396 9 1 0.000000532 0.000011456 -0.000157112 10 6 -0.025002942 -0.019572018 0.028299306 11 6 -0.024961239 0.019515875 0.028287108 12 1 0.000001267 -0.000011560 -0.000157030 13 1 -0.000134138 -0.000119926 -0.000031227 14 1 -0.002248049 0.001663322 0.003095072 15 16 0.043035450 0.000030101 -0.051504908 16 8 0.010740377 0.000020437 0.000896591 17 8 0.001253949 0.000022066 -0.018447220 18 1 0.001045895 -0.001450992 0.000531979 19 1 0.001047076 0.001449565 0.000532755 ------------------------------------------------------------------- Cartesian Forces: Max 0.051504908 RMS 0.012460076 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786491 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.93176 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906805 0.702054 0.421751 2 6 0 1.827151 1.408360 -0.104400 3 6 0 0.724845 0.709378 -0.624462 4 6 0 0.724585 -0.708716 -0.624984 5 6 0 1.826600 -1.408521 -0.105449 6 6 0 2.906533 -0.703035 0.421225 7 1 0 -0.707709 2.346595 -0.575792 8 1 0 3.752549 1.238663 0.849700 9 1 0 1.820411 2.496453 -0.087192 10 6 0 -0.609537 1.295094 -0.848607 11 6 0 -0.610025 -1.293835 -0.849534 12 1 0 1.819426 -2.496626 -0.089043 13 1 0 3.752065 -1.240297 0.848770 14 1 0 -0.708430 -2.345584 -0.577655 15 16 0 -1.666859 0.000018 0.238513 16 8 0 -3.046250 0.000040 -0.186228 17 8 0 -1.383560 -0.000742 1.658252 18 1 0 -1.002620 -1.188920 -1.870227 19 1 0 -1.002271 1.191029 -1.869300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393326 0.000000 3 C 2.419827 1.405033 0.000000 4 C 2.801430 2.443086 1.418094 0.000000 5 C 2.428850 2.816881 2.443100 1.405021 0.000000 6 C 1.405089 2.428855 2.801452 2.419811 1.393324 7 H 4.094426 2.743722 2.176019 3.374731 4.554651 8 H 1.089207 2.155519 3.408854 3.890443 3.410158 9 H 2.158505 1.088251 2.163923 3.429747 3.905022 10 C 3.785521 2.550317 1.474408 2.417672 3.714375 11 C 4.238848 3.714419 2.417726 1.474439 2.550285 12 H 3.416849 3.905023 3.429758 2.163916 1.088251 13 H 2.160911 3.410163 3.890464 3.408837 2.155516 14 H 4.832891 4.554693 3.374797 2.176030 2.743618 15 S 4.630857 3.782739 2.639727 2.639494 3.782399 16 O 6.025058 5.073469 3.862171 3.861869 5.072991 17 O 4.519966 3.924433 3.187542 3.187266 3.923979 18 H 4.910453 4.227482 2.852998 2.182764 3.341729 19 H 4.557290 3.341815 2.182783 2.852960 4.227451 6 7 8 9 10 6 C 0.000000 7 H 4.832912 0.000000 8 H 2.160909 4.811802 0.000000 9 H 3.416852 2.579260 2.488565 0.000000 10 C 4.238837 1.090743 4.681369 2.815611 0.000000 11 C 3.785505 3.652015 5.322874 4.566670 2.588929 12 H 2.158505 5.484535 4.309360 4.993079 4.566610 13 H 1.089206 5.897861 2.478961 4.309364 5.322863 14 H 4.094348 4.692179 5.897838 5.484607 3.652085 15 S 4.630721 2.662608 5.592653 4.301084 1.994237 16 O 6.024860 3.335694 6.987918 5.470492 2.837866 17 O 4.519773 3.310244 5.345043 4.421311 2.926200 18 H 4.557226 3.776559 5.991893 4.972996 2.714506 19 H 4.910472 1.759336 5.477549 3.584352 1.098583 11 12 13 14 15 11 C 0.000000 12 H 2.815542 0.000000 13 H 4.681339 2.488564 0.000000 14 H 1.090769 2.579071 4.811690 0.000000 15 S 1.993690 4.300546 5.592453 2.662060 0.000000 16 O 2.837125 5.469696 6.987613 3.334751 1.443303 17 O 2.925652 4.420587 5.344755 3.309587 1.447729 18 H 1.098613 3.584222 5.477464 1.759307 2.510292 19 H 2.714467 4.972935 5.991908 3.776548 2.510589 16 17 18 19 16 O 0.000000 17 O 2.483273 0.000000 18 H 2.902740 3.742598 0.000000 19 H 2.903281 3.742903 2.379948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159599 0.7249669 0.6722867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6358677099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000170 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517200040006E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001363353 -0.001927260 -0.002328369 2 6 -0.001819368 0.000464811 -0.003859057 3 6 -0.001621269 0.000396943 0.009195549 4 6 -0.001614723 -0.000410052 0.009191714 5 6 -0.001812556 -0.000464048 -0.003857827 6 6 0.001366597 0.001929518 -0.002325375 7 1 -0.002148126 -0.001546342 0.003082898 8 1 -0.000112230 0.000107508 -0.000074453 9 1 0.000017343 0.000030579 -0.000182828 10 6 -0.022744768 -0.017667214 0.027047204 11 6 -0.022700852 0.017607799 0.027029538 12 1 0.000018149 -0.000030693 -0.000182761 13 1 -0.000111959 -0.000107050 -0.000074235 14 1 -0.002143036 0.001540229 0.003080198 15 16 0.039990971 0.000033307 -0.048856049 16 8 0.010580492 0.000021210 0.000081583 17 8 0.001961858 0.000022552 -0.018487468 18 1 0.000764748 -0.001401208 0.000759142 19 1 0.000765375 0.001399407 0.000760597 ------------------------------------------------------------------- Cartesian Forces: Max 0.048856049 RMS 0.011723037 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652614 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.17607 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907452 0.701162 0.420473 2 6 0 1.826263 1.408639 -0.106292 3 6 0 0.723827 0.709600 -0.619692 4 6 0 0.723570 -0.708945 -0.620217 5 6 0 1.825716 -1.408801 -0.107340 6 6 0 2.907182 -0.702142 0.419949 7 1 0 -0.720402 2.337597 -0.557032 8 1 0 3.751938 1.239272 0.849089 9 1 0 1.820561 2.496688 -0.088398 10 6 0 -0.620616 1.286584 -0.835058 11 6 0 -0.621080 -1.285357 -0.835996 12 1 0 1.819581 -2.496861 -0.090249 13 1 0 3.751456 -1.240903 0.848160 14 1 0 -0.721091 -2.336624 -0.558913 15 16 0 -1.659478 0.000025 0.229393 16 8 0 -3.042233 0.000048 -0.186369 17 8 0 -1.382662 -0.000733 1.651161 18 1 0 -0.998832 -1.197376 -1.865435 19 1 0 -0.998481 1.199473 -1.864498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395341 0.000000 3 C 2.418726 1.402712 0.000000 4 C 2.800139 2.442174 1.418546 0.000000 5 C 2.429132 2.817441 2.442189 1.402700 0.000000 6 C 1.403304 2.429138 2.800162 2.418708 1.395338 7 H 4.098141 2.748023 2.177176 3.372012 4.551971 8 H 1.089234 2.156307 3.406953 3.889141 3.411360 9 H 2.159675 1.088210 2.163049 3.429621 3.905538 10 C 3.790295 2.556015 1.478789 2.415601 3.712036 11 C 4.239754 3.712084 2.415660 1.478816 2.555971 12 H 3.416380 3.905539 3.429633 2.163041 1.088211 13 H 2.160295 3.411367 3.889164 3.406935 2.156304 14 H 4.832563 4.552019 3.372086 2.177187 2.747908 15 S 4.624387 3.774556 2.627658 2.627431 3.774223 16 O 6.021509 5.068806 3.856740 3.856445 5.068336 17 O 4.518001 3.920737 3.177837 3.177568 3.920290 18 H 4.908042 4.226945 2.855869 2.180780 3.333717 19 H 4.552551 3.333800 2.180794 2.855829 4.226913 6 7 8 9 10 6 C 0.000000 7 H 4.832584 0.000000 8 H 2.160292 4.815113 0.000000 9 H 3.416383 2.588710 2.488010 0.000000 10 C 4.239743 1.091735 4.685916 2.825101 0.000000 11 C 3.790273 3.635035 5.323208 4.563373 2.571940 12 H 2.159675 5.481002 4.309878 4.993549 4.563305 13 H 1.089233 5.897266 2.480175 4.309882 5.323197 14 H 4.098056 4.674222 5.897244 5.481084 3.635104 15 S 4.624255 2.639048 5.585981 4.294763 1.966602 16 O 6.021314 3.315483 6.983452 5.467136 2.817837 17 O 4.517811 3.283671 5.342757 4.418577 2.901584 18 H 4.552491 3.779613 5.989633 4.975233 2.715654 19 H 4.908059 1.755598 5.470980 3.575514 1.100054 11 12 13 14 15 11 C 0.000000 12 H 2.825015 0.000000 13 H 4.685876 2.488008 0.000000 14 H 1.091760 2.588500 4.814991 0.000000 15 S 1.966094 4.294235 5.585784 2.638545 0.000000 16 O 2.817137 5.466354 6.983153 3.314593 1.443908 17 O 2.901071 4.417864 5.342472 3.283061 1.448466 18 H 1.100083 3.575388 5.470899 1.755570 2.501704 19 H 2.715627 4.975170 5.989646 3.779614 2.501994 16 17 18 19 16 O 0.000000 17 O 2.476024 0.000000 18 H 2.903201 3.734398 0.000000 19 H 2.903732 3.734696 2.396849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341704 0.7272581 0.6736073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0100545479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000194 -0.000001 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568274528027E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001144258 -0.001525267 -0.002632242 2 6 -0.001612738 0.000619033 -0.003473559 3 6 -0.002365777 0.000487332 0.009298385 4 6 -0.002357927 -0.000501247 0.009293430 5 6 -0.001605015 -0.000618875 -0.003472421 6 6 0.001147726 0.001528090 -0.002629211 7 1 -0.001991629 -0.001387508 0.003028669 8 1 -0.000086517 0.000091987 -0.000124676 9 1 0.000030472 0.000046032 -0.000209884 10 6 -0.020174453 -0.015280934 0.025333244 11 6 -0.020129362 0.015219616 0.025310339 12 1 0.000031364 -0.000046153 -0.000209830 13 1 -0.000086198 -0.000091435 -0.000124391 14 1 -0.001986684 0.001381350 0.003025910 15 16 0.036167956 0.000035491 -0.045305116 16 8 0.010166600 0.000021895 -0.000819483 17 8 0.002677660 0.000022760 -0.018139547 18 1 0.000515118 -0.001367422 0.000924141 19 1 0.000515146 0.001365257 0.000926241 ------------------------------------------------------------------- Cartesian Forces: Max 0.045305116 RMS 0.010787037 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001593230 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.42037 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908038 0.700400 0.418906 2 6 0 1.825398 1.409021 -0.108136 3 6 0 0.722335 0.709878 -0.614435 4 6 0 0.722083 -0.709231 -0.614963 5 6 0 1.824856 -1.409183 -0.109184 6 6 0 2.907769 -0.701378 0.418384 7 1 0 -0.733088 2.328924 -0.536977 8 1 0 3.751453 1.239828 0.848057 9 1 0 1.820801 2.497035 -0.089901 10 6 0 -0.631229 1.278725 -0.821304 11 6 0 -0.631668 -1.277533 -0.822256 12 1 0 1.819827 -2.497209 -0.091752 13 1 0 3.750974 -1.241454 0.847131 14 1 0 -0.733744 -2.327991 -0.538876 15 16 0 -1.652277 0.000032 0.220240 16 8 0 -3.038062 0.000057 -0.186921 17 8 0 -1.381378 -0.000724 1.643625 18 1 0 -0.996202 -1.206486 -1.859257 19 1 0 -0.995854 1.208568 -1.858306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397149 0.000000 3 C 2.417681 1.400674 0.000000 4 C 2.798990 2.441551 1.419109 0.000000 5 C 2.429506 2.818204 2.441567 1.400662 0.000000 6 C 1.401778 2.429513 2.799015 2.417662 1.397146 7 H 4.101658 2.752449 2.178432 3.369568 4.549673 8 H 1.089267 2.156993 3.405185 3.887974 3.412527 9 H 2.160756 1.088177 2.162335 3.429725 3.906268 10 C 3.794600 2.561367 1.482739 2.413710 3.710029 11 C 4.240545 3.710082 2.413776 1.482761 2.561311 12 H 3.416091 3.906268 3.429737 2.162327 1.088178 13 H 2.159796 3.412535 3.887998 3.405167 2.156989 14 H 4.832296 4.549726 3.369648 2.178442 2.752323 15 S 4.618058 3.766604 2.615215 2.614997 3.766280 16 O 6.017775 5.064053 3.850611 3.850325 5.063593 17 O 4.515596 3.916563 3.166924 3.166663 3.916125 18 H 4.906051 4.227143 2.859267 2.178999 3.325991 19 H 4.548000 3.326070 2.179009 2.859224 4.227109 6 7 8 9 10 6 C 0.000000 7 H 4.832317 0.000000 8 H 2.159792 4.818253 0.000000 9 H 3.416095 2.598170 2.487520 0.000000 10 C 4.240535 1.092765 4.690009 2.834022 0.000000 11 C 3.794570 3.619143 5.323420 4.560517 2.556257 12 H 2.160756 5.477879 4.310437 4.994245 4.560438 13 H 1.089266 5.896623 2.481282 4.310441 5.323408 14 H 4.101566 4.656916 5.896602 5.477971 3.619209 15 S 4.617929 2.615726 5.579565 4.288763 1.939693 16 O 6.017584 3.295310 6.978949 5.463778 2.798264 17 O 4.515409 3.256158 5.340211 4.415639 2.876732 18 H 4.547942 3.783752 5.987841 4.978173 2.717872 19 H 4.906066 1.752185 5.464641 3.566644 1.101475 11 12 13 14 15 11 C 0.000000 12 H 2.833915 0.000000 13 H 4.689958 2.487519 0.000000 14 H 1.092789 2.597938 4.818120 0.000000 15 S 1.939230 4.288247 5.579373 2.615273 0.000000 16 O 2.797609 5.463011 6.978655 3.294475 1.444362 17 O 2.876261 4.414940 5.339930 3.255598 1.448935 18 H 1.101501 3.566520 5.464563 1.752160 2.492074 19 H 2.717854 4.978108 5.987852 3.783761 2.492349 16 17 18 19 16 O 0.000000 17 O 2.468907 0.000000 18 H 2.902007 3.724569 0.000000 19 H 2.902523 3.724854 2.415055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525101 0.7296459 0.6749026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3923051094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000214 -0.000001 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614891713606E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000931185 -0.001166727 -0.002915340 2 6 -0.001440686 0.000728415 -0.003054292 3 6 -0.002937974 0.000516238 0.009304043 4 6 -0.002928882 -0.000531056 0.009297940 5 6 -0.001431900 -0.000728905 -0.003053326 6 6 0.000934952 0.001170163 -0.002912199 7 1 -0.001786309 -0.001197801 0.002934488 8 1 -0.000057226 0.000074564 -0.000181540 9 1 0.000040015 0.000057401 -0.000236467 10 6 -0.017355662 -0.012484365 0.023198522 11 6 -0.017310711 0.012422882 0.023171057 12 1 0.000041015 -0.000057529 -0.000236427 13 1 -0.000056847 -0.000073906 -0.000181170 14 1 -0.001781616 0.001191736 0.002931710 15 16 0.031651381 0.000036259 -0.040948183 16 8 0.009496268 0.000022460 -0.001786984 17 8 0.003374350 0.000022653 -0.017386320 18 1 0.000309604 -0.001353193 0.001025912 19 1 0.000309042 0.001350712 0.001028575 ------------------------------------------------------------------- Cartesian Forces: Max 0.040948183 RMS 0.009679423 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001617151 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.66466 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908567 0.699757 0.416978 2 6 0 1.824529 1.409504 -0.109930 3 6 0 0.720353 0.710196 -0.608569 4 6 0 0.720107 -0.709558 -0.609101 5 6 0 1.823992 -1.409666 -0.110977 6 6 0 2.908301 -0.700733 0.416457 7 1 0 -0.745598 2.320736 -0.515335 8 1 0 3.751145 1.240315 0.846447 9 1 0 1.821131 2.497496 -0.091779 10 6 0 -0.641292 1.271780 -0.807342 11 6 0 -0.641703 -1.270626 -0.808312 12 1 0 1.820165 -2.497671 -0.093630 13 1 0 3.750669 -1.241936 0.845523 14 1 0 -0.746221 -2.319849 -0.517256 15 16 0 -1.645343 0.000041 0.211089 16 8 0 -3.033762 0.000068 -0.188013 17 8 0 -1.379616 -0.000713 1.635626 18 1 0 -0.994594 -1.216684 -1.851770 19 1 0 -0.994252 1.218746 -1.850798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398753 0.000000 3 C 2.416637 1.398885 0.000000 4 C 2.797921 2.441177 1.419754 0.000000 5 C 2.429960 2.819171 2.441195 1.398872 0.000000 6 C 1.400490 2.429968 2.797948 2.416618 1.398749 7 H 4.104839 2.756855 2.179804 3.367457 4.547770 8 H 1.089305 2.157575 3.403498 3.886878 3.413646 9 H 2.161762 1.088148 2.161765 3.430025 3.907210 10 C 3.798376 2.566246 1.486258 2.412137 3.708464 11 C 4.241245 3.708522 2.412208 1.486273 2.566177 12 H 3.415975 3.907211 3.430037 2.161755 1.088149 13 H 2.159389 3.413656 3.886904 3.403479 2.157570 14 H 4.832006 4.547829 3.367543 2.179814 2.756718 15 S 4.611950 3.758942 2.602436 2.602229 3.758629 16 O 6.013888 5.059209 3.843764 3.843490 5.058761 17 O 4.512679 3.911806 3.154627 3.154378 3.911378 18 H 4.904551 4.228277 2.863469 2.177522 3.318438 19 H 4.543583 3.318514 2.177527 2.863423 4.228242 6 7 8 9 10 6 C 0.000000 7 H 4.832028 0.000000 8 H 2.159385 4.821044 0.000000 9 H 3.415978 2.607440 2.487112 0.000000 10 C 4.241237 1.093827 4.693560 2.842170 0.000000 11 C 3.798337 3.604791 5.323548 4.558258 2.542407 12 H 2.161762 5.475219 4.311028 4.995167 4.558169 13 H 1.089304 5.895846 2.482251 4.311033 5.323537 14 H 4.104739 4.640586 5.895825 5.475321 3.604852 15 S 4.611825 2.592848 5.573512 4.283159 1.913803 16 O 6.013702 3.275414 6.974474 5.460439 2.779340 17 O 4.512497 3.227653 5.337384 4.412455 2.851745 18 H 4.543528 3.789644 5.986590 4.982068 2.721784 19 H 4.904565 1.749191 5.458423 3.557488 1.102812 11 12 13 14 15 11 C 0.000000 12 H 2.842042 0.000000 13 H 4.693498 2.487112 0.000000 14 H 1.093849 2.607185 4.820901 0.000000 15 S 1.913392 4.282658 5.573326 2.592450 0.000000 16 O 2.778737 5.459690 6.974186 3.274639 1.444642 17 O 2.851321 4.411771 5.337108 3.227148 1.449109 18 H 1.102836 3.557366 5.458347 1.749169 2.481790 19 H 2.721772 4.982001 5.986600 3.789659 2.482044 16 17 18 19 16 O 0.000000 17 O 2.462084 0.000000 18 H 2.899445 3.713322 0.000000 19 H 2.899936 3.713588 2.435430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708335 0.7321347 0.6761549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7794502998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000226 -0.000001 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656436946809E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739621 -0.000858929 -0.003168018 2 6 -0.001298797 0.000790508 -0.002606933 3 6 -0.003328815 0.000504746 0.009193631 4 6 -0.003318677 -0.000520494 0.009186432 5 6 -0.001288829 -0.000791678 -0.002606238 6 6 0.000743759 0.000863010 -0.003164703 7 1 -0.001536129 -0.000984499 0.002798788 8 1 -0.000024111 0.000056145 -0.000244165 9 1 0.000046241 0.000064335 -0.000260129 10 6 -0.014365120 -0.009382249 0.020702102 11 6 -0.014321923 0.009322733 0.020671292 12 1 0.000047374 -0.000064472 -0.000260108 13 1 -0.000023671 -0.000055362 -0.000243698 14 1 -0.001531806 0.000978685 0.002796043 15 16 0.026559120 0.000035172 -0.035919205 16 8 0.008571664 0.000022864 -0.002794874 17 8 0.004016783 0.000022180 -0.016216862 18 1 0.000157195 -0.001357948 0.001066775 19 1 0.000156121 0.001355254 0.001069872 ------------------------------------------------------------------- Cartesian Forces: Max 0.035919205 RMS 0.008438846 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001740171 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90891 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909049 0.699222 0.414586 2 6 0 1.823623 1.410089 -0.111659 3 6 0 0.717848 0.710543 -0.601944 4 6 0 0.717610 -0.709918 -0.602481 5 6 0 1.823095 -1.410253 -0.112706 6 6 0 2.908787 -0.700194 0.414068 7 1 0 -0.757660 2.313264 -0.491770 8 1 0 3.751096 1.240715 0.844025 9 1 0 1.821552 2.498069 -0.094124 10 6 0 -0.650665 1.266109 -0.793189 11 6 0 -0.651046 -1.264997 -0.794183 12 1 0 1.820596 -2.498245 -0.095975 13 1 0 3.750624 -1.242329 0.843107 14 1 0 -0.758247 -2.312426 -0.493713 15 16 0 -1.638812 0.000050 0.201999 16 8 0 -3.029383 0.000081 -0.189827 17 8 0 -1.377260 -0.000701 1.627166 18 1 0 -0.993806 -1.228542 -1.843036 19 1 0 -0.993476 1.230581 -1.842036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400149 0.000000 3 C 2.415538 1.397312 0.000000 4 C 2.796874 2.441024 1.420461 0.000000 5 C 2.430476 2.820342 2.441044 1.397299 0.000000 6 C 1.399416 2.430486 2.796904 2.415517 1.400143 7 H 4.107478 2.761020 2.181279 3.365755 4.546269 8 H 1.089347 2.158048 3.401838 3.885793 3.414697 9 H 2.162704 1.088123 2.161316 3.430494 3.908366 10 C 3.801532 2.570470 1.489314 2.411063 3.707486 11 C 4.241881 3.707548 2.411138 1.489323 2.570386 12 H 3.416020 3.908367 3.430507 2.161305 1.088124 13 H 2.159050 3.414708 3.885822 3.401817 2.158042 14 H 4.831572 4.546332 3.365845 2.181288 2.760871 15 S 4.606199 3.751673 2.589396 2.589202 3.751372 16 O 6.009916 5.054296 3.836188 3.835927 5.053863 17 O 4.509179 3.906341 3.140745 3.140509 3.905927 18 H 4.903612 4.230597 2.868819 2.176440 3.310890 19 H 4.539205 3.310962 2.176441 2.868771 4.230562 6 7 8 9 10 6 C 0.000000 7 H 4.831594 0.000000 8 H 2.159046 4.823235 0.000000 9 H 3.416024 2.616220 2.486806 0.000000 10 C 4.241876 1.094913 4.696447 2.849258 0.000000 11 C 3.801484 3.592600 5.323643 4.556806 2.531106 12 H 2.162704 5.473086 4.311641 4.996314 4.556709 13 H 1.089346 5.894808 2.483045 4.311647 5.323633 14 H 4.107371 4.625690 5.894789 5.473197 3.592655 15 S 4.606079 2.570739 5.567994 4.278072 1.889375 16 O 6.009737 3.256181 6.970145 5.457167 2.761372 17 O 4.509001 3.198160 5.334272 4.408978 2.826812 18 H 4.539152 3.798167 5.985952 4.987240 2.728224 19 H 4.903626 1.746719 5.452154 3.547689 1.104020 11 12 13 14 15 11 C 0.000000 12 H 2.849107 0.000000 13 H 4.696374 2.486806 0.000000 14 H 1.094934 2.615943 4.823081 0.000000 15 S 1.889022 4.277589 5.567813 2.570400 0.000000 16 O 2.760825 5.456440 6.969866 3.255471 1.444720 17 O 2.826440 4.408313 5.334003 3.197714 1.448969 18 H 1.104041 3.547566 5.452079 1.746700 2.471364 19 H 2.728217 4.987171 5.985963 3.798184 2.471587 16 17 18 19 16 O 0.000000 17 O 2.455804 0.000000 18 H 2.895891 3.700937 0.000000 19 H 2.896350 3.701177 2.459124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888998 0.7347226 0.6773350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1660388309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000225 -0.000001 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692512697057E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000588115 -0.000605659 -0.003378765 2 6 -0.001178127 0.000803840 -0.002137174 3 6 -0.003530374 0.000468519 0.008943280 4 6 -0.003519525 -0.000485118 0.008935160 5 6 -0.001166953 -0.000805689 -0.002136864 6 6 0.000592685 0.000610403 -0.003375262 7 1 -0.001248483 -0.000758618 0.002619559 8 1 0.000013061 0.000037747 -0.000310910 9 1 0.000049437 0.000066534 -0.000277515 10 6 -0.011310540 -0.006136675 0.017938116 11 6 -0.011271003 0.006081566 0.017905761 12 1 0.000050725 -0.000066685 -0.000277525 13 1 0.000013563 -0.000036824 -0.000310341 14 1 -0.001244653 0.000753227 0.002616909 15 16 0.021074125 0.000031857 -0.030418896 16 8 0.007407614 0.000023042 -0.003805222 17 8 0.004556111 0.000021279 -0.014638701 18 1 0.000062833 -0.001375873 0.001052515 19 1 0.000061389 0.001373129 0.001055874 ------------------------------------------------------------------- Cartesian Forces: Max 0.030418896 RMS 0.007123860 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001981570 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 4.15309 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909516 0.698783 0.411599 2 6 0 1.822655 1.410772 -0.113290 3 6 0 0.714794 0.710916 -0.594399 4 6 0 0.714565 -0.710305 -0.594944 5 6 0 1.822137 -1.410937 -0.114337 6 6 0 2.909257 -0.699751 0.411084 7 1 0 -0.768825 2.306822 -0.465967 8 1 0 3.751442 1.241006 0.840467 9 1 0 1.822069 2.498749 -0.097021 10 6 0 -0.659130 1.262181 -0.778912 11 6 0 -0.659479 -1.261114 -0.779934 12 1 0 1.821128 -2.498926 -0.098872 13 1 0 3.750976 -1.242609 0.839554 14 1 0 -0.769376 -2.306036 -0.467938 15 16 0 -1.632897 0.000060 0.193076 16 8 0 -3.025030 0.000096 -0.192613 17 8 0 -1.374177 -0.000688 1.618310 18 1 0 -0.993544 -1.242767 -1.833126 19 1 0 -0.993230 1.244779 -1.832092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401322 0.000000 3 C 2.414329 1.395930 0.000000 4 C 2.795794 2.441069 1.421220 0.000000 5 C 2.431033 2.821710 2.441092 1.395917 0.000000 6 C 1.398534 2.431045 2.795826 2.414307 1.401315 7 H 4.109271 2.764608 2.182782 3.364540 4.545158 8 H 1.089391 2.158400 3.400157 3.884667 3.415651 9 H 2.163588 1.088098 2.160970 3.431110 3.909724 10 C 3.803941 2.573789 1.491846 2.410722 3.707277 11 C 4.242484 3.707341 2.410798 1.491848 2.573691 12 H 3.416213 3.909725 3.431123 2.160957 1.088099 13 H 2.158751 3.415665 3.884698 3.400136 2.158393 14 H 4.830815 4.545225 3.364632 2.182790 2.764448 15 S 4.601031 3.744972 2.576255 2.576077 3.744686 16 O 6.006003 5.049392 3.827921 3.827677 5.048977 17 O 4.505045 3.900050 3.125102 3.124883 3.899653 18 H 4.903293 4.234392 2.875715 2.175832 3.303116 19 H 4.534720 3.303186 2.175830 2.875665 4.234359 6 7 8 9 10 6 C 0.000000 7 H 4.830837 0.000000 8 H 2.158745 4.824474 0.000000 9 H 3.416218 2.624060 2.486621 0.000000 10 C 4.242482 1.096012 4.698509 2.854895 0.000000 11 C 3.803884 3.583392 5.323770 4.556426 2.523295 12 H 2.163588 5.471547 4.312257 4.997675 4.556321 13 H 1.089391 5.893339 2.483615 4.312263 5.323762 14 H 4.109158 4.612858 5.893321 5.471665 3.583438 15 S 4.600916 2.549923 5.563288 4.273686 1.867066 16 O 6.005831 3.238235 6.966182 5.454060 2.744830 17 O 4.504874 3.167848 5.330930 4.405171 2.802285 18 H 4.534667 3.810406 5.985993 4.994063 2.738240 19 H 4.903309 1.744875 5.445594 3.536780 1.105040 11 12 13 14 15 11 C 0.000000 12 H 2.854721 0.000000 13 H 4.698425 2.486622 0.000000 14 H 1.096030 2.623762 4.824313 0.000000 15 S 1.866776 4.273225 5.563115 2.549644 0.000000 16 O 2.744345 5.453361 6.965913 3.237595 1.444573 17 O 2.801971 4.404530 5.330668 3.167467 1.448526 18 H 1.105056 3.536658 5.445520 1.744859 2.461480 19 H 2.738234 4.993995 5.986007 3.810422 2.461667 16 17 18 19 16 O 0.000000 17 O 2.450461 0.000000 18 H 2.891872 3.687825 0.000000 19 H 2.892290 3.688032 2.487545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063149 0.7373883 0.6783947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5426583760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000206 -0.000001 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723042392480E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498848 -0.000407543 -0.003534117 2 6 -0.001065122 0.000768192 -0.001654200 3 6 -0.003536670 0.000417613 0.008528198 4 6 -0.003525626 -0.000434816 0.008519535 5 6 -0.001052860 -0.000770687 -0.001654421 6 6 0.000503844 0.000412945 -0.003530479 7 1 -0.000937883 -0.000536999 0.002396374 8 1 0.000054086 0.000020603 -0.000378670 9 1 0.000049767 0.000063797 -0.000284124 10 6 -0.008350396 -0.002993711 0.015057231 11 6 -0.008316473 0.002945473 0.015025627 12 1 0.000051224 -0.000063961 -0.000284179 13 1 0.000054650 -0.000019537 -0.000378008 14 1 -0.000934671 0.000532197 0.002393885 15 16 0.015486330 0.000026255 -0.024749749 16 8 0.006047538 0.000022886 -0.004760415 17 8 0.004923650 0.000019879 -0.012702472 18 1 0.000025685 -0.001394228 0.000993290 19 1 0.000024078 0.001391642 0.000996695 ------------------------------------------------------------------- Cartesian Forces: Max 0.024749749 RMS 0.005821413 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001354 at pt 33 Maximum DWI gradient std dev = 0.002353889 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24407 NET REACTION COORDINATE UP TO THIS POINT = 4.39716 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910030 0.698431 0.407872 2 6 0 1.821612 1.411536 -0.114753 3 6 0 0.711201 0.711305 -0.585832 4 6 0 0.710984 -0.710712 -0.586385 5 6 0 1.821106 -1.411704 -0.115800 6 6 0 2.909777 -0.699393 0.407361 7 1 0 -0.778432 2.301787 -0.437838 8 1 0 3.752390 1.241161 0.835357 9 1 0 1.822682 2.499515 -0.100498 10 6 0 -0.666388 1.260513 -0.764670 11 6 0 -0.666705 -1.259492 -0.765724 12 1 0 1.821760 -2.499695 -0.102350 13 1 0 3.751931 -1.242750 0.834453 14 1 0 -0.778947 -2.301057 -0.439838 15 16 0 -1.627906 0.000069 0.184504 16 8 0 -3.020894 0.000113 -0.196669 17 8 0 -1.370270 -0.000673 1.609247 18 1 0 -0.993387 -1.260046 -1.822178 19 1 0 -0.993093 1.262028 -1.821104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402252 0.000000 3 C 2.412978 1.394722 0.000000 4 C 2.794644 2.441284 1.422016 0.000000 5 C 2.431596 2.823240 2.441308 1.394709 0.000000 6 C 1.397824 2.431610 2.794680 2.412955 1.402244 7 H 4.109833 2.767157 2.184157 3.363863 4.544373 8 H 1.089435 2.158620 3.398434 3.883466 3.416467 9 H 2.164410 1.088073 2.160702 3.431838 3.911249 10 C 3.805464 2.575916 1.493775 2.411362 3.708019 11 C 4.243092 3.708082 2.411437 1.493770 2.575806 12 H 3.416529 3.911251 3.431853 2.160688 1.088074 13 H 2.158461 3.416484 3.883501 3.398412 2.158613 14 H 4.829503 4.544440 3.363953 2.184164 2.766989 15 S 4.596789 3.739113 2.563337 2.563179 3.738846 16 O 6.002415 5.044669 3.819133 3.818909 5.044278 17 O 4.500336 3.892893 3.107701 3.107503 3.892516 18 H 4.903613 4.239914 2.884510 2.175737 3.294860 19 H 4.529939 3.294928 2.175733 2.884460 4.239885 6 7 8 9 10 6 C 0.000000 7 H 4.829527 0.000000 8 H 2.158455 4.824345 0.000000 9 H 3.416535 2.630340 2.486575 0.000000 10 C 4.243094 1.097099 4.699581 2.858622 0.000000 11 C 3.805399 3.578086 5.324014 4.557379 2.520005 12 H 2.164411 5.470629 4.312845 4.999211 4.557270 13 H 1.089435 5.891236 2.483911 4.312852 5.324008 14 H 4.109716 4.602845 5.891218 5.470751 3.578123 15 S 4.596681 2.531171 5.559812 4.270248 1.847747 16 O 6.002252 3.222500 6.962949 5.451283 2.730372 17 O 4.500172 3.137221 5.327542 4.401035 2.778763 18 H 4.529886 3.827434 5.986729 5.002871 2.752901 19 H 4.903634 1.743732 5.438458 3.524265 1.105798 11 12 13 14 15 11 C 0.000000 12 H 2.858431 0.000000 13 H 4.699489 2.486579 0.000000 14 H 1.097114 2.630025 4.824178 0.000000 15 S 1.847521 4.269812 5.559647 2.530951 0.000000 16 O 2.729951 5.450618 6.962693 3.221932 1.444199 17 O 2.778510 4.400424 5.327289 3.136906 1.447850 18 H 1.105810 3.524144 5.438385 1.743718 2.453014 19 H 2.752893 5.002806 5.986748 3.827445 2.453160 16 17 18 19 16 O 0.000000 17 O 2.446609 0.000000 18 H 2.888090 3.674607 0.000000 19 H 2.888460 3.674777 2.522074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224970 0.7400701 0.6792614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8943920946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000160 -0.000001 0.000661 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748373680310E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495020 -0.000262025 -0.003620707 2 6 -0.000942765 0.000686762 -0.001175759 3 6 -0.003350699 0.000357507 0.007934859 4 6 -0.003340124 -0.000374864 0.007926249 5 6 -0.000929772 -0.000689785 -0.001176619 6 6 0.000500357 0.000268033 -0.003617108 7 1 -0.000630394 -0.000342647 0.002134674 8 1 0.000097519 0.000006162 -0.000442068 9 1 0.000047218 0.000056284 -0.000274681 10 6 -0.005699370 -0.000285978 0.012278444 11 6 -0.005672624 0.000246480 0.012250016 12 1 0.000048837 -0.000056458 -0.000274803 13 1 0.000098137 -0.000004965 -0.000441347 14 1 -0.000627897 0.000338551 0.002132415 15 16 0.010218172 0.000018924 -0.019329610 16 8 0.004586773 0.000022277 -0.005577632 17 8 0.005031070 0.000017952 -0.010538522 18 1 0.000036039 -0.001392773 0.000904485 19 1 0.000034504 0.001390564 0.000907713 ------------------------------------------------------------------- Cartesian Forces: Max 0.019329610 RMS 0.004643703 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000900 at pt 33 Maximum DWI gradient std dev = 0.002847240 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 4.64107 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910715 0.698156 0.403294 2 6 0 1.820519 1.412338 -0.115939 3 6 0 0.707186 0.711694 -0.576303 4 6 0 0.706981 -0.711123 -0.576867 5 6 0 1.820030 -1.412510 -0.116987 6 6 0 2.910468 -0.699110 0.402787 7 1 0 -0.785740 2.298447 -0.407791 8 1 0 3.754200 1.241168 0.828299 9 1 0 1.823369 2.500320 -0.104417 10 6 0 -0.672148 1.261432 -0.750718 11 6 0 -0.672437 -1.260455 -0.751804 12 1 0 1.822472 -2.500502 -0.106271 13 1 0 3.753750 -1.242739 0.827406 14 1 0 -0.786224 -2.297774 -0.409823 15 16 0 -1.624179 0.000076 0.176533 16 8 0 -3.017252 0.000134 -0.202254 17 8 0 -1.365595 -0.000657 1.600330 18 1 0 -0.992836 -1.280670 -1.810446 19 1 0 -0.992563 1.282625 -1.809327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402920 0.000000 3 C 2.411500 1.393682 0.000000 4 C 2.793425 2.441619 1.422816 0.000000 5 C 2.432118 2.824848 2.441646 1.393669 0.000000 6 C 1.397266 2.432135 2.793464 2.411478 1.402911 7 H 4.108840 2.768204 2.185180 3.363676 4.543766 8 H 1.089477 2.158705 3.396697 3.882200 3.417102 9 H 2.165152 1.088047 2.160492 3.432622 3.912851 10 C 3.806039 2.576646 1.495057 2.413129 3.709789 11 C 4.243747 3.709848 2.413199 1.495046 2.576529 12 H 3.416920 3.912852 3.432637 2.160477 1.088048 13 H 2.158160 3.417121 3.882237 3.396676 2.158698 14 H 4.827433 4.543832 3.363761 2.185184 2.768033 15 S 4.593909 3.734430 2.551162 2.551024 3.734184 16 O 5.999559 5.040416 3.810205 3.810004 5.040052 17 O 4.495338 3.885030 3.088948 3.088774 3.884677 18 H 4.904498 4.247188 2.895288 2.176115 3.285939 19 H 4.524695 3.286003 2.176110 2.895243 4.247169 6 7 8 9 10 6 C 0.000000 7 H 4.827457 0.000000 8 H 2.158153 4.822532 0.000000 9 H 3.416927 2.634433 2.486670 0.000000 10 C 4.243753 1.098136 4.699603 2.860097 0.000000 11 C 3.805969 3.577286 5.324468 4.559779 2.521888 12 H 2.165153 5.470247 4.313362 5.000822 4.559670 13 H 1.089476 5.888352 2.483908 4.313369 5.324465 14 H 4.108722 4.596222 5.888337 5.470370 3.577314 15 S 4.593809 2.515338 5.558064 4.267990 1.832260 16 O 5.999407 3.210005 6.960946 5.449047 2.718676 17 O 4.495183 3.107195 5.324516 4.396651 2.757021 18 H 4.524643 3.849729 5.988071 5.013724 2.772751 19 H 4.904526 1.743266 5.430520 3.509839 1.106241 11 12 13 14 15 11 C 0.000000 12 H 2.859895 0.000000 13 H 4.699505 2.486676 0.000000 14 H 1.098148 2.634111 4.822365 0.000000 15 S 1.832093 4.267584 5.557909 2.515173 0.000000 16 O 2.718317 5.448424 6.960704 3.209509 1.443652 17 O 2.756827 4.396077 5.324273 3.106949 1.447088 18 H 1.106249 3.509723 5.430449 1.743254 2.446833 19 H 2.772741 5.013668 5.988098 3.849733 2.446940 16 17 18 19 16 O 0.000000 17 O 2.444847 0.000000 18 H 2.885308 3.662072 0.000000 19 H 2.885625 3.662202 2.563296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368028 0.7426474 0.6798463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2025939722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 -0.000001 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769270462457E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590625 -0.000162662 -0.003631899 2 6 -0.000795053 0.000569905 -0.000730624 3 6 -0.002998988 0.000291949 0.007182636 4 6 -0.002989553 -0.000308840 0.007174851 5 6 -0.000781934 -0.000573227 -0.000732188 6 6 0.000596091 0.000169150 -0.003628618 7 1 -0.000362638 -0.000198318 0.001850738 8 1 0.000139905 -0.000004258 -0.000493696 9 1 0.000041877 0.000045140 -0.000245294 10 6 -0.003578189 0.001652731 0.009849102 11 6 -0.003559142 -0.001683026 0.009825695 12 1 0.000043613 -0.000045316 -0.000245504 13 1 0.000140561 0.000005546 -0.000492983 14 1 -0.000360882 0.000194940 0.001848772 15 16 0.005753390 0.000011277 -0.014611473 16 8 0.003181233 0.000021126 -0.006161557 17 8 0.004793532 0.000015562 -0.008370682 18 1 0.000073401 -0.001348901 0.000804928 19 1 0.000072149 0.001347220 0.000807797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014611473 RMS 0.003690574 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000438 at pt 33 Maximum DWI gradient std dev = 0.003455310 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 4.88489 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911754 0.697946 0.397837 2 6 0 1.819457 1.413111 -0.116736 3 6 0 0.702985 0.712058 -0.566090 4 6 0 0.702793 -0.711511 -0.566665 5 6 0 1.818988 -1.413289 -0.117788 6 6 0 2.911516 -0.698890 0.397335 7 1 0 -0.790352 2.296739 -0.376743 8 1 0 3.757116 1.241046 0.819077 9 1 0 1.824082 2.501088 -0.108407 10 6 0 -0.676326 1.264751 -0.737275 11 6 0 -0.676591 -1.263813 -0.738393 12 1 0 1.823217 -2.501274 -0.110266 13 1 0 3.756678 -1.242593 0.818196 14 1 0 -0.790811 -2.296120 -0.378808 15 16 0 -1.621929 0.000080 0.169373 16 8 0 -3.014360 0.000157 -0.209448 17 8 0 -1.360476 -0.000641 1.591969 18 1 0 -0.991493 -1.304141 -1.798238 19 1 0 -0.991239 1.306071 -1.797074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403339 0.000000 3 C 2.409983 1.392805 0.000000 4 C 2.792193 2.442007 1.423570 0.000000 5 C 2.432554 2.826400 2.442035 1.392793 0.000000 6 C 1.396835 2.432573 2.792234 2.409961 1.403330 7 H 4.106301 2.767581 2.185663 3.363796 4.543128 8 H 1.089513 2.158674 3.395031 3.880934 3.417536 9 H 2.165788 1.088019 2.160315 3.433378 3.914392 10 C 3.805794 2.576046 1.495751 2.415924 3.712445 11 C 4.244495 3.712498 2.415986 1.495737 2.575929 12 H 3.417322 3.914393 3.433395 2.160301 1.088020 13 H 2.157844 3.417556 3.880974 3.395012 2.158668 14 H 4.824583 4.543191 3.363873 2.185665 2.767413 15 S 4.592765 3.731173 2.540284 2.540167 3.730949 16 O 5.997877 5.036946 3.801664 3.801487 5.036614 17 O 4.490649 3.876899 3.069696 3.069547 3.876575 18 H 4.905755 4.255860 2.907662 2.176830 3.276375 19 H 4.518939 3.276432 2.176825 2.907626 4.255854 6 7 8 9 10 6 C 0.000000 7 H 4.824605 0.000000 8 H 2.157836 4.819122 0.000000 9 H 3.417330 2.636101 2.486876 0.000000 10 C 4.244506 1.099084 4.698745 2.859379 0.000000 11 C 3.805723 3.580679 5.325204 4.563412 2.528564 12 H 2.165790 5.470163 4.313770 5.002363 4.563310 13 H 1.089512 5.884746 2.483640 4.313777 5.325204 14 H 4.106187 4.592859 5.884736 5.470283 3.580699 15 S 4.592673 2.502879 5.558438 4.266989 1.820870 16 O 5.997738 3.201326 6.960644 5.447512 2.710018 17 O 4.490503 3.078769 5.322490 4.392190 2.737636 18 H 4.518888 3.876524 5.989792 5.026207 2.797173 19 H 4.905792 1.743306 5.421748 3.493665 1.106368 11 12 13 14 15 11 C 0.000000 12 H 2.859177 0.000000 13 H 4.698649 2.486884 0.000000 14 H 1.099093 2.635782 4.818963 0.000000 15 S 1.820750 4.266615 5.558293 2.502758 0.000000 16 O 2.709717 5.446939 6.960419 3.200897 1.443042 17 O 2.737497 4.391659 5.322259 3.078588 1.446422 18 H 1.106373 3.493561 5.421683 1.743295 2.443345 19 H 2.797162 5.026168 5.989829 3.876523 2.443419 16 17 18 19 16 O 0.000000 17 O 2.445492 0.000000 18 H 2.883997 3.650858 0.000000 19 H 2.884265 3.650951 2.610212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489090 0.7449637 0.6800773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4531426614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000016 -0.000001 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786676871228E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000775538 -0.000099377 -0.003575743 2 6 -0.000615385 0.000436000 -0.000350891 3 6 -0.002539195 0.000226583 0.006336331 4 6 -0.002531404 -0.000242378 0.006330009 5 6 -0.000602862 -0.000439314 -0.000353078 6 6 0.000780856 0.000106141 -0.003573110 7 1 -0.000166363 -0.000112976 0.001569571 8 1 0.000176545 -0.000010172 -0.000527032 9 1 0.000034580 0.000032727 -0.000197130 10 6 -0.002095455 0.002674980 0.007927890 11 6 -0.002083282 -0.002697272 0.007910148 12 1 0.000036341 -0.000032898 -0.000197433 13 1 0.000177209 0.000011491 -0.000526407 14 1 -0.000165267 0.000110225 0.001567945 15 16 0.002416840 0.000005028 -0.010877381 16 8 0.001997495 0.000019454 -0.006448499 17 8 0.004179390 0.000012904 -0.006438350 18 1 0.000112645 -0.001250650 0.000710368 19 1 0.000111776 0.001249505 0.000712791 ------------------------------------------------------------------- Cartesian Forces: Max 0.010877381 RMS 0.002986646 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000108 at pt 32 Maximum DWI gradient std dev = 0.004203874 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 5.12877 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913371 0.697784 0.391527 2 6 0 1.818546 1.413791 -0.117079 3 6 0 0.698879 0.712376 -0.555540 4 6 0 0.698699 -0.711856 -0.556125 5 6 0 1.818098 -1.413974 -0.118135 6 6 0 2.913141 -0.698716 0.391029 7 1 0 -0.792531 2.296178 -0.345651 8 1 0 3.761300 1.240844 0.807705 9 1 0 1.824766 2.501753 -0.111959 10 6 0 -0.679142 1.269748 -0.724354 11 6 0 -0.679390 -1.268845 -0.725499 12 1 0 1.823937 -2.501943 -0.113826 13 1 0 3.760876 -1.242363 0.806835 14 1 0 -0.792973 -2.295612 -0.347748 15 16 0 -1.621119 0.000082 0.163076 16 8 0 -3.012318 0.000182 -0.218140 17 8 0 -1.355479 -0.000625 1.584429 18 1 0 -0.989247 -1.329298 -1.785756 19 1 0 -0.989009 1.331211 -1.784547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.408552 1.392080 0.000000 4 C 2.791039 2.442375 1.424232 0.000000 5 C 2.432878 2.827765 2.442405 1.392070 0.000000 6 C 1.396499 2.432899 2.791081 2.408532 1.403553 7 H 4.102682 2.765606 2.185586 3.363976 4.542288 8 H 1.089542 2.158571 3.393544 3.879767 3.417787 9 H 2.166302 1.087992 2.160152 3.434035 3.915738 10 C 3.805060 2.574486 1.496029 2.419402 3.715653 11 C 4.245387 3.715697 2.419452 1.496013 2.574374 12 H 3.417674 3.915739 3.434052 2.160138 1.087993 13 H 2.157526 3.417809 3.879807 3.393526 2.158565 14 H 4.821196 4.542347 3.364044 2.185587 2.765448 15 S 4.593536 3.729391 2.531039 2.530941 3.729189 16 O 5.997676 5.034456 3.793947 3.793795 5.034159 17 O 4.487078 3.869127 3.050939 3.050815 3.868833 18 H 4.907142 4.265293 2.920896 2.177703 3.266392 19 H 4.512770 3.266441 2.177700 2.920874 4.265304 6 7 8 9 10 6 C 0.000000 7 H 4.821213 0.000000 8 H 2.157518 4.814700 0.000000 9 H 3.417683 2.635738 2.487135 0.000000 10 C 4.245401 1.099924 4.697400 2.856994 0.000000 11 C 3.804992 3.586987 5.326254 4.567783 2.538594 12 H 2.166304 5.470065 4.314052 5.003696 4.567691 13 H 1.089542 5.880732 2.483208 4.314060 5.326256 14 H 4.102579 4.591791 5.880731 5.470180 3.587002 15 S 4.593452 2.493475 5.561067 4.267098 1.812982 16 O 5.997550 3.196140 6.962291 5.446697 2.704027 17 O 4.486943 3.052446 5.322215 4.387891 2.720618 18 H 4.512722 3.905979 5.991608 5.039565 2.824496 19 H 4.907189 1.743613 5.412335 3.476355 1.106256 11 12 13 14 15 11 C 0.000000 12 H 2.856803 0.000000 13 H 4.697309 2.487145 0.000000 14 H 1.099930 2.635434 4.814554 0.000000 15 S 1.812897 4.266757 5.560932 2.493387 0.000000 16 O 2.703774 5.446179 6.962086 3.195772 1.442484 17 O 2.720523 4.387408 5.321997 3.052325 1.445963 18 H 1.106259 3.476270 5.412278 1.743603 2.442224 19 H 2.824489 5.039547 5.991657 3.905978 2.442274 16 17 18 19 16 O 0.000000 17 O 2.448340 0.000000 18 H 2.884050 3.641104 0.000000 19 H 2.884276 3.641166 2.660509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590952 0.7468864 0.6799262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6441747329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000114 -0.000001 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801388240047E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001013282 -0.000060996 -0.003473326 2 6 -0.000411041 0.000304880 -0.000056514 3 6 -0.002041796 0.000168902 0.005482846 4 6 -0.002035806 -0.000183156 0.005478274 5 6 -0.000399736 -0.000307912 -0.000059130 6 6 0.001018195 0.000067794 -0.003471603 7 1 -0.000048458 -0.000076143 0.001312089 8 1 0.000203962 -0.000012310 -0.000540310 9 1 0.000027201 0.000021528 -0.000137799 10 6 -0.001179490 0.002919863 0.006499421 11 6 -0.001172485 -0.002936263 0.006486860 12 1 0.000028884 -0.000021684 -0.000138179 13 1 0.000204607 0.000013589 -0.000539846 14 1 -0.000047867 0.000073889 0.001310826 15 16 0.000201935 0.000001133 -0.008102898 16 8 0.001125054 0.000017415 -0.006445810 17 8 0.003239566 0.000010221 -0.004861884 18 1 0.000137253 -0.001106038 0.000627506 19 1 0.000136742 0.001105287 0.000629475 ------------------------------------------------------------------- Cartesian Forces: Max 0.008102898 RMS 0.002476116 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005025543 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.37279 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915780 0.697655 0.384370 2 6 0 1.817915 1.414334 -0.116961 3 6 0 0.695093 0.712640 -0.544898 4 6 0 0.694925 -0.712148 -0.545490 5 6 0 1.817489 -1.414523 -0.118022 6 6 0 2.915561 -0.698573 0.383875 7 1 0 -0.792989 2.296125 -0.315136 8 1 0 3.766838 1.240621 0.794297 9 1 0 1.825402 2.502275 -0.114616 10 6 0 -0.680966 1.275550 -0.711793 11 6 0 -0.681204 -1.274677 -0.712959 12 1 0 1.824614 -2.502469 -0.116493 13 1 0 3.766429 -1.242109 0.793436 14 1 0 -0.793421 -2.295609 -0.317263 15 16 0 -1.621545 0.000082 0.157564 16 8 0 -3.011049 0.000207 -0.228140 17 8 0 -1.351291 -0.000611 1.577793 18 1 0 -0.986233 -1.354855 -1.773047 19 1 0 -0.986005 1.356755 -1.771797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403663 0.000000 3 C 2.407325 1.391486 0.000000 4 C 2.790051 2.442678 1.424789 0.000000 5 C 2.433092 2.828858 2.442707 1.391478 0.000000 6 C 1.396227 2.433113 2.790093 2.407307 1.403655 7 H 4.098705 2.762906 2.185087 3.364025 4.541185 8 H 1.089564 2.158441 3.392318 3.878787 3.417905 9 H 2.166695 1.087969 2.159985 3.434553 3.916808 10 C 3.804224 2.572449 1.496082 2.423154 3.719050 11 C 4.246471 3.719085 2.423194 1.496066 2.572348 12 H 3.417938 3.916809 3.434571 2.159973 1.087970 13 H 2.157225 3.417926 3.878825 3.392303 2.158437 14 H 4.817685 4.541242 3.364083 2.185088 2.762763 15 S 4.596234 3.728988 2.523490 2.523408 3.728808 16 O 5.999076 5.032992 3.787267 3.787137 5.032730 17 O 4.485502 3.862400 3.033519 3.033417 3.862138 18 H 4.908457 4.274843 2.934237 2.178591 3.256305 19 H 4.506373 3.256342 2.178590 2.934231 4.274872 6 7 8 9 10 6 C 0.000000 7 H 4.817694 0.000000 8 H 2.157218 4.810089 0.000000 9 H 3.417948 2.634137 2.487382 0.000000 10 C 4.246487 1.100664 4.696008 2.853657 0.000000 11 C 3.804163 3.594634 5.327628 4.572358 2.550227 12 H 2.166697 5.469718 4.314220 5.004745 4.572280 13 H 1.089564 5.876762 2.482730 4.314227 5.327630 14 H 4.098618 4.591735 5.876772 5.469826 3.594646 15 S 4.596157 2.486315 5.565881 4.268079 1.807563 16 O 5.998963 3.193525 6.965899 5.446512 2.699946 17 O 4.485378 3.028181 5.324450 4.384071 2.705573 18 H 4.506330 3.936052 5.993282 5.053033 2.852802 19 H 4.908513 1.744000 5.402577 3.458681 1.106007 11 12 13 14 15 11 C 0.000000 12 H 2.853483 0.000000 13 H 4.695926 2.487393 0.000000 14 H 1.100668 2.633858 4.809963 0.000000 15 S 1.807502 4.267772 5.565755 2.486252 0.000000 16 O 2.699734 5.446053 6.965715 3.193210 1.442044 17 O 2.705514 4.383637 5.324246 3.028114 1.445714 18 H 1.106009 3.458620 5.402531 1.743990 2.442690 19 H 2.852801 5.053040 5.993341 3.936054 2.442725 16 17 18 19 16 O 0.000000 17 O 2.452792 0.000000 18 H 2.884929 3.632543 0.000000 19 H 2.885118 3.632579 2.711610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680160 0.7483319 0.6793972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7829094546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000195 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813935297453E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001257253 -0.000038170 -0.003346992 2 6 -0.000197985 0.000190464 0.000149960 3 6 -0.001563123 0.000123849 0.004693464 4 6 -0.001558785 -0.000136335 0.004690498 5 6 -0.000188259 -0.000193055 0.000147160 6 6 0.001261612 0.000044759 -0.003346270 7 1 0.000008592 -0.000067913 0.001086513 8 1 0.000221266 -0.000012114 -0.000536948 9 1 0.000021965 0.000012783 -0.000078079 10 6 -0.000654750 0.002683352 0.005435753 11 6 -0.000651136 -0.002695838 0.005427366 12 1 0.000023486 -0.000012922 -0.000078501 13 1 0.000221873 0.000013304 -0.000536683 14 1 0.000008857 0.000066053 0.001085617 15 16 -0.001134158 -0.000000594 -0.006069524 16 8 0.000551927 0.000015208 -0.006219248 17 8 0.002081905 0.000007710 -0.003615679 18 1 0.000144852 -0.000936733 0.000555023 19 1 0.000144609 0.000936193 0.000556571 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219248 RMS 0.002090144 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005778491 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 5.61689 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919156 0.697546 0.376342 2 6 0 1.817686 1.414724 -0.116423 3 6 0 0.691786 0.712854 -0.534287 4 6 0 0.691626 -0.712391 -0.534885 5 6 0 1.817282 -1.414918 -0.117492 6 6 0 2.918946 -0.698448 0.375847 7 1 0 -0.792456 2.296067 -0.285603 8 1 0 3.773765 1.240423 0.778973 9 1 0 1.826036 2.502646 -0.116094 10 6 0 -0.682116 1.281439 -0.699434 11 6 0 -0.682347 -1.280594 -0.700617 12 1 0 1.825289 -2.502844 -0.117984 13 1 0 3.773373 -1.241878 0.778117 14 1 0 -0.792884 -2.295598 -0.287753 15 16 0 -1.622970 0.000082 0.152747 16 8 0 -3.010394 0.000233 -0.239249 17 8 0 -1.348640 -0.000599 1.572095 18 1 0 -0.982658 -1.379704 -1.760138 19 1 0 -0.982435 1.381591 -1.758853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403708 0.000000 3 C 2.406378 1.391000 0.000000 4 C 2.789291 2.442896 1.425246 0.000000 5 C 2.433208 2.829642 2.442924 1.390994 0.000000 6 C 1.395994 2.433228 2.789330 2.406363 1.403701 7 H 4.095058 2.760114 2.184349 3.363846 4.539868 8 H 1.089580 2.158323 3.391397 3.878051 3.417939 9 H 2.166978 1.087955 2.159806 3.434929 3.917574 10 C 3.803601 2.570346 1.496051 2.426850 3.722364 11 C 4.247788 3.722390 2.426880 1.496036 2.570258 12 H 3.418098 3.917576 3.434946 2.159797 1.087956 13 H 2.156960 3.417959 3.878087 3.391385 2.158320 14 H 4.814475 4.539925 3.363898 2.184351 2.759991 15 S 4.600799 3.729850 2.517569 2.517501 3.729690 16 O 6.002063 5.032518 3.781668 3.781559 5.032290 17 O 4.486793 3.857441 3.018145 3.018062 3.857209 18 H 4.909548 4.283988 2.947079 2.179398 3.246412 19 H 4.499931 3.246436 2.179400 2.947090 4.284034 6 7 8 9 10 6 C 0.000000 7 H 4.814472 0.000000 8 H 2.156953 4.806046 0.000000 9 H 3.418108 2.632092 2.487569 0.000000 10 C 4.247803 1.101318 4.694917 2.849993 0.000000 11 C 3.803549 3.602341 5.329320 4.576741 2.562033 12 H 2.166979 5.469025 4.314294 5.005491 4.576676 13 H 1.089579 5.873274 2.482301 4.314302 5.329321 14 H 4.094989 4.591665 5.873298 5.469128 3.602353 15 S 4.600730 2.480615 5.572733 4.269748 1.803690 16 O 6.001965 3.192530 6.971346 5.446861 2.697061 17 O 4.486680 3.005837 5.329935 4.381186 2.692159 18 H 4.499895 3.965062 5.994639 5.065993 2.880468 19 H 4.909610 1.744369 5.392766 3.441355 1.105707 11 12 13 14 15 11 C 0.000000 12 H 2.849842 0.000000 13 H 4.694848 2.487581 0.000000 14 H 1.101321 2.631844 4.805944 0.000000 15 S 1.803644 4.269476 5.572617 2.480570 0.000000 16 O 2.696884 5.446461 6.971181 3.192264 1.441738 17 O 2.692128 4.380802 5.329746 3.005814 1.445616 18 H 1.105709 3.441320 5.392732 1.744360 2.443959 19 H 2.880476 5.066024 5.994707 3.965070 2.443986 16 17 18 19 16 O 0.000000 17 O 2.458129 0.000000 18 H 2.886008 3.624865 0.000000 19 H 2.886168 3.624882 2.761295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762740 0.7492461 0.6785017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8773116192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000257 0.000000 0.000565 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824688549152E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001467997 -0.000024304 -0.003211960 2 6 0.000007270 0.000099558 0.000276794 3 6 -0.001136755 0.000091357 0.004008896 4 6 -0.001133745 -0.000102038 0.004007167 5 6 0.000015325 -0.000101676 0.000274009 6 6 0.001471758 0.000030476 -0.003212149 7 1 0.000029631 -0.000070267 0.000892778 8 1 0.000229391 -0.000011003 -0.000522685 9 1 0.000020405 0.000006475 -0.000027411 10 6 -0.000353230 0.002238560 0.004608490 11 6 -0.000351602 -0.002248483 0.004603256 12 1 0.000021716 -0.000006598 -0.000027837 13 1 0.000229944 0.000012080 -0.000522618 14 1 0.000029716 0.000068748 0.000892229 15 16 -0.001873709 -0.000000927 -0.004547373 16 8 0.000212763 0.000013019 -0.005854230 17 8 0.000831089 0.000005501 -0.002616192 18 1 0.000141056 -0.000765433 0.000488833 19 1 0.000140979 0.000764954 0.000490000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854230 RMS 0.001789780 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006351947 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 5.86097 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923584 0.697448 0.367436 2 6 0 1.817966 1.414962 -0.115548 3 6 0 0.689066 0.713026 -0.523775 4 6 0 0.688913 -0.712590 -0.524376 5 6 0 1.817583 -1.415162 -0.116624 6 6 0 2.923384 -0.698334 0.366939 7 1 0 -0.791447 2.295722 -0.257472 8 1 0 3.782043 1.240277 0.761884 9 1 0 1.826771 2.502876 -0.116341 10 6 0 -0.682776 1.286934 -0.687248 11 6 0 -0.683004 -1.286115 -0.688443 12 1 0 1.826065 -2.503078 -0.118245 13 1 0 3.781669 -1.241699 0.761027 14 1 0 -0.791873 -2.295297 -0.259638 15 16 0 -1.625185 0.000081 0.148592 16 8 0 -3.010175 0.000259 -0.251257 17 8 0 -1.348223 -0.000590 1.567420 18 1 0 -0.978687 -1.402943 -1.747154 19 1 0 -0.978466 1.404816 -1.745839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403741 0.000000 3 C 2.405736 1.390604 0.000000 4 C 2.788779 2.443026 1.425616 0.000000 5 C 2.433243 2.830124 2.443052 1.390598 0.000000 6 C 1.395782 2.433262 2.788814 2.405724 1.403735 7 H 4.092241 2.757701 2.183521 3.363427 4.538450 8 H 1.089589 2.158240 3.390784 3.877577 3.417929 9 H 2.167166 1.087950 2.159616 3.435176 3.918049 10 C 3.803377 2.568451 1.496009 2.430258 3.725416 11 C 4.249338 3.725437 2.430279 1.495997 2.568378 12 H 3.418158 3.918050 3.435192 2.159608 1.087951 13 H 2.156738 3.417947 3.877609 3.390775 2.158238 14 H 4.811899 4.538507 3.363474 2.183524 2.757599 15 S 4.607115 3.731883 2.513190 2.513133 3.731742 16 O 6.006525 5.032966 3.777127 3.777036 5.032771 17 O 4.491720 3.854986 3.005476 3.005409 3.854782 18 H 4.910280 4.292318 2.958949 2.180060 3.236959 19 H 4.493583 3.236971 2.180064 2.958975 4.292378 6 7 8 9 10 6 C 0.000000 7 H 4.811884 0.000000 8 H 2.156731 4.803109 0.000000 9 H 3.418167 2.630189 2.487675 0.000000 10 C 4.249351 1.101894 4.694333 2.846449 0.000000 11 C 3.803334 3.609301 5.331299 4.580690 2.573050 12 H 2.167168 5.468019 4.314300 5.005955 4.580638 13 H 1.089589 5.870611 2.481977 4.314307 5.331299 14 H 4.092191 4.591020 5.870648 5.468117 3.609312 15 S 4.607053 2.475879 5.581427 4.272022 1.800766 16 O 6.006440 3.192482 6.978418 5.447691 2.694886 17 O 4.491617 2.985511 5.339313 4.379838 2.680311 18 H 4.493554 3.991783 5.995534 5.077949 2.906269 19 H 4.910347 1.744685 5.383140 3.424960 1.105415 11 12 13 14 15 11 C 0.000000 12 H 2.846322 0.000000 13 H 4.694277 2.487686 0.000000 14 H 1.101896 2.629974 4.803031 0.000000 15 S 1.800731 4.271783 5.581322 2.475847 0.000000 16 O 2.694738 5.447348 6.978274 3.192258 1.441553 17 O 2.680300 4.379500 5.339139 2.985524 1.445608 18 H 1.105417 3.424949 5.383118 1.744677 2.445463 19 H 2.906286 5.078001 5.995607 3.991797 2.445485 16 17 18 19 16 O 0.000000 17 O 2.463670 0.000000 18 H 2.886802 3.617949 0.000000 19 H 2.886936 3.617951 2.807759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842003 0.7495913 0.6772547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9320937405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833975908089E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001621692 -0.000015130 -0.003075990 2 6 0.000192029 0.000033742 0.000336469 3 6 -0.000778086 0.000068247 0.003443667 4 6 -0.000776048 -0.000077207 0.003442758 5 6 0.000198539 -0.000035414 0.000333838 6 6 0.001624889 0.000020743 -0.003076883 7 1 0.000033958 -0.000071967 0.000729544 8 1 0.000230012 -0.000009908 -0.000502704 9 1 0.000022756 0.000002050 0.000008817 10 6 -0.000163789 0.001761472 0.003940253 11 6 -0.000163224 -0.001769617 0.003937328 12 1 0.000023843 -0.000002162 0.000008415 13 1 0.000230501 0.000010854 -0.000502798 14 1 0.000033962 0.000070759 0.000729296 15 16 -0.002238659 -0.000000641 -0.003376502 16 8 0.000037118 0.000010988 -0.005430383 17 8 -0.000393697 0.000003682 -0.001798716 18 1 0.000132097 -0.000608790 0.000426381 19 1 0.000132108 0.000608298 0.000427208 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430383 RMS 0.001560879 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006619365 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.10500 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.929023 0.697359 0.357729 2 6 0 1.818823 1.415070 -0.114454 3 6 0 0.687001 0.713158 -0.513432 4 6 0 0.686853 -0.712749 -0.514036 5 6 0 1.818459 -1.415274 -0.115538 6 6 0 2.928833 -0.698228 0.357228 7 1 0 -0.790245 2.295020 -0.231221 8 1 0 3.791513 1.240191 0.743293 9 1 0 1.827741 2.502987 -0.115541 10 6 0 -0.683023 1.291758 -0.675330 11 6 0 -0.683250 -1.290963 -0.676531 12 1 0 1.827073 -2.503194 -0.117459 13 1 0 3.791156 -1.241580 0.742430 14 1 0 -0.790672 -2.294636 -0.233395 15 16 0 -1.627996 0.000080 0.145111 16 8 0 -3.010218 0.000283 -0.263907 17 8 0 -1.350573 -0.000582 1.563885 18 1 0 -0.974434 -1.423880 -1.734331 19 1 0 -0.974213 1.425736 -1.732992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403784 0.000000 3 C 2.405377 1.390283 0.000000 4 C 2.788495 2.443079 1.425907 0.000000 5 C 2.433219 2.830344 2.443101 1.390278 0.000000 6 C 1.395587 2.433235 2.788525 2.405366 1.403779 7 H 4.090518 2.755936 2.182702 3.362808 4.537070 8 H 1.089594 2.158198 3.390445 3.877340 3.417898 9 H 2.167279 1.087955 2.159420 3.435314 3.918273 10 C 3.803603 2.566909 1.495979 2.433233 3.728109 11 C 4.251075 3.728125 2.433247 1.495968 2.566849 12 H 3.418133 3.918273 3.435328 2.159414 1.087955 13 H 2.156560 3.417914 3.877367 3.390438 2.158197 14 H 4.810155 4.537128 3.362850 2.182706 2.755854 15 S 4.614957 3.734987 2.510252 2.510204 3.734865 16 O 6.012231 5.034242 3.773576 3.773501 5.034077 17 O 4.500764 3.855640 2.996061 2.996004 3.855461 18 H 4.910534 4.299526 2.969493 2.180528 3.228129 19 H 4.487416 3.228131 2.180533 2.969531 4.299594 6 7 8 9 10 6 C 0.000000 7 H 4.810130 0.000000 8 H 2.156555 4.801547 0.000000 9 H 3.418141 2.628780 2.487700 0.000000 10 C 4.251084 1.102391 4.694318 2.843304 0.000000 11 C 3.803569 3.615111 5.333493 4.584086 2.582721 12 H 2.167280 5.466823 4.314260 5.006181 4.584044 13 H 1.089593 5.868967 2.481771 4.314266 5.333490 14 H 4.090486 4.589657 5.869015 5.466915 3.615123 15 S 4.614901 2.471882 5.591670 4.274880 1.798480 16 O 6.012158 3.192987 6.986799 5.448980 2.693142 17 O 4.500671 2.967518 5.352937 4.380641 2.670178 18 H 4.487392 4.015406 5.995844 5.088512 2.929350 19 H 4.910602 1.744940 5.373877 3.409922 1.105166 11 12 13 14 15 11 C 0.000000 12 H 2.843200 0.000000 13 H 4.694273 2.487710 0.000000 14 H 1.102392 2.628598 4.801491 0.000000 15 S 1.798453 4.274672 5.591576 2.471861 0.000000 16 O 2.693019 5.448690 6.986675 3.192799 1.441469 17 O 2.670181 4.380344 5.352779 2.967556 1.445643 18 H 1.105168 3.409933 5.373866 1.744934 2.446856 19 H 2.929373 5.088580 5.995918 4.015426 2.446876 16 17 18 19 16 O 0.000000 17 O 2.468855 0.000000 18 H 2.887006 3.611854 0.000000 19 H 2.887117 3.611846 2.849616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918580 0.7493592 0.6756868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9497323750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000346 0.000000 0.000474 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842123672454E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001711773 -0.000008321 -0.002942596 2 6 0.000348213 -0.000009161 0.000343484 3 6 -0.000490586 0.000051136 0.002994149 4 6 -0.000489202 -0.000058550 0.002993732 5 6 0.000353395 0.000007859 0.000341057 6 6 0.001714460 0.000013303 -0.002943930 7 1 0.000032434 -0.000068869 0.000596420 8 1 0.000225093 -0.000009163 -0.000480352 9 1 0.000028034 -0.000000999 0.000029838 10 6 -0.000030378 0.001338674 0.003399284 11 6 -0.000030315 -0.001345482 0.003398002 12 1 0.000028913 0.000000898 0.000029471 13 1 0.000225512 0.000009990 -0.000480557 14 1 0.000032416 0.000067938 0.000596405 15 16 -0.002379897 -0.000000227 -0.002465069 16 8 -0.000031336 0.000009203 -0.005010911 17 8 -0.001492240 0.000002293 -0.001135245 18 1 0.000121829 -0.000476263 0.000368140 19 1 0.000121882 0.000475742 0.000368677 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010911 RMS 0.001396772 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006467882 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.34899 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935299 0.697279 0.347399 2 6 0 1.820267 1.415079 -0.113289 3 6 0 0.685600 0.713255 -0.503347 4 6 0 0.685457 -0.712869 -0.503952 5 6 0 1.819919 -1.415288 -0.114381 6 6 0 2.935117 -0.698131 0.346893 7 1 0 -0.788977 2.294022 -0.207226 8 1 0 3.801877 1.240155 0.723619 9 1 0 1.829064 2.503009 -0.114044 10 6 0 -0.682891 1.295794 -0.663820 11 6 0 -0.683119 -1.295022 -0.665023 12 1 0 1.828430 -2.503219 -0.115977 13 1 0 3.801538 -1.241513 0.722747 14 1 0 -0.789405 -2.293672 -0.209399 15 16 0 -1.631214 0.000080 0.142316 16 8 0 -3.010364 0.000306 -0.276916 17 8 0 -1.355890 -0.000578 1.561548 18 1 0 -0.969993 -1.442118 -1.721928 19 1 0 -0.969769 1.443954 -1.720573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403840 0.000000 3 C 2.405238 1.390026 0.000000 4 C 2.788388 2.443067 1.426124 0.000000 5 C 2.433156 2.830367 2.443086 1.390023 0.000000 6 C 1.395409 2.433169 2.788413 2.405229 1.403836 7 H 4.089918 2.754908 2.181946 3.362052 4.535850 8 H 1.089594 2.158192 3.390318 3.877282 3.417862 9 H 2.167336 1.087965 2.159232 3.435366 3.918307 10 C 3.804220 2.565758 1.495952 2.435706 3.730404 11 C 4.252906 3.730416 2.435715 1.495943 2.565711 12 H 3.418050 3.918308 3.435378 2.159228 1.087966 13 H 2.156425 3.417875 3.877304 3.390312 2.158192 14 H 4.809286 4.535908 3.362091 2.181952 2.754843 15 S 4.623979 3.739021 2.508611 2.508570 3.738914 16 O 6.018841 5.036204 3.770904 3.770843 5.036066 17 O 4.513919 3.859680 2.990156 2.990108 3.859522 18 H 4.910238 4.305444 2.978516 2.180776 3.220021 19 H 4.481472 3.220015 2.180781 2.978561 4.305517 6 7 8 9 10 6 C 0.000000 7 H 4.809252 0.000000 8 H 2.156420 4.801359 0.000000 9 H 3.418057 2.628021 2.487664 0.000000 10 C 4.252913 1.102810 4.694809 2.840693 0.000000 11 C 3.804194 3.619671 5.335789 4.586903 2.590817 12 H 2.167338 5.465589 4.314194 5.006228 4.586869 13 H 1.089594 5.868362 2.481668 4.314199 5.335785 14 H 4.089900 4.587694 5.868418 5.465676 3.619684 15 S 4.623930 2.468544 5.603051 4.278305 1.796676 16 O 6.018779 3.193830 6.996065 5.450698 2.691675 17 O 4.513835 2.952141 5.370671 4.384003 2.661911 18 H 4.481453 4.035571 5.995501 5.097454 2.949268 19 H 4.910304 1.745142 5.365093 3.396468 1.104978 11 12 13 14 15 11 C 0.000000 12 H 2.840611 0.000000 13 H 4.694775 2.487673 0.000000 14 H 1.102811 2.627869 4.801322 0.000000 15 S 1.796655 4.278125 5.602967 2.468531 0.000000 16 O 2.691574 5.450455 6.995959 3.193673 1.441461 17 O 2.661922 4.383742 5.370527 2.952192 1.445691 18 H 1.104980 3.396496 5.365089 1.745136 2.447970 19 H 2.949296 5.097531 5.995574 4.035595 2.447986 16 17 18 19 16 O 0.000000 17 O 2.473304 0.000000 18 H 2.886479 3.606684 0.000000 19 H 2.886571 3.606671 2.886073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991602 0.7485900 0.6738541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9332385267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849440187627E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001745458 -0.000002965 -0.002813893 2 6 0.000472012 -0.000033914 0.000313825 3 6 -0.000270143 0.000037826 0.002645282 4 6 -0.000269179 -0.000043922 0.002645127 5 6 0.000476120 0.000032905 0.000311611 6 6 0.001747701 0.000007322 -0.002815442 7 1 0.000029832 -0.000061849 0.000492486 8 1 0.000216729 -0.000008686 -0.000457369 9 1 0.000034646 -0.000002973 0.000038335 10 6 0.000069041 0.000999763 0.002973795 11 6 0.000068902 -0.001005526 0.002973629 12 1 0.000035349 0.000002885 0.000038003 13 1 0.000217080 0.000009407 -0.000457632 14 1 0.000029819 0.000061144 0.000492628 15 16 -0.002395320 0.000000094 -0.001760641 16 8 -0.000033743 0.000007701 -0.004637087 17 8 -0.002398316 0.000001325 -0.000616428 18 1 0.000111972 -0.000371165 0.000316729 19 1 0.000112039 0.000370627 0.000317040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637087 RMS 0.001287110 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005927188 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 6.59301 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942156 0.697208 0.336679 2 6 0 1.822243 1.415024 -0.112189 3 6 0 0.684812 0.713318 -0.493598 4 6 0 0.684672 -0.712954 -0.494203 5 6 0 1.821910 -1.415236 -0.113289 6 6 0 2.941982 -0.698044 0.336168 7 1 0 -0.787683 2.292827 -0.185573 8 1 0 3.812768 1.240157 0.703351 9 1 0 1.830793 2.502970 -0.112246 10 6 0 -0.682423 1.299061 -0.652805 11 6 0 -0.682651 -1.298310 -0.654007 12 1 0 1.830188 -2.503184 -0.114193 13 1 0 3.812445 -1.241485 0.702466 14 1 0 -0.788112 -2.292507 -0.187739 15 16 0 -1.634670 0.000080 0.140177 16 8 0 -3.010482 0.000326 -0.290039 17 8 0 -1.363986 -0.000575 1.560343 18 1 0 -0.965457 -1.457644 -1.710109 19 1 0 -0.965230 1.459457 -1.708744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403904 0.000000 3 C 2.405249 1.389825 0.000000 4 C 2.788397 2.443009 1.426271 0.000000 5 C 2.433073 2.830260 2.443024 1.389822 0.000000 6 C 1.395252 2.433084 2.788417 2.405242 1.403901 7 H 4.090287 2.754567 2.181278 3.361220 4.534858 8 H 1.089591 2.158211 3.390333 3.877340 3.417826 9 H 2.167357 1.087980 2.159064 3.435353 3.918216 10 C 3.805112 2.564969 1.495919 2.437684 3.732314 11 C 4.254736 3.732324 2.437690 1.495911 2.564932 12 H 3.417934 3.918217 3.435363 2.159060 1.087980 13 H 2.156324 3.417836 3.877358 3.390328 2.158211 14 H 4.809190 4.534914 3.361256 2.181284 2.754517 15 S 4.633782 3.743795 2.508062 2.508027 3.743703 16 O 6.025970 5.038674 3.768951 3.768901 5.038558 17 O 4.530685 3.866954 2.987623 2.987581 3.866813 18 H 4.909396 4.310086 2.986028 2.180807 3.212639 19 H 4.475762 3.212627 2.180813 2.986077 4.310161 6 7 8 9 10 6 C 0.000000 7 H 4.809151 0.000000 8 H 2.156320 4.802338 0.000000 9 H 3.417939 2.627918 2.487594 0.000000 10 C 4.254739 1.103158 4.695676 2.838636 0.000000 11 C 3.805093 3.623083 5.338074 4.589187 2.597371 12 H 2.167358 5.464437 4.314117 5.006155 4.589159 13 H 1.089590 5.868658 2.481642 4.314121 5.338068 14 H 4.090280 4.585335 5.868718 5.464518 3.623095 15 S 4.633739 2.465804 5.615117 4.282243 1.795256 16 O 6.025918 3.194888 7.005765 5.452777 2.690384 17 O 4.530610 2.939395 5.391904 4.389977 2.655485 18 H 4.475749 4.052388 5.994528 5.104767 2.966045 19 H 4.909459 1.745301 5.356824 3.384593 1.104859 11 12 13 14 15 11 C 0.000000 12 H 2.838570 0.000000 13 H 4.695651 2.487601 0.000000 14 H 1.103158 2.627791 4.802315 0.000000 15 S 1.795239 4.282088 5.615043 2.465796 0.000000 16 O 2.690302 5.452575 7.005675 3.194758 1.441508 17 O 2.655499 4.389746 5.391776 2.939451 1.445732 18 H 1.104862 3.384632 5.356827 1.745297 2.448748 19 H 2.966074 5.104849 5.994597 4.052414 2.448762 16 17 18 19 16 O 0.000000 17 O 2.476865 0.000000 18 H 2.885204 3.602462 0.000000 19 H 2.885280 3.602447 2.917101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060035 0.7473718 0.6718306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8876421629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000400 0.000000 0.000341 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856180777622E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001736894 0.000001002 -0.002691651 2 6 0.000563540 -0.000046310 0.000263036 3 6 -0.000107679 0.000027346 0.002376859 4 6 -0.000106988 -0.000032369 0.002376827 5 6 0.000566812 0.000045539 0.000261019 6 6 0.001738761 0.000002786 -0.002693244 7 1 0.000027808 -0.000053725 0.000414756 8 1 0.000206732 -0.000008273 -0.000434703 9 1 0.000041117 -0.000004083 0.000038417 10 6 0.000142448 0.000744950 0.002651644 11 6 0.000142258 -0.000749886 0.002652173 12 1 0.000041673 0.000004005 0.000038118 13 1 0.000207019 0.000008904 -0.000434988 14 1 0.000027812 0.000053190 0.000414996 15 16 -0.002345834 0.000000274 -0.001225051 16 8 0.000000942 0.000006468 -0.004326615 17 8 -0.003089636 0.000000718 -0.000231234 18 1 0.000103126 -0.000292175 0.000274744 19 1 0.000103192 0.000291639 0.000274897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326615 RMS 0.001216501 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005216553 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 6.83711 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949343 0.697148 0.325782 2 6 0 1.824656 1.414932 -0.111252 3 6 0 0.684540 0.713351 -0.484221 4 6 0 0.684402 -0.713006 -0.484826 5 6 0 1.824336 -1.415147 -0.112360 6 6 0 2.949176 -0.697970 0.325264 7 1 0 -0.786364 2.291523 -0.166029 8 1 0 3.823853 1.240183 0.682911 9 1 0 1.832918 2.502895 -0.110462 10 6 0 -0.681674 1.301664 -0.642274 11 6 0 -0.681903 -1.300932 -0.643473 12 1 0 1.832338 -2.503112 -0.112424 13 1 0 3.823544 -1.241483 0.682012 14 1 0 -0.786793 -2.291228 -0.168182 15 16 0 -1.638233 0.000081 0.138618 16 8 0 -3.010478 0.000345 -0.303118 17 8 0 -1.374408 -0.000573 1.560096 18 1 0 -0.960915 -1.470779 -1.698889 19 1 0 -0.960685 1.472567 -1.697518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403970 0.000000 3 C 2.405349 1.389672 0.000000 4 C 2.788473 2.442920 1.426357 0.000000 5 C 2.432982 2.830078 2.442932 1.389670 0.000000 6 C 1.395118 2.432991 2.788489 2.405343 1.403968 7 H 4.091383 2.754785 2.180695 3.360353 4.534097 8 H 1.089585 2.158245 3.390434 3.877462 3.417792 9 H 2.167357 1.087995 2.158920 3.435295 3.918051 10 C 3.806160 2.564470 1.495872 2.439230 3.733892 11 C 4.256492 3.733900 2.439234 1.495865 2.564441 12 H 3.417805 3.918052 3.435303 2.158917 1.087995 13 H 2.156251 3.417800 3.877476 3.390430 2.158245 14 H 4.809689 4.534151 3.360386 2.180702 2.754746 15 S 4.644006 3.749112 2.508377 2.508347 3.749032 16 O 6.033284 5.041467 3.767536 3.767495 5.041371 17 O 4.550294 3.876993 2.988007 2.987970 3.876866 18 H 4.908087 4.313621 2.992217 2.180650 3.205899 19 H 4.470273 3.205883 2.180656 2.992267 4.313694 6 7 8 9 10 6 C 0.000000 7 H 4.809646 0.000000 8 H 2.156248 4.804178 0.000000 9 H 3.417810 2.628385 2.487510 0.000000 10 C 4.256494 1.103445 4.696773 2.837068 0.000000 11 C 3.806147 3.625548 5.340262 4.591026 2.602596 12 H 2.167357 5.463424 4.314041 5.006007 4.591004 13 H 1.089585 5.869630 2.481666 4.314044 5.340255 14 H 4.091384 4.582751 5.869691 5.463499 3.625559 15 S 4.643968 2.463574 5.627477 4.286608 1.794134 16 O 6.033240 3.196087 7.015521 5.455122 2.689198 17 O 4.550226 2.928994 5.415797 4.398302 2.650686 18 H 4.470262 4.066330 5.993020 5.110644 2.980075 19 H 4.908146 1.745432 5.349042 3.374098 1.104805 11 12 13 14 15 11 C 0.000000 12 H 2.837016 0.000000 13 H 4.696754 2.487516 0.000000 14 H 1.103445 2.628279 4.804165 0.000000 15 S 1.794120 4.286474 5.627412 2.463569 0.000000 16 O 2.689131 5.454955 7.015445 3.195980 1.441592 17 O 2.650701 4.398096 5.415681 2.929050 1.445754 18 H 1.104807 3.374144 5.349048 1.745428 2.449208 19 H 2.980105 5.110727 5.993086 4.066357 2.449220 16 17 18 19 16 O 0.000000 17 O 2.479575 0.000000 18 H 2.883243 3.599093 0.000000 19 H 2.883303 3.599077 2.943346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123426 0.7458149 0.6696891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8193355815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862527012591E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001700293 0.000003892 -0.002577296 2 6 0.000626400 -0.000051508 0.000203963 3 6 0.000008168 0.000019083 0.002168629 4 6 0.000008691 -0.000023264 0.002168655 5 6 0.000629021 0.000050908 0.000202123 6 6 0.001701841 -0.000000579 -0.002578837 7 1 0.000026695 -0.000046696 0.000358522 8 1 0.000196256 -0.000007812 -0.000413009 9 1 0.000046539 -0.000004578 0.000033867 10 6 0.000194585 0.000561667 0.002415081 11 6 0.000194413 -0.000565956 0.002416004 12 1 0.000046984 0.000004514 0.000033593 13 1 0.000196489 0.000008364 -0.000413288 14 1 0.000026712 0.000046279 0.000358809 15 16 -0.002266906 0.000000358 -0.000825172 16 8 0.000054273 0.000005468 -0.004078251 17 8 -0.003581330 0.000000376 0.000040672 18 1 0.000095406 -0.000235176 0.000242941 19 1 0.000095469 0.000234659 0.000242993 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078251 RMS 0.001169507 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004577324 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 7.08129 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956666 0.697099 0.314853 2 6 0 1.827402 1.414819 -0.110527 3 6 0 0.684671 0.713359 -0.475208 4 6 0 0.684535 -0.713030 -0.475812 5 6 0 1.827092 -1.415037 -0.111644 6 6 0 2.956506 -0.697907 0.314329 7 1 0 -0.785007 2.290157 -0.148168 8 1 0 3.834895 1.240222 0.662578 9 1 0 1.835386 2.502798 -0.108890 10 6 0 -0.680707 1.303745 -0.632146 11 6 0 -0.680936 -1.303031 -0.633340 12 1 0 1.834828 -2.503019 -0.110865 13 1 0 3.834598 -1.241497 0.661665 14 1 0 -0.785435 -2.289883 -0.150306 15 16 0 -1.641820 0.000082 0.137536 16 8 0 -3.010294 0.000361 -0.316092 17 8 0 -1.386632 -0.000572 1.560593 18 1 0 -0.956432 -1.482015 -1.688168 19 1 0 -0.956199 1.483779 -1.686794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404033 0.000000 3 C 2.405498 1.389558 0.000000 4 C 2.788583 2.442810 1.426389 0.000000 5 C 2.432890 2.829856 2.442820 1.389557 0.000000 6 C 1.395006 2.432897 2.788596 2.405494 1.404031 7 H 4.092962 2.755415 2.180184 3.359470 4.533525 8 H 1.089578 2.158287 3.390583 3.877615 3.417761 9 H 2.167344 1.088010 2.158802 3.435207 3.917845 10 C 3.807271 2.564183 1.495808 2.440432 3.735204 11 C 4.258139 3.735212 2.440434 1.495803 2.564160 12 H 3.417676 3.917845 3.435213 2.158800 1.088010 13 H 2.156200 3.417768 3.877626 3.390580 2.158287 14 H 4.810588 4.533577 3.359499 2.180190 2.755385 15 S 4.654391 3.754800 2.509339 2.509313 3.754730 16 O 6.040543 5.044428 3.766491 3.766457 5.044349 17 O 4.571964 3.889215 2.990732 2.990698 3.889101 18 H 4.906421 4.316287 2.997359 2.180348 3.199675 19 H 4.464971 3.199657 2.180354 2.997408 4.316357 6 7 8 9 10 6 C 0.000000 7 H 4.810545 0.000000 8 H 2.156197 4.806575 0.000000 9 H 3.417680 2.629300 2.487428 0.000000 10 C 4.258138 1.103685 4.697979 2.835886 0.000000 11 C 3.807261 3.627288 5.342310 4.592523 2.606776 12 H 2.167344 5.462550 4.313970 5.005817 4.592505 13 H 1.089578 5.871044 2.481719 4.313972 5.342302 14 H 4.092968 4.580041 5.871104 5.462620 3.627300 15 S 4.654358 2.461748 5.639861 4.291303 1.793234 16 O 6.040506 3.197384 7.025074 5.457632 2.688062 17 O 4.571903 2.920489 5.441539 4.408565 2.647202 18 H 4.464964 4.078023 5.991110 5.115379 2.991934 19 H 4.906475 1.745543 5.341671 3.364688 1.104803 11 12 13 14 15 11 C 0.000000 12 H 2.835845 0.000000 13 H 4.697965 2.487433 0.000000 14 H 1.103684 2.629212 4.806570 0.000000 15 S 1.793223 4.291188 5.639804 2.461745 0.000000 16 O 2.688008 5.457494 7.025011 3.197297 1.441700 17 O 2.647215 4.408380 5.441435 2.920541 1.445757 18 H 1.104805 3.364738 5.341679 1.745540 2.449400 19 H 2.991963 5.115460 5.991171 4.078048 2.449411 16 17 18 19 16 O 0.000000 17 O 2.481578 0.000000 18 H 2.880691 3.596414 0.000000 19 H 2.880739 3.596400 2.965794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181948 0.7440234 0.6674875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7345890887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868591902563E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646714 0.000005952 -0.002471454 2 6 0.000665733 -0.000053065 0.000145125 3 6 0.000088757 0.000012688 0.002003885 4 6 0.000089167 -0.000016221 0.002003922 5 6 0.000667852 0.000052601 0.000143442 6 6 0.001647998 -0.000003030 -0.002472889 7 1 0.000026350 -0.000041549 0.000318708 8 1 0.000185831 -0.000007308 -0.000392733 9 1 0.000050579 -0.000004714 0.000027362 10 6 0.000229976 0.000433755 0.002244061 11 6 0.000229839 -0.000437533 0.002245164 12 1 0.000050935 0.000004661 0.000027112 13 1 0.000186022 0.000007796 -0.000392995 14 1 0.000026378 0.000041211 0.000319013 15 16 -0.002176828 0.000000370 -0.000530770 16 8 0.000115550 0.000004659 -0.003880956 17 8 -0.003908275 0.000000215 0.000223688 18 1 0.000088681 -0.000195199 0.000220160 19 1 0.000088740 0.000194710 0.000220156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003908275 RMS 0.001134764 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004112518 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.32555 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963997 0.697059 0.303971 2 6 0 1.830388 1.414697 -0.110028 3 6 0 0.685107 0.713346 -0.466524 4 6 0 0.684972 -0.713032 -0.467128 5 6 0 1.830086 -1.414916 -0.111152 6 6 0 2.963842 -0.697854 0.303440 7 1 0 -0.783594 2.288750 -0.131531 8 1 0 3.845752 1.240269 0.642494 9 1 0 1.838129 2.502690 -0.107622 10 6 0 -0.679578 1.305443 -0.622307 11 6 0 -0.679808 -1.304744 -0.623497 12 1 0 1.837588 -2.502912 -0.109610 13 1 0 3.845466 -1.241522 0.641568 14 1 0 -0.784021 -2.288495 -0.133653 15 16 0 -1.645384 0.000082 0.136831 16 8 0 -3.009900 0.000376 -0.328957 17 8 0 -1.400189 -0.000572 1.561628 18 1 0 -0.952049 -1.491857 -1.677799 19 1 0 -0.951813 1.493596 -1.676425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405675 1.389478 0.000000 4 C 2.788711 2.442689 1.426379 0.000000 5 C 2.432800 2.829612 2.442696 1.389477 0.000000 6 C 1.394913 2.432806 2.788721 2.405671 1.404089 7 H 4.094824 2.756326 2.179725 3.358573 4.533087 8 H 1.089571 2.158334 3.390759 3.877780 3.417732 9 H 2.167323 1.088023 2.158708 3.435096 3.917615 10 C 3.808380 2.564038 1.495731 2.441376 3.736314 11 C 4.259663 3.736321 2.441377 1.495727 2.564021 12 H 3.417552 3.917615 3.435101 2.158706 1.088024 13 H 2.156166 3.417737 3.877789 3.390756 2.158334 14 H 4.811724 4.533135 3.358599 2.179731 2.756303 15 S 4.664773 3.760726 2.510770 2.510748 3.760666 16 O 6.047595 5.047437 3.765677 3.765650 5.047371 17 O 4.595053 3.903082 2.995253 2.995221 3.902979 18 H 4.904507 4.318323 3.001731 2.179938 3.193835 19 H 4.459821 3.193817 2.179944 3.001778 4.318389 6 7 8 9 10 6 C 0.000000 7 H 4.811682 0.000000 8 H 2.156164 4.809290 0.000000 9 H 3.417555 2.630547 2.487354 0.000000 10 C 4.259661 1.103890 4.699210 2.834986 0.000000 11 C 3.808374 3.628499 5.344204 4.593766 2.610188 12 H 2.167324 5.461786 4.313906 5.005602 4.593751 13 H 1.089571 5.872708 2.481791 4.313908 5.344195 14 H 4.094834 4.577245 5.872765 5.461849 3.628509 15 S 4.664744 2.460223 5.652108 4.296239 1.792495 16 O 6.047565 3.198760 7.034274 5.460215 2.686942 17 O 4.594998 2.913412 5.468491 4.420342 2.644717 18 H 4.459816 4.088069 5.988920 5.119273 3.002198 19 H 4.904556 1.745641 5.334621 3.356067 1.104843 11 12 13 14 15 11 C 0.000000 12 H 2.834954 0.000000 13 H 4.699200 2.487358 0.000000 14 H 1.103889 2.630473 4.809290 0.000000 15 S 1.792486 4.296138 5.652059 2.460222 0.000000 16 O 2.686898 5.460101 7.034221 3.198689 1.441826 17 O 2.644728 4.420175 5.468397 2.913457 1.445742 18 H 1.104844 3.356118 5.334631 1.745639 2.449383 19 H 3.002225 5.119350 5.988976 4.088093 2.449392 16 17 18 19 16 O 0.000000 17 O 2.483039 0.000000 18 H 2.877652 3.594253 0.000000 19 H 2.877689 3.594241 2.985453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236116 0.7420810 0.6652654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6386109507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874439475510E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001583649 0.000007456 -0.002373990 2 6 0.000686842 -0.000053013 0.000091167 3 6 0.000143703 0.000007815 0.001870221 4 6 0.000144033 -0.000010848 0.001870253 5 6 0.000688570 0.000052648 0.000089630 6 6 0.001584720 -0.000004847 -0.002375299 7 1 0.000026516 -0.000038160 0.000290843 8 1 0.000175661 -0.000006812 -0.000374083 9 1 0.000053256 -0.000004677 0.000020486 10 6 0.000252812 0.000346210 0.002120372 11 6 0.000252709 -0.000349583 0.002121519 12 1 0.000053544 0.000004635 0.000020258 13 1 0.000175817 0.000007247 -0.000374321 14 1 0.000026550 0.000037874 0.000291142 15 16 -0.002084067 0.000000350 -0.000316057 16 8 0.000179093 0.000003999 -0.003721452 17 8 -0.004108980 0.000000163 0.000340599 18 1 0.000082758 -0.000167683 0.000204372 19 1 0.000082812 0.000167228 0.000204340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004108980 RMS 0.001105557 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003811837 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.56985 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971259 0.697027 0.293170 2 6 0 1.833540 1.414568 -0.109745 3 6 0 0.685766 0.713317 -0.458123 4 6 0 0.685632 -0.713016 -0.458727 5 6 0 1.833246 -1.414788 -0.110875 6 6 0 2.971108 -0.697811 0.292633 7 1 0 -0.782115 2.287305 -0.115714 8 1 0 3.856351 1.240320 0.622708 9 1 0 1.841080 2.502574 -0.106683 10 6 0 -0.678330 1.306871 -0.612652 11 6 0 -0.678561 -1.306187 -0.613836 12 1 0 1.840554 -2.502798 -0.108682 13 1 0 3.856074 -1.241552 0.621770 14 1 0 -0.782540 -2.287067 -0.117820 15 16 0 -1.648899 0.000083 0.136415 16 8 0 -3.009277 0.000389 -0.341735 17 8 0 -1.414712 -0.000571 1.563034 18 1 0 -0.947788 -1.500734 -1.667639 19 1 0 -0.947548 1.502449 -1.666265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404140 0.000000 3 C 2.405864 1.389426 0.000000 4 C 2.788846 2.442559 1.426334 0.000000 5 C 2.432713 2.829356 2.442565 1.389425 0.000000 6 C 1.394839 2.432717 2.788854 2.405862 1.404138 7 H 4.096826 2.757418 2.179302 3.357658 4.532729 8 H 1.089564 2.158382 3.390949 3.877948 3.417704 9 H 2.167298 1.088036 2.158634 3.434969 3.917372 10 C 3.809451 2.563982 1.495641 2.442136 3.737274 11 C 4.261069 3.737280 2.442136 1.495638 2.563968 12 H 3.417435 3.917372 3.434973 2.158632 1.088037 13 H 2.156146 3.417708 3.877955 3.390947 2.158382 14 H 4.812975 4.532773 3.357682 2.179308 2.757399 15 S 4.675058 3.766795 2.512537 2.512517 3.766742 16 O 6.054356 5.050406 3.764991 3.764969 5.050352 17 O 4.619084 3.918156 3.001120 3.001091 3.918062 18 H 4.902433 4.319930 3.005570 2.179456 3.188267 19 H 4.454788 3.188248 2.179461 3.005613 4.319991 6 7 8 9 10 6 C 0.000000 7 H 4.812936 0.000000 8 H 2.156144 4.812152 0.000000 9 H 3.417437 2.632029 2.487289 0.000000 10 C 4.261066 1.104070 4.700412 2.834279 0.000000 11 C 3.809447 3.629330 5.345948 4.594829 2.613058 12 H 2.167299 5.461092 4.313850 5.005372 4.594816 13 H 1.089564 5.874480 2.481873 4.313852 5.345940 14 H 4.096837 4.574372 5.874533 5.461150 3.629339 15 S 4.675032 2.458917 5.664137 4.301339 1.791871 16 O 6.054330 3.200207 7.043041 5.462797 2.685816 17 O 4.619034 2.907362 5.496192 4.433269 2.642967 18 H 4.454783 4.096969 5.986553 5.122581 3.011353 19 H 4.902478 1.745730 5.327809 3.347984 1.104912 11 12 13 14 15 11 C 0.000000 12 H 2.834254 0.000000 13 H 4.700405 2.487292 0.000000 14 H 1.104069 2.631966 4.812154 0.000000 15 S 1.791863 4.301252 5.664093 2.458916 0.000000 16 O 2.685781 5.462703 7.042997 3.200149 1.441963 17 O 2.642975 4.433118 5.496107 2.907400 1.445713 18 H 1.104913 3.348033 5.327819 1.745728 2.449208 19 H 3.011378 5.122653 5.986604 4.096991 2.449215 16 17 18 19 16 O 0.000000 17 O 2.484107 0.000000 18 H 2.874218 3.592458 0.000000 19 H 2.874246 3.592448 3.003183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286536 0.7400488 0.6630484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5353387820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000417 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880104357130E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515915 0.000008555 -0.002284256 2 6 0.000694289 -0.000052330 0.000044025 3 6 0.000180409 0.000004161 0.001758938 4 6 0.000180680 -0.000006807 0.001758957 5 6 0.000695712 0.000052042 0.000042628 6 6 0.001516807 -0.000006201 -0.002285443 7 1 0.000026952 -0.000036109 0.000271365 8 1 0.000165823 -0.000006359 -0.000357054 9 1 0.000054753 -0.000004570 0.000014057 10 6 0.000266584 0.000286985 0.002029457 11 6 0.000266508 -0.000290035 0.002030564 12 1 0.000054988 0.000004537 0.000013849 13 1 0.000165951 0.000006751 -0.000357269 14 1 0.000026989 0.000035856 0.000271648 15 16 -0.001992183 0.000000317 -0.000160340 16 8 0.000241915 0.000003456 -0.003588164 17 8 -0.004217099 0.000000173 0.000409925 18 1 0.000077479 -0.000148963 0.000193576 19 1 0.000077529 0.000148542 0.000193536 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217099 RMS 0.001078481 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003628934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.81417 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978406 0.697003 0.282456 2 6 0 1.836801 1.414435 -0.109658 3 6 0 0.686588 0.713275 -0.449961 4 6 0 0.686455 -0.712986 -0.450565 5 6 0 1.836514 -1.414656 -0.110795 6 6 0 2.978259 -0.697776 0.281914 7 1 0 -0.780561 2.285818 -0.100400 8 1 0 3.866659 1.240375 0.603222 9 1 0 1.844182 2.502452 -0.106058 10 6 0 -0.676997 1.308115 -0.603092 11 6 0 -0.677228 -1.307445 -0.604271 12 1 0 1.843668 -2.502678 -0.108069 13 1 0 3.866390 -1.241586 0.602273 14 1 0 -0.780984 -2.285595 -0.102490 15 16 0 -1.652355 0.000083 0.136220 16 8 0 -3.008420 0.000401 -0.354454 17 8 0 -1.429930 -0.000570 1.564682 18 1 0 -0.943655 -1.508979 -1.657567 19 1 0 -0.943412 1.510672 -1.656194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406062 1.389396 0.000000 4 C 2.788984 2.442423 1.426261 0.000000 5 C 2.432626 2.829091 2.442428 1.389395 0.000000 6 C 1.394779 2.432630 2.788990 2.406060 1.404180 7 H 4.098872 2.758620 2.178901 3.356721 4.532405 8 H 1.089558 2.158430 3.391148 3.878116 3.417675 9 H 2.167269 1.088049 2.158576 3.434830 3.917119 10 C 3.810463 2.563974 1.495542 2.442768 3.738124 11 C 4.262365 3.738129 2.442768 1.495539 2.563963 12 H 3.417324 3.917119 3.434834 2.158575 1.088049 13 H 2.156137 3.417678 3.878121 3.391146 2.158430 14 H 4.814259 4.532446 3.356743 2.178906 2.758604 15 S 4.685193 3.772938 2.514538 2.514521 3.772891 16 O 6.060775 5.053275 3.764358 3.764341 5.053230 17 O 4.643721 3.934106 3.007991 3.007963 3.934020 18 H 4.900266 4.321262 3.009056 2.178925 3.182881 19 H 4.449840 3.182863 2.178930 3.009096 4.321318 6 7 8 9 10 6 C 0.000000 7 H 4.814221 0.000000 8 H 2.156136 4.815049 0.000000 9 H 3.417326 2.633674 2.487234 0.000000 10 C 4.262362 1.104232 4.701552 2.833695 0.000000 11 C 3.810460 3.629890 5.347554 4.595763 2.615560 12 H 2.167270 5.460433 4.313800 5.005131 4.595753 13 H 1.089558 5.876265 2.481961 4.313802 5.347546 14 H 4.098883 4.571413 5.876315 5.460486 3.629898 15 S 4.685171 2.457762 5.675908 4.306544 1.791327 16 O 6.060754 3.201723 7.051340 5.465319 2.684673 17 O 4.643675 2.902025 5.524329 4.447056 2.641743 18 H 4.449837 4.105101 5.984081 5.125504 3.019775 19 H 4.900307 1.745814 5.321165 3.340244 1.105002 11 12 13 14 15 11 C 0.000000 12 H 2.833675 0.000000 13 H 4.701548 2.487236 0.000000 14 H 1.104231 2.633620 4.815053 0.000000 15 S 1.791321 4.306468 5.675870 2.457762 0.000000 16 O 2.684646 5.465241 7.051303 3.201676 1.442107 17 O 2.641749 4.446918 5.524252 2.902056 1.445675 18 H 1.105003 3.340292 5.321175 1.745812 2.448918 19 H 3.019797 5.125571 5.984128 4.105121 2.448923 16 17 18 19 16 O 0.000000 17 O 2.484897 0.000000 18 H 2.870468 3.590912 0.000000 19 H 2.870489 3.590904 3.019651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333768 0.7379698 0.6608522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4276102755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885605156403E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446461 0.000009415 -0.002201360 2 6 0.000691786 -0.000051437 0.000004121 3 6 0.000204301 0.000001445 0.001664044 4 6 0.000204530 -0.000003791 0.001664049 5 6 0.000692966 0.000051208 0.000002850 6 6 0.001447208 -0.000007267 -0.002202424 7 1 0.000027501 -0.000035009 0.000257604 8 1 0.000156369 -0.000005964 -0.000341543 9 1 0.000055295 -0.000004452 0.000008406 10 6 0.000273903 0.000247193 0.001960516 11 6 0.000273847 -0.000249977 0.001961537 12 1 0.000055488 0.000004426 0.000008215 13 1 0.000156476 0.000006321 -0.000341735 14 1 0.000027538 0.000034778 0.000257865 15 16 -0.001902665 0.000000281 -0.000047835 16 8 0.000302544 0.000003005 -0.003472253 17 8 -0.004259027 0.000000211 0.000445618 18 1 0.000072716 -0.000136268 0.000186182 19 1 0.000072762 0.000135880 0.000186142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259027 RMS 0.001052024 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003528011 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.05850 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985416 0.696984 0.271827 2 6 0 1.840131 1.414299 -0.109746 3 6 0 0.687527 0.713223 -0.441999 4 6 0 0.687396 -0.712944 -0.442603 5 6 0 1.839848 -1.414522 -0.110889 6 6 0 2.985272 -0.697747 0.271280 7 1 0 -0.778931 2.284281 -0.085355 8 1 0 3.876668 1.240430 0.584012 9 1 0 1.847387 2.502328 -0.105719 10 6 0 -0.675602 1.309238 -0.593563 11 6 0 -0.675833 -1.308581 -0.594737 12 1 0 1.846883 -2.502555 -0.107741 13 1 0 3.876406 -1.241623 0.583052 14 1 0 -0.779352 -2.284072 -0.087430 15 16 0 -1.655746 0.000084 0.136191 16 8 0 -3.007324 0.000411 -0.367136 17 8 0 -1.445649 -0.000570 1.566474 18 1 0 -0.939649 -1.516837 -1.647492 19 1 0 -0.939403 1.518509 -1.646119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406263 1.389386 0.000000 4 C 2.789122 2.442284 1.426167 0.000000 5 C 2.432541 2.828821 2.442288 1.389385 0.000000 6 C 1.394732 2.432544 2.789128 2.406261 1.404213 7 H 4.100902 2.759882 2.178513 3.355756 4.532085 8 H 1.089552 2.158476 3.391351 3.878281 3.417644 9 H 2.167237 1.088060 2.158531 3.434682 3.916860 10 C 3.811405 2.563987 1.495436 2.443312 3.738894 11 C 4.263563 3.738899 2.443311 1.495433 2.563978 12 H 3.417218 3.916860 3.434685 2.158530 1.088061 13 H 2.156136 3.417647 3.878286 3.391350 2.158476 14 H 4.815521 4.532122 3.355776 2.178518 2.759869 15 S 4.695152 3.779106 2.516704 2.516689 3.779065 16 O 6.066830 5.056001 3.763726 3.763712 5.055965 17 O 4.668729 3.950686 3.015610 3.015584 3.950608 18 H 4.898053 4.322429 3.012322 2.178366 3.177613 19 H 4.444955 3.177595 2.178370 3.012359 4.322480 6 7 8 9 10 6 C 0.000000 7 H 4.815486 0.000000 8 H 2.156135 4.817913 0.000000 9 H 3.417220 2.635433 2.487187 0.000000 10 C 4.263560 1.104383 4.702614 2.833183 0.000000 11 C 3.811403 3.630255 5.349035 4.596607 2.617819 12 H 2.167237 5.459780 4.313755 5.004883 4.596598 13 H 1.089552 5.878004 2.482053 4.313756 5.349027 14 H 4.100914 4.568353 5.878050 5.459827 3.630263 15 S 4.695132 2.456714 5.687408 4.311808 1.790840 16 O 6.066812 3.203311 7.059156 5.467737 2.683510 17 O 4.668688 2.897170 5.552691 4.461481 2.640895 18 H 4.444952 4.112736 5.981559 5.128189 3.027736 19 H 4.898090 1.745893 5.314636 3.332706 1.105106 11 12 13 14 15 11 C 0.000000 12 H 2.833167 0.000000 13 H 4.702611 2.487189 0.000000 14 H 1.104382 2.635386 4.817918 0.000000 15 S 1.790835 4.311741 5.687374 2.456714 0.000000 16 O 2.683489 5.467674 7.059126 3.203273 1.442256 17 O 2.640898 4.461356 5.552621 2.897194 1.445631 18 H 1.105107 3.332752 5.314646 1.745892 2.448544 19 H 3.027756 5.128250 5.981601 4.112754 2.448549 16 17 18 19 16 O 0.000000 17 O 2.485494 0.000000 18 H 2.866467 3.589524 0.000000 19 H 2.866482 3.589518 3.035346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378283 0.7358735 0.6586866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3174271297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890952222727E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001377143 0.000010085 -0.002124368 2 6 0.000682137 -0.000050494 -0.000028959 3 6 0.000219227 -0.000000532 0.001581400 4 6 0.000219419 -0.000001573 0.001581388 5 6 0.000683120 0.000050311 -0.000030113 6 6 0.001377771 -0.000008106 -0.002125321 7 1 0.000028043 -0.000034554 0.000247639 8 1 0.000147320 -0.000005630 -0.000327373 9 1 0.000055098 -0.000004337 0.000003630 10 6 0.000276707 0.000220455 0.001905880 11 6 0.000276666 -0.000223020 0.001906798 12 1 0.000055258 0.000004317 0.000003456 13 1 0.000147408 0.000005958 -0.000327544 14 1 0.000028079 0.000034339 0.000247876 15 16 -0.001816018 0.000000243 0.000033262 16 8 0.000360106 0.000002630 -0.003367521 17 8 -0.004254327 0.000000262 0.000457846 18 1 0.000068399 -0.000127621 0.000181029 19 1 0.000068444 0.000127264 0.000180996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254327 RMS 0.001025613 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483205 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.30285 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992275 0.696971 0.261271 2 6 0 1.843496 1.414161 -0.109986 3 6 0 0.688553 0.713162 -0.434203 4 6 0 0.688423 -0.712893 -0.434807 5 6 0 1.843219 -1.414385 -0.111135 6 6 0 2.992134 -0.697724 0.260719 7 1 0 -0.777225 2.282686 -0.070416 8 1 0 3.886380 1.240486 0.565046 9 1 0 1.850658 2.502200 -0.105632 10 6 0 -0.674162 1.310283 -0.584018 11 6 0 -0.674393 -1.309639 -0.585188 12 1 0 1.850163 -2.502429 -0.107664 13 1 0 3.886124 -1.241661 0.564077 14 1 0 -0.777644 -2.282492 -0.072477 15 16 0 -1.659069 0.000084 0.136290 16 8 0 -3.005990 0.000420 -0.379798 17 8 0 -1.461730 -0.000569 1.568341 18 1 0 -0.935767 -1.524479 -1.637349 19 1 0 -0.935518 1.526131 -1.635977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404239 0.000000 3 C 2.406466 1.389392 0.000000 4 C 2.789261 2.442143 1.426056 0.000000 5 C 2.432455 2.828546 2.442146 1.389391 0.000000 6 C 1.394695 2.432457 2.789265 2.406465 1.404238 7 H 4.102882 2.761174 2.178131 3.354758 4.531745 8 H 1.089547 2.158519 3.391558 3.878444 3.417611 9 H 2.167201 1.088072 2.158496 3.434527 3.916596 10 C 3.812273 2.564001 1.495323 2.443797 3.739604 11 C 4.264673 3.739608 2.443797 1.495322 2.563994 12 H 3.417117 3.916596 3.434529 2.158495 1.088072 13 H 2.156143 3.417613 3.878447 3.391557 2.158519 14 H 4.816729 4.531780 3.354776 2.178135 2.761164 15 S 4.704920 3.785265 2.518983 2.518970 3.785230 16 O 6.072506 5.058555 3.763059 3.763048 5.058525 17 O 4.693949 3.967716 3.023792 3.023767 3.967645 18 H 4.895826 4.323511 3.015463 2.177790 3.172414 19 H 4.440114 3.172397 2.177794 3.015497 4.323557 6 7 8 9 10 6 C 0.000000 7 H 4.816696 0.000000 8 H 2.156142 4.820706 0.000000 9 H 3.417118 2.637270 2.487146 0.000000 10 C 4.264669 1.104526 4.703591 2.832708 0.000000 11 C 3.812272 3.630478 5.350404 4.597388 2.619923 12 H 2.167201 5.459110 4.313714 5.004629 4.597380 13 H 1.089547 5.879662 2.482147 4.313714 5.350397 14 H 4.102893 4.565179 5.879705 5.459153 3.630485 15 S 4.704903 2.455738 5.698635 4.317094 1.790393 16 O 6.072492 3.204973 7.066488 5.470018 2.682325 17 O 4.693912 2.892633 5.581138 4.476378 2.640312 18 H 4.440112 4.120064 5.979020 5.130738 3.035428 19 H 4.895859 1.745971 5.308182 3.325274 1.105221 11 12 13 14 15 11 C 0.000000 12 H 2.832695 0.000000 13 H 4.703589 2.487148 0.000000 14 H 1.104525 2.637230 4.820711 0.000000 15 S 1.790389 4.317036 5.698605 2.455738 0.000000 16 O 2.682309 5.469967 7.066463 3.204943 1.442408 17 O 2.640313 4.476264 5.581076 2.892652 1.445584 18 H 1.105222 3.325316 5.308191 1.745970 2.448113 19 H 3.035446 5.130794 5.979058 4.120080 2.448116 16 17 18 19 16 O 0.000000 17 O 2.485957 0.000000 18 H 2.862268 3.588230 0.000000 19 H 2.862277 3.588226 3.050610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420457 0.7337799 0.6565572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2061873594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896151750455E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309068 0.000010611 -0.002052390 2 6 0.000667464 -0.000049549 -0.000055961 3 6 0.000227889 -0.000001941 0.001508102 4 6 0.000228054 0.000000033 0.001508075 5 6 0.000668285 0.000049405 -0.000057005 6 6 0.001309597 -0.000008772 -0.002053247 7 1 0.000028513 -0.000034532 0.000240122 8 1 0.000138682 -0.000005352 -0.000314362 9 1 0.000054346 -0.000004230 -0.000000307 10 6 0.000276363 0.000202346 0.001860281 11 6 0.000276332 -0.000204727 0.001861086 12 1 0.000054480 0.000004214 -0.000000464 13 1 0.000138755 0.000005656 -0.000314513 14 1 0.000028547 0.000034328 0.000240335 15 16 -0.001732433 0.000000212 0.000091556 16 8 0.000414168 0.000002315 -0.003269779 17 8 -0.004217102 0.000000313 0.000453867 18 1 0.000064475 -0.000121631 0.000177314 19 1 0.000064516 0.000121303 0.000177291 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217102 RMS 0.000999104 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479101 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.54719 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998978 0.696961 0.250778 2 6 0 1.846876 1.414021 -0.110358 3 6 0 0.689642 0.713095 -0.426547 4 6 0 0.689512 -0.712835 -0.427151 5 6 0 1.846602 -1.414246 -0.111512 6 6 0 2.998839 -0.697706 0.250222 7 1 0 -0.775446 2.281028 -0.055470 8 1 0 3.895802 1.240542 0.546291 9 1 0 1.853966 2.502071 -0.105761 10 6 0 -0.672689 1.311282 -0.574426 11 6 0 -0.672920 -1.310650 -0.575592 12 1 0 1.853479 -2.502300 -0.107802 13 1 0 3.895551 -1.241700 0.545313 14 1 0 -0.775863 -2.280848 -0.057519 15 16 0 -1.662325 0.000085 0.136485 16 8 0 -3.004418 0.000429 -0.392450 17 8 0 -1.478076 -0.000567 1.570232 18 1 0 -0.932000 -1.532024 -1.627093 19 1 0 -0.931749 1.533656 -1.625721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404256 0.000000 3 C 2.406670 1.389411 0.000000 4 C 2.789399 2.442001 1.425930 0.000000 5 C 2.432369 2.828267 2.442003 1.389410 0.000000 6 C 1.394667 2.432371 2.789402 2.406669 1.404255 7 H 4.104794 2.762478 2.177751 3.353725 4.531371 8 H 1.089542 2.158560 3.391766 3.878604 3.417575 9 H 2.167162 1.088083 2.158469 3.434366 3.916328 10 C 3.813069 2.564005 1.495207 2.444245 3.740270 11 C 4.265704 3.740274 2.444245 1.495206 2.564000 12 H 3.417020 3.916328 3.434367 2.158469 1.088083 13 H 2.156155 3.417577 3.878606 3.391765 2.158560 14 H 4.817865 4.531403 3.353741 2.177755 2.762470 15 S 4.714493 3.791390 2.521337 2.521325 3.791359 16 O 6.077801 5.060915 3.762331 3.762322 5.060891 17 O 4.719271 3.985065 3.032398 3.032376 3.985001 18 H 4.893605 4.324560 3.018542 2.177208 3.167253 19 H 4.435304 3.167237 2.177211 3.018573 4.324602 6 7 8 9 10 6 C 0.000000 7 H 4.817835 0.000000 8 H 2.156154 4.823411 0.000000 9 H 3.417020 2.639166 2.487111 0.000000 10 C 4.265700 1.104664 4.704479 2.832245 0.000000 11 C 3.813068 3.630591 5.351675 4.598123 2.621932 12 H 2.167162 5.458408 4.313674 5.004372 4.598116 13 H 1.089541 5.881222 2.482242 4.313675 5.351668 14 H 4.104805 4.561877 5.881261 5.458447 3.630597 15 S 4.714478 2.454813 5.709593 4.322375 1.789976 16 O 6.077789 3.206712 7.073341 5.472138 2.681121 17 O 4.719237 2.888300 5.609579 4.491621 2.639915 18 H 4.435302 4.127212 5.976487 5.133224 3.042982 19 H 4.893635 1.746048 5.301773 3.317878 1.105343 11 12 13 14 15 11 C 0.000000 12 H 2.832235 0.000000 13 H 4.704478 2.487112 0.000000 14 H 1.104663 2.639131 4.823416 0.000000 15 S 1.789972 4.322324 5.709567 2.454813 0.000000 16 O 2.681109 5.472097 7.073320 3.206689 1.442562 17 O 2.639915 4.491517 5.609522 2.888313 1.445537 18 H 1.105344 3.317918 5.301782 1.746047 2.447640 19 H 3.042998 5.133275 5.976522 4.127226 2.447643 16 17 18 19 16 O 0.000000 17 O 2.486330 0.000000 18 H 2.857914 3.586983 0.000000 19 H 2.857919 3.586980 3.065681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460585 0.7317026 0.6544678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0948632782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901207857539E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242869 0.000011039 -0.001984646 2 6 0.000649360 -0.000048617 -0.000077718 3 6 0.000232171 -0.000002928 0.001442072 4 6 0.000232313 0.000001182 0.001442033 5 6 0.000650049 0.000048503 -0.000078664 6 6 0.001243315 -0.000009320 -0.001985413 7 1 0.000028874 -0.000034797 0.000234133 8 1 0.000130452 -0.000005123 -0.000302336 9 1 0.000053192 -0.000004132 -0.000003492 10 6 0.000273831 0.000189850 0.001820176 11 6 0.000273806 -0.000192075 0.001820872 12 1 0.000053303 0.000004120 -0.000003635 13 1 0.000130514 0.000005406 -0.000302470 14 1 0.000028907 0.000034601 0.000234323 15 16 -0.001651959 0.000000183 0.000133291 16 8 0.000464521 0.000002051 -0.003176310 17 8 -0.004157352 0.000000359 0.000438810 18 1 0.000060898 -0.000117342 0.000174494 19 1 0.000060936 0.000117039 0.000174481 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157352 RMS 0.000972526 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506105 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.79154 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005523 0.696956 0.240338 2 6 0 1.850251 1.413880 -0.110842 3 6 0 0.690778 0.713022 -0.419008 4 6 0 0.690648 -0.712772 -0.419613 5 6 0 1.849981 -1.414105 -0.112001 6 6 0 3.005386 -0.697691 0.239779 7 1 0 -0.773600 2.279301 -0.040445 8 1 0 3.904944 1.240597 0.527717 9 1 0 1.857289 2.501940 -0.106075 10 6 0 -0.671192 1.312253 -0.564767 11 6 0 -0.671424 -1.311633 -0.565929 12 1 0 1.856809 -2.502170 -0.108125 13 1 0 3.904697 -1.241740 0.526731 14 1 0 -0.774015 -2.279134 -0.042483 15 16 0 -1.665513 0.000085 0.136755 16 8 0 -3.002610 0.000437 -0.405096 17 8 0 -1.494616 -0.000566 1.572107 18 1 0 -0.928341 -1.539550 -1.616696 19 1 0 -0.928087 1.541164 -1.615323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406874 1.389441 0.000000 4 C 2.789536 2.441858 1.425794 0.000000 5 C 2.432283 2.827986 2.441859 1.389441 0.000000 6 C 1.394647 2.432284 2.789539 2.406873 1.404265 7 H 4.106632 2.763784 2.177370 3.352654 4.530954 8 H 1.089537 2.158598 3.391974 3.878760 3.417537 9 H 2.167121 1.088093 2.158449 3.434200 3.916057 10 C 3.813793 2.563991 1.495087 2.444669 3.740901 11 C 4.266665 3.740905 2.444669 1.495086 2.563987 12 H 3.416925 3.916057 3.434202 2.158449 1.088093 13 H 2.156172 3.417538 3.878762 3.391973 2.158598 14 H 4.818921 4.530982 3.352669 2.177374 2.763777 15 S 4.723869 3.797462 2.523739 2.523729 3.797435 16 O 6.082712 5.063069 3.761526 3.761520 5.063049 17 O 4.744617 4.002638 3.041330 3.041309 4.002579 18 H 4.891403 4.325612 3.021603 2.176625 3.162106 19 H 4.430513 3.162092 2.176628 3.021631 4.325651 6 7 8 9 10 6 C 0.000000 7 H 4.818894 0.000000 8 H 2.156171 4.826021 0.000000 9 H 3.416926 2.641108 2.487080 0.000000 10 C 4.266662 1.104799 4.705282 2.831779 0.000000 11 C 3.813793 3.630616 5.352857 4.598825 2.623886 12 H 2.167121 5.457664 4.313637 5.004111 4.598819 13 H 1.089537 5.882676 2.482337 4.313637 5.352851 14 H 4.106642 4.558435 5.882711 5.457699 3.630622 15 S 4.723855 2.453922 5.720289 4.327630 1.789579 16 O 6.082702 3.208532 7.079720 5.474080 2.679900 17 O 4.744586 2.884091 5.637950 4.507116 2.639650 18 H 4.430512 4.134263 5.973974 5.135694 3.050486 19 H 4.891430 1.746124 5.295389 3.310474 1.105469 11 12 13 14 15 11 C 0.000000 12 H 2.831770 0.000000 13 H 4.705281 2.487081 0.000000 14 H 1.104799 2.641077 4.826027 0.000000 15 S 1.789576 4.327586 5.720267 2.453922 0.000000 16 O 2.679892 5.474046 7.079703 3.208514 1.442716 17 O 2.639648 4.507022 5.637899 2.884100 1.445490 18 H 1.105470 3.310511 5.295397 1.746124 2.447139 19 H 3.050500 5.135741 5.974006 4.134276 2.447141 16 17 18 19 16 O 0.000000 17 O 2.486640 0.000000 18 H 2.853441 3.585750 0.000000 19 H 2.853443 3.585749 3.080714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498898 0.7296506 0.6524202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9841290131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906123617241E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001178900 0.000011373 -0.001920453 2 6 0.000628959 -0.000047697 -0.000095059 3 6 0.000233404 -0.000003573 0.001381793 4 6 0.000233525 0.000001964 0.001381749 5 6 0.000629538 0.000047608 -0.000095914 6 6 0.001179278 -0.000009754 -0.001921139 7 1 0.000029115 -0.000035249 0.000229055 8 1 0.000122619 -0.000004933 -0.000291143 9 1 0.000051751 -0.000004041 -0.000006033 10 6 0.000269784 0.000180931 0.001783247 11 6 0.000269762 -0.000183022 0.001783839 12 1 0.000051844 0.000004032 -0.000006163 13 1 0.000122670 0.000005199 -0.000291263 14 1 0.000029145 0.000035058 0.000229225 15 16 -0.001574570 0.000000157 0.000162968 16 8 0.000511101 0.000001828 -0.003085410 17 8 -0.004082112 0.000000398 0.000416291 18 1 0.000057625 -0.000114108 0.000172206 19 1 0.000057662 0.000113828 0.000172203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082112 RMS 0.000945959 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555839 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.03589 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011910 0.696953 0.229941 2 6 0 1.853610 1.413739 -0.111424 3 6 0 0.691947 0.712946 -0.411570 4 6 0 0.691818 -0.712704 -0.412175 5 6 0 1.853343 -1.413964 -0.112588 6 6 0 3.011775 -0.697680 0.229378 7 1 0 -0.771691 2.277498 -0.025294 8 1 0 3.913815 1.240652 0.509296 9 1 0 1.860609 2.501809 -0.106546 10 6 0 -0.669677 1.313211 -0.555029 11 6 0 -0.669909 -1.312601 -0.556188 12 1 0 1.860135 -2.502039 -0.108604 13 1 0 3.913572 -1.241779 0.508303 14 1 0 -0.772105 -2.277345 -0.027321 15 16 0 -1.668635 0.000085 0.137083 16 8 0 -3.000569 0.000444 -0.417738 17 8 0 -1.511299 -0.000564 1.573939 18 1 0 -0.924782 -1.547108 -1.606138 19 1 0 -0.924525 1.548705 -1.604764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404269 0.000000 3 C 2.407077 1.389482 0.000000 4 C 2.789672 2.441714 1.425650 0.000000 5 C 2.432196 2.827703 2.441716 1.389481 0.000000 6 C 1.394633 2.432197 2.789674 2.407077 1.404268 7 H 4.108394 2.765087 2.176987 3.351544 4.530488 8 H 1.089532 2.158633 3.392183 3.878914 3.417495 9 H 2.167076 1.088104 2.158435 3.434031 3.915784 10 C 3.814451 2.563956 1.494965 2.445078 3.741506 11 C 4.267563 3.741509 2.445078 1.494964 2.563953 12 H 3.416834 3.915784 3.434032 2.158435 1.088104 13 H 2.156192 3.417496 3.878915 3.392182 2.158633 14 H 4.819896 4.530513 3.351557 2.176990 2.765081 15 S 4.733048 3.803469 2.526171 2.526161 3.803445 16 O 6.087242 5.065005 3.760634 3.760629 5.064990 17 O 4.769934 4.020362 3.050514 3.050495 4.020309 18 H 4.889227 4.326690 3.024673 2.176045 3.156960 19 H 4.425736 3.156946 2.176048 3.024698 4.326725 6 7 8 9 10 6 C 0.000000 7 H 4.819872 0.000000 8 H 2.156192 4.828541 0.000000 9 H 3.416834 2.643090 2.487053 0.000000 10 C 4.267560 1.104932 4.706002 2.831299 0.000000 11 C 3.814451 3.630568 5.353960 4.599502 2.625812 12 H 2.167076 5.456870 4.313600 5.003848 4.599497 13 H 1.089532 5.884024 2.482432 4.313600 5.353954 14 H 4.108404 4.554844 5.884055 5.456901 3.630573 15 S 4.733036 2.453056 5.730732 4.332844 1.789199 16 O 6.087234 3.210434 7.085634 5.475830 2.678668 17 O 4.769907 2.879954 5.666210 4.522794 2.639476 18 H 4.425735 4.141271 5.971490 5.138181 3.057995 19 H 4.889251 1.746202 5.289015 3.303034 1.105599 11 12 13 14 15 11 C 0.000000 12 H 2.831292 0.000000 13 H 4.706002 2.487053 0.000000 14 H 1.104932 2.643062 4.828546 0.000000 15 S 1.789197 4.332806 5.730713 2.453056 0.000000 16 O 2.678662 5.475803 7.085620 3.210421 1.442870 17 O 2.639473 4.522708 5.666164 2.879961 1.445444 18 H 1.105599 3.303068 5.289022 1.746201 2.446620 19 H 3.058008 5.138224 5.971519 4.141282 2.446621 16 17 18 19 16 O 0.000000 17 O 2.486907 0.000000 18 H 2.848878 3.584507 0.000000 19 H 2.848877 3.584507 3.095814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535578 0.7276296 0.6504154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8744504483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910901567708E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117318 0.000011635 -0.001859246 2 6 0.000607103 -0.000046787 -0.000108726 3 6 0.000232503 -0.000003958 0.001326143 4 6 0.000232609 0.000002466 0.001326088 5 6 0.000607590 0.000046719 -0.000109497 6 6 0.001117637 -0.000010103 -0.001859858 7 1 0.000029232 -0.000035816 0.000224486 8 1 0.000115162 -0.000004776 -0.000280652 9 1 0.000050115 -0.000003956 -0.000008034 10 6 0.000264687 0.000174237 0.001748003 11 6 0.000264668 -0.000176212 0.001748504 12 1 0.000050192 0.000003949 -0.000008151 13 1 0.000115204 0.000005027 -0.000280757 14 1 0.000029260 0.000035631 0.000224637 15 16 -0.001500202 0.000000137 0.000183829 16 8 0.000553951 0.000001640 -0.002996054 17 8 -0.003996312 0.000000426 0.000388849 18 1 0.000054623 -0.000111502 0.000170215 19 1 0.000054658 0.000111242 0.000170222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996312 RMS 0.000919494 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627809 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.28024 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.018140 0.696954 0.219580 2 6 0 1.856943 1.413596 -0.112091 3 6 0 0.693142 0.712866 -0.404219 4 6 0 0.693014 -0.712632 -0.404824 5 6 0 1.856678 -1.413822 -0.113258 6 6 0 3.018008 -0.697672 0.219014 7 1 0 -0.769725 2.275618 -0.009989 8 1 0 3.922426 1.240707 0.491007 9 1 0 1.863914 2.501676 -0.107150 10 6 0 -0.668149 1.314162 -0.545204 11 6 0 -0.668381 -1.313563 -0.546360 12 1 0 1.863444 -2.501907 -0.109215 13 1 0 3.922186 -1.241818 0.490007 14 1 0 -0.770137 -2.275478 -0.012006 15 16 0 -1.671691 0.000086 0.137457 16 8 0 -2.998297 0.000451 -0.430375 17 8 0 -1.528088 -0.000562 1.575707 18 1 0 -0.921314 -1.554732 -1.595409 19 1 0 -0.921054 1.556312 -1.594032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404266 0.000000 3 C 2.407280 1.389530 0.000000 4 C 2.789808 2.441571 1.425498 0.000000 5 C 2.432108 2.827418 2.441572 1.389530 0.000000 6 C 1.394625 2.432109 2.789809 2.407279 1.404265 7 H 4.110086 2.766386 2.176601 3.350393 4.529970 8 H 1.089528 2.158665 3.392391 3.879065 3.417451 9 H 2.167029 1.088114 2.158425 3.433860 3.915510 10 C 3.815045 2.563896 1.494840 2.445478 3.742089 11 C 4.268405 3.742091 2.445478 1.494840 2.563894 12 H 3.416744 3.915510 3.433861 2.158425 1.088114 13 H 2.156216 3.417452 3.879066 3.392391 2.158665 14 H 4.820791 4.529993 3.350405 2.176604 2.766381 15 S 4.742034 3.809402 2.528617 2.528609 3.809381 16 O 6.091394 5.066719 3.759646 3.759643 5.066707 17 O 4.795186 4.038186 3.059894 3.059876 4.038137 18 H 4.887082 4.327807 3.027771 2.175472 3.151804 19 H 4.420966 3.151791 2.175474 3.027794 4.327838 6 7 8 9 10 6 C 0.000000 7 H 4.820769 0.000000 8 H 2.156215 4.830975 0.000000 9 H 3.416745 2.645108 2.487028 0.000000 10 C 4.268402 1.105065 4.706645 2.830799 0.000000 11 C 3.815046 3.630452 5.354991 4.600160 2.627726 12 H 2.167029 5.456021 4.313564 5.003584 4.600156 13 H 1.089528 5.885268 2.482525 4.313564 5.354986 14 H 4.110095 4.551096 5.885297 5.456050 3.630457 15 S 4.742024 2.452209 5.740930 4.338005 1.788832 16 O 6.091387 3.212420 7.091092 5.477380 2.677427 17 O 4.795161 2.875855 5.694333 4.538599 2.639367 18 H 4.420965 4.148266 5.969038 5.140706 3.065546 19 H 4.887104 1.746280 5.282641 3.295539 1.105730 11 12 13 14 15 11 C 0.000000 12 H 2.830794 0.000000 13 H 4.706645 2.487028 0.000000 14 H 1.105065 2.645084 4.830980 0.000000 15 S 1.788830 4.337971 5.740913 2.452209 0.000000 16 O 2.677423 5.477359 7.091080 3.212410 1.443024 17 O 2.639364 4.538522 5.694291 2.875859 1.445401 18 H 1.105730 3.295571 5.282647 1.746280 2.446088 19 H 3.065558 5.140745 5.969064 4.148276 2.446089 16 17 18 19 16 O 0.000000 17 O 2.487143 0.000000 18 H 2.844250 3.583238 0.000000 19 H 2.844247 3.583238 3.111044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570769 0.7256437 0.6484539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7661487314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915543966067E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001058155 0.000011844 -0.001800557 2 6 0.000584405 -0.000045885 -0.000119364 3 6 0.000230103 -0.000004150 0.001274254 4 6 0.000230194 0.000002759 0.001274201 5 6 0.000584814 0.000045836 -0.000120060 6 6 0.001058427 -0.000010387 -0.001801104 7 1 0.000029235 -0.000036451 0.000220170 8 1 0.000108062 -0.000004646 -0.000270750 9 1 0.000048349 -0.000003874 -0.000009590 10 6 0.000258871 0.000168883 0.001713526 11 6 0.000258853 -0.000170754 0.001713945 12 1 0.000048414 0.000003870 -0.000009697 13 1 0.000108097 0.000004883 -0.000270843 14 1 0.000029261 0.000036270 0.000220304 15 16 -0.001428755 0.000000117 0.000198208 16 8 0.000593163 0.000001482 -0.002907670 17 8 -0.003903395 0.000000448 0.000358275 18 1 0.000051857 -0.000109246 0.000168367 19 1 0.000051891 0.000109003 0.000168383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903395 RMS 0.000893205 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717065 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.52459 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024217 0.696956 0.209248 2 6 0 1.860243 1.413453 -0.112830 3 6 0 0.694356 0.712783 -0.396943 4 6 0 0.694228 -0.712557 -0.397548 5 6 0 1.859981 -1.413679 -0.114002 6 6 0 3.024085 -0.697666 0.208679 7 1 0 -0.767708 2.273654 0.005486 8 1 0 3.930784 1.240761 0.472829 9 1 0 1.867192 2.501544 -0.107866 10 6 0 -0.666611 1.315113 -0.535289 11 6 0 -0.666842 -1.314524 -0.536444 12 1 0 1.866727 -2.501775 -0.109938 13 1 0 3.930548 -1.241857 0.471823 14 1 0 -0.768118 -2.273528 0.003478 15 16 0 -1.674682 0.000086 0.137867 16 8 0 -2.995797 0.000457 -0.443004 17 8 0 -1.544958 -0.000561 1.577395 18 1 0 -0.917930 -1.562439 -1.584502 19 1 0 -0.917669 1.564004 -1.583123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407482 1.389586 0.000000 4 C 2.789942 2.441429 1.425341 0.000000 5 C 2.432020 2.827133 2.441430 1.389586 0.000000 6 C 1.394622 2.432020 2.789943 2.407481 1.404257 7 H 4.111713 2.767683 2.176212 3.349202 4.529399 8 H 1.089524 2.158695 3.392599 3.879214 3.417404 9 H 2.166980 1.088124 2.158419 3.433687 3.915235 10 C 3.815581 2.563812 1.494715 2.445874 3.742653 11 C 4.269195 3.742656 2.445874 1.494714 2.563810 12 H 3.416657 3.915235 3.433687 2.158419 1.088124 13 H 2.156242 3.417405 3.879215 3.392599 2.158695 14 H 4.821610 4.529420 3.349213 2.176215 2.767678 15 S 4.750829 3.815252 2.531067 2.531060 3.815234 16 O 6.095171 5.068205 3.758559 3.758556 5.068195 17 O 4.820344 4.056068 3.069430 3.069413 4.056024 18 H 4.884970 4.328972 3.030908 2.174906 3.146631 19 H 4.416200 3.146620 2.174908 3.030928 4.329001 6 7 8 9 10 6 C 0.000000 7 H 4.821590 0.000000 8 H 2.156241 4.833333 0.000000 9 H 3.416657 2.647164 2.487005 0.000000 10 C 4.269192 1.105197 4.707215 2.830277 0.000000 11 C 3.815582 3.630274 5.355958 4.600803 2.629637 12 H 2.166980 5.455116 4.313528 5.003319 4.600799 13 H 1.089524 5.886416 2.482618 4.313528 5.355953 14 H 4.111722 4.547183 5.886442 5.455142 3.630278 15 S 4.750820 2.451375 5.750889 4.343104 1.788475 16 O 6.095166 3.214491 7.096100 5.478724 2.676181 17 O 4.820321 2.871771 5.722299 4.554492 2.639304 18 H 4.416199 4.155267 5.966622 5.143279 3.073160 19 H 4.884990 1.746359 5.276260 3.287980 1.105862 11 12 13 14 15 11 C 0.000000 12 H 2.830273 0.000000 13 H 4.707216 2.487006 0.000000 14 H 1.105197 2.647143 4.833338 0.000000 15 S 1.788473 4.343074 5.750874 2.451375 0.000000 16 O 2.676180 5.478707 7.096091 3.214484 1.443176 17 O 2.639300 4.554422 5.722261 2.871773 1.445361 18 H 1.105863 3.288009 5.276266 1.746359 2.445549 19 H 3.073170 5.143314 5.966645 4.155276 2.445550 16 17 18 19 16 O 0.000000 17 O 2.487357 0.000000 18 H 2.839576 3.581929 0.000000 19 H 2.839572 3.581931 3.126443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604586 0.7236952 0.6465356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6594445310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920052917816E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001373 0.000012024 -0.001744002 2 6 0.000561310 -0.000044992 -0.000127520 3 6 0.000226641 -0.000004204 0.001225474 4 6 0.000226718 0.000002901 0.001225417 5 6 0.000561654 0.000044959 -0.000128146 6 6 0.001001604 -0.000010634 -0.001744497 7 1 0.000029133 -0.000037121 0.000215948 8 1 0.000101297 -0.000004537 -0.000261344 9 1 0.000046505 -0.000003797 -0.000010784 10 6 0.000252563 0.000164297 0.001679268 11 6 0.000252547 -0.000166079 0.001679613 12 1 0.000046559 0.000003794 -0.000010881 13 1 0.000101326 0.000004763 -0.000261428 14 1 0.000029156 0.000036942 0.000216068 15 16 -0.001360123 0.000000102 0.000207779 16 8 0.000628880 0.000001348 -0.002819967 17 8 -0.003805771 0.000000460 0.000325841 18 1 0.000049298 -0.000107164 0.000166569 19 1 0.000049329 0.000106937 0.000166593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805771 RMS 0.000867153 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821786 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.76893 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.030141 0.696961 0.198940 2 6 0 1.863504 1.413311 -0.113633 3 6 0 0.695585 0.712699 -0.389732 4 6 0 0.695457 -0.712480 -0.390338 5 6 0 1.863244 -1.413537 -0.114808 6 6 0 3.030011 -0.697662 0.198368 7 1 0 -0.765643 2.271606 0.021139 8 1 0 3.938899 1.240813 0.454748 9 1 0 1.870437 2.501411 -0.108677 10 6 0 -0.665065 1.316065 -0.525284 11 6 0 -0.665297 -1.315487 -0.526436 12 1 0 1.869975 -2.501642 -0.110757 13 1 0 3.938665 -1.241895 0.453735 14 1 0 -0.766052 -2.271493 0.019139 15 16 0 -1.677610 0.000086 0.138306 16 8 0 -2.993072 0.000463 -0.455621 17 8 0 -1.561888 -0.000559 1.578990 18 1 0 -0.914625 -1.570242 -1.573414 19 1 0 -0.914361 1.571791 -1.572032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404244 0.000000 3 C 2.407682 1.389648 0.000000 4 C 2.790075 2.441287 1.425179 0.000000 5 C 2.431931 2.826847 2.441288 1.389648 0.000000 6 C 1.394623 2.431931 2.790076 2.407682 1.404244 7 H 4.113283 2.768980 2.175820 3.347969 4.528775 8 H 1.089521 2.158721 3.392807 3.879361 3.417355 9 H 2.166929 1.088134 2.158416 3.433512 3.914959 10 C 3.816063 2.563703 1.494588 2.446268 3.743202 11 C 4.269939 3.743204 2.446268 1.494588 2.563702 12 H 3.416571 3.914959 3.433512 2.158416 1.088134 13 H 2.156270 3.417355 3.879361 3.392807 2.158721 14 H 4.822357 4.528794 3.347979 2.175823 2.768976 15 S 4.759436 3.821016 2.533514 2.533508 3.821000 16 O 6.098578 5.069461 3.757368 3.757366 5.069453 17 O 4.845390 4.073980 3.079089 3.079073 4.073940 18 H 4.882891 4.330190 3.034089 2.174348 3.141440 19 H 4.411436 3.141429 2.174350 3.034108 4.330216 6 7 8 9 10 6 C 0.000000 7 H 4.822339 0.000000 8 H 2.156270 4.835625 0.000000 9 H 3.416571 2.649260 2.486984 0.000000 10 C 4.269936 1.105329 4.707718 2.829731 0.000000 11 C 3.816064 3.630034 5.356866 4.601432 2.631552 12 H 2.166929 5.454152 4.313492 5.003054 4.601429 13 H 1.089521 5.887473 2.482709 4.313493 5.356862 14 H 4.113290 4.543100 5.887497 5.454175 3.630037 15 S 4.759428 2.450554 5.760618 4.348133 1.788127 16 O 6.098574 3.216649 7.100667 5.479857 2.674936 17 O 4.845370 2.867688 5.750095 4.570440 2.639272 18 H 4.411435 4.162282 5.964241 5.145909 3.080848 19 H 4.882909 1.746440 5.269869 3.280350 1.105996 11 12 13 14 15 11 C 0.000000 12 H 2.829727 0.000000 13 H 4.707719 2.486985 0.000000 14 H 1.105329 2.649241 4.835629 0.000000 15 S 1.788126 4.348107 5.760604 2.450554 0.000000 16 O 2.674935 5.479844 7.100660 3.216645 1.443326 17 O 2.639267 4.570377 5.750061 2.867688 1.445324 18 H 1.105996 3.280377 5.269874 1.746440 2.445007 19 H 3.080857 5.145941 5.964263 4.162290 2.445007 16 17 18 19 16 O 0.000000 17 O 2.487555 0.000000 18 H 2.834875 3.580573 0.000000 19 H 2.834870 3.580574 3.142033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637123 0.7217856 0.6446605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5544891274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924430444850E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946954 0.000012097 -0.001689277 2 6 0.000538029 -0.000044107 -0.000133670 3 6 0.000222472 -0.000004074 0.001179295 4 6 0.000222540 0.000002849 0.001179234 5 6 0.000538320 0.000044086 -0.000134234 6 6 0.000947149 -0.000010766 -0.001689717 7 1 0.000028939 -0.000037801 0.000211724 8 1 0.000094846 -0.000004445 -0.000252357 9 1 0.000044618 -0.000003721 -0.000011683 10 6 0.000245920 0.000160123 0.001644918 11 6 0.000245904 -0.000161823 0.001645201 12 1 0.000044664 0.000003720 -0.000011770 13 1 0.000094870 0.000004660 -0.000252430 14 1 0.000028961 0.000037626 0.000211833 15 16 -0.001294177 0.000000086 0.000213782 16 8 0.000661259 0.000001236 -0.002732840 17 8 -0.003705134 0.000000467 0.000292435 18 1 0.000046918 -0.000105147 0.000164762 19 1 0.000046949 0.000104933 0.000164793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705134 RMS 0.000841386 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940193 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.01328 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.035915 0.696967 0.188651 2 6 0 1.866723 1.413168 -0.114493 3 6 0 0.696824 0.712612 -0.382580 4 6 0 0.696697 -0.712401 -0.383186 5 6 0 1.866464 -1.413394 -0.115671 6 6 0 3.035786 -0.697661 0.188076 7 1 0 -0.763535 2.269469 0.036974 8 1 0 3.946777 1.240866 0.436749 9 1 0 1.873642 2.501278 -0.109571 10 6 0 -0.663514 1.317020 -0.515187 11 6 0 -0.663746 -1.316453 -0.516338 12 1 0 1.873183 -2.501509 -0.111656 13 1 0 3.946545 -1.241932 0.435732 14 1 0 -0.763943 -2.269370 0.034981 15 16 0 -1.680475 0.000086 0.138768 16 8 0 -2.990124 0.000468 -0.468222 17 8 0 -1.578863 -0.000556 1.580483 18 1 0 -0.911393 -1.578145 -1.562143 19 1 0 -0.911127 1.579679 -1.560758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404226 0.000000 3 C 2.407882 1.389716 0.000000 4 C 2.790207 2.441147 1.425014 0.000000 5 C 2.431841 2.826562 2.441147 1.389716 0.000000 6 C 1.394628 2.431842 2.790208 2.407882 1.404226 7 H 4.114801 2.770280 2.175426 3.346694 4.528099 8 H 1.089517 2.158745 3.393014 3.879505 3.417303 9 H 2.166877 1.088144 2.158416 3.433336 3.914684 10 C 3.816494 2.563571 1.494461 2.446661 3.743737 11 C 4.270639 3.743739 2.446661 1.494461 2.563570 12 H 3.416487 3.914684 3.433337 2.158416 1.088144 13 H 2.156300 3.417304 3.879506 3.393014 2.158745 14 H 4.823038 4.528116 3.346703 2.175428 2.770277 15 S 4.767858 3.826690 2.535952 2.535946 3.826675 16 O 6.101618 5.070484 3.756072 3.756071 5.070479 17 O 4.870309 4.091897 3.088847 3.088833 4.091861 18 H 4.880846 4.331463 3.037319 2.173800 3.136227 19 H 4.406671 3.136217 2.173802 3.037335 4.331487 6 7 8 9 10 6 C 0.000000 7 H 4.823021 0.000000 8 H 2.156300 4.837860 0.000000 9 H 3.416487 2.651398 2.486965 0.000000 10 C 4.270637 1.105461 4.708159 2.829161 0.000000 11 C 3.816495 3.629731 5.357721 4.602050 2.633473 12 H 2.166877 5.453129 4.313457 5.002788 4.602047 13 H 1.089517 5.888447 2.482798 4.313457 5.357717 14 H 4.114809 4.538840 5.888468 5.453149 3.629734 15 S 4.767851 2.449742 5.770121 4.353088 1.787787 16 O 6.101615 3.218895 7.104798 5.480776 2.673693 17 O 4.870291 2.863598 5.777712 4.586420 2.639262 18 H 4.406670 4.169313 5.961897 5.148600 3.088615 19 H 4.880862 1.746522 5.263464 3.272648 1.106129 11 12 13 14 15 11 C 0.000000 12 H 2.829158 0.000000 13 H 4.708160 2.486965 0.000000 14 H 1.105461 2.651382 4.837864 0.000000 15 S 1.787786 4.353066 5.770109 2.449742 0.000000 16 O 2.673693 5.480766 7.104793 3.218892 1.443475 17 O 2.639257 4.586363 5.777682 2.863597 1.445291 18 H 1.106129 3.272672 5.263469 1.746522 2.444464 19 H 3.088623 5.148629 5.961916 4.169320 2.444464 16 17 18 19 16 O 0.000000 17 O 2.487740 0.000000 18 H 2.830160 3.579162 0.000000 19 H 2.830155 3.579164 3.157825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668456 0.7199158 0.6428280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4513860601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928678522768E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894734 0.000012194 -0.001636139 2 6 0.000514915 -0.000043229 -0.000138160 3 6 0.000217742 -0.000003908 0.001135301 4 6 0.000217801 0.000002752 0.001135241 5 6 0.000515159 0.000043221 -0.000138667 6 6 0.000894899 -0.000010916 -0.001636533 7 1 0.000028666 -0.000038477 0.000207449 8 1 0.000088691 -0.000004367 -0.000243729 9 1 0.000042717 -0.000003647 -0.000012346 10 6 0.000239057 0.000156136 0.001610319 11 6 0.000239043 -0.000157764 0.001610548 12 1 0.000042755 0.000003647 -0.000012424 13 1 0.000088711 0.000004572 -0.000243794 14 1 0.000028687 0.000038306 0.000207547 15 16 -0.001230795 0.000000073 0.000217098 16 8 0.000690466 0.000001141 -0.002646284 17 8 -0.003602670 0.000000468 0.000258706 18 1 0.000044695 -0.000103130 0.000162915 19 1 0.000044724 0.000102927 0.000162951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602670 RMS 0.000815936 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072040 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.25763 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.041541 0.696975 0.178378 2 6 0 1.869896 1.413025 -0.115402 3 6 0 0.698072 0.712525 -0.375481 4 6 0 0.697945 -0.712320 -0.376087 5 6 0 1.869639 -1.413251 -0.116584 6 6 0 3.041413 -0.697661 0.177801 7 1 0 -0.761389 2.267241 0.052988 8 1 0 3.954424 1.240917 0.418823 9 1 0 1.876802 2.501146 -0.110535 10 6 0 -0.661958 1.317979 -0.505001 11 6 0 -0.662190 -1.317422 -0.506150 12 1 0 1.876347 -2.501377 -0.112626 13 1 0 3.954194 -1.241969 0.417801 14 1 0 -0.761795 -2.267156 0.051002 15 16 0 -1.683278 0.000087 0.139250 16 8 0 -2.986956 0.000474 -0.480804 17 8 0 -1.595871 -0.000554 1.581865 18 1 0 -0.908229 -1.586151 -1.550691 19 1 0 -0.907960 1.587671 -1.549302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404204 0.000000 3 C 2.408080 1.389789 0.000000 4 C 2.790339 2.441008 1.424846 0.000000 5 C 2.431752 2.826277 2.441008 1.389788 0.000000 6 C 1.394637 2.431752 2.790339 2.408080 1.404203 7 H 4.116277 2.771588 2.175029 3.345377 4.527370 8 H 1.089514 2.158767 3.393220 3.879648 3.417250 9 H 2.166822 1.088153 2.158418 3.433160 3.914409 10 C 3.816879 2.563417 1.494334 2.447054 3.744259 11 C 4.271300 3.744260 2.447054 1.494333 2.563416 12 H 3.416405 3.914409 3.433160 2.158417 1.088153 13 H 2.156331 3.417250 3.879648 3.393220 2.158767 14 H 4.823657 4.527386 3.345385 2.175031 2.771585 15 S 4.776097 3.832269 2.538374 2.538370 3.832257 16 O 6.104294 5.071274 3.754669 3.754668 5.071270 17 O 4.895091 4.109801 3.098686 3.098674 4.109769 18 H 4.878835 4.332792 3.040597 2.173262 3.130991 19 H 4.401906 3.130982 2.173264 3.040612 4.332813 6 7 8 9 10 6 C 0.000000 7 H 4.823642 0.000000 8 H 2.156331 4.840048 0.000000 9 H 3.416405 2.653583 2.486947 0.000000 10 C 4.271298 1.105593 4.708542 2.828567 0.000000 11 C 3.816880 3.629364 5.358525 4.602658 2.635402 12 H 2.166822 5.452045 4.313421 5.002523 4.602655 13 H 1.089514 5.889343 2.482886 4.313421 5.358522 14 H 4.116283 4.534398 5.889362 5.452064 3.629367 15 S 4.776091 2.448940 5.779403 4.357966 1.787455 16 O 6.104292 3.221229 7.108500 5.481478 2.672456 17 O 4.895075 2.859496 5.805143 4.602410 2.639267 18 H 4.401905 4.176359 5.959588 5.151354 3.096464 19 H 4.878849 1.746606 5.257045 3.264872 1.106262 11 12 13 14 15 11 C 0.000000 12 H 2.828565 0.000000 13 H 4.708543 2.486947 0.000000 14 H 1.105593 2.653569 4.840052 0.000000 15 S 1.787454 4.357946 5.779393 2.448940 0.000000 16 O 2.672457 5.481471 7.108495 3.221227 1.443621 17 O 2.639263 4.602359 5.805116 2.859494 1.445261 18 H 1.106262 3.264894 5.257050 1.746606 2.443921 19 H 3.096471 5.151380 5.959605 4.176366 2.443921 16 17 18 19 16 O 0.000000 17 O 2.487916 0.000000 18 H 2.825445 3.577691 0.000000 19 H 2.825439 3.577693 3.173822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698648 0.7180861 0.6410379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3502067346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932799102288E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000844642 0.000012293 -0.001584388 2 6 0.000492076 -0.000042360 -0.000141312 3 6 0.000212626 -0.000003686 0.001093181 4 6 0.000212677 0.000002593 0.001093125 5 6 0.000492283 0.000042363 -0.000141767 6 6 0.000844782 -0.000011064 -0.001584741 7 1 0.000028327 -0.000039138 0.000203094 8 1 0.000082814 -0.000004298 -0.000235409 9 1 0.000040820 -0.000003576 -0.000012819 10 6 0.000232058 0.000152212 0.001575411 11 6 0.000232044 -0.000153774 0.001575594 12 1 0.000040851 0.000003577 -0.000012889 13 1 0.000082831 0.000004496 -0.000235467 14 1 0.000028346 0.000038970 0.000203183 15 16 -0.001169861 0.000000062 0.000218381 16 8 0.000716662 0.000001060 -0.002560359 17 8 -0.003499224 0.000000463 0.000225121 18 1 0.000042609 -0.000101075 0.000161010 19 1 0.000042637 0.000100883 0.000161050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499224 RMS 0.000790830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216422 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.50198 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.047021 0.696985 0.168119 2 6 0 1.873020 1.412883 -0.116356 3 6 0 0.699325 0.712436 -0.368429 4 6 0 0.699199 -0.712239 -0.369036 5 6 0 1.872764 -1.413109 -0.117541 6 6 0 3.046894 -0.697663 0.167539 7 1 0 -0.759207 2.264919 0.069182 8 1 0 3.961844 1.240967 0.400961 9 1 0 1.879915 2.501014 -0.111560 10 6 0 -0.660400 1.318942 -0.494725 11 6 0 -0.660632 -1.318395 -0.495873 12 1 0 1.879462 -2.501245 -0.113656 13 1 0 3.961616 -1.242005 0.399935 14 1 0 -0.759612 -2.264849 0.067202 15 16 0 -1.686020 0.000087 0.139748 16 8 0 -2.983568 0.000479 -0.493363 17 8 0 -1.612902 -0.000552 1.583131 18 1 0 -0.905129 -1.594259 -1.539056 19 1 0 -0.904858 1.595765 -1.537662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404178 0.000000 3 C 2.408277 1.389865 0.000000 4 C 2.790469 2.440870 1.424675 0.000000 5 C 2.431662 2.825993 2.440870 1.389865 0.000000 6 C 1.394648 2.431662 2.790469 2.408277 1.404178 7 H 4.117715 2.772906 2.174631 3.344017 4.526591 8 H 1.089510 2.158786 3.393425 3.879789 3.417195 9 H 2.166766 1.088163 2.158422 3.432984 3.914134 10 C 3.817219 2.563241 1.494206 2.447448 3.744769 11 C 4.271924 3.744770 2.447448 1.494206 2.563241 12 H 3.416324 3.914134 3.432984 2.158421 1.088163 13 H 2.156364 3.417195 3.879789 3.393425 2.158786 14 H 4.824220 4.526605 3.344024 2.174633 2.772903 15 S 4.784156 3.837753 2.540779 2.540775 3.837743 16 O 6.106609 5.071830 3.753158 3.753158 5.071827 17 O 4.919726 4.127677 3.108591 3.108580 4.127648 18 H 4.876857 4.334177 3.043926 2.172734 3.125733 19 H 4.397140 3.125726 2.172735 3.043939 4.334196 6 7 8 9 10 6 C 0.000000 7 H 4.824206 0.000000 8 H 2.156364 4.842197 0.000000 9 H 3.416324 2.655818 2.486930 0.000000 10 C 4.271922 1.105725 4.708872 2.827952 0.000000 11 C 3.817220 3.628931 5.359284 4.603255 2.637337 12 H 2.166766 5.450901 4.313386 5.002259 4.603253 13 H 1.089510 5.890168 2.482973 4.313386 5.359281 14 H 4.117721 4.529768 5.890185 5.450918 3.628934 15 S 4.784151 2.448148 5.788470 4.362761 1.787129 16 O 6.106608 3.223651 7.111777 5.481963 2.671227 17 O 4.919712 2.855381 5.832383 4.618396 2.639283 18 H 4.397139 4.183417 5.957314 5.154171 3.104393 19 H 4.876870 1.746691 5.250612 3.257024 1.106394 11 12 13 14 15 11 C 0.000000 12 H 2.827950 0.000000 13 H 4.708873 2.486931 0.000000 14 H 1.105724 2.655806 4.842201 0.000000 15 S 1.787128 4.362744 5.788461 2.448148 0.000000 16 O 2.671229 5.481957 7.111773 3.223650 1.443766 17 O 2.639278 4.618351 5.832359 2.855378 1.445234 18 H 1.106395 3.257044 5.250616 1.746691 2.443381 19 H 3.104399 5.154194 5.957330 4.183422 2.443381 16 17 18 19 16 O 0.000000 17 O 2.488082 0.000000 18 H 2.820739 3.576156 0.000000 19 H 2.820733 3.576158 3.190024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727753 0.7162969 0.6392896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2509998497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936794121787E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796572 0.000012396 -0.001533876 2 6 0.000469645 -0.000041500 -0.000143368 3 6 0.000207217 -0.000003451 0.001052686 4 6 0.000207261 0.000002413 0.001052627 5 6 0.000469817 0.000041511 -0.000143771 6 6 0.000796690 -0.000011209 -0.001534191 7 1 0.000027930 -0.000039776 0.000198649 8 1 0.000077201 -0.000004239 -0.000227358 9 1 0.000038940 -0.000003505 -0.000013140 10 6 0.000224982 0.000148281 0.001540187 11 6 0.000224967 -0.000149784 0.001540331 12 1 0.000038967 0.000003507 -0.000013203 13 1 0.000077215 0.000004428 -0.000227408 14 1 0.000027949 0.000039612 0.000198731 15 16 -0.001111262 0.000000051 0.000218119 16 8 0.000740001 0.000000991 -0.002475151 17 8 -0.003395406 0.000000457 0.000192019 18 1 0.000040643 -0.000098961 0.000159037 19 1 0.000040669 0.000098778 0.000159082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395406 RMS 0.000766085 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372856 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.74633 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.052356 0.696996 0.157871 2 6 0 1.876094 1.412742 -0.117351 3 6 0 0.700583 0.712347 -0.361422 4 6 0 0.700456 -0.712156 -0.362029 5 6 0 1.875839 -1.412968 -0.118539 6 6 0 3.052230 -0.697666 0.157290 7 1 0 -0.756991 2.262501 0.085551 8 1 0 3.969042 1.241017 0.383158 9 1 0 1.882977 2.500883 -0.112638 10 6 0 -0.658840 1.319907 -0.484362 11 6 0 -0.659072 -1.319370 -0.485509 12 1 0 1.882526 -2.501113 -0.114739 13 1 0 3.968816 -1.242040 0.382127 14 1 0 -0.757395 -2.262445 0.083577 15 16 0 -1.688701 0.000087 0.140260 16 8 0 -2.979962 0.000484 -0.505894 17 8 0 -1.629950 -0.000550 1.584276 18 1 0 -0.902090 -1.602467 -1.527239 19 1 0 -0.901816 1.603959 -1.525841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408472 1.389946 0.000000 4 C 2.790598 2.440734 1.424503 0.000000 5 C 2.431572 2.825710 2.440734 1.389946 0.000000 6 C 1.394662 2.431572 2.790598 2.408472 1.404148 7 H 4.119122 2.774238 2.174232 3.342614 4.525762 8 H 1.089507 2.158803 3.393629 3.879928 3.417138 9 H 2.166709 1.088173 2.158427 3.432808 3.913861 10 C 3.817520 2.563046 1.494080 2.447843 3.745268 11 C 4.272513 3.745269 2.447842 1.494079 2.563046 12 H 3.416244 3.913861 3.432808 2.158427 1.088173 13 H 2.156398 3.417138 3.879928 3.393629 2.158803 14 H 4.824730 4.525775 3.342621 2.174234 2.774236 15 S 4.792037 3.843140 2.543163 2.543159 3.843130 16 O 6.108566 5.072151 3.751537 3.751538 5.072149 17 O 4.944209 4.145513 3.118549 3.118539 4.145487 18 H 4.874912 4.335617 3.047303 2.172216 3.120454 19 H 4.392374 3.120447 2.172217 3.047315 4.335634 6 7 8 9 10 6 C 0.000000 7 H 4.824717 0.000000 8 H 2.156398 4.844316 0.000000 9 H 3.416244 2.658108 2.486915 0.000000 10 C 4.272511 1.105856 4.709151 2.827316 0.000000 11 C 3.817521 3.628429 5.360000 4.603843 2.639277 12 H 2.166709 5.449697 4.313350 5.001996 4.603842 13 H 1.089507 5.890927 2.483057 4.313350 5.359998 14 H 4.119127 4.524947 5.890943 5.449712 3.628432 15 S 4.792032 2.447365 5.797324 4.367473 1.786811 16 O 6.108565 3.226163 7.114633 5.482228 2.670009 17 O 4.944196 2.851252 5.859428 4.634365 2.639304 18 H 4.392373 4.190480 5.955077 5.157050 3.112400 19 H 4.874924 1.746778 5.244165 3.249105 1.106526 11 12 13 14 15 11 C 0.000000 12 H 2.827315 0.000000 13 H 4.709152 2.486915 0.000000 14 H 1.105856 2.658096 4.844319 0.000000 15 S 1.786810 4.367458 5.797317 2.447365 0.000000 16 O 2.670011 5.482224 7.114630 3.226163 1.443908 17 O 2.639300 4.634324 5.859406 2.851249 1.445211 18 H 1.106527 3.249123 5.244169 1.746778 2.442844 19 H 3.112405 5.157072 5.955091 4.190485 2.442844 16 17 18 19 16 O 0.000000 17 O 2.488241 0.000000 18 H 2.816052 3.574555 0.000000 19 H 2.816046 3.574557 3.206427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755814 0.7145480 0.6375828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1537992035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940665514888E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750508 0.000012389 -0.001484458 2 6 0.000447548 -0.000040647 -0.000144563 3 6 0.000201662 -0.000003081 0.001013632 4 6 0.000201699 0.000002095 0.001013579 5 6 0.000447695 0.000040667 -0.000144921 6 6 0.000750608 -0.000011244 -0.001484739 7 1 0.000027488 -0.000040389 0.000194113 8 1 0.000071839 -0.000004186 -0.000219545 9 1 0.000037090 -0.000003435 -0.000013340 10 6 0.000217864 0.000144293 0.001504668 11 6 0.000217850 -0.000145741 0.001504779 12 1 0.000037112 0.000003438 -0.000013396 13 1 0.000071850 0.000004368 -0.000219589 14 1 0.000027505 0.000040227 0.000194189 15 16 -0.001054895 0.000000041 0.000216662 16 8 0.000760640 0.000000931 -0.002390753 17 8 -0.003291653 0.000000448 0.000159638 18 1 0.000038783 -0.000096785 0.000157000 19 1 0.000038808 0.000096610 0.000157047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291653 RMS 0.000741715 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541653 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.99068 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057548 0.697008 0.147633 2 6 0 1.879116 1.412601 -0.118383 3 6 0 0.701843 0.712257 -0.354456 4 6 0 0.701717 -0.712073 -0.355063 5 6 0 1.878862 -1.412827 -0.119573 6 6 0 3.057422 -0.697670 0.147050 7 1 0 -0.754746 2.259985 0.102091 8 1 0 3.976023 1.241065 0.365407 9 1 0 1.885985 2.500752 -0.113764 10 6 0 -0.657278 1.320875 -0.473913 11 6 0 -0.657511 -1.320347 -0.475060 12 1 0 1.885536 -2.500982 -0.115870 13 1 0 3.975797 -1.242075 0.364373 14 1 0 -0.755149 -2.259943 0.100123 15 16 0 -1.691323 0.000087 0.140783 16 8 0 -2.976141 0.000489 -0.518394 17 8 0 -1.647008 -0.000548 1.585295 18 1 0 -0.899108 -1.610773 -1.515240 19 1 0 -0.898833 1.612252 -1.513837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404116 0.000000 3 C 2.408666 1.390030 0.000000 4 C 2.790726 2.440600 1.424330 0.000000 5 C 2.431482 2.825429 2.440600 1.390030 0.000000 6 C 1.394679 2.431482 2.790727 2.408666 1.404116 7 H 4.120504 2.775589 2.173832 3.341167 4.524884 8 H 1.089504 2.158818 3.393832 3.880065 3.417079 9 H 2.166651 1.088182 2.158435 3.432632 3.913590 10 C 3.817783 2.562832 1.493953 2.448238 3.745756 11 C 4.273070 3.745758 2.448238 1.493953 2.562832 12 H 3.416166 3.913590 3.432632 2.158435 1.088182 13 H 2.156433 3.417080 3.880065 3.393832 2.158818 14 H 4.825191 4.524895 3.341173 2.173834 2.775587 15 S 4.799741 3.848427 2.545523 2.545520 3.848419 16 O 6.110166 5.072237 3.749807 3.749807 5.072235 17 O 4.968531 4.163299 3.128550 3.128540 4.163276 18 H 4.873000 4.337111 3.050727 2.171708 3.115155 19 H 4.387608 3.115148 2.171709 3.050738 4.337126 6 7 8 9 10 6 C 0.000000 7 H 4.825180 0.000000 8 H 2.156433 4.846411 0.000000 9 H 3.416166 2.660456 2.486900 0.000000 10 C 4.273069 1.105988 4.709385 2.826660 0.000000 11 C 3.817783 3.627856 5.360676 4.604423 2.641222 12 H 2.166651 5.448431 4.313314 5.001735 4.604421 13 H 1.089504 5.891625 2.483140 4.313314 5.360674 14 H 4.120509 4.519928 5.891639 5.448445 3.627858 15 S 4.799737 2.446592 5.805970 4.372099 1.786499 16 O 6.110165 3.228764 7.117072 5.482273 2.668805 17 O 4.968520 2.847109 5.886273 4.650306 2.639329 18 H 4.387607 4.197543 5.952875 5.159993 3.120481 19 H 4.873011 1.746867 5.237705 3.241119 1.106658 11 12 13 14 15 11 C 0.000000 12 H 2.826660 0.000000 13 H 4.709386 2.486900 0.000000 14 H 1.105988 2.660445 4.846414 0.000000 15 S 1.786498 4.372086 5.805963 2.446592 0.000000 16 O 2.668807 5.482270 7.117070 3.228765 1.444047 17 O 2.639325 4.650270 5.886254 2.847106 1.445192 18 H 1.106658 3.241135 5.237708 1.746867 2.442312 19 H 3.120486 5.160012 5.952888 4.197548 2.442311 16 17 18 19 16 O 0.000000 17 O 2.488393 0.000000 18 H 2.811393 3.572884 0.000000 19 H 2.811387 3.572885 3.223026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782868 0.7128396 0.6359170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0586285401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944415215034E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706299 0.000012400 -0.001436066 2 6 0.000425979 -0.000039803 -0.000145022 3 6 0.000195946 -0.000002710 0.000975852 4 6 0.000195980 0.000001772 0.000975803 5 6 0.000426102 0.000039830 -0.000145340 6 6 0.000706385 -0.000011294 -0.001436318 7 1 0.000027006 -0.000040972 0.000189489 8 1 0.000066714 -0.000004138 -0.000211942 9 1 0.000035274 -0.000003367 -0.000013443 10 6 0.000210742 0.000140242 0.001468899 11 6 0.000210726 -0.000141637 0.001468983 12 1 0.000035293 0.000003371 -0.000013492 13 1 0.000066723 0.000004313 -0.000211981 14 1 0.000027023 0.000040813 0.000189559 15 16 -0.001000677 0.000000033 0.000214276 16 8 0.000778722 0.000000879 -0.002307257 17 8 -0.003188292 0.000000435 0.000128157 18 1 0.000037016 -0.000094539 0.000154896 19 1 0.000037039 0.000094371 0.000154945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188292 RMS 0.000717731 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723289 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.23503 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.062597 0.697022 0.137405 2 6 0 1.882083 1.412462 -0.119450 3 6 0 0.703104 0.712167 -0.347528 4 6 0 0.702978 -0.711989 -0.348136 5 6 0 1.881830 -1.412687 -0.120642 6 6 0 3.062471 -0.697676 0.136820 7 1 0 -0.752472 2.257367 0.118800 8 1 0 3.982788 1.241113 0.347706 9 1 0 1.888939 2.500622 -0.114932 10 6 0 -0.655717 1.321843 -0.463380 11 6 0 -0.655949 -1.321326 -0.464526 12 1 0 1.888491 -2.500852 -0.117042 13 1 0 3.982563 -1.242109 0.346668 14 1 0 -0.752874 -2.257340 0.116837 15 16 0 -1.693884 0.000087 0.141315 16 8 0 -2.972104 0.000493 -0.530859 17 8 0 -1.664071 -0.000546 1.586184 18 1 0 -0.896183 -1.619175 -1.503061 19 1 0 -0.895905 1.620640 -1.501653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408858 1.390117 0.000000 4 C 2.790854 2.440467 1.424156 0.000000 5 C 2.431392 2.825149 2.440467 1.390117 0.000000 6 C 1.394697 2.431392 2.790854 2.408858 1.404080 7 H 4.121865 2.776960 2.173432 3.339677 4.523956 8 H 1.089501 2.158832 3.394033 3.880201 3.417020 9 H 2.166592 1.088191 2.158443 3.432457 3.913320 10 C 3.818010 2.562602 1.493827 2.448634 3.746235 11 C 4.273597 3.746236 2.448634 1.493827 2.562602 12 H 3.416089 3.913320 3.432457 2.158443 1.088191 13 H 2.156468 3.417020 3.880201 3.394033 2.158832 14 H 4.825608 4.523966 3.339682 2.173433 2.776959 15 S 4.807270 3.853614 2.547857 2.547854 3.853607 16 O 6.111411 5.072085 3.747965 3.747966 5.072084 17 O 4.992689 4.181026 3.138585 3.138577 4.181006 18 H 4.871123 4.338659 3.054199 2.171210 3.109836 19 H 4.382844 3.109830 2.171211 3.054208 4.338673 6 7 8 9 10 6 C 0.000000 7 H 4.825598 0.000000 8 H 2.156468 4.848490 0.000000 9 H 3.416089 2.662866 2.486886 0.000000 10 C 4.273596 1.106119 4.709576 2.825988 0.000000 11 C 3.818011 3.627207 5.361315 4.604993 2.643170 12 H 2.166592 5.447105 4.313279 5.001475 4.604991 13 H 1.089501 5.892267 2.483222 4.313279 5.361313 14 H 4.121870 4.514707 5.892280 5.447118 3.627209 15 S 4.807266 2.445828 5.814408 4.376637 1.786194 16 O 6.111411 3.231455 7.119097 5.482096 2.667615 17 O 4.992679 2.842956 5.912914 4.666209 2.639356 18 H 4.382843 4.204600 5.950709 5.162996 3.128634 19 H 4.871132 1.746958 5.231234 3.233066 1.106788 11 12 13 14 15 11 C 0.000000 12 H 2.825987 0.000000 13 H 4.709576 2.486886 0.000000 14 H 1.106119 2.662857 4.848493 0.000000 15 S 1.786193 4.376626 5.814402 2.445828 0.000000 16 O 2.667617 5.482095 7.119095 3.231456 1.444184 17 O 2.639353 4.666177 5.912897 2.842953 1.445176 18 H 1.106788 3.233081 5.231237 1.746958 2.441784 19 H 3.128638 5.163014 5.950721 4.204604 2.441784 16 17 18 19 16 O 0.000000 17 O 2.488538 0.000000 18 H 2.806769 3.571140 0.000000 19 H 2.806763 3.571142 3.239816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808950 0.7111715 0.6342919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9655061032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000323 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948045158115E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663909 0.000012368 -0.001388615 2 6 0.000404902 -0.000038965 -0.000144893 3 6 0.000190147 -0.000002295 0.000939236 4 6 0.000190175 0.000001400 0.000939188 5 6 0.000405005 0.000038999 -0.000145174 6 6 0.000663982 -0.000011297 -0.001388840 7 1 0.000026493 -0.000041522 0.000184784 8 1 0.000061818 -0.000004095 -0.000204533 9 1 0.000033500 -0.000003300 -0.000013467 10 6 0.000203635 0.000136127 0.001432917 11 6 0.000203620 -0.000137475 0.001432977 12 1 0.000033515 0.000003303 -0.000013512 13 1 0.000061826 0.000004263 -0.000204567 14 1 0.000026509 0.000041368 0.000184850 15 16 -0.000948495 0.000000025 0.000211196 16 8 0.000794328 0.000000834 -0.002224779 17 8 -0.003085568 0.000000423 0.000097724 18 1 0.000035337 -0.000092231 0.000152728 19 1 0.000035360 0.000092069 0.000152779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085568 RMS 0.000694138 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916633 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.47938 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067504 0.697036 0.127185 2 6 0 1.884996 1.412323 -0.120548 3 6 0 0.704365 0.712076 -0.340638 4 6 0 0.704239 -0.711905 -0.341246 5 6 0 1.884744 -1.412548 -0.121743 6 6 0 3.067379 -0.697682 0.126599 7 1 0 -0.750172 2.254646 0.135672 8 1 0 3.989340 1.241160 0.330051 9 1 0 1.891835 2.500493 -0.116139 10 6 0 -0.654155 1.322813 -0.452764 11 6 0 -0.654388 -1.322305 -0.453910 12 1 0 1.891389 -2.500723 -0.118253 13 1 0 3.989117 -1.242141 0.329010 14 1 0 -0.750572 -2.254633 0.133714 15 16 0 -1.696386 0.000087 0.141857 16 8 0 -2.967854 0.000498 -0.543287 17 8 0 -1.681133 -0.000543 1.586940 18 1 0 -0.893312 -1.627669 -1.490701 19 1 0 -0.893032 1.629120 -1.489287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409049 1.390206 0.000000 4 C 2.790980 2.440336 1.423982 0.000000 5 C 2.431303 2.824871 2.440336 1.390206 0.000000 6 C 1.394718 2.431303 2.790980 2.409049 1.404042 7 H 4.123211 2.778356 2.173032 3.338141 4.522980 8 H 1.089498 2.158843 3.394233 3.880334 3.416959 9 H 2.166533 1.088201 2.158453 3.432282 3.913052 10 C 3.818205 2.562356 1.493703 2.449030 3.746703 11 C 4.274096 3.746704 2.449030 1.493703 2.562356 12 H 3.416014 3.913052 3.432282 2.158453 1.088201 13 H 2.156505 3.416959 3.880334 3.394233 2.158843 14 H 4.825982 4.522989 3.338146 2.173033 2.778355 15 S 4.814624 3.858699 2.550163 2.550161 3.858693 16 O 6.112303 5.071697 3.746011 3.746012 5.071696 17 O 5.016678 4.198687 3.148647 3.148640 4.198670 18 H 4.869278 4.340260 3.057715 2.170723 3.104499 19 H 4.378083 3.104494 2.170724 3.057724 4.340272 6 7 8 9 10 6 C 0.000000 7 H 4.825973 0.000000 8 H 2.156505 4.850558 0.000000 9 H 3.416014 2.665342 2.486873 0.000000 10 C 4.274094 1.106250 4.709726 2.825299 0.000000 11 C 3.818206 3.626480 5.361917 4.605554 2.645118 12 H 2.166533 5.445719 4.313243 5.001217 4.605553 13 H 1.089498 5.892857 2.483301 4.313243 5.361916 14 H 4.123215 4.509279 5.892868 5.445729 3.626482 15 S 4.814621 2.445075 5.822642 4.381087 1.785895 16 O 6.112303 3.234236 7.120710 5.481697 2.666442 17 O 5.016669 2.838793 5.939349 4.682068 2.639383 18 H 4.378083 4.211644 5.948580 5.166060 3.136853 19 H 4.869287 1.747050 5.224755 3.224951 1.106918 11 12 13 14 15 11 C 0.000000 12 H 2.825298 0.000000 13 H 4.709727 2.486873 0.000000 14 H 1.106250 2.665334 4.850560 0.000000 15 S 1.785895 4.381077 5.822637 2.445075 0.000000 16 O 2.666444 5.481697 7.120709 3.234236 1.444318 17 O 2.639380 4.682039 5.939334 2.838790 1.445164 18 H 1.106918 3.224964 5.224757 1.747050 2.441262 19 H 3.136857 5.166076 5.948590 4.211647 2.441262 16 17 18 19 16 O 0.000000 17 O 2.488678 0.000000 18 H 2.802186 3.569323 0.000000 19 H 2.802181 3.569325 3.256789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834087 0.7095435 0.6327071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8744434317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951557283274E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623249 0.000012343 -0.001342068 2 6 0.000384393 -0.000038136 -0.000144262 3 6 0.000184269 -0.000001871 0.000903674 4 6 0.000184293 0.000001017 0.000903633 5 6 0.000384480 0.000038175 -0.000144512 6 6 0.000623308 -0.000011306 -0.001342268 7 1 0.000025955 -0.000042040 0.000180006 8 1 0.000057141 -0.000004054 -0.000197297 9 1 0.000031769 -0.000003233 -0.000013426 10 6 0.000196558 0.000131935 0.001396782 11 6 0.000196544 -0.000133238 0.001396824 12 1 0.000031782 0.000003238 -0.000013465 13 1 0.000057147 0.000004217 -0.000197328 14 1 0.000025969 0.000041888 0.000180066 15 16 -0.000898304 0.000000018 0.000207543 16 8 0.000807625 0.000000793 -0.002143370 17 8 -0.002983673 0.000000408 0.000068410 18 1 0.000033737 -0.000089860 0.000150503 19 1 0.000033757 0.000089705 0.000150556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983673 RMS 0.000670944 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124777 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.72373 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.072271 0.697051 0.116974 2 6 0 1.887852 1.412185 -0.121677 3 6 0 0.705624 0.711986 -0.333783 4 6 0 0.705499 -0.711821 -0.334392 5 6 0 1.887600 -1.412410 -0.122873 6 6 0 3.072147 -0.697689 0.116386 7 1 0 -0.747846 2.251818 0.152703 8 1 0 3.995683 1.241206 0.312440 9 1 0 1.894673 2.500365 -0.117381 10 6 0 -0.652595 1.323781 -0.442067 11 6 0 -0.652827 -1.323284 -0.443212 12 1 0 1.894228 -2.500595 -0.119498 13 1 0 3.995461 -1.242173 0.311396 14 1 0 -0.748246 -2.251821 0.150751 15 16 0 -1.698828 0.000087 0.142405 16 8 0 -2.963391 0.000503 -0.555673 17 8 0 -1.698190 -0.000541 1.587560 18 1 0 -0.890493 -1.636251 -1.478160 19 1 0 -0.890211 1.637690 -1.476741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404002 0.000000 3 C 2.409237 1.390298 0.000000 4 C 2.791105 2.440207 1.423807 0.000000 5 C 2.431214 2.824596 2.440207 1.390298 0.000000 6 C 1.394741 2.431214 2.791105 2.409237 1.404002 7 H 4.124546 2.779779 2.172632 3.336560 4.521957 8 H 1.089496 2.158853 3.394431 3.880466 3.416897 9 H 2.166472 1.088210 2.158464 3.432109 3.912786 10 C 3.818369 2.562095 1.493579 2.449426 3.747162 11 C 4.274567 3.747162 2.449426 1.493579 2.562095 12 H 3.415940 3.912786 3.432109 2.158464 1.088210 13 H 2.156542 3.416898 3.880466 3.394431 2.158853 14 H 4.826317 4.521965 3.336564 2.172633 2.779778 15 S 4.821804 3.863681 2.552439 2.552437 3.863676 16 O 6.112843 5.071070 3.743944 3.743944 5.071070 17 O 5.040491 4.216275 3.158730 3.158723 4.216260 18 H 4.867469 4.341913 3.061275 2.170246 3.099147 19 H 4.373327 3.099142 2.170246 3.061283 4.341924 6 7 8 9 10 6 C 0.000000 7 H 4.826309 0.000000 8 H 2.156541 4.852621 0.000000 9 H 3.415940 2.667888 2.486860 0.000000 10 C 4.274566 1.106380 4.709839 2.824596 0.000000 11 C 3.818370 3.625672 5.362487 4.606106 2.647065 12 H 2.166472 5.444270 4.313207 5.000960 4.606105 13 H 1.089496 5.893397 2.483379 4.313207 5.362485 14 H 4.124549 4.503640 5.893406 5.444280 3.625674 15 S 4.821801 2.444333 5.830673 4.385445 1.785603 16 O 6.112843 3.237106 7.121915 5.481076 2.665286 17 O 5.040484 2.834623 5.965572 4.697873 2.639409 18 H 4.373327 4.218666 5.946488 5.169184 3.145135 19 H 4.867476 1.747144 5.218269 3.216776 1.107046 11 12 13 14 15 11 C 0.000000 12 H 2.824596 0.000000 13 H 4.709840 2.486860 0.000000 14 H 1.106380 2.667881 4.852623 0.000000 15 S 1.785603 4.385437 5.830668 2.444333 0.000000 16 O 2.665288 5.481076 7.121914 3.237107 1.444449 17 O 2.639406 4.697848 5.965559 2.834620 1.445155 18 H 1.107046 3.216788 5.218271 1.747144 2.440746 19 H 3.145139 5.169198 5.946497 4.218670 2.440745 16 17 18 19 16 O 0.000000 17 O 2.488811 0.000000 18 H 2.797650 3.567430 0.000000 19 H 2.797646 3.567432 3.273941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858305 0.7079555 0.6311622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7854512997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954953533703E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584231 0.000012366 -0.001296381 2 6 0.000364518 -0.000037316 -0.000143207 3 6 0.000178313 -0.000001496 0.000869097 4 6 0.000178336 0.000000680 0.000869057 5 6 0.000364591 0.000037361 -0.000143424 6 6 0.000584282 -0.000011362 -0.001296559 7 1 0.000025394 -0.000042521 0.000175160 8 1 0.000052676 -0.000004016 -0.000190230 9 1 0.000030085 -0.000003167 -0.000013333 10 6 0.000189539 0.000127702 0.001360532 11 6 0.000189523 -0.000128960 0.001360553 12 1 0.000030096 0.000003172 -0.000013368 13 1 0.000052681 0.000004173 -0.000190255 14 1 0.000025408 0.000042374 0.000175219 15 16 -0.000850036 0.000000013 0.000203454 16 8 0.000818681 0.000000755 -0.002063125 17 8 -0.002882752 0.000000395 0.000040311 18 1 0.000032207 -0.000087430 0.000148223 19 1 0.000032227 0.000087278 0.000148276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882752 RMS 0.000648152 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346550 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.96808 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076898 0.697068 0.106771 2 6 0 1.890650 1.412049 -0.122835 3 6 0 0.706882 0.711895 -0.326963 4 6 0 0.706756 -0.711737 -0.327572 5 6 0 1.890399 -1.412274 -0.124033 6 6 0 3.076773 -0.697698 0.106182 7 1 0 -0.745498 2.248883 0.169891 8 1 0 4.001818 1.241251 0.294873 9 1 0 1.897451 2.500239 -0.118655 10 6 0 -0.651036 1.324748 -0.431289 11 6 0 -0.651268 -1.324261 -0.432434 12 1 0 1.897007 -2.500468 -0.120775 13 1 0 4.001596 -1.242205 0.293826 14 1 0 -0.745896 -2.248900 0.167943 15 16 0 -1.701211 0.000087 0.142960 16 8 0 -2.958715 0.000507 -0.568015 17 8 0 -1.715238 -0.000539 1.588042 18 1 0 -0.887726 -1.644918 -1.465439 19 1 0 -0.887441 1.646344 -1.464014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409423 1.390392 0.000000 4 C 2.791228 2.440080 1.423633 0.000000 5 C 2.431125 2.824323 2.440080 1.390392 0.000000 6 C 1.394765 2.431125 2.791228 2.409423 1.403959 7 H 4.125872 2.781232 2.172233 3.334933 4.520886 8 H 1.089493 2.158861 3.394628 3.880596 3.416835 9 H 2.166411 1.088219 2.158476 3.431936 3.912522 10 C 3.818505 2.561822 1.493456 2.449822 3.747611 11 C 4.275012 3.747611 2.449822 1.493456 2.561822 12 H 3.415868 3.912522 3.431936 2.158476 1.088219 13 H 2.156579 3.416835 3.880596 3.394628 2.158861 14 H 4.826616 4.520893 3.334937 2.172234 2.781231 15 S 4.828811 3.868559 2.554684 2.554682 3.868555 16 O 6.113031 5.070205 3.741761 3.741762 5.070205 17 O 5.064127 4.233784 3.168827 3.168821 4.233770 18 H 4.865694 4.343617 3.064877 2.169779 3.093780 19 H 4.368578 3.093776 2.169780 3.064884 4.343627 6 7 8 9 10 6 C 0.000000 7 H 4.826609 0.000000 8 H 2.156579 4.854683 0.000000 9 H 3.415868 2.670508 2.486849 0.000000 10 C 4.275011 1.106510 4.709918 2.823880 0.000000 11 C 3.818505 3.624780 5.363025 4.606650 2.649009 12 H 2.166411 5.442761 4.313172 5.000707 4.606649 13 H 1.089493 5.893891 2.483456 4.313172 5.363023 14 H 4.125875 4.497783 5.893899 5.442769 3.624781 15 S 4.828809 2.443603 5.838502 4.389712 1.785318 16 O 6.113031 3.240066 7.122712 5.480230 2.664149 17 O 5.064120 2.830450 5.991581 4.713620 2.639433 18 H 4.368578 4.225662 5.944435 5.172365 3.153476 19 H 4.865701 1.747239 5.211779 3.208544 1.107173 11 12 13 14 15 11 C 0.000000 12 H 2.823880 0.000000 13 H 4.709918 2.486849 0.000000 14 H 1.106510 2.670502 4.854684 0.000000 15 S 1.785317 4.389704 5.838498 2.443603 0.000000 16 O 2.664151 5.480231 7.122712 3.240067 1.444577 17 O 2.639430 4.713598 5.991570 2.830447 1.445149 18 H 1.107173 3.208554 5.211781 1.747239 2.440236 19 H 3.153479 5.172378 5.944443 4.225665 2.440236 16 17 18 19 16 O 0.000000 17 O 2.488939 0.000000 18 H 2.793169 3.565460 0.000000 19 H 2.793164 3.565461 3.291263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881627 0.7064075 0.6296570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6985368152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000304 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958235855623E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546899 0.000012279 -0.001251508 2 6 0.000345104 -0.000036504 -0.000141826 3 6 0.000172393 -0.000001007 0.000835463 4 6 0.000172411 0.000000228 0.000835427 5 6 0.000345167 0.000036552 -0.000142016 6 6 0.000546942 -0.000011307 -0.001251666 7 1 0.000024816 -0.000042967 0.000170257 8 1 0.000048416 -0.000003980 -0.000183319 9 1 0.000028450 -0.000003102 -0.000013201 10 6 0.000182578 0.000123412 0.001324210 11 6 0.000182563 -0.000124631 0.001324220 12 1 0.000028459 0.000003107 -0.000013231 13 1 0.000048420 0.000004132 -0.000183342 14 1 0.000024829 0.000042824 0.000170313 15 16 -0.000803633 0.000000006 0.000199015 16 8 0.000827606 0.000000722 -0.001984096 17 8 -0.002782926 0.000000382 0.000013461 18 1 0.000030744 -0.000084947 0.000145892 19 1 0.000030763 0.000084802 0.000145946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782926 RMS 0.000625765 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583534 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.21243 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.081385 0.697085 0.096576 2 6 0 1.893390 1.411914 -0.124019 3 6 0 0.708136 0.711805 -0.320176 4 6 0 0.708010 -0.711653 -0.320785 5 6 0 1.893139 -1.412138 -0.125219 6 6 0 3.081261 -0.697707 0.095986 7 1 0 -0.743127 2.245836 0.187229 8 1 0 4.007746 1.241295 0.277347 9 1 0 1.900168 2.500113 -0.119959 10 6 0 -0.649478 1.325712 -0.420433 11 6 0 -0.649711 -1.325235 -0.421578 12 1 0 1.899725 -2.500342 -0.122082 13 1 0 4.007525 -1.242235 0.276298 14 1 0 -0.743524 -2.245868 0.185286 15 16 0 -1.703536 0.000087 0.143521 16 8 0 -2.953827 0.000512 -0.580311 17 8 0 -1.732273 -0.000537 1.588383 18 1 0 -0.885008 -1.653668 -1.452537 19 1 0 -0.884722 1.655081 -1.451106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409608 1.390488 0.000000 4 C 2.791350 2.439955 1.423458 0.000000 5 C 2.431037 2.824053 2.439955 1.390488 0.000000 6 C 1.394792 2.431037 2.791350 2.409608 1.403914 7 H 4.127194 2.782718 2.171836 3.333259 4.519767 8 H 1.089490 2.158867 3.394823 3.880725 3.416772 9 H 2.166350 1.088228 2.158489 3.431766 3.912262 10 C 3.818613 2.561536 1.493335 2.450217 3.748050 11 C 4.275434 3.748051 2.450217 1.493335 2.561536 12 H 3.415797 3.912262 3.431766 2.158489 1.088228 13 H 2.156617 3.416772 3.880725 3.394823 2.158867 14 H 4.826879 4.519774 3.333263 2.171837 2.782717 15 S 4.835646 3.873333 2.556896 2.556894 3.873329 16 O 6.112869 5.069100 3.739463 3.739463 5.069100 17 O 5.087579 4.251208 3.178934 3.178929 4.251195 18 H 4.863955 4.345371 3.068520 2.169323 3.088400 19 H 4.363838 3.088397 2.169324 3.068526 4.345380 6 7 8 9 10 6 C 0.000000 7 H 4.826873 0.000000 8 H 2.156617 4.856749 0.000000 9 H 3.415797 2.673205 2.486838 0.000000 10 C 4.275433 1.106639 4.709964 2.823154 0.000000 11 C 3.818614 3.623799 5.363532 4.607184 2.650947 12 H 2.166350 5.441189 4.313136 5.000456 4.607183 13 H 1.089490 5.894341 2.483530 4.313136 5.363531 14 H 4.127197 4.491704 5.894349 5.441197 3.623800 15 S 4.835644 2.442884 5.846131 4.393886 1.785039 16 O 6.112869 3.243115 7.123105 5.479161 2.663033 17 O 5.087573 2.826275 6.017373 4.729303 2.639455 18 H 4.363837 4.232623 5.942420 5.175604 3.161870 19 H 4.863961 1.747336 5.205287 3.200257 1.107299 11 12 13 14 15 11 C 0.000000 12 H 2.823154 0.000000 13 H 4.709964 2.486838 0.000000 14 H 1.106639 2.673200 4.856751 0.000000 15 S 1.785038 4.393879 5.846127 2.442884 0.000000 16 O 2.663034 5.479161 7.123105 3.243116 1.444701 17 O 2.639452 4.729283 6.017363 2.826273 1.445147 18 H 1.107299 3.200267 5.205289 1.747336 2.439733 19 H 3.161873 5.175615 5.942427 4.232625 2.439733 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 2.788746 3.563411 0.000000 19 H 2.788742 3.563412 3.308749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904073 0.7048992 0.6281912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6137063598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961406197518E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511127 0.000012218 -0.001207449 2 6 0.000326314 -0.000035700 -0.000140140 3 6 0.000166446 -0.000000548 0.000802713 4 6 0.000166462 -0.000000199 0.000802679 5 6 0.000326366 0.000035753 -0.000140303 6 6 0.000511163 -0.000011278 -0.001207588 7 1 0.000024223 -0.000043376 0.000165302 8 1 0.000044352 -0.000003945 -0.000176559 9 1 0.000026865 -0.000003038 -0.000013032 10 6 0.000175691 0.000119092 0.001287858 11 6 0.000175676 -0.000120269 0.001287856 12 1 0.000026872 0.000003043 -0.000013059 13 1 0.000044356 0.000004091 -0.000176578 14 1 0.000024236 0.000043236 0.000165356 15 16 -0.000759042 0.000000002 0.000194301 16 8 0.000834478 0.000000690 -0.001906341 17 8 -0.002684293 0.000000369 -0.000012100 18 1 0.000029344 -0.000082417 0.000143515 19 1 0.000029362 0.000082275 0.000143568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684293 RMS 0.000603784 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836501 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.45678 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.085732 0.697102 0.086389 2 6 0 1.896070 1.411781 -0.125231 3 6 0 0.709386 0.711715 -0.313423 4 6 0 0.709260 -0.711569 -0.314032 5 6 0 1.895820 -1.412005 -0.126431 6 6 0 3.085608 -0.697717 0.085798 7 1 0 -0.740734 2.242675 0.204715 8 1 0 4.013470 1.241338 0.259863 9 1 0 1.902823 2.499990 -0.121291 10 6 0 -0.647923 1.326673 -0.409500 11 6 0 -0.648156 -1.326205 -0.410645 12 1 0 1.902381 -2.500217 -0.123417 13 1 0 4.013249 -1.242264 0.258813 14 1 0 -0.741131 -2.242723 0.202776 15 16 0 -1.705801 0.000087 0.144087 16 8 0 -2.948729 0.000516 -0.592556 17 8 0 -1.749291 -0.000535 1.588581 18 1 0 -0.882341 -1.662496 -1.439455 19 1 0 -0.882052 1.663896 -1.438018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409790 1.390585 0.000000 4 C 2.791471 2.439832 1.423285 0.000000 5 C 2.430950 2.823786 2.439832 1.390585 0.000000 6 C 1.394819 2.430950 2.791471 2.409790 1.403868 7 H 4.128516 2.784239 2.171440 3.331538 4.518602 8 H 1.089488 2.158873 3.395015 3.880851 3.416708 9 H 2.166289 1.088237 2.158502 3.431596 3.912004 10 C 3.818697 2.561240 1.493215 2.450611 3.748481 11 C 4.275832 3.748482 2.450611 1.493215 2.561240 12 H 3.415727 3.912004 3.431596 2.158502 1.088237 13 H 2.156655 3.416708 3.880851 3.395015 2.158873 14 H 4.827111 4.518608 3.331541 2.171441 2.784238 15 S 4.842308 3.878000 2.559073 2.559072 3.877996 16 O 6.112358 5.067754 3.737047 3.737048 5.067755 17 O 5.110844 4.268541 3.189045 3.189041 4.268530 18 H 4.862253 4.347175 3.072202 2.168878 3.083010 19 H 4.359108 3.083007 2.168879 3.072207 4.347183 6 7 8 9 10 6 C 0.000000 7 H 4.827105 0.000000 8 H 2.156655 4.858824 0.000000 9 H 3.415727 2.675983 2.486827 0.000000 10 C 4.275831 1.106768 4.709980 2.822418 0.000000 11 C 3.818697 3.622727 5.364011 4.607709 2.652878 12 H 2.166289 5.439555 4.313101 5.000207 4.607709 13 H 1.089488 5.894751 2.483603 4.313101 5.364010 14 H 4.128518 4.485399 5.894758 5.439562 3.622728 15 S 4.842306 2.442177 5.853560 4.397966 1.784767 16 O 6.112358 3.246253 7.123094 5.477866 2.661937 17 O 5.110839 2.822102 6.042942 4.744915 2.639473 18 H 4.359107 4.239542 5.940446 5.178898 3.170314 19 H 4.862259 1.747435 5.198797 3.191920 1.107423 11 12 13 14 15 11 C 0.000000 12 H 2.822418 0.000000 13 H 4.709980 2.486827 0.000000 14 H 1.106768 2.675978 4.858826 0.000000 15 S 1.784766 4.397960 5.853557 2.442177 0.000000 16 O 2.661938 5.477867 7.123094 3.246254 1.444823 17 O 2.639470 4.744898 6.042934 2.822100 1.445149 18 H 1.107423 3.191928 5.198799 1.747435 2.439237 19 H 3.170317 5.178907 5.940452 4.239544 2.439236 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 2.784386 3.561281 0.000000 19 H 2.784383 3.561282 3.326392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925664 0.7034305 0.6267645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5309651912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964466508682E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476893 0.000012146 -0.001164183 2 6 0.000308108 -0.000034908 -0.000138198 3 6 0.000160510 -0.000000078 0.000770817 4 6 0.000160524 -0.000000635 0.000770785 5 6 0.000308152 0.000034963 -0.000138337 6 6 0.000476923 -0.000011236 -0.001164308 7 1 0.000023619 -0.000043745 0.000160303 8 1 0.000040481 -0.000003912 -0.000169944 9 1 0.000025331 -0.000002974 -0.000012836 10 6 0.000168884 0.000114744 0.001251510 11 6 0.000168869 -0.000115883 0.001251501 12 1 0.000025336 0.000002980 -0.000012858 13 1 0.000040483 0.000004053 -0.000169960 14 1 0.000023632 0.000043609 0.000160355 15 16 -0.000716215 -0.000000001 0.000189371 16 8 0.000839377 0.000000659 -0.001829911 17 8 -0.002586934 0.000000356 -0.000036346 18 1 0.000028005 -0.000079841 0.000141092 19 1 0.000028022 0.000079704 0.000141145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586934 RMS 0.000582211 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106471 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.70113 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.089941 0.697121 0.076211 2 6 0 1.898689 1.411649 -0.126467 3 6 0 0.710630 0.711626 -0.306701 4 6 0 0.710505 -0.711486 -0.307310 5 6 0 1.898440 -1.411873 -0.127669 6 6 0 3.089817 -0.697727 0.075619 7 1 0 -0.738322 2.239400 0.222344 8 1 0 4.018990 1.241381 0.242421 9 1 0 1.905416 2.499867 -0.122649 10 6 0 -0.646371 1.327628 -0.398490 11 6 0 -0.646604 -1.327171 -0.399635 12 1 0 1.904974 -2.500094 -0.124778 13 1 0 4.018770 -1.242293 0.241368 14 1 0 -0.738718 -2.239462 0.220410 15 16 0 -1.708007 0.000087 0.144657 16 8 0 -2.943420 0.000521 -0.604750 17 8 0 -1.766290 -0.000532 1.588634 18 1 0 -0.879722 -1.671399 -1.426192 19 1 0 -0.879431 1.672786 -1.424748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409969 1.390684 0.000000 4 C 2.791590 2.439711 1.423112 0.000000 5 C 2.430863 2.823522 2.439711 1.390683 0.000000 6 C 1.394848 2.430863 2.791590 2.409969 1.403820 7 H 4.129840 2.785798 2.171047 3.329769 4.517390 8 H 1.089485 2.158876 3.395206 3.880975 3.416644 9 H 2.166227 1.088245 2.158516 3.431428 3.911749 10 C 3.818757 2.560935 1.493096 2.451003 3.748903 11 C 4.276208 3.748903 2.451003 1.493096 2.560935 12 H 3.415659 3.911749 3.431428 2.158516 1.088245 13 H 2.156693 3.416644 3.880975 3.395206 2.158876 14 H 4.827312 4.517395 3.329772 2.171047 2.785797 15 S 4.848798 3.882560 2.561214 2.561213 3.882557 16 O 6.111497 5.066168 3.734513 3.734513 5.066168 17 O 5.133918 4.285779 3.199156 3.199152 4.285769 18 H 4.860589 4.349027 3.075921 2.168444 3.077612 19 H 4.354390 3.077609 2.168445 3.075925 4.349034 6 7 8 9 10 6 C 0.000000 7 H 4.827307 0.000000 8 H 2.156693 4.860912 0.000000 9 H 3.415659 2.678846 2.486818 0.000000 10 C 4.276207 1.106895 4.709968 2.821674 0.000000 11 C 3.818758 3.621560 5.364463 4.608226 2.654799 12 H 2.166227 5.437859 4.313066 4.999962 4.608225 13 H 1.089485 5.895123 2.483674 4.313066 5.364462 14 H 4.129842 4.478862 5.895128 5.437865 3.621561 15 S 4.848796 2.441484 5.860790 4.401951 1.784501 16 O 6.111497 3.249480 7.122681 5.476345 2.660863 17 O 5.133913 2.817935 6.068287 4.760453 2.639487 18 H 4.354390 4.246412 5.938513 5.182246 3.178803 19 H 4.860593 1.747535 5.192311 3.183535 1.107545 11 12 13 14 15 11 C 0.000000 12 H 2.821674 0.000000 13 H 4.709969 2.486818 0.000000 14 H 1.106895 2.678841 4.860913 0.000000 15 S 1.784501 4.401946 5.860788 2.441484 0.000000 16 O 2.660864 5.476346 7.122681 3.249480 1.444941 17 O 2.639485 4.760438 6.068279 2.817933 1.445154 18 H 1.107545 3.183543 5.192313 1.747535 2.438748 19 H 3.178806 5.182255 5.938519 4.246414 2.438747 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 2.780096 3.559070 0.000000 19 H 2.780093 3.559071 3.344185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946419 0.7020014 0.6253767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4503177718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967418737372E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444154 0.000012064 -0.001121704 2 6 0.000290490 -0.000034125 -0.000136031 3 6 0.000154600 0.000000398 0.000739744 4 6 0.000154611 -0.000001080 0.000739718 5 6 0.000290527 0.000034183 -0.000136151 6 6 0.000444179 -0.000011184 -0.001121814 7 1 0.000023005 -0.000044075 0.000155266 8 1 0.000036795 -0.000003879 -0.000163470 9 1 0.000023847 -0.000002912 -0.000012614 10 6 0.000162166 0.000110384 0.001215202 11 6 0.000162151 -0.000111485 0.001215184 12 1 0.000023852 0.000002918 -0.000012634 13 1 0.000036797 0.000004015 -0.000163484 14 1 0.000023017 0.000043943 0.000155316 15 16 -0.000675111 -0.000000007 0.000184269 16 8 0.000842378 0.000000632 -0.001754841 17 8 -0.002490919 0.000000345 -0.000059264 18 1 0.000026722 -0.000077226 0.000138628 19 1 0.000026739 0.000077093 0.000138681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490919 RMS 0.000561047 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394767 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.94548 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.094011 0.697140 0.066043 2 6 0 1.901247 1.411520 -0.127728 3 6 0 0.711869 0.711537 -0.300012 4 6 0 0.711744 -0.711403 -0.300621 5 6 0 1.900998 -1.411742 -0.128931 6 6 0 3.093887 -0.697738 0.065450 7 1 0 -0.735891 2.236006 0.240113 8 1 0 4.024309 1.241422 0.225020 9 1 0 1.907944 2.499747 -0.124033 10 6 0 -0.644822 1.328578 -0.387406 11 6 0 -0.645055 -1.328130 -0.388551 12 1 0 1.907503 -2.499973 -0.126164 13 1 0 4.024089 -1.242320 0.223965 14 1 0 -0.736286 -2.236084 0.238183 15 16 0 -1.710154 0.000087 0.145230 16 8 0 -2.937901 0.000525 -0.616888 17 8 0 -1.783264 -0.000530 1.588541 18 1 0 -0.877150 -1.680373 -1.412749 19 1 0 -0.876858 1.681747 -1.411298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403771 0.000000 3 C 2.410146 1.390783 0.000000 4 C 2.791708 2.439593 1.422941 0.000000 5 C 2.430777 2.823262 2.439592 1.390783 0.000000 6 C 1.394878 2.430777 2.791708 2.410146 1.403771 7 H 4.131169 2.787396 2.170656 3.327951 4.516131 8 H 1.089483 2.158879 3.395393 3.881097 3.416579 9 H 2.166166 1.088254 2.158531 3.431263 3.911498 10 C 3.818796 2.560621 1.492979 2.451393 3.749315 11 C 4.276563 3.749315 2.451393 1.492979 2.560621 12 H 3.415593 3.911498 3.431263 2.158531 1.088254 13 H 2.156731 3.416579 3.881097 3.395393 2.158879 14 H 4.827484 4.516135 3.327953 2.170656 2.787396 15 S 4.855116 3.887012 2.563317 2.563316 3.887009 16 O 6.110288 5.064339 3.731858 3.731859 5.064340 17 O 5.156797 4.302916 3.209262 3.209258 4.302908 18 H 4.858962 4.350928 3.079676 2.168021 3.072207 19 H 4.349688 3.072205 2.168022 3.079680 4.350934 6 7 8 9 10 6 C 0.000000 7 H 4.827480 0.000000 8 H 2.156731 4.863016 0.000000 9 H 3.415593 2.681795 2.486809 0.000000 10 C 4.276562 1.107022 4.709931 2.820925 0.000000 11 C 3.818796 3.620295 5.364889 4.608733 2.656709 12 H 2.166166 5.436100 4.313031 4.999720 4.608732 13 H 1.089483 5.895458 2.483743 4.313031 5.364888 14 H 4.131170 4.472090 5.895463 5.436105 3.620296 15 S 4.855114 2.440803 5.867823 4.405841 1.784242 16 O 6.110288 3.252794 7.121868 5.474598 2.659812 17 O 5.156793 2.813777 6.093402 4.775910 2.639497 18 H 4.349688 4.253226 5.936622 5.185648 3.187333 19 H 4.858966 1.747636 5.185833 3.175106 1.107666 11 12 13 14 15 11 C 0.000000 12 H 2.820925 0.000000 13 H 4.709931 2.486809 0.000000 14 H 1.107022 2.681791 4.863017 0.000000 15 S 1.784242 4.405837 5.867821 2.440803 0.000000 16 O 2.659813 5.474599 7.121868 3.252795 1.445056 17 O 2.639495 4.775897 6.093395 2.813776 1.445161 18 H 1.107666 3.175112 5.185834 1.747636 2.438266 19 H 3.187335 5.185655 5.936627 4.253227 2.438266 16 17 18 19 16 O 0.000000 17 O 2.489398 0.000000 18 H 2.775879 3.556776 0.000000 19 H 2.775877 3.556777 3.362121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966356 0.7006115 0.6240275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3717679339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970264828789E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412873 0.000011973 -0.001080006 2 6 0.000273457 -0.000033354 -0.000133667 3 6 0.000148726 0.000000879 0.000709477 4 6 0.000148736 -0.000001531 0.000709454 5 6 0.000273487 0.000033413 -0.000133770 6 6 0.000412894 -0.000011122 -0.001080103 7 1 0.000022383 -0.000044364 0.000150198 8 1 0.000033290 -0.000003848 -0.000157135 9 1 0.000022415 -0.000002850 -0.000012373 10 6 0.000155542 0.000106018 0.001178962 11 6 0.000155528 -0.000107083 0.001178938 12 1 0.000022419 0.000002856 -0.000012390 13 1 0.000033291 0.000003979 -0.000157147 14 1 0.000022394 0.000044236 0.000150246 15 16 -0.000635689 -0.000000010 0.000179033 16 8 0.000843553 0.000000604 -0.001681168 17 8 -0.002396305 0.000000333 -0.000080849 18 1 0.000025495 -0.000074576 0.000136124 19 1 0.000025510 0.000074447 0.000136176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396305 RMS 0.000540290 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702527 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.18983 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.097942 0.697159 0.055884 2 6 0 1.903742 1.411392 -0.129012 3 6 0 0.713100 0.711449 -0.293353 4 6 0 0.712975 -0.711321 -0.293963 5 6 0 1.903493 -1.411614 -0.130217 6 6 0 3.097819 -0.697750 0.055290 7 1 0 -0.733442 2.232491 0.258015 8 1 0 4.029428 1.241463 0.207660 9 1 0 1.910408 2.499628 -0.125441 10 6 0 -0.643277 1.329521 -0.376248 11 6 0 -0.643510 -1.329083 -0.377393 12 1 0 1.909968 -2.499853 -0.127574 13 1 0 4.029208 -1.242347 0.206604 14 1 0 -0.733835 -2.232585 0.256090 15 16 0 -1.712242 0.000087 0.145807 16 8 0 -2.932172 0.000529 -0.628968 17 8 0 -1.800212 -0.000528 1.588300 18 1 0 -0.874627 -1.689415 -1.399124 19 1 0 -0.874333 1.690775 -1.397667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403720 0.000000 3 C 2.410320 1.390883 0.000000 4 C 2.791823 2.439476 1.422771 0.000000 5 C 2.430692 2.823006 2.439476 1.390883 0.000000 6 C 1.394909 2.430692 2.791823 2.410320 1.403720 7 H 4.132506 2.789038 2.170267 3.326084 4.514826 8 H 1.089480 2.158880 3.395579 3.881217 3.416515 9 H 2.166105 1.088262 2.158546 3.431099 3.911250 10 C 3.818814 2.560299 1.492864 2.451780 3.749718 11 C 4.276897 3.749718 2.451780 1.492864 2.560299 12 H 3.415528 3.911250 3.431099 2.158546 1.088262 13 H 2.156770 3.416515 3.881217 3.395579 2.158880 14 H 4.827629 4.514829 3.326086 2.170268 2.789037 15 S 4.861262 3.891355 2.565382 2.565381 3.891353 16 O 6.108732 5.062268 3.729083 3.729083 5.062269 17 O 5.179477 4.319948 3.219359 3.219356 4.319942 18 H 4.857375 4.352875 3.083465 2.167609 3.066798 19 H 4.345003 3.066796 2.167610 3.083468 4.352880 6 7 8 9 10 6 C 0.000000 7 H 4.827626 0.000000 8 H 2.156770 4.865141 0.000000 9 H 3.415528 2.684836 2.486801 0.000000 10 C 4.276897 1.107147 4.709869 2.820170 0.000000 11 C 3.818814 3.618928 5.365290 4.609230 2.658604 12 H 2.166105 5.434278 4.312997 4.999482 4.609230 13 H 1.089480 5.895759 2.483810 4.312997 5.365290 14 H 4.132507 4.465077 5.895764 5.434282 3.618929 15 S 4.861261 2.440137 5.874658 4.409634 1.783990 16 O 6.108732 3.256196 7.120656 5.472625 2.658783 17 O 5.179474 2.809632 6.118285 4.791283 2.639503 18 H 4.345003 4.259976 5.934775 5.189101 3.195899 19 H 4.857378 1.747738 5.179365 3.166636 1.107785 11 12 13 14 15 11 C 0.000000 12 H 2.820170 0.000000 13 H 4.709869 2.486801 0.000000 14 H 1.107147 2.684832 4.865141 0.000000 15 S 1.783990 4.409631 5.874656 2.440137 0.000000 16 O 2.658785 5.472626 7.120656 3.256196 1.445167 17 O 2.639501 4.791272 6.118279 2.809630 1.445172 18 H 1.107786 3.166641 5.179366 1.747738 2.437792 19 H 3.195901 5.189107 5.934779 4.259977 2.437792 16 17 18 19 16 O 0.000000 17 O 2.489500 0.000000 18 H 2.771741 3.554399 0.000000 19 H 2.771738 3.554400 3.380191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985492 0.6992610 0.6227169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2953194253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973006722974E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383026 0.000011846 -0.001039084 2 6 0.000256983 -0.000032589 -0.000131133 3 6 0.000142913 0.000001383 0.000679994 4 6 0.000142921 -0.000002005 0.000679974 5 6 0.000257009 0.000032650 -0.000131217 6 6 0.000383043 -0.000011025 -0.001039169 7 1 0.000021754 -0.000044610 0.000145101 8 1 0.000029965 -0.000003816 -0.000150936 9 1 0.000021032 -0.000002790 -0.000012113 10 6 0.000149021 0.000101661 0.001142820 11 6 0.000149007 -0.000102689 0.001142791 12 1 0.000021035 0.000002797 -0.000012127 13 1 0.000029966 0.000003942 -0.000150946 14 1 0.000021765 0.000044486 0.000145148 15 16 -0.000597944 -0.000000013 0.000173683 16 8 0.000842985 0.000000577 -0.001608910 17 8 -0.002303140 0.000000322 -0.000101094 18 1 0.000024322 -0.000071895 0.000133583 19 1 0.000024337 0.000071769 0.000133634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303140 RMS 0.000519940 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007031077 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.43418 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.101736 0.697179 0.045734 2 6 0 1.906174 1.411266 -0.130320 3 6 0 0.714324 0.711362 -0.286726 4 6 0 0.714199 -0.711240 -0.287336 5 6 0 1.905925 -1.411487 -0.131525 6 6 0 3.101613 -0.697762 0.045140 7 1 0 -0.730975 2.228854 0.276048 8 1 0 4.034347 1.241503 0.190342 9 1 0 1.912807 2.499511 -0.126872 10 6 0 -0.641735 1.330455 -0.365018 11 6 0 -0.641969 -1.330028 -0.366164 12 1 0 1.912367 -2.499736 -0.129007 13 1 0 4.034128 -1.242373 0.189284 14 1 0 -0.731368 -2.228964 0.274127 15 16 0 -1.714271 0.000087 0.146387 16 8 0 -2.926235 0.000534 -0.640989 17 8 0 -1.817130 -0.000526 1.587909 18 1 0 -0.872150 -1.698520 -1.385319 19 1 0 -0.871854 1.699868 -1.383855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410491 1.390983 0.000000 4 C 2.791937 2.439362 1.422602 0.000000 5 C 2.430608 2.822753 2.439362 1.390983 0.000000 6 C 1.394941 2.430608 2.791937 2.410491 1.403668 7 H 4.133854 2.790724 2.169882 3.324167 4.513474 8 H 1.089478 2.158880 3.395761 3.881335 3.416450 9 H 2.166044 1.088270 2.158562 3.430937 3.911007 10 C 3.818813 2.559972 1.492750 2.452165 3.750112 11 C 4.277213 3.750113 2.452165 1.492750 2.559972 12 H 3.415464 3.911007 3.430937 2.158562 1.088270 13 H 2.156808 3.416450 3.881335 3.395761 2.158880 14 H 4.827749 4.513477 3.324168 2.169882 2.790723 15 S 4.867236 3.895589 2.567406 2.567405 3.895587 16 O 6.106828 5.059953 3.726185 3.726185 5.059954 17 O 5.201955 4.336871 3.229442 3.229440 4.336866 18 H 4.855827 4.354868 3.087287 2.167209 3.061387 19 H 4.340337 3.061385 2.167209 3.087290 4.354873 6 7 8 9 10 6 C 0.000000 7 H 4.827746 0.000000 8 H 2.156808 4.867289 0.000000 9 H 3.415464 2.687970 2.486793 0.000000 10 C 4.277213 1.107271 4.709786 2.819413 0.000000 11 C 3.818814 3.617457 5.365668 4.609718 2.660483 12 H 2.166044 5.432392 4.312963 4.999247 4.609718 13 H 1.089478 5.896028 2.483876 4.312963 5.365668 14 H 4.133855 4.457818 5.896032 5.432396 3.617458 15 S 4.867235 2.439484 5.881296 4.413330 1.783745 16 O 6.106828 3.259684 7.119046 5.470424 2.657779 17 O 5.201952 2.805503 6.142931 4.806566 2.639504 18 H 4.340337 4.266655 5.932972 5.192604 3.204497 19 H 4.855831 1.747842 5.172910 3.158128 1.107903 11 12 13 14 15 11 C 0.000000 12 H 2.819413 0.000000 13 H 4.709786 2.486793 0.000000 14 H 1.107271 2.687967 4.867290 0.000000 15 S 1.783745 4.413327 5.881295 2.439484 0.000000 16 O 2.657780 5.470425 7.119047 3.259684 1.445275 17 O 2.639503 4.806557 6.142927 2.805501 1.445186 18 H 1.107903 3.158132 5.172911 1.747842 2.437327 19 H 3.204498 5.192610 5.932975 4.266656 2.437326 16 17 18 19 16 O 0.000000 17 O 2.489598 0.000000 18 H 2.767685 3.551937 0.000000 19 H 2.767683 3.551938 3.398388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003845 0.6979495 0.6214445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2209745879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975646352126E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354547 0.000011739 -0.000998937 2 6 0.000241123 -0.000031842 -0.000128436 3 6 0.000137144 0.000001867 0.000651284 4 6 0.000137151 -0.000002463 0.000651266 5 6 0.000241145 0.000031906 -0.000128504 6 6 0.000354561 -0.000010948 -0.000999012 7 1 0.000021120 -0.000044812 0.000139985 8 1 0.000026803 -0.000003786 -0.000144873 9 1 0.000019703 -0.000002731 -0.000011839 10 6 0.000142602 0.000097316 0.001106799 11 6 0.000142588 -0.000098308 0.001106764 12 1 0.000019706 0.000002737 -0.000011851 13 1 0.000026804 0.000003907 -0.000144881 14 1 0.000021131 0.000044692 0.000140032 15 16 -0.000561765 -0.000000015 0.000168263 16 8 0.000840702 0.000000552 -0.001538108 17 8 -0.002211475 0.000000311 -0.000120012 18 1 0.000023199 -0.000069186 0.000131006 19 1 0.000023213 0.000069064 0.000131056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211475 RMS 0.000499994 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007382581 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.67853 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.105392 0.697199 0.035596 2 6 0 1.908542 1.411142 -0.131649 3 6 0 0.715539 0.711275 -0.280130 4 6 0 0.715414 -0.711160 -0.280739 5 6 0 1.908293 -1.411363 -0.132855 6 6 0 3.105269 -0.697774 0.035001 7 1 0 -0.728492 2.225092 0.294207 8 1 0 4.039068 1.241542 0.173065 9 1 0 1.915140 2.499396 -0.128325 10 6 0 -0.640199 1.331380 -0.353717 11 6 0 -0.640432 -1.330963 -0.354863 12 1 0 1.914700 -2.499620 -0.130461 13 1 0 4.038850 -1.242398 0.172006 14 1 0 -0.728884 -2.225218 0.292289 15 16 0 -1.716240 0.000087 0.146970 16 8 0 -2.920090 0.000538 -0.652946 17 8 0 -1.834013 -0.000524 1.587366 18 1 0 -0.869719 -1.707685 -1.371334 19 1 0 -0.869421 1.709019 -1.369862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410659 1.391084 0.000000 4 C 2.792049 2.439251 1.422435 0.000000 5 C 2.430526 2.822505 2.439251 1.391084 0.000000 6 C 1.394973 2.430526 2.792049 2.410659 1.403615 7 H 4.135215 2.792457 2.169500 3.322199 4.512076 8 H 1.089476 2.158879 3.395941 3.881450 3.416386 9 H 2.165983 1.088279 2.158578 3.430778 3.910767 10 C 3.818796 2.559639 1.492639 2.452546 3.750498 11 C 4.277511 3.750498 2.452546 1.492639 2.559639 12 H 3.415403 3.910767 3.430778 2.158578 1.088279 13 H 2.156847 3.416386 3.881450 3.395941 2.158879 14 H 4.827845 4.512079 3.322200 2.169501 2.792456 15 S 4.873039 3.899712 2.569388 2.569387 3.899710 16 O 6.104578 5.057395 3.723163 3.723164 5.057395 17 O 5.224226 4.353680 3.239509 3.239507 4.353675 18 H 4.854320 4.356906 3.091139 2.166819 3.055976 19 H 4.335692 3.055974 2.166820 3.091142 4.356910 6 7 8 9 10 6 C 0.000000 7 H 4.827842 0.000000 8 H 2.156847 4.869464 0.000000 9 H 3.415403 2.691201 2.486786 0.000000 10 C 4.277511 1.107394 4.709683 2.818655 0.000000 11 C 3.818796 3.615879 5.366024 4.610197 2.662344 12 H 2.165983 5.430443 4.312929 4.999016 4.610197 13 H 1.089476 5.896267 2.483940 4.312929 5.366024 14 H 4.135216 4.450311 5.896271 5.430447 3.615879 15 S 4.873038 2.438847 5.887739 4.416928 1.783506 16 O 6.104578 3.263257 7.117041 5.467995 2.656800 17 O 5.224223 2.801393 6.167338 4.821757 2.639501 18 H 4.335692 4.273255 5.931214 5.196156 3.213120 19 H 4.854323 1.747946 5.166471 3.149585 1.108018 11 12 13 14 15 11 C 0.000000 12 H 2.818655 0.000000 13 H 4.709683 2.486786 0.000000 14 H 1.107394 2.691199 4.869465 0.000000 15 S 1.783506 4.416925 5.887738 2.438847 0.000000 16 O 2.656801 5.467996 7.117042 3.263257 1.445379 17 O 2.639500 4.821749 6.167334 2.801392 1.445203 18 H 1.108018 3.149589 5.166472 1.747946 2.436869 19 H 3.213122 5.196161 5.931217 4.273256 2.436869 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 2.763717 3.549390 0.000000 19 H 2.763715 3.549391 3.416705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021432 0.6966770 0.6202102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1487363193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978185638202E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327415 0.000011629 -0.000959564 2 6 0.000225845 -0.000031110 -0.000125595 3 6 0.000131445 0.000002349 0.000623331 4 6 0.000131449 -0.000002918 0.000623313 5 6 0.000225864 0.000031174 -0.000125651 6 6 0.000327425 -0.000010866 -0.000959629 7 1 0.000020481 -0.000044969 0.000134854 8 1 0.000023805 -0.000003756 -0.000138944 9 1 0.000018424 -0.000002672 -0.000011552 10 6 0.000136293 0.000092994 0.001070922 11 6 0.000136280 -0.000093953 0.001070885 12 1 0.000018426 0.000002679 -0.000011562 13 1 0.000023806 0.000003873 -0.000138950 14 1 0.000020492 0.000044853 0.000134899 15 16 -0.000527155 -0.000000017 0.000162788 16 8 0.000836784 0.000000527 -0.001468775 17 8 -0.002121342 0.000000301 -0.000137605 18 1 0.000022125 -0.000066453 0.000128393 19 1 0.000022139 0.000066335 0.000128442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121342 RMS 0.000480450 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007758384 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.92288 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.108911 0.697220 0.025468 2 6 0 1.910844 1.411021 -0.133000 3 6 0 0.716745 0.711190 -0.273563 4 6 0 0.716620 -0.711080 -0.274173 5 6 0 1.910596 -1.411241 -0.134207 6 6 0 3.108788 -0.697787 0.024872 7 1 0 -0.725994 2.221204 0.312486 8 1 0 4.043593 1.241580 0.155830 9 1 0 1.917405 2.499283 -0.129798 10 6 0 -0.638667 1.332295 -0.342348 11 6 0 -0.638900 -1.331888 -0.343494 12 1 0 1.916966 -2.499506 -0.131936 13 1 0 4.043375 -1.242422 0.154770 14 1 0 -0.726385 -2.221345 0.310573 15 16 0 -1.718151 0.000087 0.147554 16 8 0 -2.913738 0.000542 -0.664839 17 8 0 -1.850860 -0.000521 1.586671 18 1 0 -0.867333 -1.716906 -1.357168 19 1 0 -0.867034 1.718226 -1.355689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410824 1.391185 0.000000 4 C 2.792159 2.439142 1.422270 0.000000 5 C 2.430444 2.822262 2.439142 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410824 1.403562 7 H 4.136593 2.794239 2.169122 3.320180 4.510632 8 H 1.089474 2.158877 3.396117 3.881563 3.416321 9 H 2.165923 1.088287 2.158594 3.430621 3.910532 10 C 3.818762 2.559303 1.492529 2.452923 3.750874 11 C 4.277792 3.750874 2.452923 1.492529 2.559303 12 H 3.415343 3.910532 3.430621 2.158594 1.088287 13 H 2.156885 3.416321 3.881563 3.396117 2.158877 14 H 4.827919 4.510634 3.320181 2.169123 2.794239 15 S 4.878670 3.903723 2.571328 2.571327 3.903722 16 O 6.101982 5.054592 3.720016 3.720017 5.054592 17 O 5.246287 4.370371 3.249554 3.249552 4.370367 18 H 4.852855 4.358988 3.095020 2.166442 3.050566 19 H 4.331071 3.050565 2.166442 3.095022 4.358992 6 7 8 9 10 6 C 0.000000 7 H 4.827917 0.000000 8 H 2.156885 4.871670 0.000000 9 H 3.415343 2.694532 2.486780 0.000000 10 C 4.277791 1.107516 4.709561 2.817897 0.000000 11 C 3.818762 3.614188 5.366359 4.610665 2.664184 12 H 2.165923 5.428430 4.312896 4.998789 4.610665 13 H 1.089474 5.896478 2.484001 4.312896 5.366358 14 H 4.136594 4.442550 5.896481 5.428433 3.614189 15 S 4.878670 2.438224 5.893986 4.420427 1.783275 16 O 6.101982 3.266914 7.114642 5.465338 2.655846 17 O 5.246285 2.797309 6.191502 4.836849 2.639494 18 H 4.331071 4.279770 5.929502 5.199755 3.221766 19 H 4.852857 1.748052 5.160052 3.141012 1.108131 11 12 13 14 15 11 C 0.000000 12 H 2.817897 0.000000 13 H 4.709561 2.486780 0.000000 14 H 1.107516 2.694530 4.871670 0.000000 15 S 1.783275 4.420425 5.893985 2.438224 0.000000 16 O 2.655846 5.465339 7.114642 3.266914 1.445479 17 O 2.639493 4.836843 6.191499 2.797308 1.445223 18 H 1.108131 3.141015 5.160053 1.748052 2.436420 19 H 3.221767 5.199759 5.929505 4.279771 2.436420 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 2.759840 3.546757 0.000000 19 H 2.759839 3.546758 3.435132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038270 0.6954434 0.6190138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0786068901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980626490175E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301596 0.000011508 -0.000920962 2 6 0.000211140 -0.000030391 -0.000122624 3 6 0.000125823 0.000002835 0.000596120 4 6 0.000125827 -0.000003378 0.000596103 5 6 0.000211156 0.000030456 -0.000122668 6 6 0.000301605 -0.000010772 -0.000921018 7 1 0.000019840 -0.000045079 0.000129713 8 1 0.000020967 -0.000003727 -0.000133147 9 1 0.000017196 -0.000002615 -0.000011253 10 6 0.000130096 0.000088706 0.001035213 11 6 0.000130082 -0.000089630 0.001035172 12 1 0.000017198 0.000002621 -0.000011262 13 1 0.000020967 0.000003839 -0.000133151 14 1 0.000019850 0.000044968 0.000129757 15 16 -0.000494074 -0.000000019 0.000157273 16 8 0.000831292 0.000000502 -0.001400922 17 8 -0.002032774 0.000000293 -0.000153885 18 1 0.000021100 -0.000063701 0.000125747 19 1 0.000021112 0.000063586 0.000125795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032774 RMS 0.000461306 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008160515 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.16723 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112292 0.697241 0.015351 2 6 0 1.913081 1.410902 -0.134372 3 6 0 0.717940 0.711106 -0.267027 4 6 0 0.717815 -0.711002 -0.267637 5 6 0 1.912833 -1.411121 -0.135580 6 6 0 3.112169 -0.697799 0.014755 7 1 0 -0.723482 2.217187 0.330881 8 1 0 4.047922 1.241616 0.138637 9 1 0 1.919604 2.499172 -0.131292 10 6 0 -0.637140 1.333198 -0.330910 11 6 0 -0.637374 -1.332802 -0.332057 12 1 0 1.919165 -2.499395 -0.133431 13 1 0 4.047704 -1.242445 0.137576 14 1 0 -0.723872 -2.217344 0.328972 15 16 0 -1.720003 0.000087 0.148141 16 8 0 -2.907179 0.000547 -0.676664 17 8 0 -1.867666 -0.000519 1.585822 18 1 0 -0.864993 -1.726177 -1.342821 19 1 0 -0.864691 1.727485 -1.341335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410986 1.391285 0.000000 4 C 2.792266 2.439035 1.422108 0.000000 5 C 2.430364 2.822023 2.439035 1.391285 0.000000 6 C 1.395041 2.430364 2.792266 2.410986 1.403508 7 H 4.137989 2.796073 2.168749 3.318109 4.509142 8 H 1.089472 2.158874 3.396290 3.881674 3.416258 9 H 2.165863 1.088294 2.158611 3.430467 3.910301 10 C 3.818714 2.558963 1.492421 2.453296 3.751241 11 C 4.278056 3.751241 2.453296 1.492421 2.558963 12 H 3.415285 3.910301 3.430467 2.158611 1.088294 13 H 2.156923 3.416258 3.881674 3.396290 2.158874 14 H 4.827973 4.509144 3.318110 2.168749 2.796072 15 S 4.884130 3.907622 2.573223 2.573223 3.907621 16 O 6.099041 5.051543 3.716744 3.716744 5.051544 17 O 5.268134 4.386939 3.259574 3.259572 4.386935 18 H 4.851431 4.361113 3.098929 2.166076 3.045162 19 H 4.326476 3.045161 2.166076 3.098931 4.361116 6 7 8 9 10 6 C 0.000000 7 H 4.827971 0.000000 8 H 2.156923 4.873909 0.000000 9 H 3.415285 2.697966 2.486775 0.000000 10 C 4.278055 1.107636 4.709424 2.817140 0.000000 11 C 3.818714 3.612384 5.366673 4.611124 2.666000 12 H 2.165863 5.426353 4.312864 4.998567 4.611123 13 H 1.089472 5.896663 2.484061 4.312864 5.366673 14 H 4.137990 4.434532 5.896665 5.426355 3.612384 15 S 4.884130 2.437618 5.900038 4.423827 1.783050 16 O 6.099041 3.270653 7.111850 5.462453 2.654917 17 O 5.268132 2.793252 6.215419 4.851840 2.639481 18 H 4.326476 4.286190 5.927837 5.203399 3.230427 19 H 4.851433 1.748157 5.153655 3.132412 1.108242 11 12 13 14 15 11 C 0.000000 12 H 2.817140 0.000000 13 H 4.709424 2.486775 0.000000 14 H 1.107636 2.697964 4.873910 0.000000 15 S 1.783050 4.423825 5.900037 2.437618 0.000000 16 O 2.654917 5.462453 7.111850 3.270653 1.445576 17 O 2.639480 4.851835 6.215416 2.793251 1.445245 18 H 1.108242 3.132415 5.153655 1.748157 2.435980 19 H 3.230428 5.203402 5.927840 4.286191 2.435980 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 2.756060 3.544038 0.000000 19 H 2.756059 3.544038 3.453662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054377 0.6942486 0.6178552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0105882185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982970801202E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277053 0.000011385 -0.000883127 2 6 0.000197011 -0.000029688 -0.000119534 3 6 0.000120286 0.000003315 0.000569639 4 6 0.000120289 -0.000003833 0.000569625 5 6 0.000197024 0.000029753 -0.000119569 6 6 0.000277060 -0.000010676 -0.000883177 7 1 0.000019196 -0.000045142 0.000124566 8 1 0.000018282 -0.000003698 -0.000127480 9 1 0.000016017 -0.000002559 -0.000010945 10 6 0.000124015 0.000084459 0.000999689 11 6 0.000124002 -0.000085350 0.000999647 12 1 0.000016019 0.000002565 -0.000010952 13 1 0.000018282 0.000003805 -0.000127484 14 1 0.000019205 0.000045034 0.000124609 15 16 -0.000462484 -0.000000020 0.000151734 16 8 0.000824284 0.000000478 -0.001334561 17 8 -0.001945795 0.000000284 -0.000168865 18 1 0.000020122 -0.000060933 0.000123069 19 1 0.000020133 0.000060820 0.000123115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945795 RMS 0.000442557 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008588192 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.41158 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.115536 0.697262 0.005246 2 6 0 1.915252 1.410785 -0.135765 3 6 0 0.719124 0.711023 -0.260520 4 6 0 0.718999 -0.710925 -0.261130 5 6 0 1.915004 -1.411003 -0.136973 6 6 0 3.115414 -0.697813 0.004650 7 1 0 -0.720956 2.213039 0.349387 8 1 0 4.052057 1.241653 0.121487 9 1 0 1.921734 2.499064 -0.132805 10 6 0 -0.635619 1.334089 -0.319406 11 6 0 -0.635853 -1.333702 -0.320553 12 1 0 1.921295 -2.499285 -0.134945 13 1 0 4.051839 -1.242467 0.120425 14 1 0 -0.721345 -2.213213 0.347483 15 16 0 -1.721795 0.000087 0.148728 16 8 0 -2.900414 0.000551 -0.688419 17 8 0 -1.884429 -0.000517 1.584819 18 1 0 -0.862697 -1.735496 -1.328295 19 1 0 -0.862393 1.736790 -1.326801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403454 0.000000 3 C 2.411144 1.391385 0.000000 4 C 2.792371 2.438932 1.421947 0.000000 5 C 2.430286 2.821789 2.438932 1.391385 0.000000 6 C 1.395075 2.430286 2.792371 2.411144 1.403454 7 H 4.139406 2.797959 2.168379 3.315986 4.507606 8 H 1.089469 2.158871 3.396460 3.881782 3.416194 9 H 2.165805 1.088302 2.158627 3.430315 3.910075 10 C 3.818653 2.558622 1.492316 2.453664 3.751598 11 C 4.278304 3.751598 2.453664 1.492316 2.558622 12 H 3.415228 3.910075 3.430315 2.158627 1.088302 13 H 2.156960 3.416194 3.881782 3.396460 2.158871 14 H 4.828007 4.507608 3.315987 2.168380 2.797959 15 S 4.889419 3.911408 2.575073 2.575072 3.911407 16 O 6.095756 5.048249 3.713344 3.713344 5.048250 17 O 5.289764 4.403380 3.269565 3.269563 4.403377 18 H 4.850050 4.363280 3.102863 2.165722 3.039764 19 H 4.321909 3.039763 2.165722 3.102864 4.363282 6 7 8 9 10 6 C 0.000000 7 H 4.828005 0.000000 8 H 2.156960 4.876186 0.000000 9 H 3.415228 2.701505 2.486770 0.000000 10 C 4.278304 1.107754 4.709272 2.816388 0.000000 11 C 3.818653 3.610462 5.366969 4.611572 2.667791 12 H 2.165805 5.424211 4.312832 4.998349 4.611572 13 H 1.089469 5.896822 2.484119 4.312832 5.366968 14 H 4.139407 4.426252 5.896824 5.424213 3.610462 15 S 4.889419 2.437027 5.905895 4.427127 1.782832 16 O 6.095756 3.274474 7.108666 5.459339 2.654014 17 O 5.289762 2.789228 6.239086 4.866725 2.639464 18 H 4.321908 4.292510 5.926220 5.207086 3.239101 19 H 4.850052 1.748264 5.147283 3.123788 1.108350 11 12 13 14 15 11 C 0.000000 12 H 2.816388 0.000000 13 H 4.709272 2.486770 0.000000 14 H 1.107754 2.701503 4.876186 0.000000 15 S 1.782832 4.427125 5.905895 2.437027 0.000000 16 O 2.654015 5.459340 7.108666 3.274474 1.445668 17 O 2.639464 4.866720 6.239084 2.789227 1.445270 18 H 1.108350 3.123791 5.147283 1.748264 2.435549 19 H 3.239102 5.207089 5.926222 4.292510 2.435549 16 17 18 19 16 O 0.000000 17 O 2.489946 0.000000 18 H 2.752380 3.541232 0.000000 19 H 2.752379 3.541232 3.472287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069769 0.6930924 0.6167341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9446844706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985220446032E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253753 0.000011251 -0.000846062 2 6 0.000183445 -0.000029001 -0.000116342 3 6 0.000114840 0.000003783 0.000543884 4 6 0.000114842 -0.000004276 0.000543872 5 6 0.000183457 0.000029066 -0.000116367 6 6 0.000253758 -0.000010571 -0.000846105 7 1 0.000018548 -0.000045154 0.000119432 8 1 0.000015747 -0.000003670 -0.000121942 9 1 0.000014892 -0.000002501 -0.000010626 10 6 0.000118075 0.000080306 0.000964369 11 6 0.000118062 -0.000081163 0.000964326 12 1 0.000014893 0.000002508 -0.000010632 13 1 0.000015747 0.000003773 -0.000121944 14 1 0.000018557 0.000045051 0.000119474 15 16 -0.000432355 -0.000000021 0.000146170 16 8 0.000815799 0.000000454 -0.001269718 17 8 -0.001860444 0.000000276 -0.000182498 18 1 0.000019187 -0.000058141 0.000120332 19 1 0.000019197 0.000058031 0.000120377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860444 RMS 0.000424201 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009040837 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.65594 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.118644 0.697284 -0.004846 2 6 0 1.917355 1.410671 -0.137176 3 6 0 0.720296 0.710941 -0.254042 4 6 0 0.720171 -0.710849 -0.254652 5 6 0 1.917107 -1.410889 -0.138385 6 6 0 3.118522 -0.697826 -0.005443 7 1 0 -0.718418 2.208759 0.367999 8 1 0 4.055999 1.241688 0.104378 9 1 0 1.923795 2.498958 -0.134336 10 6 0 -0.634104 1.334966 -0.307837 11 6 0 -0.634338 -1.334589 -0.308985 12 1 0 1.923357 -2.499178 -0.136477 13 1 0 4.055781 -1.242488 0.103315 14 1 0 -0.718806 -2.208949 0.366099 15 16 0 -1.723529 0.000087 0.149317 16 8 0 -2.893444 0.000555 -0.700101 17 8 0 -1.901146 -0.000515 1.583659 18 1 0 -0.860444 -1.744857 -1.313590 19 1 0 -0.860139 1.746138 -1.312089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411298 1.391484 0.000000 4 C 2.792474 2.438830 1.421790 0.000000 5 C 2.430209 2.821560 2.438830 1.391484 0.000000 6 C 1.395110 2.430209 2.792474 2.411298 1.403399 7 H 4.140847 2.799901 2.168015 3.313811 4.506025 8 H 1.089468 2.158866 3.396626 3.881887 3.416131 9 H 2.165747 1.088309 2.158644 3.430167 3.909854 10 C 3.818581 2.558280 1.492213 2.454026 3.751947 11 C 4.278537 3.751947 2.454026 1.492213 2.558280 12 H 3.415173 3.909854 3.430167 2.158644 1.088309 13 H 2.156997 3.416131 3.881887 3.396626 2.158866 14 H 4.828024 4.506027 3.313811 2.168016 2.799900 15 S 4.894536 3.915081 2.576876 2.576876 3.915080 16 O 6.092127 5.044709 3.709816 3.709816 5.044710 17 O 5.311173 4.419690 3.279523 3.279522 4.419688 18 H 4.848712 4.365486 3.106819 2.165380 3.034375 19 H 4.317371 3.034374 2.165380 3.106821 4.365488 6 7 8 9 10 6 C 0.000000 7 H 4.828022 0.000000 8 H 2.156997 4.878502 0.000000 9 H 3.415173 2.705152 2.486766 0.000000 10 C 4.278537 1.107871 4.709107 2.815640 0.000000 11 C 3.818581 3.608420 5.367246 4.612009 2.669555 12 H 2.165747 5.422005 4.312801 4.998136 4.612009 13 H 1.089468 5.896960 2.484176 4.312801 5.367246 14 H 4.140848 4.417708 5.896961 5.422007 3.608420 15 S 4.894536 2.436453 5.911559 4.430326 1.782621 16 O 6.092127 3.278374 7.105093 5.455997 2.653138 17 O 5.311172 2.785240 6.262500 4.881500 2.639443 18 H 4.317371 4.298720 5.924651 5.210815 3.247780 19 H 4.848713 1.748370 5.140939 3.115145 1.108456 11 12 13 14 15 11 C 0.000000 12 H 2.815640 0.000000 13 H 4.709107 2.486766 0.000000 14 H 1.107871 2.705151 4.878502 0.000000 15 S 1.782621 4.430325 5.911558 2.436453 0.000000 16 O 2.653138 5.455997 7.105094 3.278375 1.445757 17 O 2.639443 4.881496 6.262498 2.785240 1.445298 18 H 1.108456 3.115147 5.140940 1.748370 2.435127 19 H 3.247781 5.210817 5.924653 4.298721 2.435127 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 2.748804 3.538339 0.000000 19 H 2.748803 3.538339 3.490996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084463 0.6919746 0.6156504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8808920296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987377277094E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231661 0.000011117 -0.000809750 2 6 0.000170445 -0.000028332 -0.000113046 3 6 0.000109500 0.000004265 0.000518827 4 6 0.000109502 -0.000004735 0.000518815 5 6 0.000170454 0.000028397 -0.000113064 6 6 0.000231665 -0.000010464 -0.000809788 7 1 0.000017901 -0.000045115 0.000114290 8 1 0.000013355 -0.000003642 -0.000116532 9 1 0.000013812 -0.000002449 -0.000010302 10 6 0.000112223 0.000076161 0.000929270 11 6 0.000112210 -0.000076985 0.000929227 12 1 0.000013813 0.000002455 -0.000010306 13 1 0.000013355 0.000003740 -0.000116534 14 1 0.000017910 0.000045016 0.000114331 15 16 -0.000403638 -0.000000022 0.000140632 16 8 0.000805933 0.000000430 -0.001206364 17 8 -0.001776704 0.000000267 -0.000194928 18 1 0.000018296 -0.000055352 0.000117589 19 1 0.000018306 0.000055246 0.000117632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776704 RMS 0.000406229 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009534429 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.90029 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.121615 0.697305 -0.014927 2 6 0 1.919389 1.410560 -0.138607 3 6 0 0.721455 0.710861 -0.247592 4 6 0 0.721331 -0.710774 -0.248202 5 6 0 1.919142 -1.410776 -0.139816 6 6 0 3.121493 -0.697839 -0.015524 7 1 0 -0.715869 2.204345 0.386711 8 1 0 4.059748 1.241722 0.087312 9 1 0 1.925788 2.498854 -0.135885 10 6 0 -0.632595 1.335827 -0.296206 11 6 0 -0.632829 -1.335461 -0.297354 12 1 0 1.925349 -2.499074 -0.138027 13 1 0 4.059530 -1.242508 0.086248 14 1 0 -0.716256 -2.204551 0.384816 15 16 0 -1.725203 0.000087 0.149906 16 8 0 -2.886270 0.000559 -0.711709 17 8 0 -1.917812 -0.000512 1.582342 18 1 0 -0.858234 -1.754256 -1.298707 19 1 0 -0.857927 1.755523 -1.297197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403345 0.000000 3 C 2.411449 1.391583 0.000000 4 C 2.792575 2.438732 1.421635 0.000000 5 C 2.430133 2.821336 2.438732 1.391583 0.000000 6 C 1.395145 2.430133 2.792574 2.411449 1.403345 7 H 4.142314 2.801899 2.167657 3.311582 4.504399 8 H 1.089466 2.158861 3.396789 3.881990 3.416069 9 H 2.165690 1.088317 2.158660 3.430021 3.909638 10 C 3.818497 2.557938 1.492112 2.454383 3.752286 11 C 4.278756 3.752286 2.454383 1.492112 2.557938 12 H 3.415120 3.909638 3.430021 2.158660 1.088317 13 H 2.157034 3.416069 3.881990 3.396789 2.158861 14 H 4.828025 4.504401 3.311583 2.167657 2.801899 15 S 4.899483 3.918638 2.578631 2.578631 3.918638 16 O 6.088156 5.040923 3.706159 3.706159 5.040924 17 O 5.332358 4.435866 3.289444 3.289443 4.435864 18 H 4.847416 4.367732 3.110798 2.165049 3.028997 19 H 4.312865 3.028996 2.165050 3.110799 4.367734 6 7 8 9 10 6 C 0.000000 7 H 4.828023 0.000000 8 H 2.157034 4.880861 0.000000 9 H 3.415120 2.708910 2.486762 0.000000 10 C 4.278756 1.107986 4.708930 2.814899 0.000000 11 C 3.818497 3.606254 5.367506 4.612436 2.671289 12 H 2.165690 5.419735 4.312770 4.997928 4.612436 13 H 1.089466 5.897076 2.484230 4.312770 5.367506 14 H 4.142314 4.408896 5.897077 5.419737 3.606254 15 S 4.899482 2.435895 5.917029 4.433424 1.782417 16 O 6.088156 3.282353 7.101132 5.452426 2.652288 17 O 5.332357 2.781294 6.285657 4.896161 2.639418 18 H 4.312864 4.304814 5.923131 5.214583 3.256461 19 H 4.847418 1.748477 5.134626 3.106486 1.108559 11 12 13 14 15 11 C 0.000000 12 H 2.814899 0.000000 13 H 4.708930 2.486762 0.000000 14 H 1.107986 2.708908 4.880861 0.000000 15 S 1.782417 4.433423 5.917029 2.435895 0.000000 16 O 2.652289 5.452426 7.101133 3.282353 1.445841 17 O 2.639418 4.896158 6.285656 2.781293 1.445328 18 H 1.108559 3.106488 5.134627 1.748477 2.434714 19 H 3.256461 5.214585 5.923132 4.304814 2.434714 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.745336 3.535359 0.000000 19 H 2.745336 3.535359 3.509780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098477 0.6908953 0.6146040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8192144948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989443114655E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210741 0.000010980 -0.000774193 2 6 0.000157996 -0.000027680 -0.000109660 3 6 0.000104265 0.000004735 0.000494458 4 6 0.000104266 -0.000005182 0.000494448 5 6 0.000158004 0.000027745 -0.000109670 6 6 0.000210744 -0.000010354 -0.000774226 7 1 0.000017252 -0.000045026 0.000109156 8 1 0.000011102 -0.000003615 -0.000111249 9 1 0.000012781 -0.000002397 -0.000009970 10 6 0.000106501 0.000072087 0.000894407 11 6 0.000106490 -0.000072879 0.000894363 12 1 0.000012782 0.000002403 -0.000009973 13 1 0.000011102 0.000003709 -0.000111249 14 1 0.000017261 0.000044932 0.000109197 15 16 -0.000376296 -0.000000023 0.000135110 16 8 0.000794710 0.000000408 -0.001144515 17 8 -0.001694608 0.000000260 -0.000206110 18 1 0.000017448 -0.000052557 0.000114818 19 1 0.000017457 0.000052453 0.000114859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694608 RMS 0.000388637 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010064992 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.14464 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124451 0.697327 -0.024994 2 6 0 1.921356 1.410451 -0.140055 3 6 0 0.722601 0.710782 -0.241170 4 6 0 0.722477 -0.710701 -0.241780 5 6 0 1.921108 -1.410667 -0.141265 6 6 0 3.124328 -0.697853 -0.025592 7 1 0 -0.713309 2.199795 0.405518 8 1 0 4.063307 1.241755 0.070287 9 1 0 1.927710 2.498753 -0.137451 10 6 0 -0.631093 1.336672 -0.284512 11 6 0 -0.631327 -1.336317 -0.285661 12 1 0 1.927272 -2.498972 -0.139593 13 1 0 4.063089 -1.242527 0.069223 14 1 0 -0.713695 -2.200018 0.403627 15 16 0 -1.726818 0.000087 0.150495 16 8 0 -2.878892 0.000564 -0.723240 17 8 0 -1.934425 -0.000510 1.580868 18 1 0 -0.856066 -1.763688 -1.283646 19 1 0 -0.855757 1.764941 -1.282129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411596 1.391680 0.000000 4 C 2.792672 2.438636 1.421484 0.000000 5 C 2.430060 2.821118 2.438636 1.391680 0.000000 6 C 1.395180 2.430060 2.792672 2.411596 1.403290 7 H 4.143809 2.803957 2.167303 3.309300 4.502729 8 H 1.089464 2.158855 3.396947 3.882089 3.416008 9 H 2.165634 1.088324 2.158677 3.429879 3.909428 10 C 3.818405 2.557597 1.492013 2.454733 3.752616 11 C 4.278962 3.752616 2.454733 1.492013 2.557597 12 H 3.415069 3.909428 3.429879 2.158677 1.088324 13 H 2.157070 3.416008 3.882089 3.396947 2.158855 14 H 4.828011 4.502730 3.309301 2.167304 2.803957 15 S 4.904258 3.922081 2.580338 2.580338 3.922080 16 O 6.083843 5.036891 3.702372 3.702372 5.036891 17 O 5.353316 4.451902 3.299325 3.299324 4.451901 18 H 4.846165 4.370015 3.114795 2.164732 3.023633 19 H 4.308392 3.023632 2.164732 3.114796 4.370016 6 7 8 9 10 6 C 0.000000 7 H 4.828010 0.000000 8 H 2.157070 4.883265 0.000000 9 H 3.415069 2.712780 2.486759 0.000000 10 C 4.278962 1.108099 4.708745 2.814166 0.000000 11 C 3.818405 3.603962 5.367750 4.612852 2.672990 12 H 2.165634 5.417401 4.312741 4.997726 4.612852 13 H 1.089464 5.897173 2.484282 4.312741 5.367750 14 H 4.143809 4.399814 5.897175 5.417402 3.603962 15 S 4.904258 2.435355 5.922307 4.436420 1.782220 16 O 6.083843 3.286406 7.096786 5.448626 2.651466 17 O 5.353315 2.777393 6.308555 4.910705 2.639389 18 H 4.308392 4.310784 5.921659 5.218389 3.265136 19 H 4.846166 1.748583 5.128347 3.097815 1.108660 11 12 13 14 15 11 C 0.000000 12 H 2.814166 0.000000 13 H 4.708745 2.486759 0.000000 14 H 1.108099 2.712779 4.883265 0.000000 15 S 1.782220 4.436420 5.922306 2.435355 0.000000 16 O 2.651466 5.448627 7.096786 3.286406 1.445922 17 O 2.639389 4.910703 6.308553 2.777393 1.445360 18 H 1.108660 3.097817 5.128347 1.748583 2.434311 19 H 3.265137 5.218390 5.921661 4.310784 2.434311 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.741981 3.532292 0.000000 19 H 2.741981 3.532292 3.528630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111826 0.6898542 0.6135947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7596525092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991419768407E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190963 0.000010837 -0.000739382 2 6 0.000146093 -0.000027046 -0.000106192 3 6 0.000099144 0.000005199 0.000470765 4 6 0.000099145 -0.000005624 0.000470755 5 6 0.000146100 0.000027111 -0.000106197 6 6 0.000190964 -0.000010237 -0.000739408 7 1 0.000016604 -0.000044885 0.000104036 8 1 0.000008983 -0.000003588 -0.000106088 9 1 0.000011797 -0.000002347 -0.000009633 10 6 0.000100904 0.000068088 0.000859790 11 6 0.000100893 -0.000068848 0.000859746 12 1 0.000011797 0.000002353 -0.000009634 13 1 0.000008983 0.000003678 -0.000106089 14 1 0.000016613 0.000044795 0.000104076 15 16 -0.000350309 -0.000000023 0.000129626 16 8 0.000782192 0.000000385 -0.001084168 17 8 -0.001614156 0.000000253 -0.000216073 18 1 0.000016641 -0.000049760 0.000112017 19 1 0.000016650 0.000049659 0.000112056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614156 RMS 0.000371420 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010636146 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.38898 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127150 0.697348 -0.035048 2 6 0 1.923252 1.410346 -0.141521 3 6 0 0.723733 0.710705 -0.234775 4 6 0 0.723608 -0.710630 -0.235385 5 6 0 1.923005 -1.410561 -0.142731 6 6 0 3.127027 -0.697866 -0.035646 7 1 0 -0.710741 2.195109 0.424415 8 1 0 4.066675 1.241787 0.053305 9 1 0 1.929563 2.498655 -0.139032 10 6 0 -0.629597 1.337500 -0.272759 11 6 0 -0.629832 -1.337155 -0.273908 12 1 0 1.929124 -2.498873 -0.141175 13 1 0 4.066457 -1.242545 0.052240 14 1 0 -0.711126 -2.195349 0.422528 15 16 0 -1.728374 0.000087 0.151085 16 8 0 -2.871312 0.000568 -0.734692 17 8 0 -1.950982 -0.000508 1.579234 18 1 0 -0.853940 -1.773148 -1.268408 19 1 0 -0.853629 1.774388 -1.266883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403236 0.000000 3 C 2.411738 1.391776 0.000000 4 C 2.792767 2.438543 1.421335 0.000000 5 C 2.429988 2.820906 2.438543 1.391776 0.000000 6 C 1.395215 2.429988 2.792767 2.411738 1.403236 7 H 4.145334 2.806075 2.166956 3.306964 4.501014 8 H 1.089462 2.158849 3.397102 3.882186 3.415948 9 H 2.165579 1.088331 2.158693 3.429741 3.909223 10 C 3.818305 2.557259 1.491917 2.455076 3.752936 11 C 4.279155 3.752936 2.455076 1.491917 2.557259 12 H 3.415020 3.909223 3.429741 2.158693 1.088331 13 H 2.157106 3.415948 3.882186 3.397102 2.158849 14 H 4.827984 4.501015 3.306965 2.166957 2.806075 15 S 4.908862 3.925407 2.581994 2.581994 3.925407 16 O 6.079190 5.032611 3.698454 3.698454 5.032612 17 O 5.374043 4.467796 3.309162 3.309161 4.467795 18 H 4.844957 4.372334 3.118810 2.164426 3.018284 19 H 4.303956 3.018284 2.164426 3.118811 4.372335 6 7 8 9 10 6 C 0.000000 7 H 4.827984 0.000000 8 H 2.157106 4.885718 0.000000 9 H 3.415020 2.716765 2.486757 0.000000 10 C 4.279155 1.108209 4.708551 2.813443 0.000000 11 C 3.818305 3.601540 5.367978 4.613256 2.674656 12 H 2.165579 5.415002 4.312712 4.997528 4.613256 13 H 1.089462 5.897253 2.484333 4.312712 5.367978 14 H 4.145335 4.390458 5.897254 5.415003 3.601540 15 S 4.908862 2.434833 5.927392 4.439314 1.782030 16 O 6.079190 3.290534 7.092054 5.444598 2.650671 17 O 5.374042 2.773543 6.331189 4.925128 2.639356 18 H 4.303956 4.316622 5.920237 5.222229 3.273802 19 H 4.844957 1.748689 5.122104 3.089137 1.108758 11 12 13 14 15 11 C 0.000000 12 H 2.813443 0.000000 13 H 4.708551 2.486757 0.000000 14 H 1.108209 2.716764 4.885719 0.000000 15 S 1.782030 4.439314 5.927391 2.434833 0.000000 16 O 2.650671 5.444599 7.092054 3.290534 1.445998 17 O 2.639356 4.925126 6.331188 2.773543 1.445394 18 H 1.108758 3.089138 5.122105 1.748689 2.433918 19 H 3.273803 5.222231 5.920238 4.316622 2.433918 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.738743 3.529139 0.000000 19 H 2.738742 3.529139 3.547536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124527 0.6888513 0.6126223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7022062359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993309008529E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172300 0.000010673 -0.000705305 2 6 0.000134709 -0.000026431 -0.000102660 3 6 0.000094153 0.000005678 0.000447731 4 6 0.000094154 -0.000006082 0.000447720 5 6 0.000134716 0.000026495 -0.000102649 6 6 0.000172299 -0.000010098 -0.000705319 7 1 0.000015957 -0.000044692 0.000098933 8 1 0.000006993 -0.000003562 -0.000101053 9 1 0.000010860 -0.000002298 -0.000009292 10 6 0.000095423 0.000064159 0.000825436 11 6 0.000095412 -0.000064887 0.000825390 12 1 0.000010860 0.000002304 -0.000009289 13 1 0.000006993 0.000003648 -0.000101050 14 1 0.000015964 0.000044603 0.000098970 15 16 -0.000325641 -0.000000022 0.000124179 16 8 0.000768447 0.000000368 -0.001025300 17 8 -0.001535354 0.000000240 -0.000224853 18 1 0.000015874 -0.000046964 0.000109186 19 1 0.000015882 0.000046869 0.000109226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535354 RMS 0.000354570 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011253534 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.63333 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.129713 0.697370 -0.045089 2 6 0 1.925079 1.410243 -0.143004 3 6 0 0.724850 0.710630 -0.228406 4 6 0 0.724725 -0.710560 -0.229016 5 6 0 1.924832 -1.410457 -0.144214 6 6 0 3.129591 -0.697879 -0.045687 7 1 0 -0.708164 2.190285 0.443395 8 1 0 4.069854 1.241818 0.036363 9 1 0 1.931344 2.498560 -0.140629 10 6 0 -0.628109 1.338310 -0.260948 11 6 0 -0.628344 -1.337975 -0.262098 12 1 0 1.930906 -2.498776 -0.142772 13 1 0 4.069636 -1.242563 0.035299 14 1 0 -0.708549 -2.190541 0.441512 15 16 0 -1.729871 0.000086 0.151674 16 8 0 -2.863531 0.000572 -0.746063 17 8 0 -1.967480 -0.000506 1.577441 18 1 0 -0.851854 -1.782632 -1.252995 19 1 0 -0.851542 1.783858 -1.251462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411877 1.391870 0.000000 4 C 2.792860 2.438453 1.421190 0.000000 5 C 2.429918 2.820700 2.438453 1.391870 0.000000 6 C 1.395249 2.429918 2.792860 2.411877 1.403182 7 H 4.146892 2.808255 2.166616 3.304574 4.499255 8 H 1.089460 2.158842 3.397252 3.882280 3.415889 9 H 2.165526 1.088337 2.158709 3.429605 3.909024 10 C 3.818197 2.556923 1.491824 2.455412 3.753246 11 C 4.279336 3.753246 2.455412 1.491824 2.556923 12 H 3.414972 3.909024 3.429605 2.158709 1.088337 13 H 2.157141 3.415889 3.882280 3.397252 2.158842 14 H 4.827946 4.499256 3.304575 2.166616 2.808255 15 S 4.913296 3.928617 2.583599 2.583599 3.928617 16 O 6.074198 5.028085 3.694405 3.694405 5.028086 17 O 5.394536 4.483543 3.318951 3.318951 4.483542 18 H 4.843792 4.374687 3.122840 2.164133 3.012954 19 H 4.299556 3.012954 2.164133 3.122841 4.374688 6 7 8 9 10 6 C 0.000000 7 H 4.827946 0.000000 8 H 2.157141 4.888223 0.000000 9 H 3.414972 2.720868 2.486755 0.000000 10 C 4.279336 1.108318 4.708351 2.812732 0.000000 11 C 3.818197 3.598987 5.368192 4.613649 2.676285 12 H 2.165526 5.412539 4.312684 4.997337 4.613649 13 H 1.089460 5.897318 2.484381 4.312684 5.368191 14 H 4.146893 4.380827 5.897319 5.412540 3.598987 15 S 4.913296 2.434328 5.932285 4.442106 1.781846 16 O 6.074198 3.294732 7.086940 5.440342 2.649904 17 O 5.394535 2.769748 6.353558 4.939425 2.639321 18 H 4.299556 4.322320 5.918864 5.226103 3.282453 19 H 4.843793 1.748794 5.115901 3.080455 1.108853 11 12 13 14 15 11 C 0.000000 12 H 2.812732 0.000000 13 H 4.708351 2.486755 0.000000 14 H 1.108318 2.720867 4.888223 0.000000 15 S 1.781846 4.442105 5.932285 2.434328 0.000000 16 O 2.649904 5.440343 7.086940 3.294732 1.446070 17 O 2.639320 4.939423 6.353557 2.769747 1.445431 18 H 1.108853 3.080456 5.115901 1.748794 2.433535 19 H 3.282453 5.226104 5.918866 4.322321 2.433535 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.735625 3.525899 0.000000 19 H 2.735624 3.525899 3.566490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136598 0.6878864 0.6116868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6468762885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995112571805E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154681 0.000010558 -0.000671952 2 6 0.000123909 -0.000025838 -0.000099043 3 6 0.000089263 0.000006099 0.000425328 4 6 0.000089262 -0.000006479 0.000425322 5 6 0.000123915 0.000025901 -0.000099032 6 6 0.000154681 -0.000010009 -0.000671974 7 1 0.000015308 -0.000044440 0.000093848 8 1 0.000005128 -0.000003537 -0.000096131 9 1 0.000009966 -0.000002250 -0.000008942 10 6 0.000090076 0.000060332 0.000791354 11 6 0.000090066 -0.000061029 0.000791307 12 1 0.000009967 0.000002256 -0.000008944 13 1 0.000005129 0.000003619 -0.000096131 14 1 0.000015318 0.000044359 0.000093891 15 16 -0.000302283 -0.000000025 0.000118757 16 8 0.000753519 0.000000346 -0.000967911 17 8 -0.001458199 0.000000237 -0.000232434 18 1 0.000015142 -0.000044175 0.000106327 19 1 0.000015151 0.000044076 0.000106362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458199 RMS 0.000338081 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011918267 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.87768 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.132142 0.697391 -0.055116 2 6 0 1.926835 1.410144 -0.144503 3 6 0 0.725951 0.710556 -0.222064 4 6 0 0.725826 -0.710493 -0.222674 5 6 0 1.926588 -1.410357 -0.145712 6 6 0 3.132019 -0.697893 -0.055715 7 1 0 -0.705581 2.185322 0.462452 8 1 0 4.072846 1.241849 0.019464 9 1 0 1.933054 2.498467 -0.142240 10 6 0 -0.626629 1.339099 -0.249080 11 6 0 -0.626864 -1.338775 -0.250231 12 1 0 1.932616 -2.498683 -0.144383 13 1 0 4.072628 -1.242579 0.018399 14 1 0 -0.705964 -2.185595 0.460574 15 16 0 -1.731308 0.000086 0.152263 16 8 0 -2.855550 0.000576 -0.757349 17 8 0 -1.983916 -0.000503 1.575488 18 1 0 -0.849808 -1.792134 -1.237408 19 1 0 -0.849494 1.793346 -1.235867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403129 0.000000 3 C 2.412011 1.391963 0.000000 4 C 2.792949 2.438366 1.421049 0.000000 5 C 2.429850 2.820500 2.438366 1.391963 0.000000 6 C 1.395284 2.429850 2.792949 2.412011 1.403129 7 H 4.148485 2.810500 2.166282 3.302130 4.497453 8 H 1.089459 2.158835 3.397398 3.882371 3.415831 9 H 2.165474 1.088344 2.158725 3.429474 3.908831 10 C 3.818085 2.556592 1.491734 2.455740 3.753546 11 C 4.279505 3.753546 2.455740 1.491734 2.556592 12 H 3.414926 3.908831 3.429474 2.158725 1.088344 13 H 2.157175 3.415831 3.882371 3.397398 2.158835 14 H 4.827899 4.497453 3.302131 2.166282 2.810500 15 S 4.917559 3.931710 2.585152 2.585152 3.931710 16 O 6.068866 5.023313 3.690224 3.690224 5.023313 17 O 5.414792 4.499140 3.328690 3.328689 4.499139 18 H 4.842672 4.377073 3.126883 2.163853 3.007645 19 H 4.295197 3.007645 2.163853 3.126884 4.377074 6 7 8 9 10 6 C 0.000000 7 H 4.827898 0.000000 8 H 2.157175 4.890781 0.000000 9 H 3.414926 2.725089 2.486754 0.000000 10 C 4.279505 1.108424 4.708146 2.812033 0.000000 11 C 3.818085 3.596300 5.368391 4.614030 2.677874 12 H 2.165474 5.410012 4.312656 4.997151 4.614030 13 H 1.089459 5.897369 2.484428 4.312656 5.368391 14 H 4.148485 4.370917 5.897370 5.410013 3.596300 15 S 4.917559 2.433842 5.936987 4.444794 1.781670 16 O 6.068867 3.299000 7.081445 5.435858 2.649164 17 O 5.414791 2.766012 6.375657 4.953594 2.639282 18 H 4.295197 4.327872 5.917542 5.230007 3.291082 19 H 4.842673 1.748898 5.109739 3.071774 1.108945 11 12 13 14 15 11 C 0.000000 12 H 2.812033 0.000000 13 H 4.708146 2.486754 0.000000 14 H 1.108424 2.725088 4.890781 0.000000 15 S 1.781670 4.444794 5.936987 2.433842 0.000000 16 O 2.649165 5.435859 7.081446 3.299000 1.446138 17 O 2.639282 4.953593 6.375657 2.766011 1.445469 18 H 1.108945 3.071775 5.109740 1.748898 2.433163 19 H 3.291082 5.230008 5.917542 4.327873 2.433163 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.732630 3.522573 0.000000 19 H 2.732629 3.522573 3.585480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148055 0.6869593 0.6107880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5936627171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996832158492E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138098 0.000010442 -0.000639314 2 6 0.000113624 -0.000025265 -0.000095365 3 6 0.000084493 0.000006505 0.000403540 4 6 0.000084493 -0.000006869 0.000403533 5 6 0.000113629 0.000025326 -0.000095362 6 6 0.000138099 -0.000009917 -0.000639334 7 1 0.000014664 -0.000044135 0.000088796 8 1 0.000003384 -0.000003512 -0.000091330 9 1 0.000009121 -0.000002204 -0.000008593 10 6 0.000084851 0.000056603 0.000757547 11 6 0.000084841 -0.000057272 0.000757510 12 1 0.000009121 0.000002210 -0.000008594 13 1 0.000003384 0.000003591 -0.000091329 14 1 0.000014672 0.000044058 0.000088833 15 16 -0.000280171 -0.000000023 0.000113364 16 8 0.000737436 0.000000318 -0.000912003 17 8 -0.001382691 0.000000237 -0.000238810 18 1 0.000014472 -0.000041386 0.000103439 19 1 0.000014479 0.000041295 0.000103472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382691 RMS 0.000321943 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012636024 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.12203 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.134435 0.697412 -0.065130 2 6 0 1.928520 1.410047 -0.146016 3 6 0 0.727036 0.710485 -0.215746 4 6 0 0.726912 -0.710427 -0.216356 5 6 0 1.928273 -1.410259 -0.147226 6 6 0 3.134313 -0.697906 -0.065728 7 1 0 -0.702992 2.180219 0.481581 8 1 0 4.075650 1.241878 0.002605 9 1 0 1.934693 2.498378 -0.143864 10 6 0 -0.625157 1.339868 -0.237158 11 6 0 -0.625392 -1.339554 -0.238309 12 1 0 1.934255 -2.498592 -0.146008 13 1 0 4.075432 -1.242594 0.001540 14 1 0 -0.703375 -2.180509 0.479707 15 16 0 -1.732687 0.000086 0.152851 16 8 0 -2.847370 0.000580 -0.768550 17 8 0 -2.000286 -0.000501 1.573374 18 1 0 -0.847801 -1.801649 -1.221648 19 1 0 -0.847486 1.802847 -1.220100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412141 1.392054 0.000000 4 C 2.793036 2.438282 1.420912 0.000000 5 C 2.429784 2.820307 2.438282 1.392054 0.000000 6 C 1.395318 2.429784 2.793036 2.412141 1.403076 7 H 4.150115 2.812810 2.165956 3.299632 4.495607 8 H 1.089457 2.158828 3.397539 3.882459 3.415774 9 H 2.165423 1.088350 2.158741 3.429347 3.908644 10 C 3.817967 2.556266 1.491646 2.456060 3.753837 11 C 4.279664 3.753837 2.456060 1.491646 2.556266 12 H 3.414882 3.908644 3.429347 2.158741 1.088350 13 H 2.157208 3.415774 3.882459 3.397539 2.158828 14 H 4.827842 4.495608 3.299633 2.165956 2.812809 15 S 4.921652 3.934685 2.586652 2.586652 3.934685 16 O 6.063198 5.018294 3.685911 3.685911 5.018294 17 O 5.434808 4.514583 3.338373 3.338373 4.514582 18 H 4.841596 4.379491 3.130937 2.163585 3.002358 19 H 4.290878 3.002358 2.163585 3.130938 4.379491 6 7 8 9 10 6 C 0.000000 7 H 4.827842 0.000000 8 H 2.157208 4.893396 0.000000 9 H 3.414882 2.729430 2.486753 0.000000 10 C 4.279664 1.108528 4.707937 2.811348 0.000000 11 C 3.817967 3.593475 5.368578 4.614399 2.679422 12 H 2.165423 5.407422 4.312630 4.996971 4.614399 13 H 1.089457 5.897409 2.484473 4.312630 5.368577 14 H 4.150115 4.360728 5.897409 5.407423 3.593475 15 S 4.921652 2.433375 5.941498 4.447379 1.781501 16 O 6.063198 3.303333 7.075571 5.431147 2.648453 17 O 5.434807 2.762340 6.397485 4.967631 2.639241 18 H 4.290878 4.333270 5.916268 5.233940 3.299685 19 H 4.841596 1.749001 5.103622 3.063097 1.109033 11 12 13 14 15 11 C 0.000000 12 H 2.811348 0.000000 13 H 4.707937 2.486753 0.000000 14 H 1.108528 2.729430 4.893396 0.000000 15 S 1.781501 4.447378 5.941498 2.433375 0.000000 16 O 2.648453 5.431147 7.075572 3.303333 1.446201 17 O 2.639241 4.967630 6.397484 2.762340 1.445508 18 H 1.109033 3.063098 5.103622 1.749001 2.432801 19 H 3.299685 5.233941 5.916269 4.333271 2.432801 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.729763 3.519163 0.000000 19 H 2.729762 3.519163 3.604496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158913 0.6860701 0.6099258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5425657582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998469429543E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122565 0.000010255 -0.000607369 2 6 0.000103783 -0.000024711 -0.000091656 3 6 0.000079897 0.000006982 0.000382374 4 6 0.000079897 -0.000007327 0.000382363 5 6 0.000103788 0.000024771 -0.000091639 6 6 0.000122564 -0.000009756 -0.000607377 7 1 0.000014021 -0.000043775 0.000083766 8 1 0.000001755 -0.000003489 -0.000086646 9 1 0.000008319 -0.000002161 -0.000008243 10 6 0.000079741 0.000052946 0.000724032 11 6 0.000079732 -0.000053583 0.000723990 12 1 0.000008319 0.000002167 -0.000008240 13 1 0.000001755 0.000003563 -0.000086641 14 1 0.000014028 0.000043700 0.000083802 15 16 -0.000259219 -0.000000022 0.000108024 16 8 0.000720243 0.000000303 -0.000857545 17 8 -0.001308825 0.000000222 -0.000244075 18 1 0.000013815 -0.000038619 0.000100523 19 1 0.000013820 0.000038531 0.000100556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308825 RMS 0.000306148 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013417397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.36638 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.136594 0.697433 -0.075129 2 6 0 1.930133 1.409954 -0.147544 3 6 0 0.728104 0.710416 -0.209453 4 6 0 0.727980 -0.710363 -0.210063 5 6 0 1.929886 -1.410165 -0.148754 6 6 0 3.136471 -0.697918 -0.075727 7 1 0 -0.700399 2.174975 0.500776 8 1 0 4.078268 1.241907 -0.014213 9 1 0 1.936260 2.498291 -0.145501 10 6 0 -0.623693 1.340615 -0.225183 11 6 0 -0.623928 -1.340311 -0.226335 12 1 0 1.935822 -2.498505 -0.147645 13 1 0 4.078050 -1.242609 -0.015278 14 1 0 -0.700781 -2.175282 0.498907 15 16 0 -1.734007 0.000086 0.153438 16 8 0 -2.838992 0.000584 -0.779663 17 8 0 -2.016587 -0.000498 1.571098 18 1 0 -0.845832 -1.811173 -1.205718 19 1 0 -0.845515 1.812356 -1.204161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412267 1.392142 0.000000 4 C 2.793120 2.438201 1.420779 0.000000 5 C 2.429720 2.820120 2.438201 1.392142 0.000000 6 C 1.395352 2.429720 2.793120 2.412267 1.403024 7 H 4.151784 2.815186 2.165637 3.297080 4.493720 8 H 1.089455 2.158820 3.397676 3.882544 3.415719 9 H 2.165374 1.088356 2.158756 3.429223 3.908463 10 C 3.817846 2.555946 1.491561 2.456370 3.754117 11 C 4.279811 3.754117 2.456370 1.491561 2.555946 12 H 3.414840 3.908463 3.429223 2.158756 1.088356 13 H 2.157241 3.415719 3.882544 3.397676 2.158820 14 H 4.827779 4.493721 3.297080 2.165637 2.815186 15 S 4.925574 3.937542 2.588097 2.588097 3.937542 16 O 6.057193 5.013028 3.681464 3.681464 5.013029 17 O 5.454581 4.529869 3.347999 3.347998 4.529868 18 H 4.840563 4.381937 3.135000 2.163330 2.997097 19 H 4.286602 2.997096 2.163330 3.135001 4.381938 6 7 8 9 10 6 C 0.000000 7 H 4.827779 0.000000 8 H 2.157241 4.896069 0.000000 9 H 3.414840 2.733894 2.486753 0.000000 10 C 4.279811 1.108629 4.707726 2.810680 0.000000 11 C 3.817846 3.590512 5.368751 4.614755 2.680926 12 H 2.165374 5.404769 4.312605 4.996797 4.614755 13 H 1.089455 5.897438 2.484516 4.312605 5.368751 14 H 4.151784 4.350258 5.897438 5.404769 3.590512 15 S 4.925574 2.432927 5.945819 4.449859 1.781339 16 O 6.057194 3.307731 7.069320 5.426208 2.647769 17 O 5.454580 2.758737 6.419038 4.981533 2.639198 18 H 4.286602 4.338507 5.915044 5.237898 3.308256 19 H 4.840564 1.749103 5.097551 3.054429 1.109119 11 12 13 14 15 11 C 0.000000 12 H 2.810680 0.000000 13 H 4.707726 2.486753 0.000000 14 H 1.108629 2.733893 4.896069 0.000000 15 S 1.781339 4.449859 5.945819 2.432927 0.000000 16 O 2.647769 5.426209 7.069320 3.307731 1.446261 17 O 2.639198 4.981531 6.419037 2.758737 1.445550 18 H 1.109119 3.054430 5.097551 1.749103 2.432451 19 H 3.308256 5.237899 5.915044 4.338508 2.432451 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.727026 3.515668 0.000000 19 H 2.727026 3.515668 3.623529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169189 0.6852185 0.6091000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4935842955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100002600337 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107952 0.000010163 -0.000576100 2 6 0.000094549 -0.000024180 -0.000087865 3 6 0.000075394 0.000007347 0.000361770 4 6 0.000075392 -0.000007670 0.000361766 5 6 0.000094554 0.000024238 -0.000087854 6 6 0.000107952 -0.000009688 -0.000576123 7 1 0.000013379 -0.000043355 0.000078769 8 1 0.000000239 -0.000003465 -0.000082073 9 1 0.000007559 -0.000002119 -0.000007884 10 6 0.000074767 0.000049428 0.000690799 11 6 0.000074758 -0.000050034 0.000690761 12 1 0.000007560 0.000002124 -0.000007887 13 1 0.000000240 0.000003535 -0.000082074 14 1 0.000013388 0.000043288 0.000078810 15 16 -0.000239489 -0.000000024 0.000102766 16 8 0.000702000 0.000000279 -0.000804535 17 8 -0.001236571 0.000000224 -0.000248227 18 1 0.000013183 -0.000035862 0.000097576 19 1 0.000013191 0.000035772 0.000097605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236571 RMS 0.000290688 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014260545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.61073 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.138618 0.697454 -0.085114 2 6 0 1.931673 1.409865 -0.149086 3 6 0 0.729155 0.710348 -0.203183 4 6 0 0.729031 -0.710301 -0.203793 5 6 0 1.931426 -1.410075 -0.150296 6 6 0 3.138495 -0.697931 -0.085713 7 1 0 -0.697803 2.169591 0.520029 8 1 0 4.080702 1.241934 -0.030992 9 1 0 1.937754 2.498208 -0.147150 10 6 0 -0.622237 1.341338 -0.213157 11 6 0 -0.622472 -1.341045 -0.214309 12 1 0 1.937316 -2.498420 -0.149294 13 1 0 4.080484 -1.242622 -0.032057 14 1 0 -0.698183 -2.169914 0.518166 15 16 0 -1.735267 0.000086 0.154023 16 8 0 -2.830418 0.000588 -0.790686 17 8 0 -2.032818 -0.000496 1.568661 18 1 0 -0.843900 -1.820699 -1.189618 19 1 0 -0.843581 1.821868 -1.188054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.412388 1.392228 0.000000 4 C 2.793200 2.438123 1.420650 0.000000 5 C 2.429658 2.819940 2.438123 1.392228 0.000000 6 C 1.395385 2.429658 2.793200 2.412388 1.402974 7 H 4.153493 2.817631 2.165326 3.294473 4.491791 8 H 1.089454 2.158812 3.397808 3.882625 3.415665 9 H 2.165326 1.088362 2.158771 3.429104 3.908289 10 C 3.817723 2.555633 1.491479 2.456672 3.754387 11 C 4.279949 3.754387 2.456672 1.491479 2.555633 12 H 3.414800 3.908289 3.429104 2.158771 1.088362 13 H 2.157272 3.415665 3.882625 3.397808 2.158812 14 H 4.827711 4.491791 3.294473 2.165326 2.817631 15 S 4.929326 3.940280 2.589488 2.589488 3.940279 16 O 6.050854 5.007517 3.676884 3.676884 5.007517 17 O 5.474107 4.544993 3.357563 3.357562 4.544992 18 H 4.839574 4.384411 3.139070 2.163087 2.991862 19 H 4.282370 2.991862 2.163087 3.139070 4.384412 6 7 8 9 10 6 C 0.000000 7 H 4.827710 0.000000 8 H 2.157272 4.898804 0.000000 9 H 3.414800 2.738481 2.486753 0.000000 10 C 4.279949 1.108727 4.707515 2.810029 0.000000 11 C 3.817723 3.587408 5.368913 4.615099 2.682384 12 H 2.165326 5.402053 4.312580 4.996629 4.615099 13 H 1.089454 5.897459 2.484557 4.312580 5.368913 14 H 4.153493 4.339505 5.897459 5.402053 3.587408 15 S 4.929326 2.432497 5.949950 4.452236 1.781183 16 O 6.050854 3.312189 7.062694 5.421043 2.647114 17 O 5.474107 2.755207 6.440314 4.995295 2.639154 18 H 4.282370 4.343576 5.913869 5.241880 3.316789 19 H 4.839574 1.749203 5.091530 3.045775 1.109201 11 12 13 14 15 11 C 0.000000 12 H 2.810029 0.000000 13 H 4.707515 2.486753 0.000000 14 H 1.108727 2.738481 4.898804 0.000000 15 S 1.781183 4.452236 5.949950 2.432497 0.000000 16 O 2.647114 5.421043 7.062694 3.312189 1.446316 17 O 2.639154 4.995294 6.440313 2.755207 1.445592 18 H 1.109201 3.045775 5.091530 1.749203 2.432111 19 H 3.316789 5.241880 5.913869 4.343576 2.432111 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.724424 3.512089 0.000000 19 H 2.724423 3.512089 3.642568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178898 0.6844045 0.6083106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4467186706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150345345 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094322 0.000010009 -0.000545508 2 6 0.000085746 -0.000023669 -0.000084057 3 6 0.000071051 0.000007768 0.000341755 4 6 0.000071051 -0.000008077 0.000341743 5 6 0.000085749 0.000023726 -0.000084049 6 6 0.000094321 -0.000009557 -0.000545520 7 1 0.000012742 -0.000042880 0.000073810 8 1 -0.000001172 -0.000003442 -0.000077606 9 1 0.000006843 -0.000002079 -0.000007530 10 6 0.000069907 0.000045996 0.000657858 11 6 0.000069899 -0.000046576 0.000657826 12 1 0.000006843 0.000002084 -0.000007529 13 1 -0.000001172 0.000003510 -0.000077603 14 1 0.000012750 0.000042816 0.000073846 15 16 -0.000220831 -0.000000022 0.000097564 16 8 0.000682704 0.000000258 -0.000752962 17 8 -0.001165934 0.000000217 -0.000251269 18 1 0.000012588 -0.000033123 0.000094603 19 1 0.000012594 0.000033041 0.000094629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165934 RMS 0.000275552 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015177904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.85508 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.140507 0.697474 -0.095085 2 6 0 1.933141 1.409779 -0.150640 3 6 0 0.730188 0.710283 -0.196936 4 6 0 0.730064 -0.710242 -0.197546 5 6 0 1.932894 -1.409988 -0.151850 6 6 0 3.140385 -0.697943 -0.095684 7 1 0 -0.695205 2.164064 0.539337 8 1 0 4.082951 1.241961 -0.047731 9 1 0 1.939176 2.498128 -0.148809 10 6 0 -0.620790 1.342037 -0.201083 11 6 0 -0.621025 -1.341755 -0.202235 12 1 0 1.938738 -2.498339 -0.150953 13 1 0 4.082733 -1.242635 -0.048797 14 1 0 -0.695585 -2.164405 0.537478 15 16 0 -1.736468 0.000086 0.154607 16 8 0 -2.821648 0.000592 -0.801616 17 8 0 -2.048974 -0.000493 1.566062 18 1 0 -0.842005 -1.830223 -1.173352 19 1 0 -0.841684 1.831378 -1.171779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412504 1.392312 0.000000 4 C 2.793278 2.438049 1.420525 0.000000 5 C 2.429598 2.819766 2.438049 1.392312 0.000000 6 C 1.395418 2.429598 2.793278 2.412504 1.402924 7 H 4.155246 2.820145 2.165023 3.291812 4.489821 8 H 1.089453 2.158804 3.397934 3.882704 3.415613 9 H 2.165280 1.088368 2.158786 3.428989 3.908122 10 C 3.817598 2.555328 1.491400 2.456963 3.754646 11 C 4.280078 3.754646 2.456963 1.491400 2.555328 12 H 3.414761 3.908122 3.428989 2.158786 1.088368 13 H 2.157303 3.415613 3.882704 3.397934 2.158804 14 H 4.827638 4.489821 3.291812 2.165023 2.820145 15 S 4.932909 3.942898 2.590822 2.590822 3.942898 16 O 6.044181 5.001759 3.672171 3.672171 5.001759 17 O 5.493385 4.559953 3.367062 3.367062 4.559952 18 H 4.838628 4.386911 3.143143 2.162858 2.986658 19 H 4.278184 2.986658 2.162858 3.143144 4.386911 6 7 8 9 10 6 C 0.000000 7 H 4.827638 0.000000 8 H 2.157303 4.901601 0.000000 9 H 3.414761 2.743193 2.486754 0.000000 10 C 4.280078 1.108822 4.707304 2.809396 0.000000 11 C 3.817598 3.584160 5.369064 4.615429 2.683793 12 H 2.165280 5.399274 4.312557 4.996468 4.615429 13 H 1.089453 5.897473 2.484596 4.312557 5.369064 14 H 4.155246 4.328470 5.897474 5.399275 3.584160 15 S 4.932909 2.432088 5.953892 4.454508 1.781035 16 O 6.044181 3.316704 7.055694 5.415652 2.646486 17 O 5.493385 2.751756 6.461309 5.008915 2.639109 18 H 4.278184 4.348469 5.912742 5.245882 3.325279 19 H 4.838628 1.749301 5.085560 3.037137 1.109279 11 12 13 14 15 11 C 0.000000 12 H 2.809396 0.000000 13 H 4.707304 2.486754 0.000000 14 H 1.108822 2.743192 4.901601 0.000000 15 S 1.781035 4.454507 5.953892 2.432088 0.000000 16 O 2.646486 5.415652 7.055694 3.316704 1.446367 17 O 2.639108 5.008914 6.461308 2.751756 1.445636 18 H 1.109279 3.037138 5.085560 1.749301 2.431783 19 H 3.325279 5.245883 5.912743 4.348470 2.431783 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.721958 3.508429 0.000000 19 H 2.721958 3.508429 3.661602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188055 0.6836279 0.6075574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4019683034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290330568 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081595 0.000009875 -0.000515561 2 6 0.000077448 -0.000023180 -0.000080219 3 6 0.000066841 0.000008157 0.000322275 4 6 0.000066839 -0.000008446 0.000322264 5 6 0.000077452 0.000023235 -0.000080204 6 6 0.000081594 -0.000009447 -0.000515576 7 1 0.000012107 -0.000042347 0.000068888 8 1 -0.000002479 -0.000003422 -0.000073239 9 1 0.000006167 -0.000002040 -0.000007171 10 6 0.000065174 0.000042694 0.000625214 11 6 0.000065166 -0.000043243 0.000625181 12 1 0.000006168 0.000002045 -0.000007170 13 1 -0.000002479 0.000003485 -0.000073236 14 1 0.000012114 0.000042286 0.000068925 15 16 -0.000203276 -0.000000022 0.000092436 16 8 0.000662409 0.000000241 -0.000702804 17 8 -0.001096886 0.000000210 -0.000253226 18 1 0.000012021 -0.000030406 0.000091599 19 1 0.000012026 0.000030325 0.000091624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096886 RMS 0.000260731 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016177299 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.09943 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.142263 0.697494 -0.105042 2 6 0 1.934535 1.409696 -0.152206 3 6 0 0.731203 0.710220 -0.190711 4 6 0 0.731078 -0.710184 -0.191320 5 6 0 1.934288 -1.409904 -0.153416 6 6 0 3.142141 -0.697955 -0.105640 7 1 0 -0.692607 2.158396 0.558691 8 1 0 4.085016 1.241986 -0.064431 9 1 0 1.940525 2.498051 -0.150479 10 6 0 -0.619353 1.342711 -0.188961 11 6 0 -0.619588 -1.342440 -0.190114 12 1 0 1.940087 -2.498261 -0.152623 13 1 0 4.084799 -1.242646 -0.065497 14 1 0 -0.692986 -2.158754 0.556837 15 16 0 -1.737611 0.000086 0.155189 16 8 0 -2.812684 0.000596 -0.812452 17 8 0 -2.065052 -0.000490 1.563300 18 1 0 -0.840145 -1.839740 -1.156920 19 1 0 -0.839822 1.840881 -1.155339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412615 1.392393 0.000000 4 C 2.793352 2.437977 1.420405 0.000000 5 C 2.429541 2.819600 2.437977 1.392393 0.000000 6 C 1.395449 2.429541 2.793352 2.412615 1.402876 7 H 4.157043 2.822730 2.164729 3.289096 4.487810 8 H 1.089451 2.158796 3.398056 3.882779 3.415563 9 H 2.165235 1.088373 2.158800 3.428878 3.907961 10 C 3.817473 2.555031 1.491324 2.457244 3.754895 11 C 4.280198 3.754895 2.457244 1.491324 2.555031 12 H 3.414725 3.907961 3.428878 2.158800 1.088373 13 H 2.157332 3.415563 3.882779 3.398056 2.158796 14 H 4.827564 4.487811 3.289096 2.164729 2.822730 15 S 4.936321 3.945396 2.592099 2.592099 3.945396 16 O 6.037176 4.995756 3.667323 3.667323 4.995756 17 O 5.512411 4.574744 3.376493 3.376493 4.574744 18 H 4.837725 4.389435 3.147220 2.162642 2.981486 19 H 4.274045 2.981486 2.162642 3.147220 4.389435 6 7 8 9 10 6 C 0.000000 7 H 4.827564 0.000000 8 H 2.157332 4.904465 0.000000 9 H 3.414725 2.748030 2.486755 0.000000 10 C 4.280198 1.108915 4.707095 2.808783 0.000000 11 C 3.817473 3.580767 5.369204 4.615747 2.685151 12 H 2.165235 5.396434 4.312534 4.996313 4.615747 13 H 1.089451 5.897483 2.484633 4.312534 5.369204 14 H 4.157043 4.317151 5.897484 5.396435 3.580767 15 S 4.936321 2.431697 5.957645 4.456674 1.780894 16 O 6.037176 3.321274 7.048323 5.410035 2.645887 17 O 5.512411 2.748388 6.482021 5.022389 2.639063 18 H 4.274045 4.353181 5.911665 5.249903 3.333720 19 H 4.837725 1.749396 5.079644 3.028522 1.109354 11 12 13 14 15 11 C 0.000000 12 H 2.808783 0.000000 13 H 4.707095 2.486755 0.000000 14 H 1.108915 2.748030 4.904465 0.000000 15 S 1.780894 4.456674 5.957645 2.431697 0.000000 16 O 2.645887 5.410036 7.048323 3.321274 1.446413 17 O 2.639063 5.022388 6.482021 2.748388 1.445681 18 H 1.109354 3.028522 5.079644 1.749396 2.431468 19 H 3.333720 5.249903 5.911665 4.353181 2.431468 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.719633 3.504687 0.000000 19 H 2.719633 3.504687 3.680621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196676 0.6828886 0.6068404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3593318996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100422703537 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069755 0.000009739 -0.000486245 2 6 0.000069623 -0.000022713 -0.000076349 3 6 0.000062774 0.000008536 0.000303315 4 6 0.000062773 -0.000008808 0.000303304 5 6 0.000069627 0.000022767 -0.000076334 6 6 0.000069753 -0.000009334 -0.000486256 7 1 0.000011475 -0.000041755 0.000064008 8 1 -0.000003687 -0.000003401 -0.000068972 9 1 0.000005532 -0.000002003 -0.000006811 10 6 0.000060558 0.000039514 0.000592862 11 6 0.000060552 -0.000040034 0.000592831 12 1 0.000005532 0.000002007 -0.000006810 13 1 -0.000003687 0.000003461 -0.000068969 14 1 0.000011483 0.000041698 0.000064044 15 16 -0.000186785 -0.000000021 0.000087384 16 8 0.000641154 0.000000222 -0.000654032 17 8 -0.001029403 0.000000202 -0.000254127 18 1 0.000011483 -0.000027712 0.000088567 19 1 0.000011487 0.000027634 0.000088590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029403 RMS 0.000246214 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017272048 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.34378 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.143885 0.697514 -0.114984 2 6 0 1.935856 1.409617 -0.153782 3 6 0 0.732198 0.710160 -0.184506 4 6 0 0.732074 -0.710130 -0.185116 5 6 0 1.935609 -1.409824 -0.154992 6 6 0 3.143763 -0.697966 -0.115582 7 1 0 -0.690010 2.152587 0.578085 8 1 0 4.086899 1.242011 -0.081094 9 1 0 1.941800 2.497978 -0.152157 10 6 0 -0.617924 1.343358 -0.176795 11 6 0 -0.618160 -1.343098 -0.177948 12 1 0 1.941362 -2.498187 -0.154302 13 1 0 4.086682 -1.242657 -0.082160 14 1 0 -0.690388 -2.152962 0.576236 15 16 0 -1.738694 0.000086 0.155768 16 8 0 -2.803527 0.000599 -0.823192 17 8 0 -2.081051 -0.000488 1.560375 18 1 0 -0.838319 -1.849244 -1.140326 19 1 0 -0.837995 1.850370 -1.138737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412722 1.392471 0.000000 4 C 2.793423 2.437909 1.420290 0.000000 5 C 2.429487 2.819441 2.437909 1.392471 0.000000 6 C 1.395480 2.429487 2.793423 2.412722 1.402829 7 H 4.158886 2.825386 2.164444 3.286327 4.485761 8 H 1.089450 2.158788 3.398173 3.882851 3.415514 9 H 2.165193 1.088378 2.158814 3.428772 3.907808 10 C 3.817348 2.554743 1.491251 2.457514 3.755132 11 C 4.280309 3.755132 2.457514 1.491251 2.554743 12 H 3.414690 3.907808 3.428772 2.158814 1.088378 13 H 2.157361 3.415514 3.882851 3.398173 2.158788 14 H 4.827488 4.485761 3.286327 2.164444 2.825386 15 S 4.939564 3.947774 2.593319 2.593319 3.947774 16 O 6.029839 4.989508 3.662342 3.662342 4.989508 17 O 5.531183 4.589365 3.385852 3.385852 4.589364 18 H 4.836864 4.391980 3.151296 2.162439 2.976348 19 H 4.269955 2.976348 2.162439 3.151296 4.391981 6 7 8 9 10 6 C 0.000000 7 H 4.827488 0.000000 8 H 2.157361 4.907396 0.000000 9 H 3.414690 2.752994 2.486756 0.000000 10 C 4.280309 1.109004 4.706888 2.808192 0.000000 11 C 3.817348 3.577228 5.369334 4.616050 2.686456 12 H 2.165193 5.393534 4.312513 4.996165 4.616050 13 H 1.089450 5.897490 2.484668 4.312513 5.369334 14 H 4.158886 4.305549 5.897491 5.393534 3.577228 15 S 4.939564 2.431327 5.961210 4.458736 1.780760 16 O 6.029839 3.325896 7.040582 5.404194 2.645315 17 O 5.531183 2.745108 6.502448 5.035715 2.639019 18 H 4.269955 4.357704 5.910635 5.253939 3.342107 19 H 4.836864 1.749489 5.073785 3.019933 1.109425 11 12 13 14 15 11 C 0.000000 12 H 2.808192 0.000000 13 H 4.706888 2.486756 0.000000 14 H 1.109004 2.752994 4.907396 0.000000 15 S 1.780760 4.458736 5.961210 2.431327 0.000000 16 O 2.645315 5.404195 7.040582 3.325896 1.446456 17 O 2.639018 5.035714 6.502448 2.745107 1.445727 18 H 1.109425 3.019933 5.073785 1.749489 2.431164 19 H 3.342107 5.253940 5.910635 4.357704 2.431164 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.717451 3.500866 0.000000 19 H 2.717451 3.500866 3.699615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204774 0.6821866 0.6061593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3188086040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547606497 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058783 0.000009584 -0.000457533 2 6 0.000062243 -0.000022269 -0.000072460 3 6 0.000058861 0.000008926 0.000284853 4 6 0.000058860 -0.000009182 0.000284841 5 6 0.000062246 0.000022321 -0.000072439 6 6 0.000058782 -0.000009202 -0.000457539 7 1 0.000010849 -0.000041104 0.000059172 8 1 -0.000004800 -0.000003382 -0.000064804 9 1 0.000004936 -0.000001967 -0.000006452 10 6 0.000056059 0.000036455 0.000560802 11 6 0.000056052 -0.000036947 0.000560772 12 1 0.000004937 0.000001972 -0.000006449 13 1 -0.000004800 0.000003438 -0.000064800 14 1 0.000010856 0.000041051 0.000059207 15 16 -0.000171323 -0.000000021 0.000082406 16 8 0.000618975 0.000000208 -0.000606613 17 8 -0.000963461 0.000000194 -0.000253996 18 1 0.000010971 -0.000025044 0.000085506 19 1 0.000010974 0.000024969 0.000085527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963461 RMS 0.000231989 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018483551 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.58813 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.145374 0.697533 -0.124911 2 6 0 1.937102 1.409542 -0.155369 3 6 0 0.733174 0.710102 -0.178321 4 6 0 0.733050 -0.710077 -0.178931 5 6 0 1.936855 -1.409747 -0.156579 6 6 0 3.145251 -0.697977 -0.125510 7 1 0 -0.687416 2.146635 0.597514 8 1 0 4.088601 1.242034 -0.097720 9 1 0 1.943002 2.497908 -0.153844 10 6 0 -0.616506 1.343978 -0.164586 11 6 0 -0.616741 -1.343728 -0.165740 12 1 0 1.942564 -2.498115 -0.155988 13 1 0 4.088383 -1.242667 -0.098786 14 1 0 -0.687792 -2.147027 0.595670 15 16 0 -1.739719 0.000085 0.156346 16 8 0 -2.794179 0.000603 -0.833834 17 8 0 -2.096966 -0.000485 1.557287 18 1 0 -0.836527 -1.858730 -1.123571 19 1 0 -0.836201 1.859841 -1.121974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392546 0.000000 4 C 2.793491 2.437844 1.420179 0.000000 5 C 2.429434 2.819289 2.437844 1.392546 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 4.160778 2.828115 2.164168 3.283504 4.483672 8 H 1.089449 2.158779 3.398284 3.882919 3.415468 9 H 2.165152 1.088383 2.158827 3.428671 3.907661 10 C 3.817224 2.554466 1.491182 2.457773 3.755359 11 C 4.280412 3.755359 2.457773 1.491182 2.554466 12 H 3.414657 3.907661 3.428671 2.158827 1.088383 13 H 2.157388 3.415468 3.882919 3.398284 2.158779 14 H 4.827414 4.483672 3.283504 2.164168 2.828115 15 S 4.942638 3.950031 2.594480 2.594480 3.950031 16 O 6.022173 4.983016 3.657227 3.657227 4.983016 17 O 5.549698 4.603811 3.395138 3.395138 4.603810 18 H 4.836045 4.394546 3.155370 2.162249 2.971247 19 H 4.265915 2.971246 2.162249 3.155370 4.394546 6 7 8 9 10 6 C 0.000000 7 H 4.827414 0.000000 8 H 2.157388 4.910396 0.000000 9 H 3.414657 2.758085 2.486757 0.000000 10 C 4.280412 1.109091 4.706686 2.807623 0.000000 11 C 3.817224 3.573541 5.369455 4.616340 2.687707 12 H 2.165152 5.390573 4.312492 4.996024 4.616340 13 H 1.089449 5.897496 2.484701 4.312492 5.369455 14 H 4.160778 4.293663 5.897496 5.390573 3.573541 15 S 4.942638 2.430977 5.964587 4.460691 1.780633 16 O 6.022173 3.330565 7.032473 5.398130 2.644771 17 O 5.549697 2.741919 6.522587 5.048889 2.638975 18 H 4.265915 4.362032 5.909653 5.257989 3.350434 19 H 4.836046 1.749579 5.067983 3.011374 1.109493 11 12 13 14 15 11 C 0.000000 12 H 2.807623 0.000000 13 H 4.706686 2.486757 0.000000 14 H 1.109091 2.758084 4.910396 0.000000 15 S 1.780633 4.460691 5.964587 2.430977 0.000000 16 O 2.644771 5.398130 7.032473 3.330565 1.446494 17 O 2.638975 5.048888 6.522586 2.741919 1.445774 18 H 1.109493 3.011375 5.067983 1.749579 2.430872 19 H 3.350434 5.257989 5.909653 4.362032 2.430872 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.715414 3.496968 0.000000 19 H 2.715414 3.496968 3.718572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212364 0.6815216 0.6055142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803977313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665176158 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048614 0.000009482 -0.000429402 2 6 0.000055371 -0.000021850 -0.000068542 3 6 0.000055068 0.000009250 0.000266863 4 6 0.000055066 -0.000009489 0.000266855 5 6 0.000055376 0.000021899 -0.000068531 6 6 0.000048613 -0.000009123 -0.000429419 7 1 0.000010225 -0.000040393 0.000054381 8 1 -0.000005821 -0.000003363 -0.000060724 9 1 0.000004380 -0.000001933 -0.000006090 10 6 0.000051682 0.000033543 0.000529025 11 6 0.000051676 -0.000034006 0.000528999 12 1 0.000004381 0.000001938 -0.000006092 13 1 -0.000005820 0.000003416 -0.000060724 14 1 0.000010233 0.000040346 0.000054418 15 16 -0.000156862 -0.000000020 0.000077514 16 8 0.000595881 0.000000184 -0.000560551 17 8 -0.000899033 0.000000193 -0.000252826 18 1 0.000010482 -0.000022404 0.000082414 19 1 0.000010487 0.000022330 0.000082432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899033 RMS 0.000218047 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019810857 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.83248 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.146729 0.697552 -0.134824 2 6 0 1.938274 1.409470 -0.156965 3 6 0 0.734130 0.710047 -0.172155 4 6 0 0.734006 -0.710027 -0.172764 5 6 0 1.938027 -1.409675 -0.158176 6 6 0 3.146607 -0.697987 -0.135423 7 1 0 -0.684826 2.140543 0.616970 8 1 0 4.090121 1.242057 -0.114309 9 1 0 1.944130 2.497841 -0.155539 10 6 0 -0.615097 1.344570 -0.152335 11 6 0 -0.615333 -1.344331 -0.153490 12 1 0 1.943693 -2.498048 -0.157683 13 1 0 4.089903 -1.242676 -0.115376 14 1 0 -0.685201 -2.140952 0.615132 15 16 0 -1.740684 0.000085 0.156921 16 8 0 -2.784641 0.000607 -0.844376 17 8 0 -2.112795 -0.000482 1.554036 18 1 0 -0.834767 -1.868193 -1.106660 19 1 0 -0.834440 1.869289 -1.105055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412920 1.392618 0.000000 4 C 2.793555 2.437782 1.420074 0.000000 5 C 2.429384 2.819145 2.437782 1.392618 0.000000 6 C 1.395539 2.429384 2.793555 2.412920 1.402741 7 H 4.162719 2.830918 2.163902 3.280627 4.481546 8 H 1.089448 2.158771 3.398390 3.882984 3.415423 9 H 2.165113 1.088388 2.158839 3.428574 3.907522 10 C 3.817103 2.554200 1.491116 2.458021 3.755574 11 C 4.280507 3.755574 2.458021 1.491116 2.554200 12 H 3.414626 3.907522 3.428574 2.158839 1.088388 13 H 2.157415 3.415423 3.882984 3.398390 2.158771 14 H 4.827341 4.481546 3.280627 2.163902 2.830918 15 S 4.945542 3.952167 2.595581 2.595581 3.952167 16 O 6.014179 4.976280 3.651978 3.651978 4.976280 17 O 5.567953 4.618079 3.404346 3.404345 4.618079 18 H 4.835269 4.397130 3.159440 2.162072 2.966184 19 H 4.261927 2.966184 2.162072 3.159440 4.397130 6 7 8 9 10 6 C 0.000000 7 H 4.827341 0.000000 8 H 2.157415 4.913468 0.000000 9 H 3.414626 2.763303 2.486759 0.000000 10 C 4.280507 1.109174 4.706489 2.807079 0.000000 11 C 3.817103 3.569704 5.369566 4.616616 2.688901 12 H 2.165113 5.387552 4.312473 4.995890 4.616616 13 H 1.089448 5.897503 2.484733 4.312473 5.369566 14 H 4.162719 4.281495 5.897503 5.387552 3.569704 15 S 4.945542 2.430647 5.967776 4.462541 1.780513 16 O 6.014179 3.335279 7.023999 5.391842 2.644254 17 O 5.567953 2.738828 6.542435 5.061908 2.638933 18 H 4.261927 4.366159 5.908718 5.262049 3.358696 19 H 4.835269 1.749667 5.062242 3.002851 1.109556 11 12 13 14 15 11 C 0.000000 12 H 2.807079 0.000000 13 H 4.706489 2.486759 0.000000 14 H 1.109174 2.763303 4.913468 0.000000 15 S 1.780513 4.462541 5.967776 2.430647 0.000000 16 O 2.644254 5.391842 7.023999 3.335279 1.446527 17 O 2.638933 5.061908 6.542435 2.738828 1.445821 18 H 1.109556 3.002851 5.062242 1.749667 2.430593 19 H 3.358696 5.262049 5.908718 4.366159 2.430593 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.713524 3.492993 0.000000 19 H 2.713524 3.492993 3.737482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219458 0.6808937 0.6049049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440973580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775543453 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039256 0.000009367 -0.000401843 2 6 0.000048939 -0.000021447 -0.000064626 3 6 0.000051423 0.000009571 0.000249331 4 6 0.000051422 -0.000009795 0.000249313 5 6 0.000048941 0.000021495 -0.000064600 6 6 0.000039255 -0.000009029 -0.000401840 7 1 0.000009608 -0.000039626 0.000049643 8 1 -0.000006751 -0.000003346 -0.000056740 9 1 0.000003861 -0.000001902 -0.000005737 10 6 0.000047418 0.000030764 0.000497533 11 6 0.000047413 -0.000031201 0.000497508 12 1 0.000003861 0.000001906 -0.000005729 13 1 -0.000006751 0.000003396 -0.000056732 14 1 0.000009613 0.000039579 0.000049673 15 16 -0.000143363 -0.000000019 0.000072696 16 8 0.000571906 0.000000175 -0.000515792 17 8 -0.000836089 0.000000177 -0.000250655 18 1 0.000010019 -0.000019792 0.000079289 19 1 0.000010021 0.000019727 0.000079308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836089 RMS 0.000204375 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021284415 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.07683 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.147951 0.697569 -0.144723 2 6 0 1.939370 1.409403 -0.158570 3 6 0 0.735066 0.709994 -0.166006 4 6 0 0.734941 -0.709980 -0.166615 5 6 0 1.939123 -1.409606 -0.159780 6 6 0 3.147829 -0.697997 -0.145322 7 1 0 -0.682241 2.134310 0.636448 8 1 0 4.091461 1.242079 -0.130864 9 1 0 1.945185 2.497779 -0.157240 10 6 0 -0.613699 1.345132 -0.140047 11 6 0 -0.613934 -1.344904 -0.141202 12 1 0 1.944747 -2.497984 -0.159384 13 1 0 4.091244 -1.242683 -0.131929 14 1 0 -0.682615 -2.134736 0.634615 15 16 0 -1.741591 0.000085 0.157493 16 8 0 -2.774915 0.000610 -0.854815 17 8 0 -2.128536 -0.000479 1.550621 18 1 0 -0.833039 -1.877627 -1.089593 19 1 0 -0.832710 1.878708 -1.087980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413011 1.392687 0.000000 4 C 2.793616 2.437724 1.419974 0.000000 5 C 2.429337 2.819009 2.437724 1.392687 0.000000 6 C 1.395566 2.429337 2.793616 2.413011 1.402699 7 H 4.164711 2.833794 2.163646 3.277697 4.479382 8 H 1.089447 2.158764 3.398491 3.883045 3.415381 9 H 2.165077 1.088392 2.158851 3.428482 3.907390 10 C 3.816985 2.553945 1.491053 2.458256 3.755779 11 C 4.280595 3.755779 2.458256 1.491053 2.553945 12 H 3.414597 3.907390 3.428482 2.158851 1.088392 13 H 2.157439 3.415381 3.883045 3.398491 2.158764 14 H 4.827273 4.479383 3.277697 2.163646 2.833794 15 S 4.948277 3.954181 2.596623 2.596623 3.954181 16 O 6.005858 4.969300 3.646594 3.646595 4.969300 17 O 5.585945 4.632167 3.413473 3.413473 4.632166 18 H 4.834533 4.399730 3.163503 2.161909 2.961163 19 H 4.257991 2.961162 2.161909 3.163503 4.399730 6 7 8 9 10 6 C 0.000000 7 H 4.827272 0.000000 8 H 2.157439 4.916612 0.000000 9 H 3.414597 2.768649 2.486761 0.000000 10 C 4.280595 1.109253 4.706297 2.806559 0.000000 11 C 3.816985 3.565716 5.369668 4.616877 2.690037 12 H 2.165077 5.384473 4.312455 4.995763 4.616877 13 H 1.089447 5.897511 2.484763 4.312455 5.369668 14 H 4.164712 4.269046 5.897512 5.384474 3.565716 15 S 4.948277 2.430337 5.970779 4.464286 1.780400 16 O 6.005858 3.340034 7.015161 5.385332 2.643765 17 O 5.585945 2.735838 6.561990 5.074770 2.638894 18 H 4.257991 4.370080 5.907828 5.266117 3.366887 19 H 4.834533 1.749750 5.056564 2.994366 1.109616 11 12 13 14 15 11 C 0.000000 12 H 2.806559 0.000000 13 H 4.706297 2.486761 0.000000 14 H 1.109253 2.768648 4.916612 0.000000 15 S 1.780400 4.464285 5.970779 2.430337 0.000000 16 O 2.643765 5.385333 7.015161 3.340034 1.446557 17 O 2.638894 5.074769 6.561990 2.735838 1.445868 18 H 1.109616 2.994366 5.056564 1.749750 2.430328 19 H 3.366887 5.266117 5.907829 4.370080 2.430328 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.711785 3.488944 0.000000 19 H 2.711785 3.488944 3.756336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226070 0.6803027 0.6043314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2099062798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878833333 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030686 0.000009241 -0.000374799 2 6 0.000042923 -0.000021073 -0.000060673 3 6 0.000047933 0.000009898 0.000232204 4 6 0.000047930 -0.000010103 0.000232205 5 6 0.000042929 0.000021118 -0.000060668 6 6 0.000030685 -0.000008925 -0.000374829 7 1 0.000008994 -0.000038794 0.000044946 8 1 -0.000007599 -0.000003328 -0.000052830 9 1 0.000003378 -0.000001872 -0.000005372 10 6 0.000043264 0.000028120 0.000466314 11 6 0.000043258 -0.000028527 0.000466290 12 1 0.000003378 0.000001876 -0.000005378 13 1 -0.000007597 0.000003374 -0.000052834 14 1 0.000009004 0.000038758 0.000044987 15 16 -0.000130812 -0.000000019 0.000067957 16 8 0.000547084 0.000000149 -0.000472311 17 8 -0.000774591 0.000000182 -0.000247497 18 1 0.000009573 -0.000017224 0.000076139 19 1 0.000009579 0.000017149 0.000076152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774591 RMS 0.000190961 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022931475 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.32118 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.149041 0.697587 -0.154607 2 6 0 1.940392 1.409339 -0.160182 3 6 0 0.735981 0.709944 -0.159874 4 6 0 0.735856 -0.709935 -0.160483 5 6 0 1.940145 -1.409541 -0.161392 6 6 0 3.148919 -0.698006 -0.155206 7 1 0 -0.679663 2.127937 0.655940 8 1 0 4.092622 1.242100 -0.147383 9 1 0 1.946165 2.497719 -0.158946 10 6 0 -0.612311 1.345664 -0.127721 11 6 0 -0.612547 -1.345447 -0.128876 12 1 0 1.945727 -2.497923 -0.161091 13 1 0 4.092404 -1.242690 -0.148450 14 1 0 -0.680036 -2.128380 0.654113 15 16 0 -1.742439 0.000085 0.158062 16 8 0 -2.765003 0.000614 -0.865150 17 8 0 -2.144185 -0.000476 1.547044 18 1 0 -0.831342 -1.887028 -1.072375 19 1 0 -0.831011 1.888093 -1.070755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392752 0.000000 4 C 2.793674 2.437669 1.419879 0.000000 5 C 2.429293 2.818880 2.437669 1.392752 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 4.166757 2.836745 2.163401 3.274715 4.477183 8 H 1.089446 2.158756 3.398586 3.883103 3.415341 9 H 2.165042 1.088397 2.158862 3.428396 3.907265 10 C 3.816870 2.553703 1.490994 2.458479 3.755971 11 C 4.280676 3.755971 2.458479 1.490994 2.553703 12 H 3.414570 3.907265 3.428396 2.158863 1.088397 13 H 2.157463 3.415341 3.883103 3.398586 2.158756 14 H 4.827209 4.477183 3.274715 2.163401 2.836745 15 S 4.950843 3.956073 2.597604 2.597604 3.956073 16 O 5.997212 4.962078 3.641078 3.641078 4.962078 17 O 5.603673 4.646070 3.422517 3.422517 4.646070 18 H 4.833837 4.402345 3.167558 2.161760 2.956184 19 H 4.254110 2.956184 2.161760 3.167558 4.402344 6 7 8 9 10 6 C 0.000000 7 H 4.827209 0.000000 8 H 2.157463 4.919831 0.000000 9 H 3.414570 2.774122 2.486763 0.000000 10 C 4.280676 1.109329 4.706113 2.806066 0.000000 11 C 3.816870 3.561578 5.369763 4.617124 2.691112 12 H 2.165042 5.381337 4.312437 4.995643 4.617124 13 H 1.089446 5.897524 2.484790 4.312437 5.369763 14 H 4.166757 4.256317 5.897524 5.381337 3.561578 15 S 4.950843 2.430047 5.973594 4.465923 1.780294 16 O 5.997212 3.344826 7.005961 5.378602 2.643302 17 O 5.603673 2.732953 6.581249 5.087470 2.638858 18 H 4.254110 4.373788 5.906985 5.270190 3.375003 19 H 4.833837 1.749830 5.050949 2.985925 1.109672 11 12 13 14 15 11 C 0.000000 12 H 2.806066 0.000000 13 H 4.706113 2.486763 0.000000 14 H 1.109329 2.774122 4.919831 0.000000 15 S 1.780294 4.465923 5.973595 2.430047 0.000000 16 O 2.643302 5.378602 7.005961 3.344826 1.446582 17 O 2.638858 5.087470 6.581249 2.732953 1.445916 18 H 1.109672 2.985925 5.050949 1.749830 2.430075 19 H 3.375003 5.270190 5.906985 4.373788 2.430075 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.710198 3.484823 0.000000 19 H 2.710198 3.484823 3.775121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232213 0.6797485 0.6037935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778242804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975164569 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022829 0.000009188 -0.000348302 2 6 0.000037423 -0.000020722 -0.000056741 3 6 0.000044546 0.000010139 0.000215502 4 6 0.000044545 -0.000010335 0.000215481 5 6 0.000037423 0.000020763 -0.000056720 6 6 0.000022828 -0.000008892 -0.000348285 7 1 0.000008390 -0.000037910 0.000040314 8 1 -0.000008360 -0.000003312 -0.000049014 9 1 0.000002931 -0.000001843 -0.000005023 10 6 0.000039220 0.000025626 0.000435359 11 6 0.000039215 -0.000026010 0.000435338 12 1 0.000002931 0.000001847 -0.000005015 13 1 -0.000008361 0.000003357 -0.000049004 14 1 0.000008396 0.000037871 0.000040338 15 16 -0.000119135 -0.000000014 0.000063333 16 8 0.000521383 0.000000140 -0.000430116 17 8 -0.000714511 0.000000161 -0.000243364 18 1 0.000009153 -0.000014676 0.000072954 19 1 0.000009153 0.000014621 0.000072966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714511 RMS 0.000177793 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024782446 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.56553 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.149998 0.697603 -0.164477 2 6 0 1.941337 1.409279 -0.161800 3 6 0 0.736875 0.709897 -0.153757 4 6 0 0.736750 -0.709894 -0.154367 5 6 0 1.941090 -1.409480 -0.163010 6 6 0 3.149876 -0.698014 -0.165076 7 1 0 -0.677093 2.121424 0.675442 8 1 0 4.093603 1.242120 -0.163869 9 1 0 1.947071 2.497664 -0.160659 10 6 0 -0.610934 1.346165 -0.115361 11 6 0 -0.611170 -1.345959 -0.116517 12 1 0 1.946633 -2.497866 -0.162802 13 1 0 4.093386 -1.242696 -0.164935 14 1 0 -0.677465 -2.121885 0.673619 15 16 0 -1.743228 0.000085 0.158628 16 8 0 -2.754904 0.000617 -0.875380 17 8 0 -2.159741 -0.000473 1.543303 18 1 0 -0.829675 -1.896389 -1.055009 19 1 0 -0.829343 1.897440 -1.053380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402623 0.000000 3 C 2.413178 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818759 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413178 1.402623 7 H 4.168856 2.839772 2.163166 3.271681 4.474949 8 H 1.089445 2.158749 3.398675 3.883157 3.415303 9 H 2.165009 1.088400 2.158873 3.428314 3.907149 10 C 3.816759 2.553473 1.490939 2.458689 3.756152 11 C 4.280751 3.756152 2.458689 1.490939 2.553473 12 H 3.414545 3.907149 3.428314 2.158873 1.088400 13 H 2.157485 3.415303 3.883157 3.398675 2.158749 14 H 4.827152 4.474949 3.271681 2.163166 2.839772 15 S 4.953240 3.957843 2.598524 2.598524 3.957843 16 O 5.988242 4.954615 3.635428 3.635428 4.954615 17 O 5.621134 4.659788 3.431475 3.431475 4.659787 18 H 4.833181 4.404971 3.171602 2.161623 2.951251 19 H 4.250283 2.951251 2.161623 3.171602 4.404971 6 7 8 9 10 6 C 0.000000 7 H 4.827152 0.000000 8 H 2.157485 4.923126 0.000000 9 H 3.414545 2.779723 2.486765 0.000000 10 C 4.280751 1.109402 4.705937 2.805599 0.000000 11 C 3.816759 3.557287 5.369849 4.617356 2.692124 12 H 2.165009 5.378144 4.312421 4.995530 4.617356 13 H 1.089445 5.897543 2.484816 4.312421 5.369849 14 H 4.168856 4.243309 5.897543 5.378145 3.557287 15 S 4.953240 2.429778 5.976224 4.467455 1.780195 16 O 5.988242 3.349652 6.996402 5.371651 2.642866 17 O 5.621134 2.730179 6.600211 5.100008 2.638827 18 H 4.250283 4.377278 5.906186 5.274266 3.383038 19 H 4.833182 1.749907 5.045401 2.977531 1.109723 11 12 13 14 15 11 C 0.000000 12 H 2.805599 0.000000 13 H 4.705937 2.486765 0.000000 14 H 1.109402 2.779722 4.923126 0.000000 15 S 1.780195 4.467454 5.976224 2.429778 0.000000 16 O 2.642866 5.371652 6.996402 3.349652 1.446604 17 O 2.638827 5.100007 6.600211 2.730179 1.445963 18 H 1.109723 2.977532 5.045401 1.749907 2.429836 19 H 3.383038 5.274266 5.906187 4.377278 2.429836 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.708765 3.480632 0.000000 19 H 2.708765 3.480632 3.793829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237897 0.6792310 0.6032912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478477578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064649509 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015721 0.000009112 -0.000322242 2 6 0.000032310 -0.000020391 -0.000052793 3 6 0.000041323 0.000010397 0.000199146 4 6 0.000041319 -0.000010571 0.000199160 5 6 0.000032316 0.000020432 -0.000052780 6 6 0.000015721 -0.000008839 -0.000322273 7 1 0.000007791 -0.000036962 0.000035716 8 1 -0.000009046 -0.000003299 -0.000045261 9 1 0.000002518 -0.000001818 -0.000004662 10 6 0.000035268 0.000023269 0.000404662 11 6 0.000035262 -0.000023621 0.000404639 12 1 0.000002519 0.000001821 -0.000004669 13 1 -0.000009044 0.000003338 -0.000045266 14 1 0.000007799 0.000036932 0.000035758 15 16 -0.000108388 -0.000000021 0.000058806 16 8 0.000494902 0.000000123 -0.000389098 17 8 -0.000655789 0.000000167 -0.000238332 18 1 0.000008749 -0.000012184 0.000069739 19 1 0.000008752 0.000012113 0.000069749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655789 RMS 0.000164860 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026891209 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.80988 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.150823 0.697619 -0.174332 2 6 0 1.942207 1.409223 -0.163424 3 6 0 0.737747 0.709852 -0.147655 4 6 0 0.737623 -0.709855 -0.148265 5 6 0 1.941960 -1.409423 -0.164634 6 6 0 3.150700 -0.698022 -0.174931 7 1 0 -0.674534 2.114774 0.694944 8 1 0 4.094406 1.242139 -0.180323 9 1 0 1.947903 2.497612 -0.162374 10 6 0 -0.609567 1.346634 -0.102969 11 6 0 -0.609803 -1.346439 -0.104125 12 1 0 1.947465 -2.497813 -0.164519 13 1 0 4.094189 -1.242701 -0.181390 14 1 0 -0.674905 -2.115251 0.693129 15 16 0 -1.743958 0.000085 0.159190 16 8 0 -2.744623 0.000621 -0.885502 17 8 0 -2.175199 -0.000470 1.539400 18 1 0 -0.828037 -1.905706 -1.037497 19 1 0 -0.827703 1.906741 -1.035861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392872 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429212 2.818646 2.437569 1.392872 0.000000 6 C 1.395641 2.429212 2.793778 2.413254 1.402587 7 H 4.171010 2.842874 2.162942 3.268595 4.472681 8 H 1.089444 2.158742 3.398758 3.883208 3.415267 9 H 2.164979 1.088404 2.158883 3.428238 3.907040 10 C 3.816654 2.553257 1.490887 2.458886 3.756320 11 C 4.280819 3.756320 2.458886 1.490887 2.553257 12 H 3.414521 3.907040 3.428238 2.158883 1.088404 13 H 2.157506 3.415267 3.883208 3.398758 2.158742 14 H 4.827103 4.472681 3.268595 2.162942 2.842874 15 S 4.955469 3.959490 2.599382 2.599382 3.959490 16 O 5.978950 4.946911 3.629646 3.629646 4.946911 17 O 5.638325 4.673315 3.440344 3.440344 4.673315 18 H 4.832565 4.407608 3.175633 2.161501 2.946365 19 H 4.246513 2.946366 2.161501 3.175633 4.407608 6 7 8 9 10 6 C 0.000000 7 H 4.827103 0.000000 8 H 2.157506 4.926497 0.000000 9 H 3.414521 2.785450 2.486768 0.000000 10 C 4.280819 1.109470 4.705770 2.805161 0.000000 11 C 3.816654 3.552843 5.369928 4.617572 2.693073 12 H 2.164979 5.374896 4.312406 4.995425 4.617572 13 H 1.089444 5.897569 2.484841 4.312406 5.369928 14 H 4.171010 4.230026 5.897569 5.374896 3.552843 15 S 4.955469 2.429529 5.978668 4.468879 1.780103 16 O 5.978950 3.354508 6.986484 5.364482 2.642456 17 O 5.638325 2.727519 6.618873 5.112378 2.638800 18 H 4.246513 4.380545 5.905432 5.278342 3.390987 19 H 4.832565 1.749979 5.039921 2.969191 1.109770 11 12 13 14 15 11 C 0.000000 12 H 2.805161 0.000000 13 H 4.705770 2.486768 0.000000 14 H 1.109470 2.785451 4.926497 0.000000 15 S 1.780103 4.468879 5.978668 2.429529 0.000000 16 O 2.642456 5.364482 6.986484 3.354508 1.446621 17 O 2.638800 5.112379 6.618873 2.727518 1.446011 18 H 1.109770 2.969190 5.039921 1.749979 2.429611 19 H 3.390987 5.278341 5.905432 4.380545 2.429611 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.707487 3.476373 0.000000 19 H 2.707487 3.476373 3.812448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243133 0.6787501 0.6028244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199766197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147393974 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009327 0.000009042 -0.000296683 2 6 0.000027613 -0.000020085 -0.000048864 3 6 0.000038236 0.000010627 0.000183174 4 6 0.000038236 -0.000010794 0.000183155 5 6 0.000027614 0.000020120 -0.000048848 6 6 0.000009326 -0.000008788 -0.000296670 7 1 0.000007196 -0.000035958 0.000031191 8 1 -0.000009650 -0.000003284 -0.000041593 9 1 0.000002140 -0.000001793 -0.000004313 10 6 0.000031430 0.000021068 0.000374214 11 6 0.000031428 -0.000021397 0.000374195 12 1 0.000002140 0.000001797 -0.000004306 13 1 -0.000009651 0.000003323 -0.000041583 14 1 0.000007201 0.000035928 0.000031214 15 16 -0.000098533 -0.000000007 0.000054325 16 8 0.000467623 0.000000107 -0.000349258 17 8 -0.000598407 0.000000145 -0.000232334 18 1 0.000008366 -0.000009710 0.000066488 19 1 0.000008366 0.000009659 0.000066495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598407 RMS 0.000152152 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029304697 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.05423 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151515 0.697635 -0.184173 2 6 0 1.943000 1.409171 -0.165053 3 6 0 0.738598 0.709811 -0.141566 4 6 0 0.738473 -0.709818 -0.142176 5 6 0 1.942753 -1.409370 -0.166263 6 6 0 3.151393 -0.698029 -0.184772 7 1 0 -0.671986 2.107986 0.714444 8 1 0 4.095032 1.242157 -0.196745 9 1 0 1.948660 2.497564 -0.164094 10 6 0 -0.608212 1.347071 -0.090546 11 6 0 -0.608449 -1.346886 -0.091703 12 1 0 1.948222 -2.497763 -0.166238 13 1 0 4.094814 -1.242706 -0.197812 14 1 0 -0.672356 -2.108481 0.712633 15 16 0 -1.744629 0.000084 0.159749 16 8 0 -2.734159 0.000624 -0.895514 17 8 0 -2.190558 -0.000467 1.535333 18 1 0 -0.826427 -1.914974 -1.019845 19 1 0 -0.826091 1.915994 -1.018200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413324 1.392926 0.000000 4 C 2.793825 2.437524 1.419629 0.000000 5 C 2.429175 2.818541 2.437524 1.392926 0.000000 6 C 1.395663 2.429175 2.793825 2.413324 1.402554 7 H 4.173220 2.846052 2.162729 3.265458 4.470380 8 H 1.089443 2.158735 3.398836 3.883255 3.415234 9 H 2.164950 1.088408 2.158893 3.428167 3.906938 10 C 3.816554 2.553056 1.490839 2.459069 3.756477 11 C 4.280881 3.756477 2.459069 1.490839 2.553056 12 H 3.414499 3.906938 3.428167 2.158893 1.088408 13 H 2.157526 3.415234 3.883255 3.398836 2.158735 14 H 4.827063 4.470380 3.265458 2.162729 2.846052 15 S 4.957529 3.961014 2.600177 2.600177 3.961014 16 O 5.969338 4.938967 3.623731 3.623731 4.938967 17 O 5.655245 4.686651 3.449122 3.449122 4.686651 18 H 4.831986 4.410254 3.179649 2.161392 2.941529 19 H 4.242800 2.941529 2.161392 3.179650 4.410254 6 7 8 9 10 6 C 0.000000 7 H 4.827063 0.000000 8 H 2.157526 4.929948 0.000000 9 H 3.414499 2.791305 2.486770 0.000000 10 C 4.280881 1.109535 4.705612 2.804753 0.000000 11 C 3.816554 3.548246 5.370000 4.617774 2.693957 12 H 2.164950 5.371594 4.312392 4.995327 4.617774 13 H 1.089443 5.897604 2.484863 4.312392 5.370000 14 H 4.173220 4.216468 5.897604 5.371594 3.548246 15 S 4.957529 2.429300 5.980926 4.470197 1.780018 16 O 5.969338 3.359389 6.976211 5.357096 2.642071 17 O 5.655245 2.724976 6.637232 5.124581 2.638780 18 H 4.242800 4.383585 5.904720 5.282415 3.398845 19 H 4.831987 1.750046 5.034510 2.960905 1.109813 11 12 13 14 15 11 C 0.000000 12 H 2.804753 0.000000 13 H 4.705612 2.486770 0.000000 14 H 1.109535 2.791305 4.929948 0.000000 15 S 1.780018 4.470197 5.980926 2.429300 0.000000 16 O 2.642071 5.357096 6.976211 3.359389 1.446634 17 O 2.638780 5.124581 6.637232 2.724976 1.446058 18 H 1.109813 2.960906 5.034510 1.750046 2.429401 19 H 3.398846 5.282415 5.904720 4.383585 2.429401 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.706366 3.472049 0.000000 19 H 2.706366 3.472049 3.830969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247933 0.6783058 0.6023931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942089746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223497025 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003655 0.000008922 -0.000271512 2 6 0.000023257 -0.000019801 -0.000044927 3 6 0.000035325 0.000010901 0.000167493 4 6 0.000035323 -0.000011049 0.000167497 5 6 0.000023263 0.000019836 -0.000044913 6 6 0.000003653 -0.000008689 -0.000271542 7 1 0.000006607 -0.000034891 0.000026702 8 1 -0.000010183 -0.000003272 -0.000037981 9 1 0.000001795 -0.000001770 -0.000003953 10 6 0.000027680 0.000019008 0.000344000 11 6 0.000027677 -0.000019305 0.000343984 12 1 0.000001796 0.000001773 -0.000003958 13 1 -0.000010181 0.000003305 -0.000037986 14 1 0.000006615 0.000034868 0.000026739 15 16 -0.000089514 -0.000000023 0.000049918 16 8 0.000439550 0.000000097 -0.000310559 17 8 -0.000542316 0.000000154 -0.000225414 18 1 0.000007997 -0.000007296 0.000063204 19 1 0.000008000 0.000007232 0.000063210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542316 RMS 0.000139656 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032099930 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.29858 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152076 0.697649 -0.194000 2 6 0 1.943717 1.409123 -0.166685 3 6 0 0.739427 0.709772 -0.135490 4 6 0 0.739302 -0.709785 -0.136099 5 6 0 1.943470 -1.409321 -0.167895 6 6 0 3.151953 -0.698035 -0.194600 7 1 0 -0.669452 2.101064 0.733931 8 1 0 4.095479 1.242174 -0.213137 9 1 0 1.949342 2.497519 -0.165815 10 6 0 -0.606869 1.347474 -0.078096 11 6 0 -0.607105 -1.347300 -0.079253 12 1 0 1.948904 -2.497718 -0.167960 13 1 0 4.095261 -1.242709 -0.214204 14 1 0 -0.669820 -2.101576 0.732128 15 16 0 -1.745242 0.000084 0.160304 16 8 0 -2.723515 0.000627 -0.905416 17 8 0 -2.205815 -0.000464 1.531104 18 1 0 -0.824843 -1.924189 -1.002053 19 1 0 -0.824506 1.925192 -1.000401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419558 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793868 2.413389 1.402523 7 H 4.175488 2.849306 2.162527 3.262271 4.468048 8 H 1.089442 2.158729 3.398907 3.883298 3.415203 9 H 2.164924 1.088411 2.158901 3.428102 3.906845 10 C 3.816460 2.552869 1.490795 2.459239 3.756622 11 C 4.280937 3.756622 2.459239 1.490795 2.552869 12 H 3.414479 3.906845 3.428102 2.158901 1.088411 13 H 2.157544 3.415203 3.883298 3.398907 2.158729 14 H 4.827034 4.468048 3.262271 2.162527 2.849306 15 S 4.959420 3.962415 2.600909 2.600909 3.962415 16 O 5.959406 4.930785 3.617684 3.617684 4.930785 17 O 5.671890 4.699791 3.457805 3.457805 4.699791 18 H 4.831446 4.412906 3.183649 2.161297 2.936745 19 H 4.239145 2.936745 2.161297 3.183649 4.412905 6 7 8 9 10 6 C 0.000000 7 H 4.827034 0.000000 8 H 2.157544 4.933477 0.000000 9 H 3.414479 2.797285 2.486772 0.000000 10 C 4.280937 1.109596 4.705465 2.804374 0.000000 11 C 3.816460 3.543497 5.370065 4.617959 2.694773 12 H 2.164924 5.368239 4.312380 4.995237 4.617959 13 H 1.089442 5.897650 2.484883 4.312380 5.370065 14 H 4.175488 4.202640 5.897649 5.368239 3.543496 15 S 4.959420 2.429092 5.982999 4.471408 1.779940 16 O 5.959406 3.364293 6.965585 5.349493 2.641712 17 O 5.671890 2.722557 6.655286 5.136612 2.638766 18 H 4.239145 4.386394 5.904051 5.286483 3.406609 19 H 4.831446 1.750109 5.029170 2.952681 1.109852 11 12 13 14 15 11 C 0.000000 12 H 2.804374 0.000000 13 H 4.705465 2.486772 0.000000 14 H 1.109596 2.797285 4.933477 0.000000 15 S 1.779940 4.471408 5.982999 2.429092 0.000000 16 O 2.641712 5.349493 6.965585 3.364293 1.446644 17 O 2.638766 5.136612 6.655286 2.722557 1.446104 18 H 1.109852 2.952681 5.029170 1.750109 2.429205 19 H 3.406609 5.286482 5.904051 4.386393 2.429205 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705404 3.467663 0.000000 19 H 2.705404 3.467663 3.849381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252305 0.6778979 0.6019971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705420257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293050816 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001355 0.000008829 -0.000246790 2 6 0.000019330 -0.000019539 -0.000041015 3 6 0.000032541 0.000011130 0.000152143 4 6 0.000032539 -0.000011269 0.000152127 5 6 0.000019331 0.000019571 -0.000041002 6 6 -0.000001356 -0.000008618 -0.000246776 7 1 0.000006027 -0.000033768 0.000022283 8 1 -0.000010641 -0.000003259 -0.000034440 9 1 0.000001482 -0.000001750 -0.000003605 10 6 0.000024025 0.000017097 0.000314002 11 6 0.000024024 -0.000017374 0.000313989 12 1 0.000001482 0.000001753 -0.000003597 13 1 -0.000010642 0.000003292 -0.000034430 14 1 0.000006031 0.000033747 0.000022305 15 16 -0.000081370 -0.000000002 0.000045647 16 8 0.000410710 0.000000078 -0.000272957 17 8 -0.000487450 0.000000127 -0.000217655 18 1 0.000007648 -0.000004905 0.000059884 19 1 0.000007646 0.000004861 0.000059889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487450 RMS 0.000127365 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035381835 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.54294 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152504 0.697663 -0.203813 2 6 0 1.944357 1.409080 -0.168320 3 6 0 0.740233 0.709737 -0.129424 4 6 0 0.740109 -0.709755 -0.130033 5 6 0 1.944110 -1.409276 -0.169530 6 6 0 3.152382 -0.698040 -0.204412 7 1 0 -0.666932 2.094008 0.753403 8 1 0 4.095750 1.242191 -0.229500 9 1 0 1.949950 2.497479 -0.167538 10 6 0 -0.605537 1.347842 -0.065620 11 6 0 -0.605774 -1.347679 -0.066777 12 1 0 1.949512 -2.497676 -0.169682 13 1 0 4.095532 -1.242711 -0.230567 14 1 0 -0.667299 -2.094537 0.751605 15 16 0 -1.745796 0.000084 0.160856 16 8 0 -2.712692 0.000631 -0.915204 17 8 0 -2.220967 -0.000461 1.526712 18 1 0 -0.823286 -1.933343 -0.984129 19 1 0 -0.822947 1.934332 -0.982468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393022 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818356 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 4.177815 2.852636 2.162337 3.259035 4.465685 8 H 1.089441 2.158723 3.398973 3.883338 3.415175 9 H 2.164900 1.088414 2.158909 3.428042 3.906759 10 C 3.816374 2.552697 1.490754 2.459394 3.756754 11 C 4.280988 3.756754 2.459394 1.490754 2.552697 12 H 3.414461 3.906759 3.428042 2.158909 1.088414 13 H 2.157561 3.415175 3.883338 3.398973 2.158723 14 H 4.827018 4.465685 3.259035 2.162338 2.852636 15 S 4.961144 3.963693 2.601579 2.601579 3.963693 16 O 5.949157 4.922365 3.611506 3.611506 4.922365 17 O 5.688259 4.712734 3.466392 3.466392 4.712734 18 H 4.830941 4.415562 3.187630 2.161215 2.932013 19 H 4.235548 2.932013 2.161215 3.187630 4.415562 6 7 8 9 10 6 C 0.000000 7 H 4.827018 0.000000 8 H 2.157561 4.937087 0.000000 9 H 3.414461 2.803390 2.486774 0.000000 10 C 4.280988 1.109653 4.705329 2.804027 0.000000 11 C 3.816374 3.538594 5.370124 4.618129 2.695522 12 H 2.164900 5.364832 4.312368 4.995155 4.618129 13 H 1.089441 5.897707 2.484902 4.312368 5.370124 14 H 4.177815 4.188545 5.897708 5.364832 3.538594 15 S 4.961144 2.428904 5.984887 4.472512 1.779869 16 O 5.949157 3.369216 6.954606 5.341675 2.641378 17 O 5.688259 2.720263 6.673033 5.148469 2.638760 18 H 4.235548 4.388966 5.903422 5.290543 3.414272 19 H 4.830942 1.750167 5.023903 2.944521 1.109887 11 12 13 14 15 11 C 0.000000 12 H 2.804027 0.000000 13 H 4.705329 2.486774 0.000000 14 H 1.109653 2.803389 4.937087 0.000000 15 S 1.779869 4.472512 5.984887 2.428904 0.000000 16 O 2.641378 5.341675 6.954606 3.369216 1.446649 17 O 2.638760 5.148469 6.673033 2.720263 1.446150 18 H 1.109887 2.944521 5.023903 1.750167 2.429023 19 H 3.414272 5.290543 5.903423 4.388966 2.429023 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.704600 3.463216 0.000000 19 H 2.704600 3.463216 3.867676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256260 0.6775265 0.6016365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489778706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356140534 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005704 0.000008739 -0.000222397 2 6 0.000015780 -0.000019300 -0.000037106 3 6 0.000029896 0.000011348 0.000137048 4 6 0.000029894 -0.000011470 0.000137038 5 6 0.000015786 0.000019329 -0.000037088 6 6 -0.000005705 -0.000008546 -0.000222422 7 1 0.000005452 -0.000032584 0.000017905 8 1 -0.000011031 -0.000003248 -0.000030947 9 1 0.000001201 -0.000001731 -0.000003254 10 6 0.000020469 0.000015352 0.000284207 11 6 0.000020465 -0.000015597 0.000284192 12 1 0.000001203 0.000001733 -0.000003258 13 1 -0.000011029 0.000003276 -0.000030949 14 1 0.000005460 0.000032569 0.000017940 15 16 -0.000073962 -0.000000021 0.000041461 16 8 0.000381021 0.000000071 -0.000236507 17 8 -0.000433813 0.000000137 -0.000208920 18 1 0.000007307 -0.000002578 0.000056528 19 1 0.000007309 0.000002519 0.000056530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433813 RMS 0.000115265 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 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039271341 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.78729 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152801 0.697676 -0.213612 2 6 0 1.944921 1.409040 -0.169957 3 6 0 0.741017 0.709704 -0.123368 4 6 0 0.740893 -0.709728 -0.123977 5 6 0 1.944674 -1.409235 -0.171167 6 6 0 3.152679 -0.698045 -0.214212 7 1 0 -0.664429 2.086820 0.772851 8 1 0 4.095844 1.242206 -0.245834 9 1 0 1.950483 2.497442 -0.169262 10 6 0 -0.604218 1.348176 -0.053120 11 6 0 -0.604454 -1.348024 -0.054277 12 1 0 1.950045 -2.497638 -0.171407 13 1 0 4.095626 -1.242712 -0.246902 14 1 0 -0.664795 -2.087366 0.771060 15 16 0 -1.746292 0.000084 0.161403 16 8 0 -2.701693 0.000634 -0.924879 17 8 0 -2.236012 -0.000457 1.522158 18 1 0 -0.821755 -1.942435 -0.966073 19 1 0 -0.821414 1.943407 -0.964405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393063 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393063 0.000000 6 C 1.395720 2.429083 2.793944 2.413502 1.402469 7 H 4.180201 2.856043 2.162160 3.255750 4.463293 8 H 1.089441 2.158718 3.399032 3.883374 3.415150 9 H 2.164878 1.088416 2.158916 3.427988 3.906682 10 C 3.816294 2.552540 1.490717 2.459535 3.756874 11 C 4.281033 3.756874 2.459535 1.490717 2.552540 12 H 3.414445 3.906682 3.427988 2.158916 1.088416 13 H 2.157576 3.415150 3.883374 3.399032 2.158718 14 H 4.827015 4.463293 3.255750 2.162160 2.856043 15 S 4.962699 3.964846 2.602184 2.602184 3.964847 16 O 5.938592 4.913709 3.605198 3.605198 4.913709 17 O 5.704349 4.725477 3.474879 3.474879 4.725477 18 H 4.830473 4.418221 3.191590 2.161147 2.927337 19 H 4.232012 2.927337 2.161147 3.191590 4.418221 6 7 8 9 10 6 C 0.000000 7 H 4.827015 0.000000 8 H 2.157576 4.940778 0.000000 9 H 3.414445 2.809618 2.486776 0.000000 10 C 4.281033 1.109706 4.705204 2.803711 0.000000 11 C 3.816294 3.533538 5.370176 4.618283 2.696201 12 H 2.164878 5.361375 4.312357 4.995080 4.618283 13 H 1.089441 5.897780 2.484919 4.312357 5.370176 14 H 4.180201 4.174186 5.897779 5.361375 3.533538 15 S 4.962699 2.428737 5.986590 4.473509 1.779805 16 O 5.938592 3.374152 6.943278 5.333643 2.641067 17 O 5.704349 2.718098 6.690471 5.160149 2.638762 18 H 4.232012 4.391298 5.902835 5.294593 3.421831 19 H 4.830473 1.750221 5.018710 2.936430 1.109917 11 12 13 14 15 11 C 0.000000 12 H 2.803711 0.000000 13 H 4.705204 2.486776 0.000000 14 H 1.109706 2.809618 4.940779 0.000000 15 S 1.779805 4.473509 5.986590 2.428737 0.000000 16 O 2.641067 5.333643 6.943278 3.374152 1.446651 17 O 2.638762 5.160149 6.690472 2.718098 1.446195 18 H 1.109917 2.936429 5.018710 1.750221 2.428857 19 H 3.421831 5.294592 5.902834 4.391298 2.428857 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.703956 3.458713 0.000000 19 H 2.703956 3.458713 3.885842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259805 0.6771914 0.6013111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295135410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412844135 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009408 0.000008653 -0.000198389 2 6 0.000012614 -0.000019086 -0.000033205 3 6 0.000027386 0.000011556 0.000122192 4 6 0.000027385 -0.000011667 0.000122185 5 6 0.000012615 0.000019112 -0.000033190 6 6 -0.000009410 -0.000008482 -0.000198380 7 1 0.000004887 -0.000031344 0.000013596 8 1 -0.000011348 -0.000003239 -0.000027518 9 1 0.000000954 -0.000001714 -0.000002907 10 6 0.000017003 0.000013757 0.000254596 11 6 0.000017001 -0.000013981 0.000254587 12 1 0.000000953 0.000001716 -0.000002901 13 1 -0.000011349 0.000003265 -0.000027512 14 1 0.000004892 0.000031330 0.000013615 15 16 -0.000067323 -0.000000001 0.000037343 16 8 0.000350534 0.000000054 -0.000201115 17 8 -0.000381350 0.000000109 -0.000199267 18 1 0.000006984 -0.000000278 0.000053134 19 1 0.000006982 0.000000239 0.000053135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381350 RMS 0.000103351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043981005 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.03164 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152967 0.697688 -0.223398 2 6 0 1.945407 1.409005 -0.171595 3 6 0 0.741779 0.709675 -0.117321 4 6 0 0.741654 -0.709704 -0.117930 5 6 0 1.945160 -1.409198 -0.172805 6 6 0 3.152844 -0.698048 -0.223997 7 1 0 -0.661944 2.079501 0.792271 8 1 0 4.095762 1.242221 -0.262143 9 1 0 1.950941 2.497409 -0.170986 10 6 0 -0.602910 1.348475 -0.040599 11 6 0 -0.603146 -1.348334 -0.041757 12 1 0 1.950503 -2.497604 -0.173130 13 1 0 4.095544 -1.242713 -0.263209 14 1 0 -0.662309 -2.080065 0.790485 15 16 0 -1.746728 0.000084 0.161946 16 8 0 -2.690518 0.000637 -0.934436 17 8 0 -2.250947 -0.000454 1.517443 18 1 0 -0.820247 -1.951456 -0.947893 19 1 0 -0.819905 1.952414 -0.946216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437382 1.419379 0.000000 5 C 2.429058 2.818204 2.437382 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 4.182647 2.859525 2.161994 3.252417 4.460873 8 H 1.089440 2.158713 3.399085 3.883406 3.415127 9 H 2.164858 1.088419 2.158923 3.427939 3.906612 10 C 3.816222 2.552400 1.490685 2.459662 3.756981 11 C 4.281073 3.756981 2.459662 1.490685 2.552400 12 H 3.414430 3.906612 3.427939 2.158923 1.088419 13 H 2.157589 3.415127 3.883406 3.399085 2.158713 14 H 4.827027 4.460873 3.252418 2.161994 2.859525 15 S 4.964086 3.965876 2.602725 2.602725 3.965876 16 O 5.927712 4.904817 3.598760 3.598761 4.904818 17 O 5.720158 4.738018 3.483266 3.483266 4.738017 18 H 4.830040 4.420880 3.195527 2.161093 2.922718 19 H 4.228536 2.922718 2.161093 3.195528 4.420881 6 7 8 9 10 6 C 0.000000 7 H 4.827027 0.000000 8 H 2.157589 4.944552 0.000000 9 H 3.414430 2.815968 2.486778 0.000000 10 C 4.281073 1.109755 4.705092 2.803427 0.000000 11 C 3.816222 3.528330 5.370222 4.618420 2.696810 12 H 2.164858 5.357870 4.312348 4.995014 4.618420 13 H 1.089440 5.897867 2.484934 4.312348 5.370222 14 H 4.182647 4.159567 5.897867 5.357870 3.528330 15 S 4.964086 2.428589 5.988109 4.474398 1.779748 16 O 5.927712 3.379099 6.931602 5.325399 2.640781 17 O 5.720158 2.716067 6.707598 5.171651 2.638774 18 H 4.228536 4.393387 5.902285 5.298629 3.429281 19 H 4.830040 1.750269 5.013593 2.928411 1.109942 11 12 13 14 15 11 C 0.000000 12 H 2.803427 0.000000 13 H 4.705092 2.486778 0.000000 14 H 1.109755 2.815968 4.944552 0.000000 15 S 1.779748 4.474398 5.988109 2.428589 0.000000 16 O 2.640781 5.325399 6.931602 3.379099 1.446649 17 O 2.638774 5.171651 6.707598 2.716067 1.446239 18 H 1.109942 2.928411 5.013593 1.750269 2.428707 19 H 3.429281 5.298630 5.902286 4.393387 2.428707 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.703473 3.454155 0.000000 19 H 2.703473 3.454155 3.903871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262948 0.6768925 0.6010210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121485254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463232323 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012474 0.000008562 -0.000174670 2 6 0.000009814 -0.000018896 -0.000029324 3 6 0.000025009 0.000011750 0.000107568 4 6 0.000025019 -0.000011848 0.000107555 5 6 0.000009817 0.000018912 -0.000029306 6 6 -0.000012485 -0.000008404 -0.000174681 7 1 0.000004330 -0.000030042 0.000009327 8 1 -0.000011605 -0.000003232 -0.000024119 9 1 0.000000733 -0.000001697 -0.000002563 10 6 0.000013624 0.000012330 0.000225158 11 6 0.000013625 -0.000012517 0.000225142 12 1 0.000000736 0.000001702 -0.000002562 13 1 -0.000011599 0.000003252 -0.000024134 14 1 0.000004338 0.000030032 0.000009359 15 16 -0.000061436 -0.000000015 0.000033264 16 8 0.000319242 0.000000045 -0.000166760 17 8 -0.000330025 0.000000120 -0.000188660 18 1 0.000006666 0.000001957 0.000049704 19 1 0.000006669 -0.000002011 0.000049701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330025 RMS 0.000091621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049802479 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.27599 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.153001 0.697699 -0.233169 2 6 0 1.945817 1.408974 -0.173233 3 6 0 0.742518 0.709649 -0.111280 4 6 0 0.742393 -0.709683 -0.111890 5 6 0 1.945570 -1.409166 -0.174443 6 6 0 3.152878 -0.698051 -0.233769 7 1 0 -0.659479 2.072056 0.811654 8 1 0 4.095504 1.242234 -0.278424 9 1 0 1.951324 2.497381 -0.172708 10 6 0 -0.601615 1.348738 -0.028059 11 6 0 -0.601851 -1.348608 -0.029216 12 1 0 1.950886 -2.497573 -0.174853 13 1 0 4.095286 -1.242713 -0.279492 14 1 0 -0.659842 -2.072636 0.809876 15 16 0 -1.747107 0.000083 0.162484 16 8 0 -2.679171 0.000640 -0.943877 17 8 0 -2.265769 -0.000451 1.512566 18 1 0 -0.818763 -1.960406 -0.929589 19 1 0 -0.818420 1.961346 -0.927906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413592 1.402426 7 H 4.185154 2.863083 2.161841 3.249038 4.458427 8 H 1.089440 2.158709 3.399132 3.883435 3.415106 9 H 2.164841 1.088421 2.158929 3.427896 3.906551 10 C 3.816158 2.552276 1.490656 2.459773 3.757075 11 C 4.281108 3.757075 2.459773 1.490656 2.552276 12 H 3.414417 3.906551 3.427896 2.158929 1.088421 13 H 2.157601 3.415106 3.883435 3.399132 2.158709 14 H 4.827056 4.458427 3.249038 2.161841 2.863083 15 S 4.965306 3.966782 2.603202 2.603202 3.966782 16 O 5.916521 4.895692 3.592194 3.592194 4.895692 17 O 5.735684 4.750353 3.491548 3.491548 4.750353 18 H 4.829641 4.423539 3.199440 2.161053 2.918158 19 H 4.225121 2.918158 2.161053 3.199440 4.423539 6 7 8 9 10 6 C 0.000000 7 H 4.827056 0.000000 8 H 2.157601 4.948407 0.000000 9 H 3.414417 2.822439 2.486780 0.000000 10 C 4.281108 1.109799 4.704992 2.803177 0.000000 11 C 3.816158 3.522971 5.370262 4.618542 2.697347 12 H 2.164841 5.354317 4.312340 4.994955 4.618542 13 H 1.089440 5.897972 2.484947 4.312340 5.370262 14 H 4.185154 4.144692 5.897972 5.354317 3.522971 15 S 4.965306 2.428462 5.989444 4.475180 1.779699 16 O 5.916521 3.384052 6.919581 5.316944 2.640517 17 O 5.735684 2.714172 6.724411 5.182971 2.638796 18 H 4.225121 4.395230 5.901774 5.302652 3.436618 19 H 4.829641 1.750311 5.008552 2.920469 1.109963 11 12 13 14 15 11 C 0.000000 12 H 2.803177 0.000000 13 H 4.704992 2.486780 0.000000 14 H 1.109799 2.822440 4.948407 0.000000 15 S 1.779699 4.475180 5.989444 2.428462 0.000000 16 O 2.640517 5.316944 6.919581 3.384052 1.446644 17 O 2.638796 5.182971 6.724411 2.714172 1.446282 18 H 1.109963 2.920468 5.008552 1.750311 2.428572 19 H 3.436618 5.302651 5.901774 4.395230 2.428572 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.703150 3.449546 0.000000 19 H 2.703150 3.449546 3.921753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265697 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968812959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507368404 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014935 0.000008484 -0.000151253 2 6 0.000007397 -0.000018721 -0.000025467 3 6 0.000022772 0.000011922 0.000093142 4 6 0.000022769 -0.000012008 0.000093126 5 6 0.000007397 0.000018742 -0.000025443 6 6 -0.000014935 -0.000008354 -0.000151249 7 1 0.000003785 -0.000028683 0.000005127 8 1 -0.000011788 -0.000003223 -0.000020786 9 1 0.000000546 -0.000001686 -0.000002226 10 6 0.000010335 0.000011063 0.000195858 11 6 0.000010335 -0.000011235 0.000195852 12 1 0.000000544 0.000001687 -0.000002223 13 1 -0.000011790 0.000003244 -0.000020776 14 1 0.000003789 0.000028677 0.000005144 15 16 -0.000056281 0.000000004 0.000029263 16 8 0.000287130 0.000000028 -0.000133422 17 8 -0.000279791 0.000000090 -0.000177128 18 1 0.000006362 0.000004164 0.000046232 19 1 0.000006360 -0.000004197 0.000046228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287130 RMS 0.000080079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057206990 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.52035 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152903 0.697709 -0.242928 2 6 0 1.946149 1.408947 -0.174870 3 6 0 0.743234 0.709626 -0.105247 4 6 0 0.743109 -0.709665 -0.105856 5 6 0 1.945902 -1.409138 -0.176080 6 6 0 3.152781 -0.698053 -0.243527 7 1 0 -0.657035 2.064484 0.830998 8 1 0 4.095070 1.242247 -0.294682 9 1 0 1.951633 2.497356 -0.174430 10 6 0 -0.600333 1.348965 -0.015501 11 6 0 -0.600569 -1.348846 -0.016660 12 1 0 1.951195 -2.497547 -0.176574 13 1 0 4.094852 -1.242711 -0.295749 14 1 0 -0.657397 -2.065082 0.829224 15 16 0 -1.747426 0.000083 0.163018 16 8 0 -2.667651 0.000643 -0.953198 17 8 0 -2.280477 -0.000447 1.507528 18 1 0 -0.817302 -1.969277 -0.911169 19 1 0 -0.816957 1.970202 -0.909477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818085 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 4.187722 2.866717 2.161700 3.245613 4.455955 8 H 1.089439 2.158705 3.399173 3.883459 3.415089 9 H 2.164826 1.088422 2.158933 3.427859 3.906498 10 C 3.816103 2.552169 1.490631 2.459870 3.757157 11 C 4.281138 3.757157 2.459870 1.490631 2.552169 12 H 3.414406 3.906498 3.427859 2.158933 1.088422 13 H 2.157612 3.415089 3.883459 3.399173 2.158705 14 H 4.827102 4.455955 3.245613 2.161700 2.866716 15 S 4.966357 3.967564 2.603614 2.603614 3.967564 16 O 5.905018 4.886335 3.585501 3.585501 4.886335 17 O 5.750925 4.762481 3.499725 3.499725 4.762481 18 H 4.829274 4.426194 3.203327 2.161026 2.913659 19 H 4.221767 2.913659 2.161026 3.203327 4.426194 6 7 8 9 10 6 C 0.000000 7 H 4.827102 0.000000 8 H 2.157612 4.952346 0.000000 9 H 3.414406 2.829030 2.486782 0.000000 10 C 4.281138 1.109840 4.704906 2.802960 0.000000 11 C 3.816103 3.517461 5.370297 4.618646 2.697811 12 H 2.164826 5.350719 4.312332 4.994904 4.618646 13 H 1.089439 5.898095 2.484959 4.312332 5.370297 14 H 4.187722 4.129567 5.898096 5.350719 3.517461 15 S 4.966357 2.428354 5.990595 4.475855 1.779656 16 O 5.905018 3.389008 6.907215 5.308280 2.640275 17 O 5.750925 2.712416 6.740909 5.194108 2.638829 18 H 4.221767 4.396824 5.901300 5.306655 3.443839 19 H 4.829275 1.750348 5.003589 2.912606 1.109980 11 12 13 14 15 11 C 0.000000 12 H 2.802960 0.000000 13 H 4.704906 2.486782 0.000000 14 H 1.109839 2.829029 4.952346 0.000000 15 S 1.779656 4.475855 5.990595 2.428354 0.000000 16 O 2.640275 5.308280 6.907215 3.389007 1.446635 17 O 2.638829 5.194108 6.740909 2.712416 1.446323 18 H 1.109980 2.912606 5.003589 1.750348 2.428454 19 H 3.443839 5.306656 5.901300 4.396824 2.428454 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.702988 3.444890 0.000000 19 H 2.702988 3.444890 3.939479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268055 0.6764034 0.6005461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837088585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545308200 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016792 0.000008428 -0.000128075 2 6 0.000005355 -0.000018575 -0.000021614 3 6 0.000020649 0.000012062 0.000078869 4 6 0.000020648 -0.000012131 0.000078865 5 6 0.000005362 0.000018591 -0.000021609 6 6 -0.000016794 -0.000008314 -0.000128092 7 1 0.000003246 -0.000027266 0.000000966 8 1 -0.000011912 -0.000003217 -0.000017474 9 1 0.000000384 -0.000001674 -0.000001887 10 6 0.000007119 0.000009954 0.000166701 11 6 0.000007115 -0.000010098 0.000166690 12 1 0.000000386 0.000001675 -0.000001886 13 1 -0.000011910 0.000003234 -0.000017476 14 1 0.000003252 0.000027266 0.000000997 15 16 -0.000051881 -0.000000019 0.000025377 16 8 0.000254211 0.000000027 -0.000101040 17 8 -0.000230570 0.000000101 -0.000164743 18 1 0.000006066 0.000006304 0.000042719 19 1 0.000006066 -0.000006350 0.000042713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254211 RMS 0.000068745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066958853 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.76470 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895928 0.724683 0.426950 2 6 0 1.846531 1.414177 -0.077040 3 6 0 0.697508 0.733083 -0.667131 4 6 0 0.697198 -0.732350 -0.667646 5 6 0 1.845949 -1.414358 -0.078097 6 6 0 2.895635 -0.725672 0.426399 7 1 0 -0.543509 2.476500 -0.797864 8 1 0 3.763587 1.230588 0.849303 9 1 0 1.828722 2.504058 -0.076922 10 6 0 -0.429116 1.422543 -1.023340 11 6 0 -0.429758 -1.421049 -1.024272 12 1 0 1.827703 -2.504232 -0.078813 13 1 0 3.763099 -1.232249 0.848349 14 1 0 -0.544600 -2.475123 -0.799559 15 16 0 -1.775281 -0.000007 0.359367 16 8 0 -3.084112 -0.000061 -0.201892 17 8 0 -1.376722 -0.000835 1.724228 18 1 0 -1.142503 -1.087962 -1.773163 19 1 0 -1.142053 1.090273 -1.772387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353012 0.000000 3 C 2.455633 1.460256 0.000000 4 C 2.855783 2.505465 1.465433 0.000000 5 C 2.435780 2.828535 2.505470 1.460250 0.000000 6 C 1.450356 2.435780 2.855790 2.455627 1.353014 7 H 4.049538 2.713007 2.143996 3.442823 4.622375 8 H 1.089566 2.137036 3.456577 3.944236 3.396049 9 H 2.135179 1.090027 2.182738 3.479028 3.918454 10 C 3.694086 2.464573 1.368036 2.457370 3.757315 11 C 4.215495 3.757292 2.457349 1.368035 2.464576 12 H 3.438429 3.918455 3.479033 2.182735 1.090027 13 H 2.181547 3.396049 3.944243 3.456571 2.137037 14 H 4.855957 4.622358 3.442812 2.143997 2.713016 15 S 4.727572 3.912529 2.775933 2.775650 3.912169 16 O 6.056532 5.130974 3.880026 3.879624 5.130406 17 O 4.523809 3.954261 3.249564 3.249203 3.953736 18 H 4.943188 4.251100 2.815165 2.175576 3.451178 19 H 4.612594 3.451195 2.175582 2.815182 4.251111 6 7 8 9 10 6 C 0.000000 7 H 4.855970 0.000000 8 H 2.181546 4.776666 0.000000 9 H 3.438429 2.479516 2.494658 0.000000 10 C 4.215513 1.083858 4.595911 2.676418 0.000000 11 C 3.694081 3.905776 5.303358 4.626518 2.843593 12 H 2.135180 5.563037 4.307892 5.008291 4.626546 13 H 1.089566 5.917069 2.462838 4.307892 5.303377 14 H 4.049540 4.951623 5.917053 5.563012 3.905793 15 S 4.727424 2.998255 5.695038 4.410162 2.397434 16 O 6.056290 3.597666 7.036370 5.515630 3.122112 17 O 4.523582 3.632132 5.357675 4.448989 3.236216 18 H 4.612579 3.743713 6.026834 4.960647 2.715473 19 H 4.943202 1.797102 5.564014 3.701202 1.086165 11 12 13 14 15 11 C 0.000000 12 H 2.676436 0.000000 13 H 4.595911 2.494659 0.000000 14 H 1.083862 2.479546 4.776673 0.000000 15 S 2.396716 4.409607 5.694837 2.997312 0.000000 16 O 3.121075 5.514703 7.036021 3.596145 1.424097 17 O 3.235429 4.448179 5.357360 3.630982 1.421863 18 H 1.086181 3.701185 5.563997 1.797111 2.476235 19 H 2.715470 4.960656 6.026846 3.743713 2.476704 16 17 18 19 16 O 0.000000 17 O 2.573931 0.000000 18 H 2.724384 3.669939 0.000000 19 H 2.725229 3.670409 2.178235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898166 0.6993264 0.6532659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4227842570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.014244 0.000024 -0.026977 Rot= 0.999997 0.000031 0.002403 0.000002 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376862747879E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060565 -0.000028172 0.000116851 2 6 -0.000013530 0.000135270 0.000078762 3 6 0.000148429 0.000142966 -0.000151274 4 6 0.000174246 -0.000131785 -0.000150456 5 6 -0.000014076 -0.000134984 0.000077477 6 6 0.000060864 0.000029005 0.000116726 7 1 0.000260475 0.000144395 -0.000374229 8 1 0.000000487 -0.000009530 0.000013335 9 1 0.000014667 0.000010502 0.000024352 10 6 0.001487781 0.001538698 -0.002348616 11 6 0.001470058 -0.001553691 -0.002357832 12 1 0.000014164 -0.000010553 0.000025011 13 1 0.000000610 0.000009346 0.000013624 14 1 0.000262305 -0.000147488 -0.000376767 15 16 -0.003902183 0.000007338 0.004231565 16 8 -0.000440074 0.000004285 -0.000400979 17 8 0.000245295 0.000001150 0.000981167 18 1 0.000088080 -0.000108851 0.000234162 19 1 0.000081836 0.000102100 0.000247122 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231565 RMS 0.000987460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004370 at pt 19 Maximum DWI gradient std dev = 0.054399065 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.24430 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895746 0.725467 0.427400 2 6 0 1.847534 1.414717 -0.076030 3 6 0 0.696191 0.735241 -0.668724 4 6 0 0.695900 -0.734510 -0.669257 5 6 0 1.846957 -1.414898 -0.077079 6 6 0 2.895456 -0.726450 0.426853 7 1 0 -0.526994 2.487301 -0.820897 8 1 0 3.763817 1.230244 0.850288 9 1 0 1.829597 2.504693 -0.075539 10 6 0 -0.417622 1.430851 -1.036298 11 6 0 -0.418229 -1.429403 -1.037304 12 1 0 1.828574 -2.504867 -0.077399 13 1 0 3.763330 -1.231896 0.849345 14 1 0 -0.528023 -2.485964 -0.822643 15 16 0 -1.783788 -0.000001 0.368621 16 8 0 -3.086160 -0.000037 -0.203593 17 8 0 -1.375756 -0.000828 1.728693 18 1 0 -1.147867 -1.087438 -1.764956 19 1 0 -1.147572 1.089611 -1.763963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351760 0.000000 3 C 2.457565 1.462383 0.000000 4 C 2.858935 2.509453 1.469751 0.000000 5 C 2.436312 2.829614 2.509462 1.462373 0.000000 6 C 1.451917 2.436314 2.858950 2.457553 1.351761 7 H 4.046906 2.709916 2.142207 3.449424 4.627749 8 H 1.089578 2.136407 3.458721 3.947326 3.395752 9 H 2.134307 1.090124 2.183447 3.482845 3.919630 10 C 3.690309 2.460347 1.363658 2.462404 3.761210 11 C 4.215596 3.761216 2.462410 1.363678 2.460347 12 H 3.439293 3.919630 3.482852 2.183440 1.090125 13 H 2.182203 3.395755 3.947341 3.458710 2.136408 14 H 4.857787 4.627744 3.449428 2.142221 2.709904 15 S 4.735800 3.922454 2.786927 2.786673 3.922103 16 O 6.058689 5.134116 3.881129 3.880757 5.133564 17 O 4.524002 3.956058 3.253055 3.252723 3.955538 18 H 4.944072 4.252725 2.815036 2.173612 3.453277 19 H 4.613361 3.453328 2.173612 2.814994 4.252687 6 7 8 9 10 6 C 0.000000 7 H 4.857802 0.000000 8 H 2.182200 4.773270 0.000000 9 H 3.439294 2.471716 2.494510 0.000000 10 C 4.215595 1.083719 4.591718 2.669492 0.000000 11 C 3.690312 3.924185 5.303416 4.631935 2.860254 12 H 2.134309 5.569850 4.307763 5.009561 4.631928 13 H 1.089578 5.918531 2.462140 4.307764 5.303417 14 H 4.046893 4.973266 5.918513 5.569848 3.924191 15 S 4.735657 3.030042 5.702756 4.418973 2.426426 16 O 6.058454 3.621774 7.038923 5.518582 3.140372 17 O 4.523777 3.662184 5.357456 4.450525 3.257745 18 H 4.613328 3.749065 6.027916 4.962139 2.721392 19 H 4.944070 1.796672 5.565593 3.703616 1.085711 11 12 13 14 15 11 C 0.000000 12 H 2.669487 0.000000 13 H 4.591720 2.494512 0.000000 14 H 1.083723 2.471699 4.773253 0.000000 15 S 2.425813 4.418422 5.702559 3.029203 0.000000 16 O 3.139430 5.517673 7.038585 3.620376 1.422534 17 O 3.257058 4.449709 5.357143 3.661130 1.419960 18 H 1.085720 3.703532 5.565545 1.796673 2.477713 19 H 2.721288 4.962078 6.027913 3.748955 2.477890 16 17 18 19 16 O 0.000000 17 O 2.580545 0.000000 18 H 2.716114 3.665820 0.000000 19 H 2.716655 3.666030 2.177049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744228 0.6972956 0.6517787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1145765078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000256 -0.000002 -0.000263 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318149695323E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.06D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024634 0.000084025 0.000163660 2 6 0.000142231 0.000159743 0.000192568 3 6 -0.000051491 0.000356283 -0.000337048 4 6 -0.000051374 -0.000358522 -0.000339218 5 6 0.000142928 -0.000160107 0.000194103 6 6 0.000024932 -0.000083181 0.000164557 7 1 0.000408078 0.000217286 -0.000586535 8 1 0.000002353 -0.000010655 0.000024806 9 1 0.000020957 0.000013849 0.000035466 10 6 0.002750330 0.002286194 -0.003668514 11 6 0.002758904 -0.002289569 -0.003677921 12 1 0.000021081 -0.000013897 0.000035713 13 1 0.000002386 0.000010801 0.000024966 14 1 0.000408735 -0.000217680 -0.000587301 15 16 -0.006250442 0.000001482 0.006825820 16 8 -0.000715305 0.000003474 -0.000608383 17 8 0.000336698 0.000000027 0.001650745 18 1 0.000011463 -0.000083118 0.000245244 19 1 0.000012902 0.000083566 0.000247272 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825820 RMS 0.001589399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003107 at pt 14 Maximum DWI gradient std dev = 0.030192702 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.48857 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895645 0.726095 0.427934 2 6 0 1.848457 1.415162 -0.075153 3 6 0 0.695225 0.737057 -0.670224 4 6 0 0.694936 -0.736330 -0.670764 5 6 0 1.847883 -1.415345 -0.076197 6 6 0 2.895356 -0.727076 0.427390 7 1 0 -0.509562 2.497945 -0.845411 8 1 0 3.763951 1.229931 0.851472 9 1 0 1.830401 2.505216 -0.074096 10 6 0 -0.406473 1.438764 -1.049483 11 6 0 -0.407061 -1.437326 -1.050524 12 1 0 1.829383 -2.505392 -0.075947 13 1 0 3.763466 -1.231578 0.850536 14 1 0 -0.510574 -2.496612 -0.847196 15 16 0 -1.792369 0.000001 0.378031 16 8 0 -3.088187 -0.000030 -0.205229 17 8 0 -1.374914 -0.000829 1.733378 18 1 0 -1.151922 -1.087753 -1.758280 19 1 0 -1.151630 1.089924 -1.757271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350745 0.000000 3 C 2.459253 1.464200 0.000000 4 C 2.861633 2.512824 1.473388 0.000000 5 C 2.436743 2.830507 2.512832 1.464191 0.000000 6 C 1.453171 2.436745 2.861646 2.459242 1.350745 7 H 4.044292 2.706654 2.140777 3.455699 4.632825 8 H 1.089583 2.135898 3.460573 3.949967 3.395493 9 H 2.133553 1.090204 2.184120 3.486103 3.920600 10 C 3.687092 2.456540 1.360135 2.467300 3.765016 11 C 4.215934 3.765023 2.467307 1.360151 2.456536 12 H 3.439959 3.920600 3.486109 2.184114 1.090205 13 H 2.182702 3.395496 3.949980 3.460563 2.135899 14 H 4.859436 4.632823 3.455703 2.140788 2.706639 15 S 4.744173 3.932387 2.798252 2.798006 3.932042 16 O 6.060891 5.137134 3.882489 3.882123 5.136589 17 O 4.524409 3.958022 3.256878 3.256553 3.957503 18 H 4.944935 4.254383 2.815271 2.171883 3.454787 19 H 4.613884 3.454826 2.171879 2.815228 4.254346 6 7 8 9 10 6 C 0.000000 7 H 4.859449 0.000000 8 H 2.182700 4.769716 0.000000 9 H 3.439960 2.463820 2.494322 0.000000 10 C 4.215933 1.083575 4.587993 2.663138 0.000000 11 C 3.687091 3.941945 5.303696 4.637164 2.876091 12 H 2.133555 5.576390 4.307586 5.010608 4.637154 13 H 1.089583 5.919827 2.461509 4.307588 5.303696 14 H 4.044278 4.994557 5.919811 5.576390 3.941946 15 S 4.744032 3.063026 5.710479 4.427751 2.455309 16 O 6.060659 3.646782 7.041393 5.521409 3.158240 17 O 4.524184 3.693624 5.357282 4.452108 3.279424 18 H 4.613860 3.755420 6.028953 4.963885 2.727889 19 H 4.944929 1.796180 5.566694 3.705218 1.085317 11 12 13 14 15 11 C 0.000000 12 H 2.663127 0.000000 13 H 4.587990 2.494324 0.000000 14 H 1.083579 2.463798 4.769698 0.000000 15 S 2.454741 4.427208 5.710285 3.062230 0.000000 16 O 3.157337 5.520511 7.041058 3.645426 1.421033 17 O 3.278776 4.451293 5.356968 3.692611 1.418180 18 H 1.085329 3.705149 5.566655 1.796186 2.481371 19 H 2.727795 4.963828 6.028947 3.755320 2.481530 16 17 18 19 16 O 0.000000 17 O 2.587180 0.000000 18 H 2.710024 3.663714 0.000000 19 H 2.710551 3.663909 2.177677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9591958 0.6951852 0.6503044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8023679518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000301 0.000000 -0.000325 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238070096378E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028164 0.000104238 0.000215932 2 6 0.000209227 0.000146770 0.000218719 3 6 -0.000081322 0.000411029 -0.000429302 4 6 -0.000080441 -0.000412494 -0.000431113 5 6 0.000210104 -0.000147264 0.000220117 6 6 0.000028429 -0.000103441 0.000216943 7 1 0.000514771 0.000253235 -0.000738389 8 1 0.000000780 -0.000010434 0.000036405 9 1 0.000023072 0.000012903 0.000042698 10 6 0.003400853 0.002603457 -0.004492395 11 6 0.003406054 -0.002605532 -0.004503108 12 1 0.000023192 -0.000012967 0.000042953 13 1 0.000000797 0.000010577 0.000036612 14 1 0.000515243 -0.000253284 -0.000739423 15 16 -0.007670896 0.000001307 0.008437956 16 8 -0.000878806 0.000002815 -0.000698194 17 8 0.000335687 -0.000000641 0.002127085 18 1 0.000007666 -0.000090534 0.000218103 19 1 0.000007427 0.000090261 0.000218402 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437956 RMS 0.001946969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016391072 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.73287 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895624 0.726585 0.428563 2 6 0 1.849324 1.415496 -0.074411 3 6 0 0.694592 0.738558 -0.671680 4 6 0 0.694305 -0.737835 -0.672224 5 6 0 1.848752 -1.415681 -0.075451 6 6 0 2.895335 -0.727563 0.428022 7 1 0 -0.491358 2.508218 -0.871225 8 1 0 3.763983 1.229664 0.852882 9 1 0 1.831144 2.505612 -0.072636 10 6 0 -0.395635 1.446168 -1.062879 11 6 0 -0.396209 -1.444735 -1.063949 12 1 0 1.830130 -2.505790 -0.074478 13 1 0 3.763499 -1.231307 0.851954 14 1 0 -0.492356 -2.506884 -0.873044 15 16 0 -1.801013 0.000002 0.387587 16 8 0 -3.090212 -0.000024 -0.206747 17 8 0 -1.374265 -0.000831 1.738312 18 1 0 -1.154572 -1.088783 -1.753336 19 1 0 -1.154282 1.090952 -1.752316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349935 0.000000 3 C 2.460736 1.465736 0.000000 4 C 2.863924 2.515608 1.476394 0.000000 5 C 2.437062 2.831177 2.515615 1.465728 0.000000 6 C 1.454148 2.437064 2.863936 2.460727 1.349936 7 H 4.041697 2.703284 2.139624 3.461540 4.637494 8 H 1.089580 2.135492 3.462173 3.952205 3.395256 9 H 2.132898 1.090268 2.184738 3.488819 3.921333 10 C 3.684370 2.453130 1.357329 2.471933 3.768615 11 C 4.216442 3.768624 2.471941 1.357342 2.453125 12 H 3.440432 3.921333 3.488824 2.184734 1.090269 13 H 2.183073 3.395259 3.952217 3.462164 2.135493 14 H 4.860855 4.637494 3.461545 2.139633 2.703270 15 S 4.752683 3.942337 2.809903 2.809665 3.941998 16 O 6.063151 5.140061 3.884122 3.883761 5.139522 17 O 4.525100 3.960237 3.261123 3.260804 3.959719 18 H 4.945739 4.256007 2.815770 2.170326 3.455736 19 H 4.614189 3.455770 2.170321 2.815730 4.255972 6 7 8 9 10 6 C 0.000000 7 H 4.860865 0.000000 8 H 2.183070 4.766044 0.000000 9 H 3.440433 2.455966 2.494092 0.000000 10 C 4.216441 1.083441 4.584696 2.657357 0.000000 11 C 3.684368 3.958792 5.304135 4.642094 2.890903 12 H 2.132899 5.582507 4.307367 5.011402 4.642083 13 H 1.089580 5.920912 2.460971 4.307368 5.304135 14 H 4.041684 5.015103 5.920899 5.582510 3.958790 15 S 4.752543 3.096926 5.718195 4.436490 2.484016 16 O 6.062921 3.672445 7.043787 5.524123 3.175717 17 O 4.524874 3.726196 5.357211 4.453811 3.301241 18 H 4.614168 3.762498 6.029905 4.965775 2.734720 19 H 4.945733 1.795671 5.567373 3.706124 1.084919 11 12 13 14 15 11 C 0.000000 12 H 2.657343 0.000000 13 H 4.584692 2.494093 0.000000 14 H 1.083444 2.455942 4.766028 0.000000 15 S 2.483485 4.435955 5.718002 3.096167 0.000000 16 O 3.174844 5.523234 7.043454 3.671124 1.419601 17 O 3.300624 4.452996 5.356895 3.725218 1.416535 18 H 1.084929 3.706064 5.567339 1.795677 2.487347 19 H 2.734636 4.965723 6.029899 3.762405 2.487492 16 17 18 19 16 O 0.000000 17 O 2.593786 0.000000 18 H 2.706296 3.663811 0.000000 19 H 2.706813 3.663996 2.179736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9441819 0.6929885 0.6488473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4874565184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146240209818E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040491 0.000096818 0.000263313 2 6 0.000242100 0.000113435 0.000209329 3 6 -0.000049054 0.000396206 -0.000486843 4 6 -0.000048268 -0.000397572 -0.000488532 5 6 0.000242932 -0.000113928 0.000210648 6 6 0.000040690 -0.000096093 0.000264358 7 1 0.000577278 0.000255406 -0.000831316 8 1 -0.000001724 -0.000009192 0.000046535 9 1 0.000022747 0.000010011 0.000045847 10 6 0.003695392 0.002623236 -0.004941971 11 6 0.003699959 -0.002624349 -0.004951992 12 1 0.000022861 -0.000010070 0.000046092 13 1 -0.000001713 0.000009322 0.000046756 14 1 0.000577701 -0.000255325 -0.000832342 15 16 -0.008401214 0.000001152 0.009318833 16 8 -0.000958502 0.000002254 -0.000692630 17 8 0.000256446 -0.000001151 0.002440503 18 1 0.000021017 -0.000097253 0.000166571 19 1 0.000020862 0.000097092 0.000166841 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318833 RMS 0.002128980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001578 at pt 45 Maximum DWI gradient std dev = 0.011097908 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.97718 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895666 0.726967 0.429294 2 6 0 1.850156 1.415723 -0.073786 3 6 0 0.694262 0.739793 -0.673153 4 6 0 0.693978 -0.739073 -0.673702 5 6 0 1.849587 -1.415909 -0.074823 6 6 0 2.895377 -0.727943 0.428755 7 1 0 -0.472647 2.517908 -0.898051 8 1 0 3.763918 1.229445 0.854521 9 1 0 1.831829 2.505887 -0.071186 10 6 0 -0.385046 1.452986 -1.076487 11 6 0 -0.385608 -1.451556 -1.077583 12 1 0 1.830818 -2.506067 -0.073021 13 1 0 3.763433 -1.231084 0.853599 14 1 0 -0.473634 -2.516571 -0.899903 15 16 0 -1.809695 0.000003 0.397274 16 8 0 -3.092232 -0.000020 -0.208105 17 8 0 -1.373871 -0.000834 1.743498 18 1 0 -1.155958 -1.090247 -1.750067 19 1 0 -1.155671 1.092416 -1.749037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349283 0.000000 3 C 2.462059 1.467042 0.000000 4 C 2.865886 2.517895 1.478866 0.000000 5 C 2.437279 2.831632 2.517901 1.467036 0.000000 6 C 1.454910 2.437281 2.865896 2.462051 1.349283 7 H 4.039164 2.699933 2.138679 3.466882 4.641701 8 H 1.089570 2.135167 3.463572 3.954119 3.395032 9 H 2.132319 1.090321 2.185294 3.491059 3.921837 10 C 3.682058 2.450087 1.355075 2.476217 3.771932 11 C 4.217036 3.771941 2.476226 1.355085 2.450080 12 H 3.440745 3.921838 3.491064 2.185290 1.090321 13 H 2.183350 3.395035 3.954130 3.463565 2.135167 14 H 4.862045 4.641703 3.466887 2.138687 2.699920 15 S 4.761294 3.952300 2.821862 2.821631 3.951965 16 O 6.065452 5.142914 3.886017 3.885661 5.142380 17 O 4.526121 3.962765 3.265870 3.265555 3.962248 18 H 4.946467 4.257526 2.816399 2.168904 3.456269 19 H 4.614326 3.456297 2.168899 2.816362 4.257494 6 7 8 9 10 6 C 0.000000 7 H 4.862052 0.000000 8 H 2.183348 4.762366 0.000000 9 H 3.440746 2.448359 2.493833 0.000000 10 C 4.217035 1.083315 4.581775 2.652124 0.000000 11 C 3.682055 3.974475 5.304654 4.646634 2.904543 12 H 2.132320 5.588108 4.307117 5.011954 4.646623 13 H 1.089571 5.921790 2.460530 4.307119 5.304653 14 H 4.039153 5.034479 5.921780 5.588113 3.974470 15 S 4.761156 3.131359 5.725885 4.445178 2.512520 16 O 6.065222 3.698406 7.046101 5.526725 3.192831 17 O 4.525894 3.759527 5.357307 4.455698 3.323204 18 H 4.614309 3.769831 6.030756 4.967664 2.741542 19 H 4.946461 1.795195 5.567732 3.706513 1.084527 11 12 13 14 15 11 C 0.000000 12 H 2.652109 0.000000 13 H 4.581770 2.493834 0.000000 14 H 1.083317 2.448335 4.762351 0.000000 15 S 2.512022 4.444649 5.725694 3.130635 0.000000 16 O 3.191984 5.525843 7.045770 3.697116 1.418233 17 O 3.322613 4.454882 5.356989 3.758581 1.415013 18 H 1.084536 3.706462 5.567703 1.795200 2.495414 19 H 2.741467 4.967618 6.030750 3.769746 2.495549 16 17 18 19 16 O 0.000000 17 O 2.600292 0.000000 18 H 2.704699 3.665966 0.000000 19 H 2.705209 3.666143 2.182663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294159 0.6907077 0.6474134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1715788035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493182230343E-03 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053758 0.000079109 0.000305236 2 6 0.000255706 0.000074224 0.000183855 3 6 0.000016522 0.000349314 -0.000532455 4 6 0.000017240 -0.000350512 -0.000534017 5 6 0.000256452 -0.000074680 0.000185100 6 6 0.000053894 -0.000078482 0.000306281 7 1 0.000601965 0.000234868 -0.000874902 8 1 -0.000004476 -0.000007510 0.000054931 9 1 0.000021236 0.000006520 0.000045923 10 6 0.003760760 0.002453402 -0.005130007 11 6 0.003764761 -0.002453759 -0.005139139 12 1 0.000021337 -0.000006579 0.000046157 13 1 -0.000004481 0.000007624 0.000055153 14 1 0.000602357 -0.000234705 -0.000875877 15 16 -0.008640632 0.000001002 0.009676139 16 8 -0.000981432 0.000001776 -0.000618576 17 8 0.000120272 -0.000001524 0.002631182 18 1 0.000042443 -0.000098044 0.000107382 19 1 0.000042319 0.000097957 0.000107633 ------------------------------------------------------------------- Cartesian Forces: Max 0.009676139 RMS 0.002189734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008587945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.22150 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895758 0.727264 0.430136 2 6 0 1.850972 1.415853 -0.073261 3 6 0 0.694231 0.740804 -0.674709 4 6 0 0.693948 -0.740086 -0.675262 5 6 0 1.850405 -1.416040 -0.074294 6 6 0 2.895470 -0.728239 0.429600 7 1 0 -0.453706 2.526834 -0.925612 8 1 0 3.763757 1.229273 0.856396 9 1 0 1.832464 2.506054 -0.069765 10 6 0 -0.374661 1.459157 -1.090314 11 6 0 -0.375212 -1.457727 -1.091434 12 1 0 1.831456 -2.506236 -0.071593 13 1 0 3.763272 -1.230908 0.855482 14 1 0 -0.454682 -2.525492 -0.927495 15 16 0 -1.818393 0.000004 0.407081 16 8 0 -3.094247 -0.000017 -0.209258 17 8 0 -1.373796 -0.000837 1.748947 18 1 0 -1.156184 -1.091877 -1.748419 19 1 0 -1.155899 1.094046 -1.747381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348755 0.000000 3 C 2.463247 1.468156 0.000000 4 C 2.867575 2.519759 1.480890 0.000000 5 C 2.437410 2.831894 2.519764 1.468151 0.000000 6 C 1.455503 2.437411 2.867584 2.463241 1.348755 7 H 4.036758 2.696724 2.137900 3.471679 4.645420 8 H 1.089556 2.134905 3.464805 3.955765 3.394817 9 H 2.131804 1.090364 2.185781 3.492889 3.922138 10 C 3.680092 2.447389 1.353251 2.480094 3.774914 11 C 4.217654 3.774922 2.480102 1.353260 2.447383 12 H 3.440929 3.922138 3.492893 2.185778 1.090364 13 H 2.183561 3.394819 3.955774 3.464799 2.134905 14 H 4.863027 4.645423 3.471684 2.137907 2.696712 15 S 4.769975 3.962272 2.834137 2.833913 3.961942 16 O 6.067778 5.145715 3.888191 3.887838 5.145184 17 O 4.527526 3.965676 3.271219 3.270909 3.965158 18 H 4.947081 4.258856 2.817021 2.167582 3.456494 19 H 4.614329 3.456517 2.167576 2.816987 4.258828 6 7 8 9 10 6 C 0.000000 7 H 4.863032 0.000000 8 H 2.183559 4.758803 0.000000 9 H 3.440930 2.441204 2.493559 0.000000 10 C 4.217653 1.083194 4.579195 2.647435 0.000000 11 C 3.680089 3.988783 5.305193 4.650721 2.916885 12 H 2.131805 5.593131 4.306852 5.012291 4.650709 13 H 1.089556 5.922485 2.460181 4.306854 5.305192 14 H 4.036748 5.052326 5.922478 5.593138 3.988777 15 S 4.769837 3.165961 5.733532 4.453810 2.540804 16 O 6.067549 3.724325 7.048332 5.529225 3.209611 17 O 4.527297 3.793277 5.357636 4.457838 3.345334 18 H 4.614314 3.776977 6.031468 4.969406 2.748028 19 H 4.947075 1.794787 5.567850 3.706544 1.084147 11 12 13 14 15 11 C 0.000000 12 H 2.647420 0.000000 13 H 4.579190 2.493560 0.000000 14 H 1.083196 2.441181 4.758790 0.000000 15 S 2.540335 4.453288 5.733341 3.165270 0.000000 16 O 3.208786 5.528349 7.048002 3.723062 1.416925 17 O 3.344766 4.457021 5.357315 3.792360 1.413602 18 H 1.084155 3.706501 5.567825 1.794791 2.505375 19 H 2.747960 4.969365 6.031463 3.776900 2.505501 16 17 18 19 16 O 0.000000 17 O 2.606629 0.000000 18 H 2.705044 3.670053 0.000000 19 H 2.705548 3.670225 2.185923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149142 0.6883426 0.6460063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8558381680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481499783803E-03 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.24D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063500 0.000060036 0.000341767 2 6 0.000259525 0.000038149 0.000152805 3 6 0.000098965 0.000292759 -0.000578609 4 6 0.000099628 -0.000293796 -0.000580027 5 6 0.000260155 -0.000038547 0.000153956 6 6 0.000063567 -0.000059516 0.000342787 7 1 0.000596281 0.000200650 -0.000878951 8 1 -0.000007224 -0.000005773 0.000061767 9 1 0.000019260 0.000003268 0.000043931 10 6 0.003680303 0.002170628 -0.005134541 11 6 0.003683812 -0.002170376 -0.005142655 12 1 0.000019344 -0.000003319 0.000044153 13 1 -0.000007239 0.000005869 0.000061986 14 1 0.000596654 -0.000200418 -0.000879858 15 16 -0.008534907 0.000000887 0.009661842 16 8 -0.000967542 0.000001349 -0.000498195 17 8 -0.000054339 -0.000001807 0.002730354 18 1 0.000065183 -0.000090982 0.000048632 19 1 0.000065074 0.000090940 0.000048856 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661842 RMS 0.002167803 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= -0.0001838562 Current lowest Hessian eigenvalue = 0.0000547870 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308894 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.46582 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895886 0.727496 0.431101 2 6 0 1.851789 1.415903 -0.072823 3 6 0 0.694510 0.741627 -0.676418 4 6 0 0.694229 -0.740912 -0.676975 5 6 0 1.851223 -1.416091 -0.073853 6 6 0 2.895597 -0.728469 0.430568 7 1 0 -0.434809 2.534852 -0.953639 8 1 0 3.763497 1.229142 0.858527 9 1 0 1.833058 2.506131 -0.068386 10 6 0 -0.364450 1.464628 -1.104369 11 6 0 -0.364992 -1.463197 -1.105509 12 1 0 1.832052 -2.506315 -0.070207 13 1 0 3.763011 -1.230775 0.857620 14 1 0 -0.435774 -2.533504 -0.955551 15 16 0 -1.827084 0.000005 0.416996 16 8 0 -3.096263 -0.000015 -0.210160 17 8 0 -1.374108 -0.000841 1.754674 18 1 0 -1.155330 -1.093423 -1.748348 19 1 0 -1.155047 1.095594 -1.747302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348326 0.000000 3 C 2.464316 1.469105 0.000000 4 C 2.869032 2.521268 1.482539 0.000000 5 C 2.437470 2.831994 2.521272 1.469101 0.000000 6 C 1.455965 2.437472 2.869039 2.464310 1.348325 7 H 4.034547 2.693773 2.137258 3.475903 4.648647 8 H 1.089538 2.134695 3.465892 3.957181 3.394611 9 H 2.131346 1.090399 2.186200 3.494367 3.922268 10 C 3.678426 2.445030 1.351765 2.483520 3.777527 11 C 4.218249 3.777535 2.483528 1.351772 2.445024 12 H 3.441015 3.922269 3.494370 2.186197 1.090399 13 H 2.183724 3.394613 3.957189 3.465887 2.134695 14 H 4.863833 4.648652 3.475908 2.137264 2.693763 15 S 4.778690 3.972253 2.846751 2.846533 3.971926 16 O 6.070118 5.148485 3.890680 3.890331 5.147958 17 O 4.529367 3.969046 3.277293 3.276986 3.968527 18 H 4.947534 4.259913 2.817508 2.166327 3.456502 19 H 4.614216 3.456521 2.166321 2.817477 4.259889 6 7 8 9 10 6 C 0.000000 7 H 4.863836 0.000000 8 H 2.183722 4.755481 0.000000 9 H 3.441015 2.434690 2.493284 0.000000 10 C 4.218247 1.083075 4.576937 2.643298 0.000000 11 C 3.678423 4.001542 5.305709 4.654311 2.927825 12 H 2.131347 5.597543 4.306584 5.012447 4.654299 13 H 1.089538 5.923032 2.459918 4.306586 5.305708 14 H 4.034539 5.068357 5.923028 5.597551 4.001536 15 S 4.778553 3.200394 5.741108 4.462387 2.568846 16 O 6.069890 3.749886 7.050477 5.531642 3.226080 17 O 4.529137 3.827137 5.358258 4.460311 3.367660 18 H 4.614204 3.783530 6.031995 4.970867 2.753875 19 H 4.947529 1.794466 5.567787 3.706365 1.083787 11 12 13 14 15 11 C 0.000000 12 H 2.643284 0.000000 13 H 4.576932 2.493285 0.000000 14 H 1.083076 2.434668 4.755470 0.000000 15 S 2.568403 4.461870 5.740917 3.199733 0.000000 16 O 3.225274 5.530770 7.050147 3.748650 1.415677 17 O 3.367112 4.459491 5.357933 3.826247 1.412292 18 H 1.083794 3.706329 5.567766 1.794469 2.517052 19 H 2.753815 4.970831 6.031991 3.783461 2.517168 16 17 18 19 16 O 0.000000 17 O 2.612736 0.000000 18 H 2.707172 3.675970 0.000000 19 H 2.707672 3.676139 2.189018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9006810 0.6858919 0.6446275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5408858595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143111046731E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067654 0.000043288 0.000373474 2 6 0.000258884 0.000010069 0.000120716 3 6 0.000189704 0.000237664 -0.000630382 4 6 0.000190311 -0.000238506 -0.000631658 5 6 0.000259401 -0.000010408 0.000121763 6 6 0.000067658 -0.000042881 0.000374459 7 1 0.000567682 0.000160027 -0.000852858 8 1 -0.000009914 -0.000004226 0.000067414 9 1 0.000017224 0.000000686 0.000040656 10 6 0.003507624 0.001829692 -0.005010527 11 6 0.003510710 -0.001828976 -0.005017579 12 1 0.000017289 -0.000000732 0.000040863 13 1 -0.000009942 0.000004301 0.000067626 14 1 0.000568039 -0.000159750 -0.000853677 15 16 -0.008190986 0.000000809 0.009387118 16 8 -0.000931455 0.000000963 -0.000349402 17 8 -0.000251596 -0.000002021 0.002762527 18 1 0.000085903 -0.000076831 -0.000005362 19 1 0.000085808 0.000076831 -0.000005170 ------------------------------------------------------------------- Cartesian Forces: Max 0.009387118 RMS 0.002090615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006533173 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.71014 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896033 0.727677 0.432206 2 6 0 1.852623 1.415891 -0.072468 3 6 0 0.695126 0.742293 -0.678353 4 6 0 0.694847 -0.741579 -0.678913 5 6 0 1.852058 -1.416081 -0.073495 6 6 0 2.895745 -0.728649 0.431675 7 1 0 -0.416221 2.541854 -0.981870 8 1 0 3.763128 1.229048 0.860948 9 1 0 1.833621 2.506139 -0.067059 10 6 0 -0.354396 1.469353 -1.118650 11 6 0 -0.354929 -1.467920 -1.119810 12 1 0 1.832617 -2.506324 -0.068873 13 1 0 3.762641 -1.230678 0.860048 14 1 0 -0.417176 -2.540497 -0.983810 15 16 0 -1.835738 0.000006 0.427004 16 8 0 -3.098286 -0.000013 -0.210766 17 8 0 -1.374880 -0.000846 1.760700 18 1 0 -1.153457 -1.094661 -1.749818 19 1 0 -1.153175 1.096835 -1.748766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347976 0.000000 3 C 2.465268 1.469908 0.000000 4 C 2.870282 2.522479 1.483872 0.000000 5 C 2.437481 2.831972 2.522483 1.469905 0.000000 6 C 1.456326 2.437482 2.870288 2.465264 1.347976 7 H 4.032602 2.691182 2.136735 3.479539 4.651396 8 H 1.089516 2.134527 3.466845 3.958395 3.394418 9 H 2.130942 1.090427 2.186551 3.495546 3.922268 10 C 3.677027 2.443007 1.350546 2.486463 3.779751 11 C 4.218786 3.779759 2.486471 1.350552 2.443002 12 H 3.441031 3.922268 3.495549 2.186549 1.090427 13 H 2.183853 3.394420 3.958402 3.466840 2.134527 14 H 4.864505 4.651402 3.479544 2.136741 2.691173 15 S 4.787399 3.982237 2.859734 2.859522 3.981915 16 O 6.072463 5.151253 3.893537 3.893191 5.150728 17 O 4.531704 3.972962 3.284229 3.283926 3.972442 18 H 4.947778 4.260621 2.817746 2.165116 3.456369 19 H 4.614001 3.456384 2.165110 2.817718 4.260599 6 7 8 9 10 6 C 0.000000 7 H 4.864506 0.000000 8 H 2.183851 4.752515 0.000000 9 H 3.441032 2.428980 2.493021 0.000000 10 C 4.218783 1.082954 4.574992 2.639732 0.000000 11 C 3.677024 4.012614 5.306169 4.657379 2.937273 12 H 2.130943 5.601334 4.306326 5.012464 4.657367 13 H 1.089517 5.923475 2.459727 4.306327 5.306167 14 H 4.032596 5.082351 5.923473 5.601344 4.012608 15 S 4.787263 3.234339 5.748578 4.470906 2.596614 16 O 6.072235 3.774806 7.052528 5.533999 3.242256 17 O 4.531472 3.860834 5.359227 4.463200 3.390211 18 H 4.613990 3.789129 6.032290 4.971928 2.758811 19 H 4.947774 1.794244 5.567595 3.706106 1.083450 11 12 13 14 15 11 C 0.000000 12 H 2.639719 0.000000 13 H 4.574987 2.493022 0.000000 14 H 1.082955 2.428960 4.752505 0.000000 15 S 2.596196 4.470394 5.748388 3.233708 0.000000 16 O 3.241468 5.533131 7.052198 3.773593 1.414488 17 O 3.389681 4.462376 5.358898 3.859969 1.411076 18 H 1.083457 3.706077 5.567577 1.794246 2.530288 19 H 2.758758 4.971896 6.032286 3.789068 2.530396 16 17 18 19 16 O 0.000000 17 O 2.618550 0.000000 18 H 2.710958 3.683638 0.000000 19 H 2.711453 3.683803 2.191496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867130 0.6833539 0.6432778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2270443302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000433 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233586959951E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065509 0.000030045 0.000401077 2 6 0.000256814 -0.000008248 0.000088850 3 6 0.000283190 0.000188847 -0.000688337 4 6 0.000283744 -0.000189500 -0.000689469 5 6 0.000257217 0.000007973 0.000089781 6 6 0.000065453 -0.000029749 0.000402013 7 1 0.000523172 0.000118534 -0.000805103 8 1 -0.000012627 -0.000003000 0.000072264 9 1 0.000015391 -0.000001069 0.000036605 10 6 0.003278643 0.001470006 -0.004797330 11 6 0.003281348 -0.001468933 -0.004803322 12 1 0.000015437 0.000001033 0.000036795 13 1 -0.000012663 0.000003056 0.000072469 14 1 0.000523510 -0.000118221 -0.000805828 15 16 -0.007688087 0.000000786 0.008934068 16 8 -0.000883622 0.000000606 -0.000186449 17 8 -0.000458282 -0.000002190 0.002746495 18 1 0.000102972 -0.000057531 -0.000052366 19 1 0.000102880 0.000057555 -0.000052213 ------------------------------------------------------------------- Cartesian Forces: Max 0.008934068 RMS 0.001977939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006031681 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 1.95445 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896183 0.727819 0.433469 2 6 0 1.853491 1.415841 -0.072196 3 6 0 0.696113 0.742827 -0.680590 4 6 0 0.695835 -0.742115 -0.681154 5 6 0 1.852928 -1.416031 -0.073221 6 6 0 2.895894 -0.728791 0.432942 7 1 0 -0.398192 2.547767 -1.010054 8 1 0 3.762631 1.228981 0.863702 9 1 0 1.834166 2.506098 -0.065797 10 6 0 -0.344494 1.473298 -1.133147 11 6 0 -0.345020 -1.471861 -1.134324 12 1 0 1.833164 -2.506285 -0.067604 13 1 0 3.762143 -1.230610 0.862810 14 1 0 -0.399136 -2.546400 -1.012020 15 16 0 -1.844325 0.000007 0.437085 16 8 0 -3.100326 -0.000012 -0.211028 17 8 0 -1.376186 -0.000851 1.767049 18 1 0 -1.150614 -1.095396 -1.752793 19 1 0 -1.150334 1.097573 -1.751737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.466103 1.470583 0.000000 4 C 2.871344 2.523444 1.484942 0.000000 5 C 2.437460 2.831872 2.523447 1.470581 0.000000 6 C 1.456610 2.437460 2.871350 2.466099 1.347694 7 H 4.030989 2.689035 2.136319 3.482584 4.653696 8 H 1.089493 2.134394 3.467667 3.959423 3.394242 9 H 2.130593 1.090448 2.186838 3.496477 3.922181 10 C 3.675870 2.441323 1.349541 2.488903 3.781578 11 C 4.219238 3.781586 2.488910 1.349546 2.441318 12 H 3.441005 3.922182 3.496479 2.186837 1.090448 13 H 2.183956 3.394244 3.959429 3.467664 2.134393 14 H 4.865087 4.653703 3.482590 2.136324 2.689027 15 S 4.796054 3.992217 2.873117 2.872910 3.991898 16 O 6.074804 5.154049 3.896826 3.896483 5.153526 17 O 4.534593 3.977519 3.292175 3.291875 3.976997 18 H 4.947769 4.260911 2.817638 2.163930 3.456159 19 H 4.613691 3.456170 2.163924 2.817613 4.260892 6 7 8 9 10 6 C 0.000000 7 H 4.865087 0.000000 8 H 2.183955 4.750011 0.000000 9 H 3.441005 2.424207 2.492784 0.000000 10 C 4.219235 1.082829 4.573355 2.636755 0.000000 11 C 3.675867 4.021900 5.306548 4.659910 2.945159 12 H 2.130593 5.604517 4.306088 5.012384 4.659900 13 H 1.089494 5.923862 2.459592 4.306088 5.306546 14 H 4.030985 5.094168 5.923862 5.604526 4.021894 15 S 4.795919 3.267506 5.755895 4.479361 2.624063 16 O 6.074576 3.798836 7.054477 5.536325 3.258152 17 O 4.534359 3.894127 5.360593 4.466596 3.413011 18 H 4.613682 3.793473 6.032309 4.972487 2.762603 19 H 4.947766 1.794122 5.567316 3.705884 1.083143 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.573350 2.492785 0.000000 14 H 1.082830 2.424189 4.750003 0.000000 15 S 2.623668 4.478854 5.755705 3.266904 0.000000 16 O 3.257380 5.535459 7.054147 3.797646 1.413361 17 O 3.412497 4.465768 5.360259 3.893285 1.409950 18 H 1.083148 3.705861 5.567301 1.794123 2.544937 19 H 2.762557 4.972460 6.032306 3.793418 2.545037 16 17 18 19 16 O 0.000000 17 O 2.624014 0.000000 18 H 2.716300 3.692993 0.000000 19 H 2.716790 3.693155 2.192969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730023 0.6807277 0.6419568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9144142426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318391447007E-02 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057107 0.000020356 0.000425283 2 6 0.000255049 -0.000017231 0.000056792 3 6 0.000374724 0.000147910 -0.000750181 4 6 0.000375220 -0.000148355 -0.000751172 5 6 0.000255347 0.000017016 0.000057605 6 6 0.000057005 -0.000020167 0.000426158 7 1 0.000469015 0.000080074 -0.000743077 8 1 -0.000015454 -0.000002134 0.000076622 9 1 0.000013935 -0.000002023 0.000031991 10 6 0.003018561 0.001119978 -0.004524173 11 6 0.003020934 -0.001118657 -0.004529157 12 1 0.000013964 0.000001992 0.000032161 13 1 -0.000015499 0.000002171 0.000076813 14 1 0.000469329 -0.000079747 -0.000743700 15 16 -0.007085907 0.000000807 0.008364637 16 8 -0.000831253 0.000000279 -0.000020597 17 8 -0.000663481 -0.000002321 0.002696334 18 1 0.000115745 -0.000035523 -0.000091227 19 1 0.000115661 0.000035575 -0.000091112 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364637 RMS 0.001844300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005661686 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.19875 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896315 0.727932 0.434914 2 6 0 1.854412 1.415773 -0.072020 3 6 0 0.697508 0.743251 -0.683203 4 6 0 0.697232 -0.742540 -0.683769 5 6 0 1.853850 -1.415964 -0.073041 6 6 0 2.896025 -0.728904 0.434389 7 1 0 -0.380942 2.552560 -1.037945 8 1 0 3.761979 1.228934 0.866848 9 1 0 1.834712 2.506032 -0.064624 10 6 0 -0.334752 1.476444 -1.147835 11 6 0 -0.335270 -1.475002 -1.149027 12 1 0 1.833711 -2.506220 -0.066425 13 1 0 3.761489 -1.230562 0.865963 14 1 0 -0.381875 -2.551183 -1.039935 15 16 0 -1.852802 0.000008 0.447210 16 8 0 -3.102397 -0.000012 -0.210899 17 8 0 -1.378103 -0.000857 1.773746 18 1 0 -1.146852 -1.095474 -1.757226 19 1 0 -1.146574 1.097656 -1.756166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347467 0.000000 3 C 2.466814 1.471142 0.000000 4 C 2.872230 2.524207 1.485791 0.000000 5 C 2.437425 2.831737 2.524209 1.471140 0.000000 6 C 1.456836 2.437426 2.872235 2.466811 1.347467 7 H 4.029763 2.687397 2.135999 3.485051 4.655589 8 H 1.089470 2.134290 3.468361 3.960278 3.394088 9 H 2.130300 1.090462 2.187068 3.497202 3.922051 10 C 3.674936 2.439979 1.348708 2.490830 3.783012 11 C 4.219589 3.783019 2.490837 1.348712 2.439975 12 H 3.440960 3.922051 3.497204 2.187068 1.090462 13 H 2.184040 3.394089 3.960282 3.468358 2.134289 14 H 4.865624 4.655596 3.485056 2.136004 2.687391 15 S 4.804595 4.002178 2.886923 2.886722 4.001863 16 O 6.077131 5.156907 3.900614 3.900274 5.156385 17 O 4.538089 3.982819 3.301280 3.300983 3.982294 18 H 4.947473 4.260736 2.817109 2.162757 3.455923 19 H 4.613294 3.455932 2.162751 2.817086 4.260720 6 7 8 9 10 6 C 0.000000 7 H 4.865623 0.000000 8 H 2.184039 4.748054 0.000000 9 H 3.440960 2.420463 2.492584 0.000000 10 C 4.219586 1.082698 4.572025 2.634382 0.000000 11 C 3.674934 4.029352 5.306832 4.661907 2.951446 12 H 2.130300 5.607120 4.305879 5.012252 4.661897 13 H 1.089470 5.924239 2.459496 4.305879 5.306831 14 H 4.029760 5.103743 5.924241 5.607130 4.029347 15 S 4.804460 3.299634 5.762996 4.487749 2.651134 16 O 6.076903 3.821773 7.056310 5.538655 3.273779 17 O 4.537852 3.926815 5.362396 4.470601 3.436078 18 H 4.613287 3.796332 6.032020 4.972471 2.765072 19 H 4.947470 1.794096 5.566986 3.705793 1.082868 11 12 13 14 15 11 C 0.000000 12 H 2.634372 0.000000 13 H 4.572021 2.492585 0.000000 14 H 1.082699 2.420447 4.748047 0.000000 15 S 2.650760 4.487246 5.762805 3.299060 0.000000 16 O 3.273022 5.537790 7.055978 3.820604 1.412302 17 O 3.435579 4.469767 5.362057 3.925994 1.408913 18 H 1.082873 3.705776 5.566973 1.794097 2.560856 19 H 2.765031 4.972449 6.032018 3.796284 2.560948 16 17 18 19 16 O 0.000000 17 O 2.629069 0.000000 18 H 2.723109 3.703974 0.000000 19 H 2.723595 3.704135 2.193130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8595379 0.6780140 0.6406638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6029545283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396924859734E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042987 0.000013787 0.000446616 2 6 0.000254510 -0.000018679 0.000023508 3 6 0.000459832 0.000114756 -0.000812058 4 6 0.000460269 -0.000114995 -0.000812909 5 6 0.000254713 0.000018524 0.000024208 6 6 0.000042851 -0.000013700 0.000447419 7 1 0.000410648 0.000047123 -0.000673120 8 1 -0.000018481 -0.000001604 0.000080659 9 1 0.000012996 -0.000002323 0.000026827 10 6 0.002745825 0.000799992 -0.004213354 11 6 0.002747896 -0.000798508 -0.004217408 12 1 0.000013010 0.000002298 0.000026976 13 1 -0.000018531 0.000001624 0.000080835 14 1 0.000410932 -0.000046794 -0.000673639 15 16 -0.006430394 0.000000868 0.007726530 16 8 -0.000778865 -0.000000020 0.000139440 17 8 -0.000858335 -0.000002424 0.002622330 18 1 0.000124107 -0.000013248 -0.000121470 19 1 0.000124029 0.000013321 -0.000121390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726530 RMS 0.001700494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332709 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.44305 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896405 0.728024 0.436566 2 6 0 1.855405 1.415707 -0.071959 3 6 0 0.699343 0.743584 -0.686260 4 6 0 0.699068 -0.742873 -0.686829 5 6 0 1.854843 -1.415898 -0.072979 6 6 0 2.896115 -0.728995 0.436043 7 1 0 -0.364653 2.556245 -1.065314 8 1 0 3.761138 1.228898 0.870450 9 1 0 1.835283 2.505958 -0.063579 10 6 0 -0.325179 1.478794 -1.162671 11 6 0 -0.325690 -1.477346 -1.163876 12 1 0 1.834283 -2.506147 -0.065374 13 1 0 3.760646 -1.230525 0.869572 14 1 0 -0.365576 -2.554856 -1.067325 15 16 0 -1.861123 0.000009 0.457344 16 8 0 -3.104511 -0.000012 -0.210336 17 8 0 -1.380705 -0.000864 1.780811 18 1 0 -1.142233 -1.094795 -1.763045 19 1 0 -1.141957 1.096981 -1.761983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.467400 1.471596 0.000000 4 C 2.872950 2.524806 1.486457 0.000000 5 C 2.437394 2.831605 2.524808 1.471594 0.000000 6 C 1.457020 2.437394 2.872953 2.467397 1.347288 7 H 4.028961 2.686305 2.135769 3.486966 4.657125 8 H 1.089447 2.134210 3.468929 3.960968 3.393960 9 H 2.130064 1.090469 2.187248 3.497761 3.921916 10 C 3.674209 2.438971 1.348016 2.492250 3.784067 11 C 4.219830 3.784074 2.492256 1.348019 2.438967 12 H 3.440917 3.921917 3.497762 2.187248 1.090470 13 H 2.184107 3.393961 3.960972 3.468926 2.134210 14 H 4.866159 4.657132 3.486971 2.135773 2.686300 15 S 4.812952 4.012099 2.901158 2.900963 4.011787 16 O 6.079433 5.159862 3.904964 3.904626 5.159341 17 O 4.542240 3.988965 3.311683 3.311387 3.988437 18 H 4.946873 4.260073 2.816115 2.161592 3.455705 19 H 4.612820 3.455712 2.161586 2.816096 4.260060 6 7 8 9 10 6 C 0.000000 7 H 4.866157 0.000000 8 H 2.184106 4.746702 0.000000 9 H 3.440917 2.417792 2.492431 0.000000 10 C 4.219829 1.082561 4.570997 2.632616 0.000000 11 C 3.674207 4.034984 5.307015 4.663387 2.956140 12 H 2.130065 5.609190 4.305706 5.012106 4.663378 13 H 1.089447 5.924652 2.459423 4.305706 5.307013 14 H 4.028959 5.111102 5.924654 5.609200 4.034979 15 S 4.812817 3.330503 5.769804 4.496061 2.677756 16 O 6.079205 3.843470 7.058007 5.541028 3.289148 17 O 4.542000 3.958737 5.364664 4.475323 3.459424 18 H 4.612814 3.797572 6.031409 4.971842 2.766114 19 H 4.946871 1.794157 5.566637 3.705908 1.082627 11 12 13 14 15 11 C 0.000000 12 H 2.632607 0.000000 13 H 4.570993 2.492431 0.000000 14 H 1.082562 2.417779 4.746697 0.000000 15 S 2.677403 4.495562 5.769613 3.329957 0.000000 16 O 3.288404 5.540164 7.057673 3.842320 1.411315 17 O 3.458936 4.474482 5.364319 3.957935 1.407966 18 H 1.082632 3.705894 5.566626 1.794158 2.577892 19 H 2.766078 4.971823 6.031408 3.797530 2.577975 16 17 18 19 16 O 0.000000 17 O 2.633662 0.000000 18 H 2.731298 3.716514 0.000000 19 H 2.731780 3.716673 2.191776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463069 0.6752165 0.6393973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2925470120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469018463701E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024072 0.000009689 0.000465354 2 6 0.000255503 -0.000015069 -0.000011980 3 6 0.000534358 0.000088602 -0.000869387 4 6 0.000534739 -0.000088659 -0.000870107 5 6 0.000255618 0.000014975 -0.000011395 6 6 0.000023909 -0.000009688 0.000466074 7 1 0.000352542 0.000020905 -0.000600371 8 1 -0.000021728 -0.000001353 0.000084397 9 1 0.000012682 -0.000002155 0.000021018 10 6 0.002474233 0.000523816 -0.003882582 11 6 0.002476010 -0.000522229 -0.003885791 12 1 0.000012683 0.000002140 0.000021146 13 1 -0.000021780 0.000001357 0.000084557 14 1 0.000352795 -0.000020581 -0.000600798 15 16 -0.005757168 0.000000979 0.007057179 16 8 -0.000729228 -0.000000299 0.000286903 17 8 -0.001035791 -0.000002514 0.002532067 18 1 0.000128313 0.000007094 -0.000143165 19 1 0.000128238 -0.000007010 -0.000143120 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057179 RMS 0.001554555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004996139 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.68734 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896427 0.728101 0.438449 2 6 0 1.856489 1.415658 -0.072047 3 6 0 0.701640 0.743841 -0.689818 4 6 0 0.701367 -0.743130 -0.690389 5 6 0 1.855927 -1.415850 -0.073064 6 6 0 2.896136 -0.729072 0.437929 7 1 0 -0.349449 2.558881 -1.091950 8 1 0 3.760068 1.228865 0.874575 9 1 0 1.835914 2.505894 -0.062725 10 6 0 -0.315791 1.480383 -1.177597 11 6 0 -0.316296 -1.478929 -1.178813 12 1 0 1.834913 -2.506084 -0.064514 13 1 0 3.759574 -1.230493 0.873704 14 1 0 -0.350362 -2.557480 -1.093981 15 16 0 -1.869236 0.000011 0.467441 16 8 0 -3.106682 -0.000013 -0.209300 17 8 0 -1.384058 -0.000871 1.788262 18 1 0 -1.136834 -1.093323 -1.770144 19 1 0 -1.136560 1.095515 -1.769080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873514 2.525276 1.486971 0.000000 5 C 2.437377 2.831508 2.525278 1.471955 0.000000 6 C 1.457173 2.437377 2.873517 2.467856 1.347150 7 H 4.028596 2.685763 2.135619 3.488372 4.658358 8 H 1.089425 2.134150 3.469374 3.961506 3.393860 9 H 2.129886 1.090470 2.187385 3.498188 3.921808 10 C 3.673673 2.438284 1.347437 2.493188 3.784774 11 C 4.219965 3.784779 2.493194 1.347440 2.438281 12 H 3.440891 3.921809 3.498189 2.187386 1.090471 13 H 2.184161 3.393861 3.961509 3.469372 2.134150 14 H 4.866726 4.658365 3.488377 2.135623 2.685759 15 S 4.821047 4.021956 2.915807 2.915618 4.021647 16 O 6.081698 5.162948 3.909927 3.909592 5.162426 17 O 4.547082 3.996054 3.323494 3.323200 3.995523 18 H 4.945974 4.258932 2.814651 2.160437 3.455535 19 H 4.612284 3.455540 2.160431 2.814634 4.258921 6 7 8 9 10 6 C 0.000000 7 H 4.866723 0.000000 8 H 2.184160 4.745976 0.000000 9 H 3.440891 2.416180 2.492328 0.000000 10 C 4.219963 1.082417 4.570262 2.631434 0.000000 11 C 3.673671 4.038880 5.307098 4.664383 2.959311 12 H 2.129886 5.610787 4.305573 5.011979 4.664375 13 H 1.089425 5.925135 2.459359 4.305573 5.307097 14 H 4.028595 5.116361 5.925138 5.610797 4.038876 15 S 4.820913 3.359951 5.776236 4.504294 2.703857 16 O 6.081469 3.863851 7.059546 5.543493 3.304277 17 O 4.546839 3.989784 5.367412 4.480876 3.483049 18 H 4.612279 3.797172 6.030484 4.970601 2.765716 19 H 4.945973 1.794293 5.566297 3.706268 1.082422 11 12 13 14 15 11 C 0.000000 12 H 2.631428 0.000000 13 H 4.570258 2.492329 0.000000 14 H 1.082418 2.416169 4.745972 0.000000 15 S 2.703523 4.503799 5.776044 3.359430 0.000000 16 O 3.303544 5.542628 7.059210 3.862719 1.410409 17 O 3.482572 4.480028 5.367060 3.988997 1.407113 18 H 1.082426 3.706258 5.566287 1.794293 2.595877 19 H 2.765684 4.970585 6.030485 3.797135 2.595953 16 17 18 19 16 O 0.000000 17 O 2.637743 0.000000 18 H 2.740778 3.730526 0.000000 19 H 2.741255 3.730684 2.188838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332932 0.6723421 0.6381551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9830080800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000420 0.000000 -0.000623 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534808170153E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001564 0.000007387 0.000481396 2 6 0.000257868 -0.000008980 -0.000050058 3 6 0.000594883 0.000068320 -0.000917852 4 6 0.000595201 -0.000068206 -0.000918439 5 6 0.000257905 0.000008948 -0.000049580 6 6 0.000001383 -0.000007459 0.000482031 7 1 0.000298103 0.000001627 -0.000528852 8 1 -0.000025161 -0.000001302 0.000087736 9 1 0.000013049 -0.000001718 0.000014502 10 6 0.002213965 0.000299248 -0.003545995 11 6 0.002215468 -0.000297621 -0.003548472 12 1 0.000013039 0.000001711 0.000014608 13 1 -0.000025214 0.000001293 0.000087878 14 1 0.000298321 -0.000001318 -0.000529189 15 16 -0.005093864 0.000001121 0.006386012 16 8 -0.000683609 -0.000000554 0.000416843 17 8 -0.001190580 -0.000002588 0.002430992 18 1 0.000128876 0.000023807 -0.000156788 19 1 0.000128807 -0.000023714 -0.000156772 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386012 RMS 0.001412321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004633077 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.93163 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896355 0.728166 0.440588 2 6 0 1.857683 1.415636 -0.072321 3 6 0 0.704404 0.744037 -0.693915 4 6 0 0.704133 -0.743325 -0.694489 5 6 0 1.857121 -1.415828 -0.073336 6 6 0 2.896063 -0.729138 0.440071 7 1 0 -0.335386 2.560570 -1.117678 8 1 0 3.758726 1.228832 0.879282 9 1 0 1.836647 2.505851 -0.062141 10 6 0 -0.306598 1.481277 -1.192543 11 6 0 -0.307097 -1.479816 -1.193768 12 1 0 1.835645 -2.506041 -0.063925 13 1 0 3.758229 -1.230461 0.878419 14 1 0 -0.336290 -2.559156 -1.119725 15 16 0 -1.877087 0.000013 0.477455 16 8 0 -3.108922 -0.000016 -0.207764 17 8 0 -1.388217 -0.000880 1.796106 18 1 0 -1.130749 -1.091098 -1.778381 19 1 0 -1.130478 1.093296 -1.777317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468197 1.472235 0.000000 4 C 2.873939 2.525645 1.487362 0.000000 5 C 2.437383 2.831465 2.525647 1.472234 0.000000 6 C 1.457305 2.437383 2.873941 2.468195 1.347045 7 H 4.028653 2.685739 2.135540 3.489328 4.659344 8 H 1.089405 2.134107 3.469706 3.961906 3.393790 9 H 2.129761 1.090465 2.187487 3.498513 3.921749 10 C 3.673309 2.437892 1.346952 2.493690 3.785172 11 C 4.220001 3.785177 2.493694 1.346954 2.437890 12 H 3.440892 3.921749 3.498515 2.187487 1.090465 13 H 2.184203 3.393791 3.961909 3.469704 2.134107 14 H 4.867346 4.659350 3.489333 2.135544 2.685736 15 S 4.828800 4.031717 2.930832 2.930648 4.031412 16 O 6.083910 5.166196 3.915535 3.915201 5.165674 17 O 4.552636 4.004173 3.336791 3.336498 4.003638 18 H 4.944807 4.257357 2.812753 2.159296 3.455430 19 H 4.611703 3.455433 2.159290 2.812737 4.257347 6 7 8 9 10 6 C 0.000000 7 H 4.867343 0.000000 8 H 2.184203 4.745854 0.000000 9 H 3.440892 2.415549 2.492277 0.000000 10 C 4.220000 1.082270 4.569798 2.630790 0.000000 11 C 3.673307 4.041202 5.307093 4.664950 2.961094 12 H 2.129761 5.611981 4.305480 5.011893 4.664943 13 H 1.089405 5.925707 2.459293 4.305480 5.307092 14 H 4.028652 5.119727 5.925710 5.611990 4.041199 15 S 4.828666 3.387882 5.782201 4.512450 2.729371 16 O 6.083680 3.882917 7.060902 5.546100 3.319192 17 O 4.552390 4.019903 5.370641 4.487375 3.506952 18 H 4.611698 3.795236 6.029280 4.968799 2.763973 19 H 4.944806 1.794488 5.565987 3.706881 1.082251 11 12 13 14 15 11 C 0.000000 12 H 2.630785 0.000000 13 H 4.569794 2.492277 0.000000 14 H 1.082271 2.415541 4.745850 0.000000 15 S 2.729056 4.511959 5.782009 3.387386 0.000000 16 O 3.318469 5.545232 7.060564 3.881799 1.409590 17 O 3.506483 4.486517 5.370282 4.019129 1.406355 18 H 1.082255 3.706875 5.565979 1.794488 2.614639 19 H 2.763945 4.968786 6.029282 3.795204 2.614707 16 17 18 19 16 O 0.000000 17 O 2.641273 0.000000 18 H 2.751448 3.745908 0.000000 19 H 2.751921 3.746066 2.184395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8204773 0.6694010 0.6369340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6741023757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000407 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594629727334E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023155 0.000006293 0.000494264 2 6 0.000261154 -0.000002624 -0.000090176 3 6 0.000639185 0.000052780 -0.000954049 4 6 0.000639441 -0.000052514 -0.000954519 5 6 0.000261129 0.000002648 -0.000089788 6 6 -0.000023343 -0.000006424 0.000494807 7 1 0.000249594 -0.000011266 -0.000461410 8 1 -0.000028688 -0.000001378 0.000090470 9 1 0.000014076 -0.000001183 0.000007323 10 6 0.001972172 0.000128540 -0.003214810 11 6 0.001973414 -0.000126917 -0.003216655 12 1 0.000014058 0.000001181 0.000007410 13 1 -0.000028741 0.000001357 0.000090591 14 1 0.000249777 0.000011551 -0.000461669 15 16 -0.004461431 0.000001286 0.005735816 16 8 -0.000642199 -0.000000783 0.000525944 17 8 -0.001319180 -0.000002650 0.002322992 18 1 0.000126398 0.000035870 -0.000163269 19 1 0.000126339 -0.000035768 -0.000163274 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735816 RMS 0.001277830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004246128 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.17591 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896161 0.728224 0.443001 2 6 0 1.859004 1.415646 -0.072827 3 6 0 0.707624 0.744185 -0.698571 4 6 0 0.707354 -0.743471 -0.699147 5 6 0 1.858442 -1.415837 -0.073840 6 6 0 2.895869 -0.729197 0.442486 7 1 0 -0.322444 2.561453 -1.142360 8 1 0 3.757073 1.228795 0.884619 9 1 0 1.837530 2.505835 -0.061925 10 6 0 -0.297608 1.481577 -1.207432 11 6 0 -0.298101 -1.480108 -1.208665 12 1 0 1.836528 -2.506025 -0.063704 13 1 0 3.756573 -1.230425 0.883762 14 1 0 -0.323339 -2.560026 -1.144422 15 16 0 -1.884627 0.000015 0.487337 16 8 0 -3.111240 -0.000019 -0.205713 17 8 0 -1.393217 -0.000890 1.804342 18 1 0 -1.124090 -1.088230 -1.787585 19 1 0 -1.123820 1.090435 -1.786523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874242 2.525937 1.487655 0.000000 5 C 2.437414 2.831483 2.525939 1.472444 0.000000 6 C 1.457421 2.437414 2.874244 2.468427 1.346968 7 H 4.029084 2.686167 2.135522 3.489906 4.660133 8 H 1.089388 2.134077 3.469939 3.962188 3.393748 9 H 2.129683 1.090455 2.187560 3.498762 3.921746 10 C 3.673095 2.437755 1.346543 2.493820 3.785312 11 C 4.219958 3.785316 2.493824 1.346545 2.437753 12 H 3.440922 3.921746 3.498763 2.187561 1.090455 13 H 2.184236 3.393748 3.962191 3.469938 2.134076 14 H 4.868026 4.660140 3.489910 2.135525 2.686165 15 S 4.836134 4.041356 2.946172 2.945994 4.041055 16 O 6.086052 5.169631 3.921794 3.921461 5.169107 17 O 4.558906 4.013387 3.351603 3.351310 4.012846 18 H 4.943424 4.255425 2.810493 2.158180 3.455394 19 H 4.611098 3.455395 2.158174 2.810479 4.255417 6 7 8 9 10 6 C 0.000000 7 H 4.868024 0.000000 8 H 2.184236 4.746271 0.000000 9 H 3.440921 2.415766 2.492272 0.000000 10 C 4.219957 1.082120 4.569574 2.630609 0.000000 11 C 3.673093 4.042178 5.307017 4.665156 2.961685 12 H 2.129684 5.612842 4.305426 5.011861 4.665149 13 H 1.089388 5.926373 2.459220 4.305426 5.307017 14 H 4.029083 5.121480 5.926376 5.612851 4.042176 15 S 4.836000 3.414278 5.787617 4.520539 2.754250 16 O 6.085821 3.900747 7.062048 5.548901 3.333930 17 O 4.558655 4.049100 5.374338 4.494925 3.531125 18 H 4.611094 3.791984 6.027855 4.966528 2.761079 19 H 4.943424 1.794727 5.565722 3.707721 1.082112 11 12 13 14 15 11 C 0.000000 12 H 2.630605 0.000000 13 H 4.569571 2.492273 0.000000 14 H 1.082121 2.415759 4.746267 0.000000 15 S 2.753952 4.520053 5.787424 3.413805 0.000000 16 O 3.333215 5.548030 7.061707 3.899641 1.408864 17 O 3.530662 4.494057 5.373971 4.048335 1.405698 18 H 1.082115 3.707717 5.565716 1.794726 2.634002 19 H 2.761055 4.966518 6.027857 3.791956 2.634062 16 17 18 19 16 O 0.000000 17 O 2.644224 0.000000 18 H 2.763203 3.762536 0.000000 19 H 2.763673 3.762695 2.178666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078366 0.6664056 0.6357303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3655523508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648933940676E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048612 0.000005998 0.000503131 2 6 0.000264731 0.000002452 -0.000130834 3 6 0.000666565 0.000040969 -0.000975986 4 6 0.000666757 -0.000040577 -0.000976345 5 6 0.000264654 -0.000002372 -0.000130524 6 6 -0.000048799 -0.000006172 0.000503584 7 1 0.000208174 -0.000018790 -0.000399830 8 1 -0.000032171 -0.000001518 0.000092368 9 1 0.000015648 -0.000000675 -0.000000282 10 6 0.001753147 0.000008936 -0.002897586 11 6 0.001754138 -0.000007350 -0.002898903 12 1 0.000015624 0.000000679 -0.000000211 13 1 -0.000032221 0.000001489 0.000092468 14 1 0.000208321 0.000019050 -0.000400020 15 16 -0.003874923 0.000001469 0.005123503 16 8 -0.000604415 -0.000000989 0.000612418 17 8 -0.001419809 -0.000002704 0.002210784 18 1 0.000121619 0.000042999 -0.000163856 19 1 0.000121572 -0.000042894 -0.000163879 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123503 RMS 0.001153615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003855325 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.42020 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895823 0.728276 0.445699 2 6 0 1.860464 1.415685 -0.073605 3 6 0 0.711268 0.744294 -0.703782 4 6 0 0.710999 -0.743578 -0.704360 5 6 0 1.859902 -1.415876 -0.074616 6 6 0 2.895529 -0.729249 0.445187 7 1 0 -0.310540 2.561693 -1.165906 8 1 0 3.755074 1.228753 0.890609 9 1 0 1.838614 2.505847 -0.062173 10 6 0 -0.288816 1.481404 -1.222189 11 6 0 -0.289305 -1.479926 -1.223429 12 1 0 1.837610 -2.506037 -0.063948 13 1 0 3.754572 -1.230386 0.889758 14 1 0 -0.311427 -2.560251 -1.167978 15 16 0 -1.891817 0.000018 0.497045 16 8 0 -3.113640 -0.000023 -0.203148 17 8 0 -1.399074 -0.000901 1.812957 18 1 0 -1.116972 -1.084884 -1.797571 19 1 0 -1.116705 1.087097 -1.796512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874447 2.526171 1.487872 0.000000 5 C 2.437467 2.831560 2.526172 1.472597 0.000000 6 C 1.457526 2.437467 2.874449 2.468570 1.346913 7 H 4.029820 2.686953 2.135553 3.490183 4.660770 8 H 1.089374 2.134057 3.470092 3.962375 3.393729 9 H 2.129644 1.090441 2.187611 3.498955 3.921800 10 C 3.673007 2.437821 1.346196 2.493656 3.785253 11 C 4.219856 3.785257 2.493659 1.346198 2.437820 12 H 3.440979 3.921800 3.498955 2.187611 1.090442 13 H 2.184261 3.393730 3.962377 3.470091 2.134057 14 H 4.868760 4.660776 3.490187 2.135556 2.686951 15 S 4.842984 4.050848 2.961754 2.961580 4.050549 16 O 6.088108 5.173270 3.928684 3.928351 5.172744 17 O 4.565877 4.023732 3.367913 3.367619 4.023185 18 H 4.941896 4.253238 2.807976 2.157099 3.455417 19 H 4.610492 3.455418 2.157094 2.807964 4.253232 6 7 8 9 10 6 C 0.000000 7 H 4.868757 0.000000 8 H 2.184260 4.747125 0.000000 9 H 3.440978 2.416652 2.492305 0.000000 10 C 4.219856 1.081972 4.569551 2.630795 0.000000 11 C 3.673005 4.042084 5.306892 4.665077 2.961331 12 H 2.129644 5.613443 4.305404 5.011885 4.665072 13 H 1.089374 5.927120 2.459139 4.305404 5.306893 14 H 4.029819 5.121945 5.927122 5.613451 4.042082 15 S 4.842851 3.439189 5.792414 4.528578 2.778468 16 O 6.087875 3.917481 7.062962 5.551943 3.348537 17 O 4.565622 4.077428 5.378478 4.503612 3.555561 18 H 4.610489 3.787725 6.026281 4.963915 2.757307 19 H 4.941897 1.794993 5.565511 3.708732 1.082000 11 12 13 14 15 11 C 0.000000 12 H 2.630792 0.000000 13 H 4.569548 2.492305 0.000000 14 H 1.081973 2.416647 4.747122 0.000000 15 S 2.778185 4.528096 5.792221 3.438737 0.000000 16 O 3.347828 5.551068 7.062618 3.916383 1.408233 17 O 3.555101 4.502733 5.378104 4.076668 1.405141 18 H 1.082003 3.708730 5.565505 1.794992 2.653802 19 H 2.757285 4.963906 6.026285 3.787700 2.653854 16 17 18 19 16 O 0.000000 17 O 2.646586 0.000000 18 H 2.775930 3.780280 0.000000 19 H 2.776398 3.780441 2.171981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7953472 0.6633703 0.6345393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0570745480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000604 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698222571771E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073328 0.000006210 0.000507035 2 6 0.000267866 0.000005467 -0.000169827 3 6 0.000677897 0.000032017 -0.000983135 4 6 0.000678028 -0.000031525 -0.000983395 5 6 0.000267749 -0.000005337 -0.000169581 6 6 -0.000073511 -0.000006413 0.000507399 7 1 0.000174025 -0.000022162 -0.000344987 8 1 -0.000035445 -0.000001683 0.000093210 9 1 0.000017569 -0.000000276 -0.000007910 10 6 0.001558698 -0.000066253 -0.002600496 11 6 0.001559452 0.000067781 -0.002601377 12 1 0.000017540 0.000000287 -0.000007854 13 1 -0.000035491 0.000001648 0.000093291 14 1 0.000174138 0.000022394 -0.000345120 15 16 -0.003344137 0.000001661 0.004560611 16 8 -0.000569262 -0.000001172 0.000675808 17 8 -0.001492241 -0.000002749 0.002096343 18 1 0.000115244 0.000045606 -0.000159989 19 1 0.000115208 -0.000045500 -0.000160025 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560611 RMS 0.001040989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003484174 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.66449 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895322 0.728323 0.448681 2 6 0 1.862073 1.415747 -0.074687 3 6 0 0.715293 0.744376 -0.709524 4 6 0 0.715024 -0.743656 -0.710102 5 6 0 1.861510 -1.415937 -0.075698 6 6 0 2.895028 -0.729297 0.448170 7 1 0 -0.299541 2.561459 -1.188266 8 1 0 3.752709 1.228708 0.897247 9 1 0 1.839942 2.505884 -0.062968 10 6 0 -0.280213 1.480890 -1.236749 11 6 0 -0.280698 -1.479404 -1.237993 12 1 0 1.838936 -2.506074 -0.064740 13 1 0 3.752204 -1.230344 0.896401 14 1 0 -0.300423 -2.560004 -1.190347 15 16 0 -1.898631 0.000022 0.506549 16 8 0 -3.116120 -0.000029 -0.200092 17 8 0 -1.405780 -0.000913 1.821932 18 1 0 -1.109510 -1.081255 -1.808155 19 1 0 -1.109244 1.083475 -1.807099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346874 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874578 2.526360 1.488032 0.000000 5 C 2.437538 2.831684 2.526361 1.472705 0.000000 6 C 1.457620 2.437538 2.874580 2.468647 1.346874 7 H 4.030773 2.687990 2.135620 3.490239 4.661290 8 H 1.089362 2.134045 3.470186 3.962489 3.393730 9 H 2.129633 1.090425 2.187643 3.499105 3.921901 10 C 3.673017 2.438036 1.345902 2.493283 3.785052 11 C 4.219719 3.785055 2.493286 1.345903 2.438034 12 H 3.441057 3.921901 3.499106 2.187644 1.090426 13 H 2.184279 3.393730 3.962492 3.470185 2.134045 14 H 4.869526 4.661295 3.490242 2.135623 2.687989 15 S 4.849305 4.060173 2.977498 2.977330 4.059879 16 O 6.090061 5.177118 3.936164 3.935830 5.176589 17 O 4.573519 4.035213 3.385657 3.385361 4.034659 18 H 4.940299 4.250909 2.805320 2.156065 3.455485 19 H 4.609905 3.455485 2.156060 2.805310 4.250904 6 7 8 9 10 6 C 0.000000 7 H 4.869525 0.000000 8 H 2.184278 4.748297 0.000000 9 H 3.441056 2.418010 2.492363 0.000000 10 C 4.219720 1.081829 4.569682 2.631241 0.000000 11 C 3.673015 4.041213 5.306740 4.664796 2.960294 12 H 2.129634 5.613847 4.305408 5.011959 4.664791 13 H 1.089362 5.927921 2.459052 4.305408 5.306741 14 H 4.030773 5.121463 5.927922 5.613855 4.041211 15 S 4.849173 3.462723 5.796548 4.536588 2.802024 16 O 6.089826 3.933297 7.063623 5.555264 3.363057 17 O 4.573260 4.104973 5.383030 4.513490 3.580247 18 H 4.609902 3.782813 6.024641 4.961100 2.752967 19 H 4.940301 1.795274 5.565354 3.709844 1.081911 11 12 13 14 15 11 C 0.000000 12 H 2.631240 0.000000 13 H 4.569679 2.492363 0.000000 14 H 1.081829 2.418007 4.748294 0.000000 15 S 2.801756 4.536110 5.796355 3.462291 0.000000 16 O 3.362352 5.554383 7.063275 3.932204 1.407700 17 O 3.579788 4.512598 5.382648 4.104215 1.404684 18 H 1.081913 3.709843 5.565349 1.795273 2.673898 19 H 2.752947 4.961092 6.024645 3.782791 2.673943 16 17 18 19 16 O 0.000000 17 O 2.648366 0.000000 18 H 2.789517 3.799006 0.000000 19 H 2.789983 3.799170 2.164730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7829875 0.6603092 0.6333561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7484364135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743003950532E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095933 0.000006759 0.000505099 2 6 0.000269853 0.000006316 -0.000204706 3 6 0.000675294 0.000025208 -0.000976235 4 6 0.000675369 -0.000024641 -0.000976407 5 6 0.000269704 -0.000006142 -0.000204511 6 6 -0.000096108 -0.000006980 0.000505383 7 1 0.000146603 -0.000022589 -0.000297082 8 1 -0.000038337 -0.000001847 0.000092848 9 1 0.000019593 -0.000000033 -0.000015069 10 6 0.001388621 -0.000106145 -0.002327561 11 6 0.001389152 0.000107602 -0.002328086 12 1 0.000019561 0.000000049 -0.000015026 13 1 -0.000038380 0.000001808 0.000092910 14 1 0.000146684 0.000022795 -0.000297167 15 16 -0.002874311 0.000001853 0.004053896 16 8 -0.000535608 -0.000001329 0.000716792 17 8 -0.001537578 -0.000002788 0.001981179 18 1 0.000107921 0.000044596 -0.000153107 19 1 0.000107898 -0.000044490 -0.000153152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053896 RMS 0.000940310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157762 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.90878 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894650 0.728364 0.451930 2 6 0 1.863829 1.415824 -0.076092 3 6 0 0.719646 0.744436 -0.715753 4 6 0 0.719378 -0.743712 -0.716332 5 6 0 1.863265 -1.416013 -0.077102 6 6 0 2.894354 -0.729341 0.451421 7 1 0 -0.289295 2.560910 -1.209439 8 1 0 3.749971 1.228661 0.904498 9 1 0 1.841544 2.505942 -0.064362 10 6 0 -0.271781 1.480162 -1.251058 11 6 0 -0.272264 -1.478667 -1.252305 12 1 0 1.840535 -2.506130 -0.066131 13 1 0 3.749463 -1.230301 0.903657 14 1 0 -0.290172 -2.559441 -1.211525 15 16 0 -1.905061 0.000027 0.515830 16 8 0 -3.118674 -0.000035 -0.196581 17 8 0 -1.413303 -0.000927 1.831237 18 1 0 -1.101804 -1.077535 -1.819171 19 1 0 -1.101539 1.079762 -1.818120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472780 0.000000 4 C 2.874658 2.526514 1.488149 0.000000 5 C 2.437619 2.831837 2.526515 1.472780 0.000000 6 C 1.457705 2.437619 2.874659 2.468679 1.346848 7 H 4.031858 2.689171 2.135712 3.490144 4.661719 8 H 1.089353 2.134038 3.470239 3.962555 3.393744 9 H 2.129641 1.090409 2.187662 3.499225 3.922036 10 C 3.673099 2.438343 1.345650 2.492779 3.784763 11 C 4.219567 3.784765 2.492781 1.345651 2.438342 12 H 3.441148 3.922036 3.499226 2.187663 1.090409 13 H 2.184292 3.393745 3.962558 3.470238 2.134038 14 H 4.870302 4.661723 3.490147 2.135715 2.689170 15 S 4.855078 4.069323 2.993331 2.993168 4.069032 16 O 6.091896 5.181169 3.944171 3.943836 5.180636 17 O 4.581791 4.047800 3.404732 3.404434 4.047237 18 H 4.938706 4.248546 2.802640 2.155086 3.455577 19 H 4.609353 3.455576 2.155081 2.802630 4.248541 6 7 8 9 10 6 C 0.000000 7 H 4.870301 0.000000 8 H 2.184292 4.749662 0.000000 9 H 3.441148 2.419648 2.492435 0.000000 10 C 4.219568 1.081691 4.569920 2.631846 0.000000 11 C 3.673097 4.039840 5.306581 4.664386 2.958829 12 H 2.129642 5.614110 4.305431 5.012072 4.664382 13 H 1.089353 5.928745 2.458963 4.305430 5.306582 14 H 4.031857 5.120352 5.928747 5.614116 4.039839 15 S 4.854947 3.485022 5.800000 4.544588 2.824942 16 O 6.091659 3.948381 7.064019 5.558882 3.377530 17 O 4.581527 4.131841 5.387962 4.524568 3.605169 18 H 4.609350 3.777595 6.023009 4.958221 2.748363 19 H 4.938708 1.795559 5.565247 3.710982 1.081839 11 12 13 14 15 11 C 0.000000 12 H 2.631845 0.000000 13 H 4.569917 2.492435 0.000000 14 H 1.081692 2.419645 4.749659 0.000000 15 S 2.824688 4.544116 5.799807 3.484609 0.000000 16 O 3.376826 5.557993 7.063667 3.947290 1.407262 17 O 3.604707 4.523662 5.387571 4.131080 1.404322 18 H 1.081842 3.710983 5.565242 1.795558 2.694178 19 H 2.748345 4.958214 6.023013 3.777576 2.694216 16 17 18 19 16 O 0.000000 17 O 2.649592 0.000000 18 H 2.803849 3.818586 0.000000 19 H 2.804316 3.818755 2.157297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7707412 0.6572356 0.6321762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4395139470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783764709013E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115279 0.000007535 0.000496777 2 6 0.000270093 0.000005364 -0.000233302 3 6 0.000661549 0.000020004 -0.000956910 4 6 0.000661573 -0.000019383 -0.000957004 5 6 0.000269920 -0.000005155 -0.000233148 6 6 -0.000115444 -0.000007761 0.000496992 7 1 0.000124938 -0.000021141 -0.000255863 8 1 -0.000040689 -0.000001999 0.000091222 9 1 0.000021474 0.000000042 -0.000021290 10 6 0.001241330 -0.000120602 -0.002080927 11 6 0.001241657 0.000121980 -0.002081165 12 1 0.000021441 -0.000000022 -0.000021256 13 1 -0.000040728 0.000001956 0.000091268 14 1 0.000124989 0.000021323 -0.000255909 15 16 -0.002466867 0.000002046 0.003606042 16 8 -0.000502428 -0.000001468 0.000736929 17 8 -0.001557950 -0.000002823 0.001866562 18 1 0.000100216 0.000041116 -0.000144483 19 1 0.000100205 -0.000041012 -0.000144535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606042 RMS 0.000851234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002902135 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 4.15309 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893806 0.728402 0.455418 2 6 0 1.865728 1.415909 -0.077819 3 6 0 0.724275 0.744481 -0.722414 4 6 0 0.724006 -0.743753 -0.722994 5 6 0 1.865163 -1.416096 -0.078827 6 6 0 2.893509 -0.729380 0.454910 7 1 0 -0.279648 2.560183 -1.229455 8 1 0 3.746871 1.228616 0.912297 9 1 0 1.843432 2.506013 -0.066367 10 6 0 -0.263502 1.479328 -1.265083 11 6 0 -0.263983 -1.477823 -1.266330 12 1 0 1.842420 -2.506200 -0.068134 13 1 0 3.746361 -1.230260 0.911459 14 1 0 -0.280523 -2.558700 -1.231545 15 16 0 -1.911115 0.000033 0.524886 16 8 0 -3.121287 -0.000044 -0.192671 17 8 0 -1.421595 -0.000942 1.840838 18 1 0 -1.093936 -1.073889 -1.830485 19 1 0 -1.093670 1.076125 -1.829439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874705 2.526642 1.488234 0.000000 5 C 2.437703 2.832005 2.526643 1.472832 0.000000 6 C 1.457782 2.437703 2.874706 2.468686 1.346830 7 H 4.032993 2.690403 2.135819 3.489959 4.662076 8 H 1.089345 2.134036 3.470268 3.962591 3.393767 9 H 2.129660 1.090393 2.187671 3.499322 3.922190 10 C 3.673229 2.438696 1.345434 2.492212 3.784429 11 C 4.219417 3.784430 2.492215 1.345435 2.438695 12 H 3.441245 3.922190 3.499323 2.187672 1.090393 13 H 2.184303 3.393768 3.962594 3.470267 2.134035 14 H 4.871062 4.662080 3.489962 2.135822 2.690403 15 S 4.860310 4.078296 3.009193 3.009034 4.078010 16 O 6.093603 5.185405 3.952630 3.952293 5.184867 17 O 4.590644 4.061428 3.425007 3.424705 4.060856 18 H 4.937174 4.246238 2.800032 2.154167 3.455673 19 H 4.608845 3.455671 2.154162 2.800022 4.246234 6 7 8 9 10 6 C 0.000000 7 H 4.871061 0.000000 8 H 2.184302 4.751108 0.000000 9 H 3.441244 2.421400 2.492511 0.000000 10 C 4.219418 1.081562 4.570223 2.632522 0.000000 11 C 3.673227 4.038204 5.306428 4.663910 2.957151 12 H 2.129660 5.614274 4.305465 5.012214 4.663907 13 H 1.089345 5.929563 2.458876 4.305464 5.306430 14 H 4.032992 5.118883 5.929564 5.614280 4.038203 15 S 4.860180 3.506247 5.802785 4.552597 2.847267 16 O 6.093362 3.962902 7.064146 5.562796 3.391982 17 O 4.590375 4.158137 5.393240 4.536811 3.630305 18 H 4.608843 3.772370 6.021444 4.955395 2.743759 19 H 4.937175 1.795839 5.565179 3.712084 1.081781 11 12 13 14 15 11 C 0.000000 12 H 2.632521 0.000000 13 H 4.570220 2.492511 0.000000 14 H 1.081563 2.421398 4.751106 0.000000 15 S 2.847026 4.552131 5.802593 3.505851 0.000000 16 O 3.391277 5.561899 7.063789 3.961808 1.406913 17 O 3.629839 4.535889 5.392841 4.157368 1.404051 18 H 1.081783 3.712086 5.565175 1.795838 2.714565 19 H 2.743743 4.955389 6.021448 3.772352 2.714597 16 17 18 19 16 O 0.000000 17 O 2.650304 0.000000 18 H 2.818817 3.838904 0.000000 19 H 2.819286 3.839080 2.150014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7585994 0.6541607 0.6309952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1303239001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820953058110E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130533 0.000008447 0.000482008 2 6 0.000268154 0.000003198 -0.000254156 3 6 0.000639598 0.000016007 -0.000927260 4 6 0.000639578 -0.000015353 -0.000927287 5 6 0.000267963 -0.000002963 -0.000254032 6 6 -0.000130687 -0.000008670 0.000482163 7 1 0.000107913 -0.000018692 -0.000220820 8 1 -0.000042377 -0.000002130 0.000088378 9 1 0.000023004 -0.000000038 -0.000026219 10 6 0.001114485 -0.000118738 -0.001861171 11 6 0.001114625 0.000120037 -0.001861175 12 1 0.000022969 0.000000061 -0.000026194 13 1 -0.000042411 0.000002087 0.000088411 14 1 0.000107940 0.000018853 -0.000220833 15 16 -0.002120224 0.000002234 0.003216420 16 8 -0.000468954 -0.000001587 0.000738436 17 8 -0.001556212 -0.000002854 0.001753656 18 1 0.000092583 0.000036278 -0.000135133 19 1 0.000092584 -0.000036178 -0.000135192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216420 RMS 0.000772938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 4.39740 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892801 0.728435 0.459102 2 6 0 1.867758 1.415994 -0.079848 3 6 0 0.729126 0.744516 -0.729443 4 6 0 0.728857 -0.743782 -0.730022 5 6 0 1.867191 -1.416180 -0.080855 6 6 0 2.892503 -0.729414 0.458595 7 1 0 -0.270463 2.559379 -1.248383 8 1 0 3.743438 1.228573 0.920554 9 1 0 1.845599 2.506093 -0.068954 10 6 0 -0.255354 1.478471 -1.278806 11 6 0 -0.255834 -1.476956 -1.280053 12 1 0 1.844585 -2.506277 -0.070718 13 1 0 3.742925 -1.230221 0.919718 14 1 0 -0.271337 -2.557883 -1.250473 15 16 0 -1.916818 0.000039 0.533730 16 8 0 -3.123937 -0.000053 -0.188431 17 8 0 -1.430588 -0.000958 1.850697 18 1 0 -1.085962 -1.070438 -1.841996 19 1 0 -1.085696 1.072684 -1.840956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472868 0.000000 4 C 2.874734 2.526748 1.488298 0.000000 5 C 2.437786 2.832174 2.526749 1.472868 0.000000 6 C 1.457849 2.437786 2.874735 2.468680 1.346818 7 H 4.034117 2.691616 2.135933 3.489730 4.662377 8 H 1.089339 2.134035 3.470285 3.962611 3.393794 9 H 2.129681 1.090378 2.187673 3.499402 3.922350 10 C 3.673385 2.439059 1.345247 2.491634 3.784083 11 C 4.219278 3.784084 2.491636 1.345248 2.439058 12 H 3.441340 3.922350 3.499402 2.187674 1.090379 13 H 2.184311 3.393794 3.962613 3.470285 2.134035 14 H 4.871786 4.662380 3.489733 2.135935 2.691616 15 S 4.865034 4.087104 3.025040 3.024886 4.086822 16 O 6.095172 5.189797 3.961460 3.961120 5.189253 17 O 4.600026 4.076008 3.446333 3.446027 4.075425 18 H 4.935742 4.244051 2.797566 2.153312 3.455758 19 H 4.608385 3.455756 2.153308 2.797557 4.244047 6 7 8 9 10 6 C 0.000000 7 H 4.871785 0.000000 8 H 2.184310 4.752551 0.000000 9 H 3.441340 2.423141 2.492584 0.000000 10 C 4.219280 1.081442 4.570554 2.633202 0.000000 11 C 3.673383 4.036486 5.306292 4.663417 2.955427 12 H 2.129682 5.614374 4.305504 5.012370 4.663414 13 H 1.089339 5.930348 2.458795 4.305504 5.306294 14 H 4.034116 5.117263 5.930348 5.614380 4.036485 15 S 4.864906 3.526561 5.804948 4.560626 2.869061 16 O 6.094929 3.976997 7.064008 5.566986 3.406424 17 O 4.599750 4.183959 5.398838 4.550139 3.655636 18 H 4.608383 3.767358 6.019986 4.952706 2.739348 19 H 4.935743 1.796110 5.565139 3.713104 1.081732 11 12 13 14 15 11 C 0.000000 12 H 2.633202 0.000000 13 H 4.570552 2.492584 0.000000 14 H 1.081443 2.423141 4.752548 0.000000 15 S 2.868831 4.560167 5.804758 3.526181 0.000000 16 O 3.405715 5.566078 7.063646 3.975897 1.406646 17 O 3.655162 4.549199 5.398430 4.183178 1.403860 18 H 1.081734 3.713106 5.565136 1.796108 2.735017 19 H 2.739333 4.952701 6.019990 3.767342 2.735044 16 17 18 19 16 O 0.000000 17 O 2.650561 0.000000 18 H 2.834316 3.859862 0.000000 19 H 2.834790 3.860047 2.143123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7465605 0.6510929 0.6298097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8210094888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854970131121E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141217 0.000009390 0.000461261 2 6 0.000263801 0.000000431 -0.000266735 3 6 0.000612101 0.000012940 -0.000889540 4 6 0.000612039 -0.000012269 -0.000889508 5 6 0.000263597 -0.000000177 -0.000266634 6 6 -0.000141362 -0.000009603 0.000461367 7 1 0.000094482 -0.000015886 -0.000191311 8 1 -0.000043326 -0.000002239 0.000084456 9 1 0.000024042 -0.000000238 -0.000029680 10 6 0.001005496 -0.000107928 -0.001667600 11 6 0.001005475 0.000109150 -0.001667413 12 1 0.000024008 0.000000263 -0.000029661 13 1 -0.000043354 0.000002196 0.000084478 14 1 0.000094485 0.000016028 -0.000191298 15 16 -0.001830526 0.000002410 0.002881903 16 8 -0.000434789 -0.000001687 0.000723949 17 8 -0.001535664 -0.000002878 0.001643592 18 1 0.000085350 0.000030995 -0.000125780 19 1 0.000085363 -0.000030896 -0.000125844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881903 RMS 0.000704316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 4.64172 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891652 0.728463 0.462931 2 6 0 1.869901 1.416075 -0.082145 3 6 0 0.734153 0.744542 -0.736771 4 6 0 0.733883 -0.743803 -0.737350 5 6 0 1.869333 -1.416258 -0.083152 6 6 0 2.891353 -0.729445 0.462425 7 1 0 -0.261626 2.558572 -1.266315 8 1 0 3.739713 1.228534 0.929161 9 1 0 1.848022 2.506174 -0.072056 10 6 0 -0.247313 1.477645 -1.292234 11 6 0 -0.247794 -1.476120 -1.293478 12 1 0 1.847004 -2.506356 -0.073818 13 1 0 3.739198 -1.230187 0.928328 14 1 0 -0.262501 -2.557062 -1.268403 15 16 0 -1.922210 0.000047 0.542385 16 8 0 -3.126600 -0.000064 -0.183938 17 8 0 -1.440207 -0.000977 1.860776 18 1 0 -1.077916 -1.067257 -1.853642 19 1 0 -1.077648 1.069512 -1.852610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472894 0.000000 4 C 2.874754 2.526837 1.488346 0.000000 5 C 2.437863 2.832334 2.526838 1.472895 0.000000 6 C 1.457909 2.437863 2.874756 2.468672 1.346808 7 H 4.035189 2.692762 2.136047 3.489488 4.662632 8 H 1.089334 2.134036 3.470299 3.962624 3.393822 9 H 2.129702 1.090365 2.187670 3.499468 3.922506 10 C 3.673551 2.439406 1.345085 2.491079 3.783748 11 C 4.219156 3.783749 2.491081 1.345086 2.439405 12 H 3.441430 3.922506 3.499468 2.187671 1.090366 13 H 2.184317 3.393822 3.962626 3.470298 2.134036 14 H 4.872461 4.662635 3.489490 2.136049 2.692762 15 S 4.869309 4.095764 3.040852 3.040702 4.095488 16 O 6.096601 5.194308 3.970576 3.970232 5.193757 17 O 4.609887 4.091430 3.468557 3.468244 4.090835 18 H 4.934429 4.242024 2.795283 2.152520 3.455823 19 H 4.607969 3.455821 2.152515 2.795274 4.242020 6 7 8 9 10 6 C 0.000000 7 H 4.872461 0.000000 8 H 2.184317 4.753929 0.000000 9 H 3.441430 2.424792 2.492649 0.000000 10 C 4.219158 1.081332 4.570889 2.633843 0.000000 11 C 3.673549 4.034807 5.306175 4.662937 2.953766 12 H 2.129703 5.614433 4.305545 5.012530 4.662935 13 H 1.089335 5.931083 2.458721 4.305544 5.306177 14 H 4.035188 5.115635 5.931083 5.614438 4.034807 15 S 4.869183 3.546122 5.806561 4.568682 2.890399 16 O 6.096354 3.990768 7.063618 5.571410 3.420853 17 O 4.609605 4.209399 5.404737 4.564438 3.681140 18 H 4.607969 3.762700 6.018654 4.950209 2.735253 19 H 4.934430 1.796367 5.565115 3.714016 1.081689 11 12 13 14 15 11 C 0.000000 12 H 2.633843 0.000000 13 H 4.570887 2.492649 0.000000 14 H 1.081333 2.424791 4.753926 0.000000 15 S 2.890179 4.568231 5.806373 3.545758 0.000000 16 O 3.420138 5.570490 7.063251 3.989658 1.406449 17 O 3.680654 4.563478 5.404318 4.208602 1.403739 18 H 1.081691 3.714018 5.565113 1.796365 2.755525 19 H 2.735238 4.950203 6.018657 3.762685 2.755547 16 17 18 19 16 O 0.000000 17 O 2.650429 0.000000 18 H 2.850248 3.881380 0.000000 19 H 2.850730 3.881576 2.136768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346276 0.6480375 0.6286165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5117890951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886167530433E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147254 0.000010274 0.000435454 2 6 0.000257038 -0.000002436 -0.000271378 3 6 0.000581213 0.000010613 -0.000845979 4 6 0.000581117 -0.000009937 -0.000845899 5 6 0.000256823 0.000002699 -0.000271291 6 6 -0.000147388 -0.000010473 0.000435520 7 1 0.000083769 -0.000013145 -0.000166642 8 1 -0.000043514 -0.000002321 0.000079659 9 1 0.000024528 -0.000000507 -0.000031673 10 6 0.000911873 -0.000093435 -0.001498566 11 6 0.000911708 0.000094584 -0.001498223 12 1 0.000024494 0.000000535 -0.000031658 13 1 -0.000043538 0.000002280 0.000079673 14 1 0.000083753 0.000013271 -0.000166607 15 16 -0.001592377 0.000002577 0.002597630 16 8 -0.000399870 -0.000001773 0.000696378 17 8 -0.001499853 -0.000002900 0.001537430 18 1 0.000078728 0.000025888 -0.000116877 19 1 0.000078750 -0.000025794 -0.000116947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597630 RMS 0.000644165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804808 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 4.88605 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.890385 0.728489 0.466850 2 6 0 1.872139 1.416149 -0.084665 3 6 0 0.739316 0.744563 -0.744331 4 6 0 0.739045 -0.743818 -0.744909 5 6 0 1.871569 -1.416330 -0.085671 6 6 0 2.890084 -0.729472 0.466344 7 1 0 -0.253044 2.557804 -1.283362 8 1 0 3.735750 1.228498 0.938005 9 1 0 1.850662 2.506254 -0.075582 10 6 0 -0.239356 1.476884 -1.305383 11 6 0 -0.239839 -1.475348 -1.306623 12 1 0 1.849640 -2.506432 -0.077343 13 1 0 3.735233 -1.230157 0.937172 14 1 0 -0.253921 -2.556281 -1.285446 15 16 0 -1.927343 0.000056 0.550890 16 8 0 -3.129247 -0.000077 -0.179275 17 8 0 -1.450374 -0.000997 1.871043 18 1 0 -1.069810 -1.064374 -1.865390 19 1 0 -1.069539 1.066639 -1.864367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472914 0.000000 4 C 2.874771 2.526912 1.488382 0.000000 5 C 2.437932 2.832479 2.526913 1.472915 0.000000 6 C 1.457960 2.437932 2.874773 2.468666 1.346800 7 H 4.036184 2.693818 2.136158 3.489252 4.662851 8 H 1.089330 2.134037 3.470312 3.962635 3.393848 9 H 2.129720 1.090354 2.187663 3.499523 3.922653 10 C 3.673715 2.439724 1.344943 2.490565 3.783436 11 C 4.219052 3.783436 2.490567 1.344943 2.439723 12 H 3.441512 3.922653 3.499523 2.187664 1.090355 13 H 2.184322 3.393848 3.962637 3.470312 2.134037 14 H 4.873080 4.662854 3.489255 2.136161 2.693818 15 S 4.873210 4.104304 3.056625 3.056479 4.104033 16 O 6.097889 5.198895 3.979894 3.979544 5.198336 17 O 4.620183 4.107577 3.491529 3.491209 4.106970 18 H 4.933239 4.240170 2.793200 2.151788 3.455862 19 H 4.607593 3.455860 2.151783 2.793191 4.240166 6 7 8 9 10 6 C 0.000000 7 H 4.873080 0.000000 8 H 2.184322 4.755208 0.000000 9 H 3.441512 2.426307 2.492705 0.000000 10 C 4.219054 1.081231 4.571209 2.634424 0.000000 11 C 3.673713 4.033241 5.306077 4.662490 2.952232 12 H 2.129720 5.614468 4.305584 5.012687 4.662488 13 H 1.089330 5.931759 2.458656 4.305583 5.306079 14 H 4.036183 5.114085 5.931759 5.614472 4.033240 15 S 4.873086 3.565085 5.807715 4.576769 2.911369 16 O 6.097638 4.004286 7.062995 5.576014 3.435259 17 O 4.619895 4.234540 5.410924 4.579573 3.706801 18 H 4.607593 3.758462 6.017450 4.947924 2.731529 19 H 4.933239 1.796609 5.565096 3.714811 1.081651 11 12 13 14 15 11 C 0.000000 12 H 2.634424 0.000000 13 H 4.571207 2.492705 0.000000 14 H 1.081232 2.426307 4.755206 0.000000 15 S 2.911159 4.576326 5.807530 3.564734 0.000000 16 O 3.434534 5.575081 7.062622 4.003161 1.406312 17 O 3.706301 4.578592 5.410496 4.233721 1.403675 18 H 1.081653 3.714813 5.565095 1.796607 2.776109 19 H 2.731516 4.947919 6.017452 3.758448 2.776129 16 17 18 19 16 O 0.000000 17 O 2.649984 0.000000 18 H 2.866530 3.903400 0.000000 19 H 2.867022 3.903609 2.131013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228061 0.6449968 0.6274130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2028928571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000317 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914849911800E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148890 0.000011002 0.000405808 2 6 0.000248057 -0.000005056 -0.000269109 3 6 0.000548611 0.000008874 -0.000798645 4 6 0.000548488 -0.000008203 -0.000798521 5 6 0.000247834 0.000005324 -0.000269032 6 6 -0.000149018 -0.000011183 0.000405848 7 1 0.000075103 -0.000010698 -0.000146116 8 1 -0.000042978 -0.000002375 0.000074232 9 1 0.000024472 -0.000000796 -0.000032344 10 6 0.000831355 -0.000078518 -0.001351806 11 6 0.000831067 0.000079600 -0.001351332 12 1 0.000024438 0.000000824 -0.000032332 13 1 -0.000042999 0.000002336 0.000074239 14 1 0.000075071 0.000010811 -0.000146064 15 16 -0.001399437 0.000002734 0.002357724 16 8 -0.000364454 -0.000001846 0.000658727 17 8 -0.001452372 -0.000002920 0.001436141 18 1 0.000072810 0.000021311 -0.000108671 19 1 0.000072843 -0.000021219 -0.000108745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357724 RMS 0.000591316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996693 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.13038 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889028 0.728510 0.470802 2 6 0 1.874451 1.416215 -0.087360 3 6 0 0.744580 0.744580 -0.752058 4 6 0 0.744308 -0.743829 -0.752635 5 6 0 1.873878 -1.416393 -0.088365 6 6 0 2.888727 -0.729495 0.470297 7 1 0 -0.244643 2.557097 -1.299644 8 1 0 3.731607 1.228467 0.946970 9 1 0 1.853475 2.506329 -0.079429 10 6 0 -0.231460 1.476200 -1.318284 11 6 0 -0.231946 -1.474653 -1.319519 12 1 0 1.852449 -2.506504 -0.081190 13 1 0 3.731087 -1.230131 0.946138 14 1 0 -0.245525 -2.555561 -1.301721 15 16 0 -1.932272 0.000067 0.559286 16 8 0 -3.131850 -0.000091 -0.174522 17 8 0 -1.461011 -0.001019 1.881467 18 1 0 -1.061643 -1.061790 -1.877233 19 1 0 -1.061367 1.064065 -1.876220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472930 0.000000 4 C 2.874788 2.526975 1.488409 0.000000 5 C 2.437992 2.832608 2.526976 1.472931 0.000000 6 C 1.458006 2.437993 2.874789 2.468663 1.346792 7 H 4.037091 2.694773 2.136265 3.489033 4.663040 8 H 1.089327 2.134038 3.470327 3.962646 3.393871 9 H 2.129733 1.090345 2.187655 3.499569 3.922785 10 C 3.673869 2.440007 1.344817 2.490102 3.783152 11 C 4.218964 3.783153 2.490103 1.344818 2.440006 12 H 3.441585 3.922785 3.499569 2.187656 1.090345 13 H 2.184327 3.393871 3.962648 3.470327 2.134038 14 H 4.873642 4.663043 3.489036 2.136267 2.694774 15 S 4.876822 4.112756 3.072371 3.072230 4.112492 16 O 6.099039 5.203515 3.989335 3.988980 5.202947 17 O 4.630878 4.124334 3.515111 3.514781 4.123713 18 H 4.932164 4.238490 2.791314 2.151111 3.455875 19 H 4.607248 3.455873 2.151106 2.791305 4.238486 6 7 8 9 10 6 C 0.000000 7 H 4.873642 0.000000 8 H 2.184326 4.756374 0.000000 9 H 3.441584 2.427674 2.492751 0.000000 10 C 4.218966 1.081138 4.571504 2.634934 0.000000 11 C 3.673867 4.031819 5.305996 4.662084 2.950853 12 H 2.129734 5.614488 4.305619 5.012833 4.662082 13 H 1.089327 5.932374 2.458598 4.305618 5.305998 14 H 4.037090 5.112658 5.932374 5.614492 4.031819 15 S 4.876701 3.583590 5.808511 4.584887 2.932064 16 O 6.098784 4.017596 7.062163 5.580739 3.449622 17 O 4.630583 4.259457 5.417398 4.595402 3.732610 18 H 4.607248 3.754655 6.016365 4.945855 2.728190 19 H 4.932164 1.796837 5.565073 3.715493 1.081616 11 12 13 14 15 11 C 0.000000 12 H 2.634934 0.000000 13 H 4.571502 2.492752 0.000000 14 H 1.081139 2.427674 4.756373 0.000000 15 S 2.931863 4.584454 5.808329 3.583253 0.000000 16 O 3.448884 5.579790 7.061784 4.016451 1.406223 17 O 3.732092 4.594398 5.416959 4.258612 1.403656 18 H 1.081618 3.715495 5.565072 1.796834 2.796813 19 H 2.728176 4.945849 6.016366 3.754642 2.796830 16 17 18 19 16 O 0.000000 17 O 2.649301 0.000000 18 H 2.883087 3.925883 0.000000 19 H 2.883592 3.926109 2.125855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111015 0.6419706 0.6261964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8945134932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941281115081E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146645 0.000011503 0.000373687 2 6 0.000237232 -0.000007241 -0.000261356 3 6 0.000515540 0.000007609 -0.000749396 4 6 0.000515393 -0.000006947 -0.000749240 5 6 0.000237004 0.000007507 -0.000261281 6 6 -0.000146764 -0.000011667 0.000373704 7 1 0.000067993 -0.000008636 -0.000129068 8 1 -0.000041803 -0.000002398 0.000068428 9 1 0.000023934 -0.000001061 -0.000031928 10 6 0.000761968 -0.000064892 -0.001224745 11 6 0.000761573 0.000065912 -0.001224157 12 1 0.000023900 0.000001088 -0.000031919 13 1 -0.000041821 0.000002361 0.000068431 14 1 0.000067947 0.000008737 -0.000129000 15 16 -0.001244960 0.000002884 0.002155890 16 8 -0.000329023 -0.000001910 0.000613994 17 8 -0.001396739 -0.000002939 0.001340543 18 1 0.000067615 0.000017399 -0.000101253 19 1 0.000067656 -0.000017310 -0.000101333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155890 RMS 0.000544734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247816 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.37473 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887613 0.728529 0.474734 2 6 0 1.876816 1.416272 -0.090180 3 6 0 0.749919 0.744594 -0.759895 4 6 0 0.749644 -0.743836 -0.760470 5 6 0 1.876240 -1.416447 -0.091185 6 6 0 2.887310 -0.729516 0.474229 7 1 0 -0.236365 2.556459 -1.315280 8 1 0 3.727344 1.228439 0.955948 9 1 0 1.856413 2.506397 -0.083494 10 6 0 -0.223601 1.475595 -1.330972 11 6 0 -0.224092 -1.474038 -1.332200 12 1 0 1.855383 -2.506568 -0.085253 13 1 0 3.726822 -1.230108 0.955116 14 1 0 -0.237254 -2.554910 -1.317347 15 16 0 -1.937057 0.000079 0.567618 16 8 0 -3.134383 -0.000106 -0.169758 17 8 0 -1.472049 -0.001043 1.892025 18 1 0 -1.053399 -1.059487 -1.889178 19 1 0 -1.053118 1.061773 -1.888177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346784 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874804 2.527028 1.488430 0.000000 5 C 2.438044 2.832718 2.527028 1.472945 0.000000 6 C 1.458046 2.438045 2.874806 2.468664 1.346784 7 H 4.037910 2.695631 2.136366 3.488836 4.663206 8 H 1.089323 2.134038 3.470344 3.962657 3.393890 9 H 2.129743 1.090337 2.187646 3.499607 3.922901 10 C 3.674008 2.440253 1.344705 2.489690 3.782898 11 C 4.218889 3.782898 2.489691 1.344706 2.440253 12 H 3.441648 3.922901 3.499607 2.187647 1.090337 13 H 2.184331 3.393891 3.962659 3.470343 2.134038 14 H 4.874148 4.663208 3.488838 2.136368 2.695632 15 S 4.880236 4.121155 3.088111 3.087975 4.120898 16 O 6.100058 5.208125 3.998830 3.998467 5.207546 17 O 4.641944 4.141595 3.539180 3.538841 4.140958 18 H 4.931193 4.236972 2.789614 2.150485 3.455863 19 H 4.606925 3.455861 2.150479 2.789605 4.236967 6 7 8 9 10 6 C 0.000000 7 H 4.874148 0.000000 8 H 2.184330 4.757426 0.000000 9 H 3.441647 2.428893 2.492789 0.000000 10 C 4.218891 1.081053 4.571768 2.635378 0.000000 11 C 3.674007 4.030551 5.305926 4.661720 2.949634 12 H 2.129743 5.614501 4.305649 5.012965 4.661718 13 H 1.089323 5.932928 2.458547 4.305649 5.305928 14 H 4.037909 5.111369 5.932928 5.614504 4.030551 15 S 4.880118 3.601768 5.809054 4.593037 2.952579 16 O 6.099799 4.030726 7.061149 5.585521 3.463923 17 O 4.641641 4.284219 5.424164 4.611788 3.758563 18 H 4.606926 3.751262 6.015385 4.943989 2.725215 19 H 4.931192 1.797049 5.565037 3.716072 1.081584 11 12 13 14 15 11 C 0.000000 12 H 2.635377 0.000000 13 H 4.571766 2.492790 0.000000 14 H 1.081054 2.428893 4.757424 0.000000 15 S 2.952385 4.592616 5.808876 3.601443 0.000000 16 O 3.463169 5.584555 7.060763 4.029558 1.406169 17 O 3.758024 4.610758 5.423713 4.283343 1.403670 18 H 1.081586 3.716074 5.565037 1.797046 2.817690 19 H 2.725203 4.943983 6.015385 3.751250 2.817706 16 17 18 19 16 O 0.000000 17 O 2.648453 0.000000 18 H 2.899860 3.948807 0.000000 19 H 2.900382 3.949051 2.121260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6995183 0.6389570 0.6249641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5867845865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965691916196E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141215 0.000011748 0.000340440 2 6 0.000225071 -0.000008918 -0.000249697 3 6 0.000482920 0.000006716 -0.000699853 4 6 0.000482750 -0.000006072 -0.000699665 5 6 0.000224832 0.000009182 -0.000249622 6 6 -0.000141330 -0.000011891 0.000340446 7 1 0.000062082 -0.000006958 -0.000114888 8 1 -0.000040102 -0.000002388 0.000062487 9 1 0.000023008 -0.000001272 -0.000030698 10 6 0.000702012 -0.000053234 -0.001114758 11 6 0.000701529 0.000054194 -0.001114080 12 1 0.000022978 0.000001297 -0.000030689 13 1 -0.000040116 0.000002355 0.000062487 14 1 0.000062026 0.000007051 -0.000114808 15 16 -0.001122274 0.000003032 0.001985927 16 8 -0.000294170 -0.000001964 0.000565044 17 8 -0.001336247 -0.000002963 0.001251247 18 1 0.000063098 0.000014153 -0.000094618 19 1 0.000063147 -0.000014068 -0.000094701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985927 RMS 0.000503551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516497 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.61907 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886170 0.728546 0.478599 2 6 0 1.879216 1.416320 -0.093081 3 6 0 0.755308 0.744606 -0.767793 4 6 0 0.755031 -0.743840 -0.768365 5 6 0 1.878638 -1.416492 -0.094085 6 6 0 2.885866 -0.729535 0.478095 7 1 0 -0.228163 2.555890 -1.330375 8 1 0 3.723019 1.228414 0.964842 9 1 0 1.859431 2.506457 -0.087678 10 6 0 -0.215760 1.475066 -1.343481 11 6 0 -0.216256 -1.473498 -1.344701 12 1 0 1.858396 -2.506624 -0.089436 13 1 0 3.722495 -1.230089 0.964010 14 1 0 -0.229061 -2.554328 -1.332431 15 16 0 -1.941752 0.000093 0.575927 16 8 0 -3.136819 -0.000124 -0.165049 17 8 0 -1.483426 -0.001069 1.902700 18 1 0 -1.045062 -1.057438 -1.901241 19 1 0 -1.044774 1.059735 -1.900252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488447 0.000000 5 C 2.438089 2.832813 2.527073 1.472958 0.000000 6 C 1.458081 2.438089 2.874822 2.468668 1.346777 7 H 4.038644 2.696398 2.136461 3.488660 4.663351 8 H 1.089319 2.134038 3.470360 3.962669 3.393906 9 H 2.129749 1.090329 2.187638 3.499638 3.923001 10 C 3.674131 2.440466 1.344605 2.489326 3.782672 11 C 4.218824 3.782672 2.489327 1.344605 2.440466 12 H 3.441702 3.923001 3.499638 2.187639 1.090330 13 H 2.184333 3.393906 3.962670 3.470360 2.134038 14 H 4.874603 4.663354 3.488663 2.136463 2.696399 15 S 4.883538 4.129535 3.103871 3.103739 4.129286 16 O 6.100953 5.212686 4.008313 4.007942 5.212095 17 O 4.653361 4.159266 3.563635 3.563284 4.158611 18 H 4.930311 4.235602 2.788082 2.149904 3.455829 19 H 4.606619 3.455826 2.149899 2.788073 4.235596 6 7 8 9 10 6 C 0.000000 7 H 4.874603 0.000000 8 H 2.184333 4.758367 0.000000 9 H 3.441701 2.429977 2.492821 0.000000 10 C 4.218825 1.080974 4.571999 2.635758 0.000000 11 C 3.674130 4.029432 5.305866 4.661397 2.948565 12 H 2.129749 5.614509 4.305674 5.013081 4.661396 13 H 1.089319 5.933426 2.458503 4.305674 5.305867 14 H 4.038644 5.110219 5.933425 5.614512 4.029432 15 S 4.883423 3.619734 5.809445 4.601219 2.972999 16 O 6.100689 4.043695 7.059981 5.590299 3.478143 17 O 4.653050 4.308886 5.431231 4.628605 3.784660 18 H 4.606620 3.748246 6.014495 4.942310 2.722575 19 H 4.930308 1.797246 5.564985 3.716562 1.081553 11 12 13 14 15 11 C 0.000000 12 H 2.635758 0.000000 13 H 4.571997 2.492821 0.000000 14 H 1.080976 2.429977 4.758365 0.000000 15 S 2.972813 4.600811 5.809272 3.619421 0.000000 16 O 3.477369 5.589314 7.059587 4.042499 1.406140 17 O 3.784096 4.627547 5.430768 4.307974 1.403706 18 H 1.081555 3.716564 5.564986 1.797244 2.838800 19 H 2.722562 4.942303 6.014494 3.748234 2.838815 16 17 18 19 16 O 0.000000 17 O 2.647507 0.000000 18 H 2.916800 3.972159 0.000000 19 H 2.917342 3.972425 2.117173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880607 0.6359531 0.6237131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2797857310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000314 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988287522216E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133344 0.000011712 0.000307261 2 6 0.000212072 -0.000010098 -0.000235588 3 6 0.000451458 0.000006104 -0.000651387 4 6 0.000451270 -0.000005476 -0.000651168 5 6 0.000211830 0.000010352 -0.000235504 6 6 -0.000133450 -0.000011835 0.000307254 7 1 0.000057118 -0.000005622 -0.000103051 8 1 -0.000038014 -0.000002349 0.000056625 9 1 0.000021817 -0.000001413 -0.000028927 10 6 0.000650021 -0.000043622 -0.001019367 11 6 0.000649462 0.000044532 -0.001018608 12 1 0.000021783 0.000001439 -0.000028920 13 1 -0.000038026 0.000002317 0.000056621 14 1 0.000057051 0.000005704 -0.000102959 15 16 -0.001025085 0.000003183 0.001842076 16 8 -0.000260566 -0.000002020 0.000514457 17 8 -0.001273840 -0.000002991 0.001168692 18 1 0.000059194 0.000011500 -0.000088709 19 1 0.000059250 -0.000011416 -0.000088798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842076 RMS 0.000467062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770177 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.86342 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884727 0.728561 0.482357 2 6 0 1.881635 1.416361 -0.096024 3 6 0 0.760730 0.744616 -0.775709 4 6 0 0.760451 -0.743843 -0.776279 5 6 0 1.881054 -1.416530 -0.097027 6 6 0 2.884421 -0.729551 0.481852 7 1 0 -0.220002 2.555387 -1.345023 8 1 0 3.718684 1.228391 0.973573 9 1 0 1.862487 2.506508 -0.091900 10 6 0 -0.207917 1.474607 -1.355843 11 6 0 -0.208421 -1.473027 -1.357052 12 1 0 1.861447 -2.506672 -0.093657 13 1 0 3.718158 -1.230071 0.972740 14 1 0 -0.220910 -2.553812 -1.347065 15 16 0 -1.946405 0.000108 0.584250 16 8 0 -3.139138 -0.000143 -0.160452 17 8 0 -1.495095 -0.001097 1.913476 18 1 0 -1.036614 -1.055615 -1.913436 19 1 0 -1.036317 1.057923 -1.912462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874836 2.527109 1.488459 0.000000 5 C 2.438126 2.832891 2.527110 1.472971 0.000000 6 C 1.458111 2.438126 2.874838 2.468674 1.346769 7 H 4.039301 2.697083 2.136550 3.488506 4.663481 8 H 1.089315 2.134038 3.470377 3.962680 3.393917 9 H 2.129752 1.090323 2.187630 3.499662 3.923085 10 C 3.674236 2.440648 1.344514 2.489006 3.782471 11 C 4.218765 3.782471 2.489007 1.344515 2.440647 12 H 3.441747 3.923085 3.499663 2.187631 1.090323 13 H 2.184336 3.393918 3.962681 3.470377 2.134038 14 H 4.875011 4.663483 3.488508 2.136552 2.697083 15 S 4.886805 4.137926 3.119673 3.119546 4.137686 16 O 6.101735 5.217164 4.017734 4.017353 5.216561 17 O 4.665119 4.177270 3.588391 3.588027 4.176596 18 H 4.929505 4.234363 2.786701 2.149365 3.455776 19 H 4.606324 3.455773 2.149359 2.786691 4.234356 6 7 8 9 10 6 C 0.000000 7 H 4.875011 0.000000 8 H 2.184335 4.759207 0.000000 9 H 3.441747 2.430939 2.492847 0.000000 10 C 4.218766 1.080902 4.572198 2.636085 0.000000 11 C 3.674235 4.028449 5.305811 4.661112 2.947634 12 H 2.129753 5.614515 4.305694 5.013180 4.661111 13 H 1.089315 5.933871 2.458463 4.305694 5.305812 14 H 4.039300 5.109199 5.933870 5.614518 4.028449 15 S 4.886693 3.637583 5.809775 4.609433 2.993400 16 O 6.101464 4.056513 7.058685 5.595020 3.492264 17 O 4.664799 4.333508 5.438616 4.645748 3.810902 18 H 4.606326 3.745568 6.013681 4.940799 2.720234 19 H 4.929502 1.797429 5.564916 3.716975 1.081525 11 12 13 14 15 11 C 0.000000 12 H 2.636084 0.000000 13 H 4.572196 2.492847 0.000000 14 H 1.080903 2.430939 4.759205 0.000000 15 S 2.993221 4.609039 5.809608 3.637281 0.000000 16 O 3.491468 5.594015 7.058283 4.055284 1.406127 17 O 3.810310 4.644659 5.438140 4.332554 1.403754 18 H 1.081527 3.716977 5.564917 1.797427 2.860194 19 H 2.720221 4.940792 6.013679 3.745556 2.860210 16 17 18 19 16 O 0.000000 17 O 2.646518 0.000000 18 H 2.933869 3.995932 0.000000 19 H 2.934434 3.996224 2.113539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6767325 0.6329558 0.6224408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9735605200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100925355499E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123821 0.000011451 0.000275157 2 6 0.000198818 -0.000010836 -0.000220319 3 6 0.000421642 0.000005712 -0.000605070 4 6 0.000421438 -0.000005100 -0.000604830 5 6 0.000198586 0.000011079 -0.000220236 6 6 -0.000123924 -0.000011560 0.000275148 7 1 0.000052903 -0.000004564 -0.000093101 8 1 -0.000035671 -0.000002285 0.000051002 9 1 0.000020455 -0.000001490 -0.000026853 10 6 0.000604783 -0.000035866 -0.000936374 11 6 0.000604149 0.000036729 -0.000935536 12 1 0.000020415 0.000001513 -0.000026844 13 1 -0.000035683 0.000002255 0.000050999 14 1 0.000052823 0.000004641 -0.000093000 15 16 -0.000947874 0.000003340 0.001719348 16 8 -0.000228712 -0.000002075 0.000464507 17 8 -0.001212036 -0.000003026 0.001092973 18 1 0.000055824 0.000009351 -0.000083437 19 1 0.000055886 -0.000009268 -0.000083533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719348 RMS 0.000434703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.10777 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883310 0.728573 0.485974 2 6 0 1.884061 1.416395 -0.098980 3 6 0 0.766171 0.744624 -0.783611 4 6 0 0.765888 -0.743843 -0.784177 5 6 0 1.883477 -1.416560 -0.099982 6 6 0 2.883003 -0.729565 0.485469 7 1 0 -0.211853 2.554943 -1.359298 8 1 0 3.714386 1.228370 0.982074 9 1 0 1.865547 2.506551 -0.096093 10 6 0 -0.200059 1.474209 -1.368080 11 6 0 -0.200572 -1.472618 -1.369278 12 1 0 1.864502 -2.506711 -0.097849 13 1 0 3.713858 -1.230056 0.981240 14 1 0 -0.212774 -2.553355 -1.361323 15 16 0 -1.951057 0.000126 0.592613 16 8 0 -3.141326 -0.000164 -0.156011 17 8 0 -1.507015 -0.001128 1.924343 18 1 0 -1.028039 -1.053992 -1.925778 19 1 0 -1.027731 1.056313 -1.924820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468680 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832956 2.527141 1.472983 0.000000 6 C 1.458139 2.438157 2.874853 2.468680 1.346762 7 H 4.039887 2.697694 2.136633 3.488371 4.663596 8 H 1.089311 2.134038 3.470393 3.962690 3.393925 9 H 2.129753 1.090317 2.187624 3.499682 3.923154 10 C 3.674324 2.440802 1.344432 2.488725 3.782293 11 C 4.218712 3.782294 2.488726 1.344432 2.440802 12 H 3.441785 3.923155 3.499683 2.187625 1.090317 13 H 2.184337 3.393926 3.962691 3.470393 2.134038 14 H 4.875376 4.663598 3.488373 2.136635 2.697694 15 S 4.890103 4.146354 3.135537 3.135415 4.146123 16 O 6.102413 5.221534 4.027049 4.026658 5.220916 17 O 4.677213 4.195546 3.613383 3.613004 4.194851 18 H 4.928766 4.233241 2.785453 2.148864 3.455707 19 H 4.606038 3.455704 2.148858 2.785443 4.233234 6 7 8 9 10 6 C 0.000000 7 H 4.875376 0.000000 8 H 2.184336 4.759955 0.000000 9 H 3.441784 2.431794 2.492869 0.000000 10 C 4.218713 1.080834 4.572367 2.636363 0.000000 11 C 3.674322 4.027589 5.305759 4.660862 2.946827 12 H 2.129754 5.614521 4.305709 5.013262 4.660861 13 H 1.089311 5.934268 2.458427 4.305709 5.305761 14 H 4.039887 5.108298 5.934268 5.614523 4.027589 15 S 4.889996 3.655390 5.810121 4.617678 3.013840 16 O 6.102136 4.069187 7.057289 5.599642 3.506271 17 O 4.676883 4.358124 5.446335 4.663131 3.837291 18 H 4.606041 3.743189 6.012933 4.939438 2.718157 19 H 4.928762 1.797600 5.564828 3.717323 1.081498 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572365 2.492869 0.000000 14 H 1.080835 2.431793 4.759953 0.000000 15 S 3.013667 4.617299 5.809960 3.655099 0.000000 16 O 3.505449 5.598613 7.056877 4.067920 1.406123 17 O 3.836667 4.662009 5.445844 4.357122 1.403808 18 H 1.081500 3.717325 5.564830 1.797597 2.881912 19 H 2.718144 4.939430 6.012930 3.743178 2.881931 16 17 18 19 16 O 0.000000 17 O 2.645533 0.000000 18 H 2.951035 4.020120 0.000000 19 H 2.951628 4.020441 2.110305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6655387 0.6299623 0.6211444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6681431693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102876002341E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113378 0.000011006 0.000244937 2 6 0.000185832 -0.000011208 -0.000204991 3 6 0.000393828 0.000005486 -0.000561643 4 6 0.000393608 -0.000004892 -0.000561380 5 6 0.000185583 0.000011442 -0.000204898 6 6 -0.000113477 -0.000011100 0.000244927 7 1 0.000049283 -0.000003730 -0.000084670 8 1 -0.000033199 -0.000002200 0.000045743 9 1 0.000019019 -0.000001506 -0.000024669 10 6 0.000565263 -0.000029688 -0.000863913 11 6 0.000564564 0.000030506 -0.000863013 12 1 0.000018984 0.000001527 -0.000024660 13 1 -0.000033208 0.000002173 0.000045738 14 1 0.000049197 0.000003800 -0.000084561 15 16 -0.000885858 0.000003511 0.001613493 16 8 -0.000199139 -0.000002136 0.000416961 17 8 -0.001152777 -0.000003071 0.001024111 18 1 0.000052902 0.000007609 -0.000078706 19 1 0.000052971 -0.000007529 -0.000078805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613493 RMS 0.000406009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165379 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.35212 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881939 0.728585 0.489428 2 6 0 1.886486 1.416423 -0.101926 3 6 0 0.771618 0.744631 -0.791473 4 6 0 0.771332 -0.743842 -0.792036 5 6 0 1.885898 -1.416585 -0.102926 6 6 0 2.881631 -0.729578 0.488923 7 1 0 -0.203698 2.554552 -1.373256 8 1 0 3.710162 1.228351 0.990298 9 1 0 1.868587 2.506586 -0.100209 10 6 0 -0.192177 1.473866 -1.380210 11 6 0 -0.192699 -1.472263 -1.381394 12 1 0 1.867535 -2.506742 -0.101963 13 1 0 3.709632 -1.230043 0.989463 14 1 0 -0.204635 -2.552951 -1.375261 15 16 0 -1.955736 0.000145 0.601036 16 8 0 -3.143372 -0.000188 -0.151757 17 8 0 -1.519161 -0.001162 1.935289 18 1 0 -1.019327 -1.052546 -1.938271 19 1 0 -1.019008 1.054879 -1.937331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833008 2.527166 1.472995 0.000000 6 C 1.458163 2.438183 2.874867 2.468688 1.346754 7 H 4.040410 2.698239 2.136710 3.488253 4.663698 8 H 1.089307 2.134037 3.470408 3.962698 3.393930 9 H 2.129752 1.090311 2.187618 3.499696 3.923210 10 C 3.674396 2.440933 1.344357 2.488478 3.782136 11 C 4.218662 3.782137 2.488480 1.344357 2.440932 12 H 3.441816 3.923210 3.499697 2.187619 1.090312 13 H 2.184337 3.393931 3.962700 3.470408 2.134037 14 H 4.875703 4.663700 3.488255 2.136712 2.698239 15 S 4.893484 4.154837 3.151476 3.151359 4.154617 16 O 6.103000 5.225777 4.036228 4.035825 5.225143 17 O 4.689641 4.214051 3.638559 3.638164 4.213333 18 H 4.928086 4.232224 2.784326 2.148398 3.455626 19 H 4.605759 3.455622 2.148392 2.784316 4.232216 6 7 8 9 10 6 C 0.000000 7 H 4.875703 0.000000 8 H 2.184337 4.760620 0.000000 9 H 3.441815 2.432554 2.492887 0.000000 10 C 4.218663 1.080770 4.572508 2.636600 0.000000 11 C 3.674395 4.026838 5.305711 4.660641 2.946129 12 H 2.129753 5.614525 4.305720 5.013328 4.660640 13 H 1.089307 5.934623 2.458394 4.305720 5.305712 14 H 4.040409 5.107504 5.934623 5.614528 4.026839 15 S 4.893382 3.673209 5.810543 4.625953 3.034359 16 O 6.102716 4.081720 7.055815 5.604133 3.520154 17 O 4.689300 4.382761 5.454405 4.680694 3.863824 18 H 4.605763 3.741076 6.012243 4.938212 2.716315 19 H 4.928081 1.797757 5.564724 3.717617 1.081473 11 12 13 14 15 11 C 0.000000 12 H 2.636600 0.000000 13 H 4.572507 2.492888 0.000000 14 H 1.080772 2.432553 4.760618 0.000000 15 S 3.034191 4.625591 5.810389 3.672929 0.000000 16 O 3.519301 5.603078 7.055394 4.080409 1.406121 17 O 3.863163 4.679534 5.453899 4.381706 1.403863 18 H 1.081474 3.717618 5.564726 1.797754 2.903981 19 H 2.716302 4.938203 6.012239 3.741065 2.904003 16 17 18 19 16 O 0.000000 17 O 2.644584 0.000000 18 H 2.968275 4.044714 0.000000 19 H 2.968899 4.045067 2.107425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6544855 0.6269704 0.6198217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3635741828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104696344536E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102606 0.000010434 0.000217079 2 6 0.000173464 -0.000011297 -0.000190277 3 6 0.000368261 0.000005369 -0.000521659 4 6 0.000368031 -0.000004798 -0.000521374 5 6 0.000173209 0.000011522 -0.000190174 6 6 -0.000102704 -0.000010511 0.000217071 7 1 0.000046151 -0.000003069 -0.000077471 8 1 -0.000030714 -0.000002101 0.000040933 9 1 0.000017600 -0.000001477 -0.000022524 10 6 0.000530590 -0.000024795 -0.000800393 11 6 0.000529833 0.000025572 -0.000799436 12 1 0.000017564 0.000001498 -0.000022514 13 1 -0.000030722 0.000002077 0.000040928 14 1 0.000046058 0.000003135 -0.000077355 15 16 -0.000835246 0.000003698 0.001521211 16 8 -0.000172131 -0.000002202 0.000373089 17 8 -0.001097441 -0.000003129 0.000961840 18 1 0.000050365 0.000006197 -0.000074434 19 1 0.000050438 -0.000006121 -0.000074538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521211 RMS 0.000380583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004293833 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.59647 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880632 0.728595 0.492703 2 6 0 1.888904 1.416445 -0.104847 3 6 0 0.777066 0.744636 -0.799277 4 6 0 0.776775 -0.743839 -0.799835 5 6 0 1.888312 -1.416603 -0.105846 6 6 0 2.880322 -0.729589 0.492198 7 1 0 -0.195527 2.554210 -1.386938 8 1 0 3.706040 1.228334 0.998214 9 1 0 1.871589 2.506614 -0.104218 10 6 0 -0.184264 1.473571 -1.392245 11 6 0 -0.184799 -1.471955 -1.393414 12 1 0 1.870530 -2.506765 -0.105970 13 1 0 3.705508 -1.230030 0.997377 14 1 0 -0.196480 -2.552595 -1.388921 15 16 0 -1.960463 0.000167 0.609529 16 8 0 -3.145270 -0.000214 -0.147705 17 8 0 -1.531514 -0.001199 1.946308 18 1 0 -1.010474 -1.051257 -1.950916 19 1 0 -1.010142 1.053603 -1.949996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468696 1.473006 0.000000 4 C 2.874879 2.527186 1.488475 0.000000 5 C 2.438203 2.833049 2.527186 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 4.040876 2.698726 2.136783 3.488149 4.663790 8 H 1.089302 2.134037 3.470422 3.962706 3.393932 9 H 2.129750 1.090306 2.187614 3.499706 3.923253 10 C 3.674454 2.441042 1.344289 2.488263 3.781997 11 C 4.218616 3.781997 2.488264 1.344289 2.441041 12 H 3.441841 3.923253 3.499707 2.187615 1.090307 13 H 2.184337 3.393933 3.962707 3.470423 2.134037 14 H 4.875996 4.663792 3.488152 2.136784 2.698725 15 S 4.896984 4.163389 3.167496 3.167385 4.163181 16 O 6.103506 5.229883 4.045252 4.044835 5.229232 17 O 4.702404 4.232755 3.663884 3.663470 4.232011 18 H 4.927459 4.231302 2.783307 2.147964 3.455535 19 H 4.605489 3.455531 2.147958 2.783296 4.231293 6 7 8 9 10 6 C 0.000000 7 H 4.875996 0.000000 8 H 2.184336 4.761211 0.000000 9 H 3.441840 2.433229 2.492904 0.000000 10 C 4.218617 1.080711 4.572626 2.636802 0.000000 11 C 3.674453 4.026185 5.305664 4.660447 2.945526 12 H 2.129751 5.614529 4.305727 5.013379 4.660446 13 H 1.089302 5.934940 2.458364 4.305726 5.305665 14 H 4.040875 5.106806 5.934939 5.614532 4.026186 15 S 4.896888 3.691072 5.811087 4.634256 3.054979 16 O 6.103215 4.094114 7.054284 5.608471 3.533904 17 O 4.702052 4.407437 5.462839 4.698392 3.890496 18 H 4.605493 3.739198 6.011606 4.937106 2.714680 19 H 4.927453 1.797902 5.564607 3.717863 1.081449 11 12 13 14 15 11 C 0.000000 12 H 2.636801 0.000000 13 H 4.572625 2.492904 0.000000 14 H 1.080713 2.433228 4.761209 0.000000 15 S 3.054817 4.633914 5.810942 3.690804 0.000000 16 O 3.533016 5.607388 7.053852 4.092753 1.406120 17 O 3.889795 4.697192 5.462316 4.406323 1.403914 18 H 1.081451 3.717864 5.564610 1.797899 2.926405 19 H 2.714667 4.937097 6.011601 3.739186 2.926432 16 17 18 19 16 O 0.000000 17 O 2.643690 0.000000 18 H 2.985568 4.069699 0.000000 19 H 2.986228 4.070088 2.104860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6435798 0.6239786 0.6184704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0599107341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106400763166E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092001 0.000009778 0.000191880 2 6 0.000162013 -0.000011182 -0.000176679 3 6 0.000345050 0.000005326 -0.000485359 4 6 0.000344812 -0.000004774 -0.000485052 5 6 0.000161750 0.000011398 -0.000176565 6 6 -0.000092097 -0.000009843 0.000191876 7 1 0.000043417 -0.000002546 -0.000071283 8 1 -0.000028306 -0.000001995 0.000036611 9 1 0.000016250 -0.000001421 -0.000020508 10 6 0.000500060 -0.000020929 -0.000744527 11 6 0.000499250 0.000021667 -0.000743519 12 1 0.000016214 0.000001441 -0.000020497 13 1 -0.000028313 0.000001973 0.000036606 14 1 0.000043317 0.000002607 -0.000071160 15 16 -0.000793098 0.000003908 0.001439920 16 8 -0.000147849 -0.000002280 0.000333653 17 8 -0.001046831 -0.000003202 0.000905804 18 1 0.000048142 0.000005053 -0.000070547 19 1 0.000048220 -0.000004980 -0.000070654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439920 RMS 0.000358070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380416 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.84082 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879400 0.728603 0.495791 2 6 0 1.891314 1.416462 -0.107736 3 6 0 0.782508 0.744640 -0.807011 4 6 0 0.782213 -0.743834 -0.807565 5 6 0 1.890717 -1.416617 -0.108734 6 6 0 2.879088 -0.729599 0.495285 7 1 0 -0.187333 2.553910 -1.400372 8 1 0 3.702042 1.228317 1.005806 9 1 0 1.874542 2.506635 -0.108102 10 6 0 -0.176320 1.473317 -1.404189 11 6 0 -0.176868 -1.471689 -1.405340 12 1 0 1.873477 -2.506782 -0.109852 13 1 0 3.701508 -1.230019 1.004968 14 1 0 -0.188306 -2.552282 -1.402330 15 16 0 -1.965249 0.000192 0.618096 16 8 0 -3.147022 -0.000243 -0.143861 17 8 0 -1.544063 -0.001239 1.957388 18 1 0 -1.001481 -1.050107 -1.963702 19 1 0 -1.001134 1.052467 -1.962804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527202 1.473018 0.000000 6 C 1.458203 2.438220 2.874893 2.468706 1.346740 7 H 4.041290 2.699160 2.136850 3.488059 4.663872 8 H 1.089297 2.134037 3.470436 3.962713 3.393931 9 H 2.129747 1.090301 2.187610 3.499712 3.923285 10 C 3.674500 2.441133 1.344226 2.488073 3.781874 11 C 4.218573 3.781874 2.488074 1.344226 2.441133 12 H 3.441860 3.923285 3.499713 2.187612 1.090302 13 H 2.184336 3.393932 3.962714 3.470437 2.134036 14 H 4.876258 4.663874 3.488062 2.136851 2.699160 15 S 4.900630 4.172018 3.183599 3.183494 4.171823 16 O 6.103944 5.233849 4.054112 4.053679 5.233179 17 O 4.715503 4.251639 3.689333 3.688899 4.250867 18 H 4.926881 4.230465 2.782385 2.147562 3.455438 19 H 4.605228 3.455434 2.147555 2.782373 4.230455 6 7 8 9 10 6 C 0.000000 7 H 4.876258 0.000000 8 H 2.184335 4.761735 0.000000 9 H 3.441860 2.433829 2.492918 0.000000 10 C 4.218574 1.080655 4.572723 2.636973 0.000000 11 C 3.674499 4.025616 5.305620 4.660276 2.945007 12 H 2.129747 5.614533 4.305730 5.013417 4.660276 13 H 1.089297 5.935222 2.458336 4.305730 5.305621 14 H 4.041290 5.106192 5.935221 5.614535 4.025617 15 S 4.900540 3.708999 5.811781 4.642587 3.075711 16 O 6.103644 4.106370 7.052713 5.612648 3.547517 17 O 4.715138 4.432162 5.471648 4.716200 3.917300 18 H 4.605232 3.737528 6.011017 4.936109 2.713230 19 H 4.926874 1.798036 5.564480 3.718069 1.081427 11 12 13 14 15 11 C 0.000000 12 H 2.636972 0.000000 13 H 4.572722 2.492918 0.000000 14 H 1.080657 2.433828 4.761734 0.000000 15 S 3.075555 4.642267 5.811646 3.708742 0.000000 16 O 3.546590 5.611533 7.052270 4.104954 1.406116 17 O 3.916553 4.714955 5.471107 4.430982 1.403961 18 H 1.081428 3.718070 5.564483 1.798033 2.949179 19 H 2.713217 4.936099 6.011010 3.737517 2.949211 16 17 18 19 16 O 0.000000 17 O 2.642863 0.000000 18 H 3.002895 4.095054 0.000000 19 H 3.003596 4.095483 2.102574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6328296 0.6209860 0.6170891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7572297062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108002372368E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081928 0.000009105 0.000169441 2 6 0.000151646 -0.000010929 -0.000164445 3 6 0.000324195 0.000005331 -0.000452772 4 6 0.000323946 -0.000004793 -0.000452446 5 6 0.000151377 0.000011136 -0.000164317 6 6 -0.000082023 -0.000009158 0.000169442 7 1 0.000041013 -0.000002126 -0.000065919 8 1 -0.000026033 -0.000001886 0.000032779 9 1 0.000015012 -0.000001347 -0.000018688 10 6 0.000473076 -0.000017891 -0.000695277 11 6 0.000472216 0.000018591 -0.000694220 12 1 0.000014975 0.000001366 -0.000018675 13 1 -0.000026039 0.000001866 0.000032774 14 1 0.000040906 0.000002182 -0.000065789 15 16 -0.000757224 0.000004141 0.001367754 16 8 -0.000126301 -0.000002368 0.000298957 17 8 -0.001001273 -0.000003291 0.000855481 18 1 0.000046188 0.000004121 -0.000066985 19 1 0.000046272 -0.000004050 -0.000067095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367754 RMS 0.000338151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004436694 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.08517 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878250 0.728611 0.498691 2 6 0 1.893714 1.416475 -0.110591 3 6 0 0.787943 0.744643 -0.814670 4 6 0 0.787643 -0.743829 -0.815218 5 6 0 1.893113 -1.416626 -0.111586 6 6 0 2.877937 -0.729608 0.498185 7 1 0 -0.179115 2.553647 -1.413578 8 1 0 3.698177 1.228302 1.013071 9 1 0 1.877445 2.506650 -0.111858 10 6 0 -0.168345 1.473101 -1.416044 11 6 0 -0.168907 -1.471460 -1.417176 12 1 0 1.876371 -2.506793 -0.113605 13 1 0 3.697641 -1.230009 1.012231 14 1 0 -0.180110 -2.552006 -1.415508 15 16 0 -1.970100 0.000220 0.626733 16 8 0 -3.148629 -0.000274 -0.140219 17 8 0 -1.556800 -0.001283 1.968524 18 1 0 -0.992354 -1.049081 -1.976616 19 1 0 -0.991990 1.051455 -1.975743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473029 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527214 1.473030 0.000000 6 C 1.458220 2.438232 2.874905 2.468716 1.346734 7 H 4.041660 2.699548 2.136912 3.487980 4.663945 8 H 1.089292 2.134037 3.470450 3.962720 3.393929 9 H 2.129742 1.090297 2.187608 3.499713 3.923307 10 C 3.674536 2.441209 1.344169 2.487907 3.781764 11 C 4.218534 3.781764 2.487908 1.344169 2.441208 12 H 3.441875 3.923308 3.499714 2.187609 1.090298 13 H 2.184334 3.393930 3.962721 3.470451 2.134036 14 H 4.876492 4.663947 3.487983 2.136913 2.699547 15 S 4.904432 4.180728 3.199783 3.199684 4.180548 16 O 6.104322 5.237679 4.062805 4.062356 5.236987 17 O 4.728935 4.270691 3.714889 3.714432 4.269889 18 H 4.926349 4.229705 2.781550 2.147188 3.455336 19 H 4.604976 3.455332 2.147181 2.781538 4.229695 6 7 8 9 10 6 C 0.000000 7 H 4.876492 0.000000 8 H 2.184334 4.762201 0.000000 9 H 3.441875 2.434363 2.492931 0.000000 10 C 4.218535 1.080603 4.572802 2.637116 0.000000 11 C 3.674535 4.025122 5.305578 4.660126 2.944561 12 H 2.129743 5.614536 4.305730 5.013443 4.660125 13 H 1.089292 5.935473 2.458311 4.305730 5.305579 14 H 4.041659 5.105654 5.935472 5.614538 4.025124 15 S 4.904349 3.726994 5.812642 4.650947 3.096552 16 O 6.104013 4.118491 7.051115 5.616662 3.560991 17 O 4.728556 4.456939 5.480835 4.734106 3.944226 18 H 4.604982 3.736044 6.010473 4.935210 2.711943 19 H 4.926341 1.798159 5.564346 3.718241 1.081406 11 12 13 14 15 11 C 0.000000 12 H 2.637115 0.000000 13 H 4.572801 2.492931 0.000000 14 H 1.080605 2.434361 4.762199 0.000000 15 S 3.096402 4.650652 5.812518 3.726751 0.000000 16 O 3.560021 5.615512 7.050659 4.117013 1.406110 17 O 3.943429 4.732812 5.480275 4.455685 1.404002 18 H 1.081407 3.718242 5.564350 1.798156 2.972280 19 H 2.711929 4.935198 6.010466 3.736032 2.972318 16 17 18 19 16 O 0.000000 17 O 2.642104 0.000000 18 H 3.020243 4.120754 0.000000 19 H 3.020989 4.121227 2.100536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6222425 0.6179923 0.6156765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4556227578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109513000345E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072621 0.000008450 0.000149695 2 6 0.000142425 -0.000010597 -0.000153656 3 6 0.000305613 0.000005357 -0.000423770 4 6 0.000305358 -0.000004836 -0.000423427 5 6 0.000142150 0.000010795 -0.000153516 6 6 -0.000072716 -0.000008491 0.000149702 7 1 0.000038883 -0.000001788 -0.000061247 8 1 -0.000023940 -0.000001780 0.000029418 9 1 0.000013904 -0.000001269 -0.000017084 10 6 0.000449145 -0.000015503 -0.000651745 11 6 0.000448236 0.000016168 -0.000650641 12 1 0.000013865 0.000001287 -0.000017069 13 1 -0.000023947 0.000001761 0.000029415 14 1 0.000038771 0.000001841 -0.000061112 15 16 -0.000726068 0.000004399 0.001303275 16 8 -0.000107372 -0.000002468 0.000268945 17 8 -0.000960686 -0.000003395 0.000810337 18 1 0.000044456 0.000003364 -0.000063702 19 1 0.000044546 -0.000003295 -0.000063818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303275 RMS 0.000320523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475516 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.32951 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877185 0.728618 0.501407 2 6 0 1.896107 1.416484 -0.113412 3 6 0 0.793371 0.744644 -0.822252 4 6 0 0.793065 -0.743821 -0.822794 5 6 0 1.895501 -1.416631 -0.114404 6 6 0 2.876870 -0.729616 0.500902 7 1 0 -0.170877 2.553418 -1.426570 8 1 0 3.694450 1.228287 1.020015 9 1 0 1.880297 2.506660 -0.115490 10 6 0 -0.160342 1.472915 -1.427811 11 6 0 -0.160920 -1.471262 -1.428921 12 1 0 1.879215 -2.506799 -0.117234 13 1 0 3.693912 -1.229999 1.019174 14 1 0 -0.171897 -2.551762 -1.428469 15 16 0 -1.975016 0.000252 0.635436 16 8 0 -3.150098 -0.000309 -0.136770 17 8 0 -1.569723 -0.001331 1.979705 18 1 0 -0.983101 -1.048165 -1.989641 19 1 0 -0.982718 1.050553 -1.988795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473041 0.000000 4 C 2.874916 2.527221 1.488466 0.000000 5 C 2.438241 2.833116 2.527221 1.473042 0.000000 6 C 1.458234 2.438242 2.874917 2.468727 1.346728 7 H 4.041989 2.699894 2.136969 3.487910 4.664009 8 H 1.089287 2.134037 3.470464 3.962726 3.393924 9 H 2.129738 1.090292 2.187606 3.499712 3.923321 10 C 3.674565 2.441272 1.344116 2.487760 3.781667 11 C 4.218497 3.781667 2.487762 1.344116 2.441271 12 H 3.441887 3.923322 3.499713 2.187607 1.090293 13 H 2.184332 3.393925 3.962727 3.470464 2.134037 14 H 4.876701 4.664011 3.487913 2.136971 2.699893 15 S 4.908395 4.189520 3.216044 3.215953 4.189358 16 O 6.104650 5.241377 4.071338 4.070869 5.240662 17 O 4.742697 4.289908 3.740541 3.740061 4.289071 18 H 4.925859 4.229016 2.780794 2.146841 3.455232 19 H 4.604736 3.455228 2.146833 2.780781 4.229004 6 7 8 9 10 6 C 0.000000 7 H 4.876702 0.000000 8 H 2.184331 4.762616 0.000000 9 H 3.441886 2.434837 2.492942 0.000000 10 C 4.218498 1.080554 4.572867 2.637237 0.000000 11 C 3.674564 4.024693 5.305538 4.659993 2.944178 12 H 2.129738 5.614538 4.305727 5.013460 4.659992 13 H 1.089287 5.935697 2.458287 4.305727 5.305539 14 H 4.041988 5.105181 5.935696 5.614539 4.024694 15 S 4.908320 3.745056 5.813676 4.659336 3.117494 16 O 6.104331 4.130480 7.049500 5.620518 3.574328 17 O 4.742303 4.481765 5.490399 4.752104 3.971262 18 H 4.604742 3.734723 6.009971 4.934397 2.710800 19 H 4.925851 1.798272 5.564210 3.718383 1.081386 11 12 13 14 15 11 C 0.000000 12 H 2.637235 0.000000 13 H 4.572866 2.492943 0.000000 14 H 1.080556 2.434835 4.762613 0.000000 15 S 3.117350 4.659068 5.813563 3.744826 0.000000 16 O 3.573310 5.619330 7.049029 4.128933 1.406101 17 O 3.970409 4.750757 5.489817 4.480431 1.404039 18 H 1.081388 3.718383 5.564214 1.798269 2.995681 19 H 2.710786 4.934385 6.009963 3.734712 2.995726 16 17 18 19 16 O 0.000000 17 O 2.641411 0.000000 18 H 3.037599 4.146769 0.000000 19 H 3.038395 4.147291 2.098719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6118256 0.6149981 0.6142317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1551922851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110943173675E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064210 0.000007836 0.000132474 2 6 0.000134340 -0.000010224 -0.000144286 3 6 0.000289148 0.000005388 -0.000398095 4 6 0.000288881 -0.000004882 -0.000397721 5 6 0.000134055 0.000010418 -0.000144136 6 6 -0.000064308 -0.000007869 0.000132491 7 1 0.000036981 -0.000001518 -0.000057153 8 1 -0.000022056 -0.000001679 0.000026493 9 1 0.000012930 -0.000001193 -0.000015694 10 6 0.000427845 -0.000013629 -0.000613177 11 6 0.000426893 0.000014260 -0.000612033 12 1 0.000012893 0.000001209 -0.000015678 13 1 -0.000022060 0.000001663 0.000026488 14 1 0.000036866 0.000001565 -0.000057013 15 16 -0.000698521 0.000004692 0.001245383 16 8 -0.000090852 -0.000002586 0.000243320 17 8 -0.000924732 -0.000003519 0.000769789 18 1 0.000042904 0.000002746 -0.000060667 19 1 0.000043001 -0.000002681 -0.000060786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245383 RMS 0.000304901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508363 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.57386 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876205 0.728624 0.503947 2 6 0 1.898496 1.416490 -0.116203 3 6 0 0.798792 0.744644 -0.829758 4 6 0 0.798480 -0.743813 -0.830293 5 6 0 1.897884 -1.416633 -0.117192 6 6 0 2.875888 -0.729623 0.503442 7 1 0 -0.162622 2.553216 -1.439359 8 1 0 3.690860 1.228274 1.026654 9 1 0 1.883104 2.506666 -0.119009 10 6 0 -0.152313 1.472757 -1.439487 11 6 0 -0.152909 -1.471091 -1.440574 12 1 0 1.882013 -2.506801 -0.120749 13 1 0 3.690319 -1.229991 1.025811 14 1 0 -0.163669 -2.551548 -1.441225 15 16 0 -1.979994 0.000288 0.644197 16 8 0 -3.151437 -0.000348 -0.133497 17 8 0 -1.582826 -0.001384 1.990923 18 1 0 -0.973733 -1.047347 -2.002756 19 1 0 -0.973329 1.049748 -2.001938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874927 2.527225 1.488458 0.000000 5 C 2.438248 2.833123 2.527226 1.473054 0.000000 6 C 1.458247 2.438249 2.874928 2.468739 1.346723 7 H 4.042283 2.700203 2.137022 3.487848 4.664066 8 H 1.089282 2.134038 3.470478 3.962731 3.393918 9 H 2.129732 1.090288 2.187605 3.499707 3.923327 10 C 3.674587 2.441324 1.344068 2.487631 3.781579 11 C 4.218464 3.781579 2.487632 1.344068 2.441323 12 H 3.441894 3.923328 3.499708 2.187606 1.090289 13 H 2.184329 3.393919 3.962732 3.470478 2.134037 14 H 4.876889 4.664068 3.487851 2.137024 2.700202 15 S 4.912516 4.198395 3.232377 3.232294 4.198251 16 O 6.104933 5.244955 4.079719 4.079229 5.244213 17 O 4.756781 4.309286 3.766285 3.765777 4.308412 18 H 4.925409 4.228389 2.780108 2.146519 3.455128 19 H 4.604508 3.455123 2.146511 2.780094 4.228377 6 7 8 9 10 6 C 0.000000 7 H 4.876890 0.000000 8 H 2.184328 4.762984 0.000000 9 H 3.441894 2.435259 2.492952 0.000000 10 C 4.218465 1.080509 4.572920 2.637338 0.000000 11 C 3.674586 4.024319 5.305501 4.659875 2.943848 12 H 2.129733 5.614538 4.305722 5.013467 4.659875 13 H 1.089282 5.935897 2.458265 4.305722 5.305503 14 H 4.042282 5.104764 5.935896 5.614540 4.024321 15 S 4.912450 3.763176 5.814878 4.667755 3.138522 16 O 6.104603 4.142340 7.047872 5.624227 3.587533 17 O 4.756370 4.506639 5.500331 4.770199 3.998396 18 H 4.604515 3.733547 6.009509 4.933663 2.709783 19 H 4.925400 1.798376 5.564073 3.718500 1.081368 11 12 13 14 15 11 C 0.000000 12 H 2.637336 0.000000 13 H 4.572919 2.492953 0.000000 14 H 1.080511 2.435256 4.762982 0.000000 15 S 3.138385 4.667519 5.814780 3.762962 0.000000 16 O 3.586461 5.622997 7.047386 4.140716 1.406090 17 O 3.997483 4.768793 5.499725 4.505217 1.404071 18 H 1.081369 3.718500 5.564077 1.798372 3.019347 19 H 2.709769 4.933649 6.009500 3.733535 3.019399 16 17 18 19 16 O 0.000000 17 O 2.640777 0.000000 18 H 3.054952 4.173069 0.000000 19 H 3.055802 4.173644 2.097095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6015847 0.6127563 0.6120019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8560472456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112302130667E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056733 0.000007274 0.000117531 2 6 0.000127280 -0.000009844 -0.000136190 3 6 0.000274605 0.000005419 -0.000375437 4 6 0.000274333 -0.000004919 -0.000375058 5 6 0.000126994 0.000010027 -0.000136014 6 6 -0.000056825 -0.000007298 0.000117550 7 1 0.000035282 -0.000001298 -0.000053564 8 1 -0.000020371 -0.000001586 0.000023962 9 1 0.000012089 -0.000001122 -0.000014506 10 6 0.000408790 -0.000012157 -0.000578885 11 6 0.000407787 0.000012754 -0.000577692 12 1 0.000012049 0.000001137 -0.000014488 13 1 -0.000020377 0.000001571 0.000023960 14 1 0.000035160 0.000001342 -0.000053418 15 16 -0.000673818 0.000004999 0.001193200 16 8 -0.000076486 -0.000002708 0.000221597 17 8 -0.000892872 -0.000003656 0.000733279 18 1 0.000041506 0.000002249 -0.000057854 19 1 0.000041608 -0.000002185 -0.000057975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193200 RMS 0.000291018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542689 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.81821 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875307 0.728629 0.506322 2 6 0 1.900883 1.416493 -0.118970 3 6 0 0.804208 0.744644 -0.837191 4 6 0 0.803890 -0.743804 -0.837719 5 6 0 1.900265 -1.416632 -0.119955 6 6 0 2.874988 -0.729629 0.505817 7 1 0 -0.154356 2.553039 -1.451955 8 1 0 3.687400 1.228262 1.033006 9 1 0 1.885872 2.506669 -0.122429 10 6 0 -0.144263 1.472621 -1.451072 11 6 0 -0.144879 -1.470942 -1.452134 12 1 0 1.884772 -2.506799 -0.124164 13 1 0 3.686857 -1.229983 1.032161 14 1 0 -0.155431 -2.551357 -1.453784 15 16 0 -1.985028 0.000327 0.653009 16 8 0 -3.152654 -0.000390 -0.130383 17 8 0 -1.596107 -0.001441 2.002170 18 1 0 -0.964263 -1.046613 -2.015940 19 1 0 -0.963836 1.049029 -2.015154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468751 1.473064 0.000000 4 C 2.874938 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438253 2.874939 2.468752 1.346718 7 H 4.042546 2.700480 2.137071 3.487792 4.664116 8 H 1.089277 2.134039 3.470492 3.962737 3.393911 9 H 2.129726 1.090284 2.187604 3.499699 3.923328 10 C 3.674605 2.441366 1.344024 2.487516 3.781501 11 C 4.218434 3.781501 2.487517 1.344023 2.441365 12 H 3.441899 3.923329 3.499700 2.187606 1.090285 13 H 2.184326 3.393912 3.962738 3.470493 2.134038 14 H 4.877058 4.664117 3.487795 2.137073 2.700479 15 S 4.916788 4.207349 3.248776 3.248702 4.207226 16 O 6.105176 5.248421 4.087959 4.087447 5.247651 17 O 4.771175 4.328824 3.792114 3.791577 4.327910 18 H 4.924996 4.227818 2.779485 2.146221 3.455024 19 H 4.604293 3.455020 2.146213 2.779471 4.227805 6 7 8 9 10 6 C 0.000000 7 H 4.877059 0.000000 8 H 2.184325 4.763313 0.000000 9 H 3.441898 2.435635 2.492961 0.000000 10 C 4.218435 1.080466 4.572964 2.637422 0.000000 11 C 3.674604 4.023992 5.305467 4.659769 2.943563 12 H 2.129727 5.614538 4.305716 5.013468 4.659769 13 H 1.089277 5.936076 2.458245 4.305716 5.305468 14 H 4.042545 5.104397 5.936075 5.614539 4.023994 15 S 4.916732 3.781346 5.816241 4.676208 3.159624 16 O 6.104834 4.154076 7.046233 5.627802 3.600610 17 O 4.770746 4.531556 5.510617 4.788394 4.025617 18 H 4.604300 3.732495 6.009084 4.932997 2.708877 19 H 4.924986 1.798471 5.563937 3.718596 1.081350 11 12 13 14 15 11 C 0.000000 12 H 2.637420 0.000000 13 H 4.572962 2.492962 0.000000 14 H 1.080468 2.435632 4.763311 0.000000 15 S 3.159495 4.676006 5.816158 3.781150 0.000000 16 O 3.599480 5.626525 7.045730 4.152368 1.406077 17 O 4.024638 4.786923 5.509986 4.530037 1.404100 18 H 1.081352 3.718596 5.563943 1.798467 3.043244 19 H 2.708862 4.932983 6.009074 3.732484 3.043305 16 17 18 19 16 O 0.000000 17 O 2.640194 0.000000 18 H 3.072289 4.199622 0.000000 19 H 3.073201 4.200256 2.095642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5915243 0.6112473 0.6090080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5582959520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000353 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113597857543E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050181 0.000006793 0.000104595 2 6 0.000121165 -0.000009475 -0.000129218 3 6 0.000261735 0.000005430 -0.000355412 4 6 0.000261452 -0.000004946 -0.000355006 5 6 0.000120869 0.000009653 -0.000129033 6 6 -0.000050270 -0.000006808 0.000104623 7 1 0.000033752 -0.000001121 -0.000050389 8 1 -0.000018887 -0.000001503 0.000021773 9 1 0.000011362 -0.000001060 -0.000013500 10 6 0.000391663 -0.000011003 -0.000548293 11 6 0.000390614 0.000011569 -0.000547055 12 1 0.000011321 0.000001074 -0.000013480 13 1 -0.000018892 0.000001489 0.000021770 14 1 0.000033620 0.000001164 -0.000050237 15 16 -0.000651358 0.000005353 0.001145946 16 8 -0.000063966 -0.000002853 0.000203283 17 8 -0.000864560 -0.000003818 0.000700224 18 1 0.000040228 0.000001843 -0.000055234 19 1 0.000040333 -0.000001782 -0.000055358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145946 RMS 0.000278622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590220 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.06256 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874486 0.728633 0.508543 2 6 0 1.903272 1.416494 -0.121718 3 6 0 0.809622 0.744642 -0.844557 4 6 0 0.809296 -0.743793 -0.845077 5 6 0 1.902648 -1.416628 -0.122700 6 6 0 2.874165 -0.729634 0.508039 7 1 0 -0.146082 2.552883 -1.464367 8 1 0 3.684062 1.228250 1.039092 9 1 0 1.888608 2.506668 -0.125764 10 6 0 -0.136196 1.472504 -1.462565 11 6 0 -0.136834 -1.470812 -1.463600 12 1 0 1.887498 -2.506794 -0.127494 13 1 0 3.683516 -1.229976 1.038246 14 1 0 -0.147189 -2.551187 -1.466155 15 16 0 -1.990114 0.000372 0.661865 16 8 0 -3.153756 -0.000437 -0.127410 17 8 0 -1.609563 -0.001504 2.013439 18 1 0 -0.954702 -1.045952 -2.029174 19 1 0 -0.954250 1.048383 -2.028422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874949 2.527226 1.488435 0.000000 5 C 2.438254 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874951 2.468766 1.346713 7 H 4.042782 2.700729 2.137117 3.487741 4.664159 8 H 1.089271 2.134040 3.470507 3.962742 3.393903 9 H 2.129720 1.090281 2.187604 3.499689 3.923323 10 C 3.674619 2.441402 1.343983 2.487413 3.781430 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 H 3.441901 3.923324 3.499690 2.187605 1.090282 13 H 2.184322 3.393904 3.962743 3.470507 2.134040 14 H 4.877210 4.664161 3.487744 2.137119 2.700728 15 S 4.921200 4.216380 3.265236 3.265173 4.216281 16 O 6.105381 5.251786 4.096072 4.095535 5.250984 17 O 4.785866 4.348519 3.818027 3.817458 4.347561 18 H 4.924616 4.227298 2.778918 2.145944 3.454923 19 H 4.604091 3.454918 2.145936 2.778902 4.227284 6 7 8 9 10 6 C 0.000000 7 H 4.877211 0.000000 8 H 2.184321 4.763608 0.000000 9 H 3.441900 2.435971 2.492970 0.000000 10 C 4.218408 1.080426 4.573000 2.637493 0.000000 11 C 3.674618 4.023705 5.305436 4.659675 2.943316 12 H 2.129721 5.614535 4.305708 5.013463 4.659675 13 H 1.089271 5.936237 2.458226 4.305708 5.305437 14 H 4.042781 5.104070 5.936236 5.614537 4.023708 15 S 4.921156 3.799557 5.817754 4.684695 3.180784 16 O 6.105026 4.165693 7.044583 5.631253 3.613566 17 O 4.785417 4.556512 5.521242 4.806695 4.052914 18 H 4.604099 3.731553 6.008692 4.932392 2.708066 19 H 4.924605 1.798559 5.563806 3.718675 1.081334 11 12 13 14 15 11 C 0.000000 12 H 2.637490 0.000000 13 H 4.572998 2.492970 0.000000 14 H 1.080428 2.435967 4.763605 0.000000 15 S 3.180665 4.684532 5.817689 3.799380 0.000000 16 O 3.612371 5.629925 7.044062 4.163893 1.406064 17 O 4.051863 4.805154 5.520583 4.554887 1.404128 18 H 1.081336 3.718675 5.563811 1.798554 3.067338 19 H 2.708051 4.932377 6.008681 3.731541 3.067407 16 17 18 19 16 O 0.000000 17 O 2.639653 0.000000 18 H 3.089603 4.226397 0.000000 19 H 3.090582 4.227096 2.094336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5816475 0.6097071 0.6060152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2620447649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000357 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114837151198E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044487 0.000006354 0.000093412 2 6 0.000115840 -0.000009125 -0.000123230 3 6 0.000250314 0.000005425 -0.000337648 4 6 0.000250030 -0.000004953 -0.000337225 5 6 0.000115537 0.000009296 -0.000123026 6 6 -0.000044583 -0.000006363 0.000093447 7 1 0.000032360 -0.000000979 -0.000047567 8 1 -0.000017585 -0.000001426 0.000019873 9 1 0.000010740 -0.000001005 -0.000012647 10 6 0.000376146 -0.000010091 -0.000520836 11 6 0.000375041 0.000010632 -0.000519546 12 1 0.000010698 0.000001020 -0.000012625 13 1 -0.000017588 0.000001413 0.000019871 14 1 0.000032225 0.000001019 -0.000047410 15 16 -0.000630664 0.000005724 0.001102910 16 8 -0.000053016 -0.000003004 0.000187850 17 8 -0.000839209 -0.000003994 0.000670107 18 1 0.000039046 0.000001512 -0.000052789 19 1 0.000039157 -0.000001455 -0.000052918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102910 RMS 0.000267480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653864 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.30691 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873737 0.728637 0.510622 2 6 0 1.905666 1.416492 -0.124453 3 6 0 0.815035 0.744639 -0.851861 4 6 0 0.814702 -0.743781 -0.852372 5 6 0 1.905035 -1.416623 -0.125430 6 6 0 2.873413 -0.729638 0.510118 7 1 0 -0.137805 2.552744 -1.476604 8 1 0 3.680836 1.228239 1.044935 9 1 0 1.891320 2.506665 -0.129030 10 6 0 -0.128116 1.472402 -1.473968 11 6 0 -0.128777 -1.470697 -1.474972 12 1 0 1.890198 -2.506787 -0.130753 13 1 0 3.680288 -1.229969 1.044088 14 1 0 -0.138948 -2.551034 -1.478348 15 16 0 -1.995245 0.000421 0.670758 16 8 0 -3.154749 -0.000488 -0.124560 17 8 0 -1.623189 -0.001573 2.024722 18 1 0 -0.945063 -1.045356 -2.042438 19 1 0 -0.944584 1.047802 -2.041723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468779 1.473087 0.000000 4 C 2.874960 2.527222 1.488421 0.000000 5 C 2.438255 2.833115 2.527223 1.473087 0.000000 6 C 1.458275 2.438256 2.874961 2.468780 1.346710 7 H 4.042996 2.700954 2.137159 3.487694 4.664197 8 H 1.089266 2.134042 3.470521 3.962747 3.393894 9 H 2.129714 1.090277 2.187604 3.499677 3.923314 10 C 3.674630 2.441431 1.343946 2.487319 3.781365 11 C 4.218382 3.781365 2.487321 1.343945 2.441429 12 H 3.441901 3.923315 3.499678 2.187605 1.090278 13 H 2.184318 3.393896 3.962748 3.470522 2.134042 14 H 4.877348 4.664198 3.487698 2.137161 2.700952 15 S 4.925741 4.225485 3.281753 3.281701 4.225412 16 O 6.105549 5.255058 4.104068 4.103503 5.254222 17 O 4.800839 4.368372 3.844022 3.843417 4.367366 18 H 4.924266 4.226821 2.778399 2.145687 3.454825 19 H 4.603901 3.454819 2.145678 2.778383 4.226806 6 7 8 9 10 6 C 0.000000 7 H 4.877349 0.000000 8 H 2.184317 4.763873 0.000000 9 H 3.441900 2.436273 2.492977 0.000000 10 C 4.218383 1.080388 4.573030 2.637552 0.000000 11 C 3.674629 4.023451 5.305406 4.659589 2.943100 12 H 2.129715 5.614531 4.305699 5.013453 4.659589 13 H 1.089266 5.936382 2.458208 4.305699 5.305408 14 H 4.042994 5.103778 5.936381 5.614533 4.023454 15 S 4.925710 3.817799 5.819402 4.693219 3.201990 16 O 6.105180 4.177196 7.042919 5.634595 3.626405 17 O 4.800368 4.581504 5.532187 4.825109 4.080279 18 H 4.603909 3.730704 6.008331 4.931841 2.707336 19 H 4.924255 1.798639 5.563679 3.718740 1.081319 11 12 13 14 15 11 C 0.000000 12 H 2.637550 0.000000 13 H 4.573028 2.492977 0.000000 14 H 1.080390 2.436269 4.763870 0.000000 15 S 3.201881 4.693099 5.819356 3.817646 0.000000 16 O 3.625139 5.633211 7.042378 4.175295 1.406052 17 O 4.079148 4.823491 5.531498 4.579763 1.404155 18 H 1.081321 3.718740 5.563685 1.798634 3.091595 19 H 2.707320 4.931825 6.008319 3.730692 3.091673 16 17 18 19 16 O 0.000000 17 O 2.639146 0.000000 18 H 3.106882 4.253367 0.000000 19 H 3.107935 4.254135 2.093158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5719563 0.6081362 0.6030251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9673945891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116025705007E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039581 0.000006001 0.000083695 2 6 0.000111187 -0.000008806 -0.000118023 3 6 0.000240095 0.000005411 -0.000321793 4 6 0.000239801 -0.000004951 -0.000321349 5 6 0.000110873 0.000008973 -0.000117808 6 6 -0.000039676 -0.000006002 0.000083738 7 1 0.000031085 -0.000000865 -0.000045043 8 1 -0.000016444 -0.000001362 0.000018216 9 1 0.000010205 -0.000000957 -0.000011925 10 6 0.000361969 -0.000009372 -0.000496011 11 6 0.000360810 0.000009882 -0.000494674 12 1 0.000010161 0.000000972 -0.000011900 13 1 -0.000016449 0.000001349 0.000018217 14 1 0.000030944 0.000000904 -0.000044879 15 16 -0.000611364 0.000006136 0.001063462 16 8 -0.000043347 -0.000003175 0.000174785 17 8 -0.000816258 -0.000004191 0.000642424 18 1 0.000037937 0.000001247 -0.000050498 19 1 0.000038055 -0.000001193 -0.000050634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063462 RMS 0.000257378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004739531 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.55126 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873054 0.728640 0.512570 2 6 0 1.908066 1.416489 -0.127181 3 6 0 0.820450 0.744636 -0.859109 4 6 0 0.820107 -0.743769 -0.859610 5 6 0 1.907428 -1.416616 -0.128153 6 6 0 2.872727 -0.729642 0.512068 7 1 0 -0.129530 2.552619 -1.488675 8 1 0 3.677711 1.228228 1.050556 9 1 0 1.894014 2.506661 -0.132241 10 6 0 -0.120026 1.472313 -1.485279 11 6 0 -0.120713 -1.470595 -1.486251 12 1 0 1.892880 -2.506778 -0.133957 13 1 0 3.677160 -1.229963 1.049707 14 1 0 -0.130711 -2.550896 -1.490372 15 16 0 -2.000414 0.000477 0.679682 16 8 0 -3.155640 -0.000545 -0.121819 17 8 0 -1.636981 -0.001647 2.036013 18 1 0 -0.935357 -1.044814 -2.055715 19 1 0 -0.934848 1.047275 -2.055040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473097 0.000000 4 C 2.874971 2.527216 1.488405 0.000000 5 C 2.438254 2.833105 2.527217 1.473098 0.000000 6 C 1.458282 2.438255 2.874972 2.468795 1.346706 7 H 4.043190 2.701157 2.137198 3.487650 4.664229 8 H 1.089261 2.134045 3.470536 3.962752 3.393885 9 H 2.129708 1.090274 2.187604 3.499662 3.923302 10 C 3.674640 2.441456 1.343912 2.487234 3.781306 11 C 4.218360 3.781305 2.487235 1.343911 2.441454 12 H 3.441899 3.923303 3.499664 2.187605 1.090275 13 H 2.184314 3.393887 3.962753 3.470537 2.134044 14 H 4.877472 4.664231 3.487654 2.137200 2.701156 15 S 4.930399 4.234659 3.298321 3.298282 4.234617 16 O 6.105679 5.258245 4.111956 4.111361 5.257372 17 O 4.816079 4.388381 3.870095 3.869453 4.387322 18 H 4.923944 4.226383 2.777923 2.145449 3.454730 19 H 4.603723 3.454725 2.145440 2.777905 4.226368 6 7 8 9 10 6 C 0.000000 7 H 4.877474 0.000000 8 H 2.184313 4.764113 0.000000 9 H 3.441899 2.436546 2.492984 0.000000 10 C 4.218361 1.080353 4.573056 2.637602 0.000000 11 C 3.674639 4.023224 5.305380 4.659510 2.942908 12 H 2.129709 5.614526 4.305690 5.013440 4.659510 13 H 1.089261 5.936513 2.458191 4.305690 5.305381 14 H 4.043188 5.103515 5.936511 5.614527 4.023227 15 S 4.930383 3.836066 5.821170 4.701782 3.223231 16 O 6.105293 4.188590 7.041238 5.637836 3.639133 17 O 4.815585 4.606529 5.543435 4.843642 4.107702 18 H 4.603732 3.729935 6.007998 4.931336 2.706676 19 H 4.923932 1.798713 5.563557 3.718794 1.081305 11 12 13 14 15 11 C 0.000000 12 H 2.637600 0.000000 13 H 4.573054 2.492984 0.000000 14 H 1.080355 2.436541 4.764110 0.000000 15 S 3.223134 4.701710 5.821146 3.835939 0.000000 16 O 3.637789 5.636392 7.040674 4.186577 1.406041 17 O 4.106485 4.841939 5.542711 4.604662 1.404181 18 H 1.081307 3.718793 5.563564 1.798708 3.115987 19 H 2.706659 4.931319 6.007985 3.729922 3.116074 16 17 18 19 16 O 0.000000 17 O 2.638667 0.000000 18 H 3.124118 4.280505 0.000000 19 H 3.125250 4.281349 2.092089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5624514 0.6065355 0.6000389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6744437370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117168189945E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035347 0.000005678 0.000075222 2 6 0.000107057 -0.000008514 -0.000113485 3 6 0.000230876 0.000005378 -0.000307506 4 6 0.000230571 -0.000004924 -0.000307037 5 6 0.000106733 0.000008675 -0.000113247 6 6 -0.000035442 -0.000005676 0.000075273 7 1 0.000029904 -0.000000773 -0.000042761 8 1 -0.000015448 -0.000001301 0.000016764 9 1 0.000009739 -0.000000918 -0.000011310 10 6 0.000348859 -0.000008802 -0.000473367 11 6 0.000347648 0.000009286 -0.000471975 12 1 0.000009693 0.000000930 -0.000011282 13 1 -0.000015453 0.000001291 0.000016765 14 1 0.000029754 0.000000808 -0.000042588 15 16 -0.000593123 0.000006583 0.001026980 16 8 -0.000034707 -0.000003362 0.000163640 17 8 -0.000795208 -0.000004411 0.000616740 18 1 0.000036886 0.000001031 -0.000048345 19 1 0.000037009 -0.000000980 -0.000048482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026980 RMS 0.000248120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004844552 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.79561 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872430 0.728643 0.514399 2 6 0 1.910476 1.416485 -0.129907 3 6 0 0.825867 0.744631 -0.866305 4 6 0 0.825515 -0.743756 -0.866796 5 6 0 1.909830 -1.416607 -0.130874 6 6 0 2.872100 -0.729645 0.513897 7 1 0 -0.121259 2.552505 -1.500588 8 1 0 3.674675 1.228218 1.055974 9 1 0 1.896696 2.506655 -0.135409 10 6 0 -0.111930 1.472234 -1.496501 11 6 0 -0.112644 -1.470503 -1.497437 12 1 0 1.895550 -2.506768 -0.137116 13 1 0 3.674122 -1.229957 1.055125 14 1 0 -0.122482 -2.550770 -1.502234 15 16 0 -2.005617 0.000538 0.688632 16 8 0 -3.156432 -0.000607 -0.119171 17 8 0 -1.650936 -0.001729 2.047307 18 1 0 -0.925596 -1.044319 -2.068990 19 1 0 -0.925054 1.046794 -2.068358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874980 2.527209 1.488387 0.000000 5 C 2.438252 2.833093 2.527209 1.473108 0.000000 6 C 1.458288 2.438254 2.874982 2.468810 1.346704 7 H 4.043367 2.701343 2.137235 3.487608 4.664257 8 H 1.089256 2.134047 3.470551 3.962756 3.393875 9 H 2.129702 1.090271 2.187604 3.499646 3.923287 10 C 3.674649 2.441477 1.343880 2.487155 3.781250 11 C 4.218339 3.781250 2.487156 1.343880 2.441475 12 H 3.441896 3.923288 3.499648 2.187606 1.090272 13 H 2.184310 3.393877 3.962758 3.470551 2.134047 14 H 4.877586 4.664259 3.487612 2.137237 2.701341 15 S 4.935163 4.243901 3.314936 3.314912 4.243891 16 O 6.105767 5.261352 4.119744 4.119116 5.260437 17 O 4.831572 4.408543 3.896248 3.895563 4.407426 18 H 4.923646 4.225980 2.777484 2.145227 3.454639 19 H 4.603557 3.454634 2.145217 2.777466 4.225963 6 7 8 9 10 6 C 0.000000 7 H 4.877588 0.000000 8 H 2.184308 4.764333 0.000000 9 H 3.441896 2.436793 2.492990 0.000000 10 C 4.218341 1.080319 4.573078 2.637646 0.000000 11 C 3.674647 4.023018 5.305355 4.659437 2.942737 12 H 2.129703 5.614519 4.305680 5.013423 4.659437 13 H 1.089255 5.936633 2.458176 4.305680 5.305357 14 H 4.043365 5.103275 5.936631 5.614520 4.023021 15 S 4.935162 3.854351 5.823046 4.710383 3.244495 16 O 6.105364 4.199877 7.039532 5.640987 3.651752 17 O 4.831052 4.631586 5.554967 4.862298 4.135177 18 H 4.603566 3.729234 6.007689 4.930871 2.706074 19 H 4.923633 1.798781 5.563441 3.718839 1.081292 11 12 13 14 15 11 C 0.000000 12 H 2.637643 0.000000 13 H 4.573076 2.492991 0.000000 14 H 1.080322 2.436788 4.764329 0.000000 15 S 3.244412 4.710366 5.823046 3.854253 0.000000 16 O 3.650322 5.639475 7.038944 4.197742 1.406031 17 O 4.133866 4.860503 5.554207 4.629581 1.404208 18 H 1.081294 3.718838 5.563448 1.798776 3.140487 19 H 2.706057 4.930852 6.007675 3.729220 3.140583 16 17 18 19 16 O 0.000000 17 O 2.638209 0.000000 18 H 3.141299 4.307786 0.000000 19 H 3.142519 4.308713 2.091114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5531329 0.6049060 0.5970578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3832833768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118268372913E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031712 0.000005418 0.000067758 2 6 0.000103367 -0.000008247 -0.000109450 3 6 0.000222415 0.000005348 -0.000294477 4 6 0.000222098 -0.000004903 -0.000293979 5 6 0.000103031 0.000008403 -0.000109191 6 6 -0.000031807 -0.000005409 0.000067820 7 1 0.000028801 -0.000000702 -0.000040686 8 1 -0.000014570 -0.000001250 0.000015476 9 1 0.000009334 -0.000000883 -0.000010781 10 6 0.000336613 -0.000008350 -0.000452498 11 6 0.000335345 0.000008805 -0.000451050 12 1 0.000009287 0.000000895 -0.000010752 13 1 -0.000014575 0.000001240 0.000015478 14 1 0.000028644 0.000000734 -0.000040507 15 16 -0.000575643 0.000007042 0.000992907 16 8 -0.000026869 -0.000003551 0.000154022 17 8 -0.000775621 -0.000004640 0.000592643 18 1 0.000035865 0.000000855 -0.000046295 19 1 0.000035997 -0.000000805 -0.000046438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992907 RMS 0.000239533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004972985 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.03996 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871859 0.728645 0.516116 2 6 0 1.912896 1.416480 -0.132636 3 6 0 0.831288 0.744626 -0.873454 4 6 0 0.830926 -0.743742 -0.873933 5 6 0 1.912241 -1.416598 -0.133595 6 6 0 2.871527 -0.729648 0.515617 7 1 0 -0.112997 2.552401 -1.512353 8 1 0 3.671721 1.228209 1.061206 9 1 0 1.899372 2.506647 -0.138546 10 6 0 -0.103829 1.472162 -1.507634 11 6 0 -0.104574 -1.470418 -1.508532 12 1 0 1.898212 -2.506756 -0.140244 13 1 0 3.671164 -1.229951 1.060357 14 1 0 -0.114265 -2.550653 -1.513943 15 16 0 -2.010847 0.000607 0.697606 16 8 0 -3.157126 -0.000676 -0.116608 17 8 0 -1.665052 -0.001819 2.058599 18 1 0 -0.915790 -1.043864 -2.082248 19 1 0 -0.915213 1.046353 -2.081662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468824 1.473118 0.000000 4 C 2.874990 2.527199 1.488368 0.000000 5 C 2.438249 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438251 2.874991 2.468825 1.346701 7 H 4.043530 2.701514 2.137268 3.487568 4.664281 8 H 1.089250 2.134050 3.470566 3.962760 3.393866 9 H 2.129696 1.090267 2.187605 3.499628 3.923270 10 C 3.674657 2.441496 1.343851 2.487081 3.781198 11 C 4.218321 3.781197 2.487083 1.343851 2.441494 12 H 3.441892 3.923271 3.499630 2.187606 1.090269 13 H 2.184305 3.393868 3.962762 3.470566 2.134050 14 H 4.877691 4.664282 3.487572 2.137271 2.701512 15 S 4.940020 4.253205 3.331595 3.331586 4.253232 16 O 6.105810 5.264381 4.127437 4.126773 5.263422 17 O 4.847307 4.428859 3.922477 3.921747 4.427679 18 H 4.923369 4.225605 2.777077 2.145021 3.454553 19 H 4.603401 3.454547 2.145010 2.777058 4.225587 6 7 8 9 10 6 C 0.000000 7 H 4.877693 0.000000 8 H 2.184304 4.764534 0.000000 9 H 3.441892 2.437020 2.492997 0.000000 10 C 4.218323 1.080288 4.573099 2.637684 0.000000 11 C 3.674655 4.022830 5.305332 4.659368 2.942580 12 H 2.129697 5.614510 4.305669 5.013404 4.659369 13 H 1.089250 5.936742 2.458161 4.305669 5.305334 14 H 4.043528 5.103054 5.936740 5.614511 4.022833 15 S 4.940037 3.872649 5.825014 4.719025 3.265773 16 O 6.105388 4.211060 7.037795 5.644052 3.664264 17 O 4.846759 4.656674 5.566768 4.881082 4.162698 18 H 4.603411 3.728589 6.007402 4.930440 2.705522 19 H 4.923356 1.798845 5.563331 3.718877 1.081279 11 12 13 14 15 11 C 0.000000 12 H 2.637681 0.000000 13 H 4.573096 2.492997 0.000000 14 H 1.080292 2.437014 4.764530 0.000000 15 S 3.265706 4.719068 5.825042 3.872583 0.000000 16 O 3.662741 5.642468 7.037181 4.208793 1.406023 17 O 4.161286 4.879187 5.565968 4.654520 1.404237 18 H 1.081281 3.718876 5.563339 1.798840 3.165068 19 H 2.705504 4.930421 6.007387 3.728575 3.165174 16 17 18 19 16 O 0.000000 17 O 2.637767 0.000000 18 H 3.158413 4.335189 0.000000 19 H 3.159728 4.336206 2.090217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5440004 0.6032489 0.5940829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0939999164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119329218463E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028561 0.000005186 0.000061133 2 6 0.000099998 -0.000008005 -0.000105828 3 6 0.000214565 0.000005290 -0.000282443 4 6 0.000214240 -0.000004851 -0.000281926 5 6 0.000099652 0.000008156 -0.000105545 6 6 -0.000028656 -0.000005173 0.000061201 7 1 0.000027761 -0.000000643 -0.000038773 8 1 -0.000013793 -0.000001206 0.000014324 9 1 0.000008970 -0.000000853 -0.000010317 10 6 0.000324993 -0.000007978 -0.000433036 11 6 0.000323660 0.000008407 -0.000431520 12 1 0.000008922 0.000000864 -0.000010286 13 1 -0.000013798 0.000001198 0.000014327 14 1 0.000027597 0.000000673 -0.000038587 15 16 -0.000558705 0.000007549 0.000960748 16 8 -0.000019621 -0.000003764 0.000145582 17 8 -0.000757098 -0.000004896 0.000569775 18 1 0.000034868 0.000000711 -0.000044341 19 1 0.000035006 -0.000000665 -0.000044487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960748 RMS 0.000231465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005122524 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.28431 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871337 0.728647 0.517731 2 6 0 1.915327 1.416474 -0.135370 3 6 0 0.836713 0.744620 -0.880561 4 6 0 0.836341 -0.743727 -0.881027 5 6 0 1.914664 -1.416588 -0.136323 6 6 0 2.871001 -0.729650 0.517233 7 1 0 -0.104746 2.552305 -1.523977 8 1 0 3.668839 1.228200 1.066268 9 1 0 1.902045 2.506639 -0.141662 10 6 0 -0.095729 1.472096 -1.518679 11 6 0 -0.096506 -1.470339 -1.519536 12 1 0 1.900870 -2.506744 -0.143349 13 1 0 3.668279 -1.229946 1.065418 14 1 0 -0.106062 -2.550543 -1.525507 15 16 0 -2.016100 0.000683 0.706600 16 8 0 -3.157724 -0.000751 -0.114119 17 8 0 -1.679325 -0.001917 2.069885 18 1 0 -0.905949 -1.043442 -2.095475 19 1 0 -0.905334 1.045946 -2.094938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468839 1.473127 0.000000 4 C 2.874999 2.527189 1.488347 0.000000 5 C 2.438246 2.833062 2.527190 1.473128 0.000000 6 C 1.458297 2.438248 2.875000 2.468840 1.346700 7 H 4.043682 2.701672 2.137300 3.487528 4.664301 8 H 1.089245 2.134054 3.470580 3.962764 3.393856 9 H 2.129690 1.090265 2.187605 3.499609 3.923251 10 C 3.674665 2.441512 1.343825 2.487012 3.781148 11 C 4.218304 3.781148 2.487013 1.343824 2.441510 12 H 3.441888 3.923253 3.499611 2.187606 1.090266 13 H 2.184300 3.393858 3.962765 3.470581 2.134053 14 H 4.877788 4.664302 3.487532 2.137303 2.701670 15 S 4.944961 4.262569 3.348293 3.348302 4.262637 16 O 6.105803 5.267336 4.135038 4.134334 5.266327 17 O 4.863273 4.449327 3.948785 3.948005 4.448079 18 H 4.923112 4.225257 2.776698 2.144828 3.454471 19 H 4.603255 3.454465 2.144817 2.776678 4.225238 6 7 8 9 10 6 C 0.000000 7 H 4.877790 0.000000 8 H 2.184299 4.764720 0.000000 9 H 3.441887 2.437230 2.493002 0.000000 10 C 4.218307 1.080259 4.573118 2.637718 0.000000 11 C 3.674663 4.022655 5.305310 4.659303 2.942436 12 H 2.129692 5.614499 4.305658 5.013384 4.659304 13 H 1.089245 5.936843 2.458146 4.305658 5.305313 14 H 4.043680 5.102848 5.936840 5.614500 4.022658 15 S 4.944997 3.890954 5.827065 4.727708 3.287058 16 O 6.105360 4.222140 7.036021 5.647037 3.676667 17 O 4.862694 4.681794 5.578825 4.900001 4.190260 18 H 4.603266 3.727993 6.007134 4.930040 2.705010 19 H 4.923097 1.798904 5.563227 3.718910 1.081268 11 12 13 14 15 11 C 0.000000 12 H 2.637714 0.000000 13 H 4.573115 2.493003 0.000000 14 H 1.080263 2.437223 4.764716 0.000000 15 S 3.287009 4.727817 5.827123 3.890925 0.000000 16 O 3.675043 5.645373 7.035378 4.219727 1.406019 17 O 4.188738 4.897996 5.577982 4.679476 1.404268 18 H 1.081270 3.718909 5.563235 1.798899 3.189711 19 H 2.704992 4.930019 6.007118 3.727978 3.189827 16 17 18 19 16 O 0.000000 17 O 2.637335 0.000000 18 H 3.175448 4.362695 0.000000 19 H 3.176866 4.363809 2.089388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5350532 0.6015651 0.5911155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8066748232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000371 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120352995835E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025812 0.000004996 0.000055177 2 6 0.000096876 -0.000007786 -0.000102501 3 6 0.000207153 0.000005236 -0.000271176 4 6 0.000206811 -0.000004803 -0.000270625 5 6 0.000096518 0.000007931 -0.000102204 6 6 -0.000025911 -0.000004977 0.000055259 7 1 0.000026761 -0.000000597 -0.000036991 8 1 -0.000013096 -0.000001166 0.000013277 9 1 0.000008643 -0.000000827 -0.000009910 10 6 0.000313839 -0.000007676 -0.000414667 11 6 0.000312444 0.000008077 -0.000413090 12 1 0.000008593 0.000000838 -0.000009875 13 1 -0.000013100 0.000001158 0.000013280 14 1 0.000026590 0.000000625 -0.000036796 15 16 -0.000542086 0.000008089 0.000930046 16 8 -0.000012806 -0.000003989 0.000138031 17 8 -0.000739315 -0.000005173 0.000547837 18 1 0.000033876 0.000000592 -0.000042459 19 1 0.000034022 -0.000000548 -0.000042613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930046 RMS 0.000223787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005294793 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.52866 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870858 0.728649 0.519250 2 6 0 1.917771 1.416467 -0.138115 3 6 0 0.842144 0.744614 -0.887627 4 6 0 0.841760 -0.743712 -0.888080 5 6 0 1.917098 -1.416577 -0.139059 6 6 0 2.870520 -0.729652 0.518754 7 1 0 -0.096508 2.552214 -1.535466 8 1 0 3.666022 1.228191 1.071171 9 1 0 1.904720 2.506631 -0.144765 10 6 0 -0.087631 1.472035 -1.529636 11 6 0 -0.088444 -1.470265 -1.530449 12 1 0 1.903530 -2.506731 -0.146440 13 1 0 3.665459 -1.229941 1.070321 14 1 0 -0.097877 -2.550440 -1.536931 15 16 0 -2.021370 0.000767 0.715614 16 8 0 -3.158222 -0.000833 -0.111699 17 8 0 -1.693757 -0.002024 2.081163 18 1 0 -0.896083 -1.043048 -2.108658 19 1 0 -0.895427 1.045566 -2.108176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468854 1.473136 0.000000 4 C 2.875007 2.527177 1.488326 0.000000 5 C 2.438242 2.833044 2.527178 1.473137 0.000000 6 C 1.458301 2.438244 2.875009 2.468855 1.346698 7 H 4.043824 2.701820 2.137330 3.487489 4.664318 8 H 1.089240 2.134057 3.470594 3.962767 3.393845 9 H 2.129685 1.090262 2.187605 3.499589 3.923231 10 C 3.674673 2.441528 1.343800 2.486945 3.781101 11 C 4.218289 3.781100 2.486946 1.343799 2.441526 12 H 3.441882 3.923233 3.499592 2.187606 1.090264 13 H 2.184295 3.393848 3.962769 3.470595 2.134056 14 H 4.877878 4.664319 3.487494 2.137333 2.701817 15 S 4.949977 4.271990 3.365026 3.365055 4.272103 16 O 6.105740 5.270213 4.142545 4.141798 5.269151 17 O 4.879464 4.469949 3.975169 3.974336 4.468626 18 H 4.922871 4.224930 2.776344 2.144647 3.454394 19 H 4.603119 3.454387 2.144635 2.776322 4.224910 6 7 8 9 10 6 C 0.000000 7 H 4.877880 0.000000 8 H 2.184293 4.764895 0.000000 9 H 3.441882 2.437425 2.493008 0.000000 10 C 4.218291 1.080232 4.573136 2.637749 0.000000 11 C 3.674671 4.022490 5.305290 4.659240 2.942300 12 H 2.129686 5.614487 4.305647 5.013362 4.659241 13 H 1.089240 5.936936 2.458133 4.305648 5.305293 14 H 4.043821 5.102654 5.936934 5.614488 4.022494 15 S 4.950036 3.909263 5.829186 4.736432 3.308341 16 O 6.105275 4.233114 7.034201 5.649943 3.688958 17 O 4.878851 4.706946 5.591130 4.919058 4.217862 18 H 4.603130 3.727436 6.006883 4.929665 2.704533 19 H 4.922856 1.798960 5.563129 3.718940 1.081257 11 12 13 14 15 11 C 0.000000 12 H 2.637745 0.000000 13 H 4.573133 2.493009 0.000000 14 H 1.080235 2.437417 4.764890 0.000000 15 S 3.308313 4.736615 5.829278 3.909276 0.000000 16 O 3.687224 5.648191 7.033527 4.230543 1.406016 17 O 4.216218 4.916934 5.590239 4.704450 1.404301 18 H 1.081259 3.718938 5.563138 1.798954 3.214395 19 H 2.704514 4.929642 6.006866 3.727420 3.214520 16 17 18 19 16 O 0.000000 17 O 2.636912 0.000000 18 H 3.192386 4.390286 0.000000 19 H 3.193918 4.391507 2.088614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5262902 0.5998558 0.5881567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5213854356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121341383147E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023382 0.000004843 0.000049753 2 6 0.000093914 -0.000007584 -0.000099378 3 6 0.000200055 0.000005174 -0.000260493 4 6 0.000199696 -0.000004744 -0.000259914 5 6 0.000093548 0.000007722 -0.000099054 6 6 -0.000023483 -0.000004818 0.000049849 7 1 0.000025794 -0.000000561 -0.000035310 8 1 -0.000012458 -0.000001131 0.000012310 9 1 0.000008347 -0.000000804 -0.000009550 10 6 0.000302985 -0.000007416 -0.000397116 11 6 0.000301524 0.000007789 -0.000395471 12 1 0.000008293 0.000000813 -0.000009509 13 1 -0.000012463 0.000001122 0.000012314 14 1 0.000025611 0.000000586 -0.000035104 15 16 -0.000525635 0.000008667 0.000900424 16 8 -0.000006269 -0.000004231 0.000131130 17 8 -0.000721996 -0.000005472 0.000526558 18 1 0.000032883 0.000000495 -0.000040641 19 1 0.000033037 -0.000000451 -0.000040798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900424 RMS 0.000216388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005495038 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.77301 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870421 0.728651 0.520677 2 6 0 1.920229 1.416460 -0.140872 3 6 0 0.847579 0.744607 -0.894656 4 6 0 0.847182 -0.743696 -0.895094 5 6 0 1.919545 -1.416565 -0.141807 6 6 0 2.870079 -0.729653 0.520183 7 1 0 -0.088286 2.552128 -1.546826 8 1 0 3.663264 1.228183 1.075925 9 1 0 1.907400 2.506621 -0.147863 10 6 0 -0.079540 1.471976 -1.540506 11 6 0 -0.080391 -1.470194 -1.541270 12 1 0 1.906193 -2.506717 -0.149524 13 1 0 3.662698 -1.229936 1.075075 14 1 0 -0.089713 -2.550341 -1.548219 15 16 0 -2.026654 0.000861 0.724644 16 8 0 -3.158618 -0.000924 -0.109346 17 8 0 -1.708347 -0.002142 2.092429 18 1 0 -0.886202 -1.042678 -2.121787 19 1 0 -0.885500 1.045210 -2.121362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875014 2.527163 1.488303 0.000000 5 C 2.438237 2.833026 2.527165 1.473146 0.000000 6 C 1.458304 2.438240 2.875017 2.468870 1.346697 7 H 4.043957 2.701959 2.137358 3.487451 4.664332 8 H 1.089235 2.134061 3.470608 3.962769 3.393835 9 H 2.129680 1.090259 2.187605 3.499568 3.923210 10 C 3.674681 2.441543 1.343777 2.486880 3.781055 11 C 4.218274 3.781054 2.486882 1.343776 2.441540 12 H 3.441876 3.923212 3.499571 2.187607 1.090261 13 H 2.184290 3.393838 3.962771 3.470608 2.134060 14 H 4.877962 4.664334 3.487455 2.137361 2.701956 15 S 4.955061 4.281463 3.381790 3.381842 4.281627 16 O 6.105614 5.273012 4.149957 4.149162 5.271891 17 O 4.895874 4.490727 4.001633 4.000741 4.489322 18 H 4.922645 4.224623 2.776010 2.144478 3.454321 19 H 4.602991 3.454314 2.144465 2.775987 4.224601 6 7 8 9 10 6 C 0.000000 7 H 4.877965 0.000000 8 H 2.184288 4.765058 0.000000 9 H 3.441876 2.437608 2.493014 0.000000 10 C 4.218277 1.080206 4.573153 2.637779 0.000000 11 C 3.674679 4.022334 5.305271 4.659180 2.942171 12 H 2.129681 5.614474 4.305636 5.013339 4.659181 13 H 1.089235 5.937024 2.458119 4.305637 5.305274 14 H 4.043954 5.102470 5.937021 5.614475 4.022338 15 S 4.955144 3.927571 5.831371 4.745196 3.329616 16 O 6.105124 4.243979 7.032329 5.652770 3.701132 17 O 4.895224 4.732131 5.603677 4.938262 4.245498 18 H 4.603003 3.726913 6.006647 4.929312 2.704085 19 H 4.922629 1.799012 5.563037 3.718967 1.081247 11 12 13 14 15 11 C 0.000000 12 H 2.637774 0.000000 13 H 4.573150 2.493015 0.000000 14 H 1.080210 2.437600 4.765053 0.000000 15 S 3.329611 4.745461 5.831500 3.927630 0.000000 16 O 3.699276 5.650922 7.031619 4.241234 1.406017 17 O 4.243723 4.936006 5.602733 4.729441 1.404337 18 H 1.081250 3.718965 5.563046 1.799006 3.239101 19 H 2.704064 4.929288 6.006630 3.726896 3.239236 16 17 18 19 16 O 0.000000 17 O 2.636493 0.000000 18 H 3.209213 4.417947 0.000000 19 H 3.210867 4.419282 2.087887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177108 0.5981219 0.5852074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2382052303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122295566967E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021208 0.000004691 0.000044770 2 6 0.000091105 -0.000007390 -0.000096454 3 6 0.000193132 0.000005107 -0.000250187 4 6 0.000192760 -0.000004683 -0.000249570 5 6 0.000090714 0.000007525 -0.000096102 6 6 -0.000021311 -0.000004661 0.000044875 7 1 0.000024847 -0.000000531 -0.000033707 8 1 -0.000011870 -0.000001097 0.000011412 9 1 0.000008063 -0.000000783 -0.000009207 10 6 0.000292320 -0.000007193 -0.000380193 11 6 0.000290781 0.000007541 -0.000378476 12 1 0.000008009 0.000000792 -0.000009165 13 1 -0.000011875 0.000001092 0.000011418 14 1 0.000024657 0.000000553 -0.000033492 15 16 -0.000509226 0.000009266 0.000871556 16 8 0.000000120 -0.000004481 0.000124724 17 8 -0.000704930 -0.000005787 0.000505679 18 1 0.000031874 0.000000411 -0.000038858 19 1 0.000032036 -0.000000371 -0.000039023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871556 RMS 0.000209179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005721127 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.01736 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870023 0.728652 0.522016 2 6 0 1.922701 1.416453 -0.143645 3 6 0 0.853017 0.744600 -0.901648 4 6 0 0.852607 -0.743680 -0.902070 5 6 0 1.922006 -1.416554 -0.144569 6 6 0 2.869677 -0.729654 0.521524 7 1 0 -0.080084 2.552046 -1.558061 8 1 0 3.660564 1.228175 1.080535 9 1 0 1.910088 2.506612 -0.150962 10 6 0 -0.071458 1.471920 -1.551288 11 6 0 -0.072351 -1.470125 -1.551999 12 1 0 1.908863 -2.506703 -0.152607 13 1 0 3.659993 -1.229931 1.079685 14 1 0 -0.081573 -2.550246 -1.559377 15 16 0 -2.031948 0.000964 0.733693 16 8 0 -3.158906 -0.001023 -0.107056 17 8 0 -1.723099 -0.002271 2.103683 18 1 0 -0.876315 -1.042328 -2.134848 19 1 0 -0.875564 1.044873 -2.134486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468883 1.473153 0.000000 4 C 2.875021 2.527149 1.488279 0.000000 5 C 2.438233 2.833007 2.527151 1.473154 0.000000 6 C 1.458306 2.438235 2.875024 2.468884 1.346697 7 H 4.044083 2.702090 2.137385 3.487412 4.664344 8 H 1.089230 2.134064 3.470621 3.962771 3.393825 9 H 2.129675 1.090256 2.187605 3.499546 3.923189 10 C 3.674689 2.441558 1.343756 2.486818 3.781010 11 C 4.218261 3.781009 2.486819 1.343755 2.441555 12 H 3.441870 3.923191 3.499549 2.187607 1.090259 13 H 2.184284 3.393828 3.962773 3.470622 2.134063 14 H 4.878041 4.664345 3.487417 2.137388 2.702086 15 S 4.960207 4.290988 3.398582 3.398658 4.291207 16 O 6.105418 5.275728 4.157265 4.156419 5.274542 17 O 4.912503 4.511665 4.028176 4.027220 4.510169 18 H 4.922432 4.224332 2.775695 2.144319 3.454252 19 H 4.602870 3.454245 2.144305 2.775670 4.224309 6 7 8 9 10 6 C 0.000000 7 H 4.878044 0.000000 8 H 2.184282 4.765214 0.000000 9 H 3.441869 2.437781 2.493020 0.000000 10 C 4.218264 1.080181 4.573170 2.637807 0.000000 11 C 3.674687 4.022183 5.305253 4.659121 2.942046 12 H 2.129677 5.614459 4.305626 5.013316 4.659122 13 H 1.089230 5.937106 2.458106 4.305626 5.305257 14 H 4.044080 5.102292 5.937103 5.614460 4.022187 15 S 4.960317 3.945874 5.833613 4.754002 3.350876 16 O 6.104902 4.254729 7.030395 5.655516 3.713180 17 O 4.911813 4.757352 5.616463 4.957617 4.273168 18 H 4.602883 3.726418 6.006424 4.928977 2.703660 19 H 4.922415 1.799062 5.562950 3.718992 1.081238 11 12 13 14 15 11 C 0.000000 12 H 2.637802 0.000000 13 H 4.573166 2.493021 0.000000 14 H 1.080186 2.437772 4.765208 0.000000 15 S 3.350898 4.754358 5.833782 3.945986 0.000000 16 O 3.711191 5.653564 7.029648 4.251794 1.406021 17 O 4.271250 4.955217 5.615461 4.754450 1.404376 18 H 1.081241 3.718990 5.562959 1.799055 3.263813 19 H 2.703638 4.928952 6.006406 3.726400 3.263958 16 17 18 19 16 O 0.000000 17 O 2.636078 0.000000 18 H 3.225907 4.445661 0.000000 19 H 3.227696 4.447123 2.087201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5093143 0.5963643 0.5822688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9572082836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123216335234E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019215 0.000004559 0.000040118 2 6 0.000088356 -0.000007208 -0.000093608 3 6 0.000186329 0.000005025 -0.000240169 4 6 0.000185943 -0.000004605 -0.000239523 5 6 0.000087950 0.000007338 -0.000093230 6 6 -0.000019323 -0.000004524 0.000040239 7 1 0.000023910 -0.000000505 -0.000032161 8 1 -0.000011316 -0.000001067 0.000010564 9 1 0.000007797 -0.000000763 -0.000008892 10 6 0.000281725 -0.000006985 -0.000363700 11 6 0.000280104 0.000007306 -0.000361899 12 1 0.000007739 0.000000772 -0.000008846 13 1 -0.000011320 0.000001062 0.000010571 14 1 0.000023711 0.000000525 -0.000031937 15 16 -0.000492737 0.000009894 0.000843151 16 8 0.000006400 -0.000004743 0.000118609 17 8 -0.000687910 -0.000006120 0.000485102 18 1 0.000030842 0.000000340 -0.000037108 19 1 0.000031014 -0.000000303 -0.000037279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843151 RMS 0.000202087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005967596 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.26172 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869662 0.728653 0.523268 2 6 0 1.925188 1.416446 -0.146435 3 6 0 0.858458 0.744592 -0.908605 4 6 0 0.858033 -0.743663 -0.909009 5 6 0 1.924481 -1.416542 -0.147348 6 6 0 2.869312 -0.729655 0.522780 7 1 0 -0.071903 2.551966 -1.569174 8 1 0 3.657918 1.228167 1.085006 9 1 0 1.912787 2.506602 -0.154067 10 6 0 -0.063388 1.471866 -1.561980 11 6 0 -0.064328 -1.470058 -1.562634 12 1 0 1.911541 -2.506689 -0.155695 13 1 0 3.657343 -1.229926 1.084157 14 1 0 -0.073460 -2.550155 -1.570406 15 16 0 -2.037249 0.001079 0.742758 16 8 0 -3.159078 -0.001132 -0.104832 17 8 0 -1.738016 -0.002412 2.114922 18 1 0 -0.866431 -1.041995 -2.147831 19 1 0 -0.865626 1.044554 -2.147537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468897 1.473161 0.000000 4 C 2.875027 2.527134 1.488255 0.000000 5 C 2.438228 2.832988 2.527136 1.473161 0.000000 6 C 1.458308 2.438230 2.875030 2.468898 1.346696 7 H 4.044204 2.702214 2.137411 3.487373 4.664353 8 H 1.089225 2.134068 3.470634 3.962772 3.393815 9 H 2.129670 1.090254 2.187605 3.499524 3.923167 10 C 3.674698 2.441572 1.343737 2.486756 3.780966 11 C 4.218248 3.780965 2.486758 1.343736 2.441569 12 H 3.441864 3.923170 3.499526 2.187607 1.090256 13 H 2.184278 3.393819 3.962774 3.470634 2.134067 14 H 4.878116 4.664355 3.487378 2.137414 2.702211 15 S 4.965412 4.300562 3.415396 3.415499 4.300842 16 O 6.105146 5.278354 4.164463 4.163561 5.277098 17 O 4.929353 4.532765 4.054801 4.053774 4.531171 18 H 4.922231 4.224056 2.775395 2.144169 3.454187 19 H 4.602757 3.454180 2.144154 2.775369 4.224032 6 7 8 9 10 6 C 0.000000 7 H 4.878119 0.000000 8 H 2.184276 4.765362 0.000000 9 H 3.441863 2.437945 2.493026 0.000000 10 C 4.218252 1.080158 4.573187 2.637834 0.000000 11 C 3.674696 4.022037 5.305236 4.659063 2.941924 12 H 2.129672 5.614443 4.305615 5.013292 4.659065 13 H 1.089224 5.937184 2.458094 4.305615 5.305240 14 H 4.044200 5.102121 5.937180 5.614444 4.022042 15 S 4.965552 3.964169 5.835906 4.762848 3.372115 16 O 6.104599 4.265356 7.028394 5.658177 3.725090 17 O 4.928618 4.782609 5.629490 4.977130 4.300870 18 H 4.602771 3.725946 6.006213 4.928660 2.703256 19 H 4.922212 1.799109 5.562867 3.719017 1.081230 11 12 13 14 15 11 C 0.000000 12 H 2.637829 0.000000 13 H 4.573183 2.493027 0.000000 14 H 1.080163 2.437935 4.765355 0.000000 15 S 3.372165 4.763304 5.836121 3.964340 0.000000 16 O 3.722957 5.656110 7.027605 4.262213 1.406028 17 O 4.298795 4.974573 5.628425 4.779475 1.404417 18 H 1.081233 3.719014 5.562877 1.799102 3.288514 19 H 2.703232 4.928633 6.006194 3.725927 3.288669 16 17 18 19 16 O 0.000000 17 O 2.635664 0.000000 18 H 3.242448 4.473417 0.000000 19 H 3.244383 4.475015 2.086549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011004 0.5945838 0.5793416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784652388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124104162965E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017357 0.000004448 0.000035732 2 6 0.000085655 -0.000007031 -0.000090816 3 6 0.000179564 0.000004945 -0.000230335 4 6 0.000179160 -0.000004529 -0.000229647 5 6 0.000085228 0.000007157 -0.000090408 6 6 -0.000017467 -0.000004406 0.000035864 7 1 0.000022978 -0.000000485 -0.000030660 8 1 -0.000010784 -0.000001038 0.000009755 9 1 0.000007541 -0.000000744 -0.000008592 10 6 0.000271124 -0.000006787 -0.000347496 11 6 0.000269417 0.000007083 -0.000345612 12 1 0.000007481 0.000000752 -0.000008543 13 1 -0.000010789 0.000001034 0.000009764 14 1 0.000022768 0.000000502 -0.000030425 15 16 -0.000476136 0.000010554 0.000815024 16 8 0.000012671 -0.000005017 0.000112692 17 8 -0.000670805 -0.000006473 0.000464640 18 1 0.000029784 0.000000279 -0.000035379 19 1 0.000029966 -0.000000244 -0.000035558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815024 RMS 0.000195056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006246425 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.50607 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869339 0.728654 0.524434 2 6 0 1.927691 1.416438 -0.149246 3 6 0 0.863901 0.744584 -0.915525 4 6 0 0.863459 -0.743646 -0.915910 5 6 0 1.926971 -1.416530 -0.150145 6 6 0 2.868984 -0.729655 0.523950 7 1 0 -0.063746 2.551889 -1.580167 8 1 0 3.655326 1.228159 1.089339 9 1 0 1.915498 2.506592 -0.157182 10 6 0 -0.055336 1.471812 -1.572580 11 6 0 -0.056326 -1.469993 -1.573172 12 1 0 1.914231 -2.506675 -0.158790 13 1 0 3.654748 -1.229922 1.088492 14 1 0 -0.065379 -2.550065 -1.581308 15 16 0 -2.042554 0.001206 0.751842 16 8 0 -3.159127 -0.001252 -0.102676 17 8 0 -1.753104 -0.002568 2.126146 18 1 0 -0.856561 -1.041676 -2.160724 19 1 0 -0.855697 1.044249 -2.160503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468910 1.473168 0.000000 4 C 2.875033 2.527119 1.488230 0.000000 5 C 2.438222 2.832969 2.527120 1.473168 0.000000 6 C 1.458309 2.438225 2.875036 2.468911 1.346696 7 H 4.044319 2.702334 2.137435 3.487334 4.664361 8 H 1.089220 2.134072 3.470646 3.962772 3.393805 9 H 2.129666 1.090251 2.187605 3.499500 3.923145 10 C 3.674708 2.441587 1.343718 2.486696 3.780924 11 C 4.218235 3.780922 2.486697 1.343717 2.441583 12 H 3.441857 3.923148 3.499503 2.187606 1.090254 13 H 2.184273 3.393809 3.962775 3.470646 2.134071 14 H 4.878188 4.664363 3.487340 2.137439 2.702329 15 S 4.970672 4.310184 3.432230 3.432363 4.310532 16 O 6.104787 5.280884 4.171540 4.170575 5.279550 17 O 4.946427 4.554036 4.081509 4.080405 4.552334 18 H 4.922039 4.223794 2.775110 2.144027 3.454126 19 H 4.602649 3.454118 2.144012 2.775082 4.223768 6 7 8 9 10 6 C 0.000000 7 H 4.878191 0.000000 8 H 2.184270 4.765503 0.000000 9 H 3.441856 2.438103 2.493032 0.000000 10 C 4.218240 1.080136 4.573204 2.637861 0.000000 11 C 3.674705 4.021894 5.305219 4.659007 2.941805 12 H 2.129668 5.614425 4.305604 5.013268 4.659008 13 H 1.089219 5.937258 2.458081 4.305604 5.305223 14 H 4.044316 5.101955 5.937254 5.614427 4.021900 15 S 4.970845 3.982452 5.838249 4.771735 3.393324 16 O 6.104208 4.275849 7.026316 5.660748 3.736850 17 O 4.945643 4.807903 5.642763 4.996810 4.328601 18 H 4.602664 3.725495 6.006013 4.928357 2.702869 19 H 4.922020 1.799154 5.562790 3.719041 1.081222 11 12 13 14 15 11 C 0.000000 12 H 2.637855 0.000000 13 H 4.573200 2.493033 0.000000 14 H 1.080141 2.438092 4.765496 0.000000 15 S 3.393408 4.772302 5.838515 3.982687 0.000000 16 O 3.734559 5.658555 7.025482 4.272479 1.406037 17 O 4.326355 4.994080 5.641629 4.804516 1.404461 18 H 1.081225 3.719038 5.562800 1.799147 3.313189 19 H 2.702844 4.928328 6.005992 3.725475 3.313355 16 17 18 19 16 O 0.000000 17 O 2.635252 0.000000 18 H 3.258812 4.501199 0.000000 19 H 3.260907 4.502947 2.085926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4930689 0.5927811 0.5764268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4020478762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124959289819E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015582 0.000004336 0.000031560 2 6 0.000082972 -0.000006855 -0.000088053 3 6 0.000172785 0.000004851 -0.000220590 4 6 0.000172364 -0.000004436 -0.000219863 5 6 0.000082522 0.000006977 -0.000087615 6 6 -0.000015696 -0.000004288 0.000031707 7 1 0.000022047 -0.000000466 -0.000029193 8 1 -0.000010265 -0.000001010 0.000008977 9 1 0.000007290 -0.000000725 -0.000008303 10 6 0.000260461 -0.000006592 -0.000331489 11 6 0.000258659 0.000006860 -0.000329511 12 1 0.000007227 0.000000734 -0.000008250 13 1 -0.000010270 0.000001007 0.000008987 14 1 0.000021825 0.000000481 -0.000028945 15 16 -0.000459389 0.000011240 0.000787008 16 8 0.000018978 -0.000005302 0.000106898 17 8 -0.000653511 -0.000006846 0.000444191 18 1 0.000028696 0.000000225 -0.000033664 19 1 0.000028888 -0.000000193 -0.000033850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787008 RMS 0.000188049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006558350 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.75042 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869054 0.728655 0.525514 2 6 0 1.930211 1.416431 -0.152078 3 6 0 0.869342 0.744575 -0.922409 4 6 0 0.868883 -0.743629 -0.922773 5 6 0 1.929476 -1.416518 -0.152963 6 6 0 2.868695 -0.729656 0.525034 7 1 0 -0.055619 2.551813 -1.591040 8 1 0 3.652792 1.228152 1.093534 9 1 0 1.918224 2.506582 -0.160312 10 6 0 -0.047306 1.471760 -1.583085 11 6 0 -0.048350 -1.469928 -1.583609 12 1 0 1.916933 -2.506661 -0.161898 13 1 0 3.652209 -1.229917 1.092689 14 1 0 -0.057333 -2.549978 -1.592080 15 16 0 -2.047860 0.001347 0.760944 16 8 0 -3.159041 -0.001384 -0.100593 17 8 0 -1.768369 -0.002739 2.137355 18 1 0 -0.846714 -1.041371 -2.173514 19 1 0 -0.845786 1.043957 -2.173374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468923 1.473174 0.000000 4 C 2.875037 2.527103 1.488204 0.000000 5 C 2.438217 2.832949 2.527104 1.473175 0.000000 6 C 1.458310 2.438221 2.875041 2.468924 1.346696 7 H 4.044430 2.702448 2.137459 3.487295 4.664367 8 H 1.089215 2.134076 3.470657 3.962772 3.393795 9 H 2.129662 1.090248 2.187604 3.499477 3.923123 10 C 3.674718 2.441601 1.343702 2.486637 3.780881 11 C 4.218224 3.780880 2.486638 1.343700 2.441597 12 H 3.441850 3.923126 3.499480 2.187606 1.090252 13 H 2.184267 3.393800 3.962775 3.470658 2.134075 14 H 4.878256 4.664369 3.487301 2.137462 2.702443 15 S 4.975987 4.319852 3.449077 3.449243 4.320275 16 O 6.104335 5.283308 4.178482 4.177449 5.281890 17 O 4.963734 4.575483 4.108303 4.107115 4.573662 18 H 4.921857 4.223542 2.774837 2.143893 3.454069 19 H 4.602548 3.454061 2.143877 2.774807 4.223515 6 7 8 9 10 6 C 0.000000 7 H 4.878259 0.000000 8 H 2.184264 4.765640 0.000000 9 H 3.441850 2.438254 2.493038 0.000000 10 C 4.218229 1.080115 4.573221 2.637887 0.000000 11 C 3.674715 4.021755 5.305203 4.658951 2.941688 12 H 2.129665 5.614407 4.305594 5.013243 4.658952 13 H 1.089214 5.937328 2.458069 4.305594 5.305208 14 H 4.044426 5.101792 5.937323 5.614409 4.021760 15 S 4.976197 4.000716 5.840642 4.780663 3.414498 16 O 6.103720 4.286197 7.024156 5.663222 3.748444 17 O 4.962897 4.833237 5.656292 5.016665 4.356360 18 H 4.602564 3.725062 6.005821 4.928066 2.702496 19 H 4.921836 1.799197 5.562716 3.719065 1.081216 11 12 13 14 15 11 C 0.000000 12 H 2.637881 0.000000 13 H 4.573217 2.493039 0.000000 14 H 1.080121 2.438242 4.765632 0.000000 15 S 3.414618 4.781352 5.840963 4.001022 0.000000 16 O 3.745979 5.660891 7.023271 4.282577 1.406050 17 O 4.353926 5.013744 5.655082 4.829571 1.404507 18 H 1.081219 3.719062 5.562728 1.799190 3.337822 19 H 2.702470 4.928036 6.005799 3.725041 3.337999 16 17 18 19 16 O 0.000000 17 O 2.634840 0.000000 18 H 3.274971 4.528995 0.000000 19 H 3.277242 4.530907 2.085328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4852204 0.5909566 0.5735252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1280295984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125781789470E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013855 0.000004228 0.000027557 2 6 0.000080291 -0.000006678 -0.000085290 3 6 0.000165960 0.000004757 -0.000210894 4 6 0.000165516 -0.000004341 -0.000210122 5 6 0.000079818 0.000006796 -0.000084819 6 6 -0.000013973 -0.000004172 0.000027721 7 1 0.000021112 -0.000000449 -0.000027749 8 1 -0.000009753 -0.000000982 0.000008224 9 1 0.000007043 -0.000000707 -0.000008019 10 6 0.000249695 -0.000006393 -0.000315598 11 6 0.000247794 0.000006637 -0.000313523 12 1 0.000006976 0.000000715 -0.000007961 13 1 -0.000009758 0.000000981 0.000008235 14 1 0.000020877 0.000000461 -0.000027487 15 16 -0.000442492 0.000011954 0.000758993 16 8 0.000025352 -0.000005598 0.000101177 17 8 -0.000635957 -0.000007239 0.000423672 18 1 0.000027576 0.000000178 -0.000031961 19 1 0.000027780 -0.000000147 -0.000032156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758993 RMS 0.000181037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006910439 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.99477 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868810 0.728655 0.526505 2 6 0 1.932749 1.416424 -0.154934 3 6 0 0.874781 0.744567 -0.929255 4 6 0 0.874302 -0.743611 -0.929595 5 6 0 1.931999 -1.416506 -0.155803 6 6 0 2.868446 -0.729656 0.526029 7 1 0 -0.047523 2.551740 -1.601792 8 1 0 3.650317 1.228144 1.097587 9 1 0 1.920966 2.506572 -0.163458 10 6 0 -0.039302 1.471708 -1.593491 11 6 0 -0.040406 -1.469864 -1.593940 12 1 0 1.919649 -2.506646 -0.165019 13 1 0 3.649729 -1.229912 1.096745 14 1 0 -0.049327 -2.549893 -1.602722 15 16 0 -2.053166 0.001503 0.770065 16 8 0 -3.158810 -0.001529 -0.098588 17 8 0 -1.783819 -0.002928 2.148546 18 1 0 -0.836900 -1.041077 -2.186191 19 1 0 -0.835901 1.043676 -2.186139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468935 1.473181 0.000000 4 C 2.875041 2.527086 1.488178 0.000000 5 C 2.438212 2.832930 2.527088 1.473181 0.000000 6 C 1.458311 2.438216 2.875045 2.468937 1.346697 7 H 4.044538 2.702558 2.137481 3.487255 4.664372 8 H 1.089209 2.134080 3.470668 3.962770 3.393785 9 H 2.129659 1.090246 2.187604 3.499452 3.923101 10 C 3.674728 2.441616 1.343686 2.486578 3.780840 11 C 4.218212 3.780838 2.486579 1.343684 2.441612 12 H 3.441844 3.923105 3.499456 2.187606 1.090249 13 H 2.184260 3.393790 3.962774 3.470668 2.134079 14 H 4.878321 4.664374 3.487262 2.137485 2.702553 15 S 4.981357 4.329566 3.465935 3.466137 4.330071 16 O 6.103779 5.285617 4.185275 4.184167 5.284105 17 O 4.981284 4.597114 4.135186 4.133905 4.595163 18 H 4.921683 4.223301 2.774575 2.143766 3.454016 19 H 4.602452 3.454006 2.143748 2.774543 4.223272 6 7 8 9 10 6 C 0.000000 7 H 4.878325 0.000000 8 H 2.184258 4.765771 0.000000 9 H 3.441843 2.438399 2.493045 0.000000 10 C 4.218218 1.080095 4.573239 2.637913 0.000000 11 C 3.674724 4.021618 5.305187 4.658895 2.941572 12 H 2.129662 5.614388 4.305583 5.013219 4.658897 13 H 1.089209 5.937395 2.458056 4.305584 5.305193 14 H 4.044533 5.101633 5.937390 5.614390 4.021624 15 S 4.981607 4.018957 5.843085 4.789631 3.435629 16 O 6.103125 4.296383 7.021905 5.665590 3.759853 17 O 4.980388 4.858609 5.670087 5.036704 4.384146 18 H 4.602468 3.724644 6.005638 4.927788 2.702137 19 H 4.921661 1.799239 5.562647 3.719088 1.081209 11 12 13 14 15 11 C 0.000000 12 H 2.637906 0.000000 13 H 4.573233 2.493046 0.000000 14 H 1.080101 2.438386 4.765762 0.000000 15 S 3.435788 4.790455 5.843468 4.019342 0.000000 16 O 3.757197 5.663107 7.020966 4.292489 1.406065 17 O 4.381506 5.033574 5.668794 4.854637 1.404556 18 H 1.081213 3.719085 5.562659 1.799231 3.362398 19 H 2.702109 4.927755 6.005614 3.724622 3.362588 16 17 18 19 16 O 0.000000 17 O 2.634429 0.000000 18 H 3.290898 4.556792 0.000000 19 H 3.293361 4.558883 2.084753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4775556 0.5891110 0.5706376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564865098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000001 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126571630479E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012144 0.000004121 0.000023698 2 6 0.000077600 -0.000006496 -0.000082508 3 6 0.000159063 0.000004653 -0.000201207 4 6 0.000158598 -0.000004234 -0.000200387 5 6 0.000077099 0.000006611 -0.000082001 6 6 -0.000012267 -0.000004057 0.000023879 7 1 0.000020170 -0.000000433 -0.000026322 8 1 -0.000009240 -0.000000953 0.000007490 9 1 0.000006797 -0.000000689 -0.000007737 10 6 0.000238811 -0.000006187 -0.000299790 11 6 0.000236797 0.000006404 -0.000297607 12 1 0.000006727 0.000000695 -0.000007675 13 1 -0.000009245 0.000000954 0.000007503 14 1 0.000019923 0.000000444 -0.000026047 15 16 -0.000425464 0.000012701 0.000730909 16 8 0.000031804 -0.000005908 0.000095504 17 8 -0.000618096 -0.000007653 0.000403033 18 1 0.000026425 0.000000134 -0.000030266 19 1 0.000026641 -0.000000106 -0.000030469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730909 RMS 0.000174006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007308967 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.23912 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868611 0.728656 0.527404 2 6 0 1.935307 1.416416 -0.157815 3 6 0 0.880214 0.744558 -0.936059 4 6 0 0.879713 -0.743594 -0.936374 5 6 0 1.934538 -1.416494 -0.158665 6 6 0 2.868241 -0.729655 0.526934 7 1 0 -0.039464 2.551668 -1.612420 8 1 0 3.647909 1.228137 1.101494 9 1 0 1.923726 2.506563 -0.166625 10 6 0 -0.031329 1.471657 -1.603793 11 6 0 -0.032500 -1.469801 -1.604160 12 1 0 1.922381 -2.506632 -0.168157 13 1 0 3.647315 -1.229907 1.100656 14 1 0 -0.041368 -2.549809 -1.613230 15 16 0 -2.058469 0.001676 0.779208 16 8 0 -3.158420 -0.001688 -0.096670 17 8 0 -1.799464 -0.003136 2.159720 18 1 0 -0.827132 -1.040794 -2.198739 19 1 0 -0.826054 1.043405 -2.198784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468947 1.473187 0.000000 4 C 2.875044 2.527069 1.488152 0.000000 5 C 2.438206 2.832910 2.527071 1.473187 0.000000 6 C 1.458312 2.438210 2.875049 2.468948 1.346697 7 H 4.044641 2.702664 2.137503 3.487216 4.664375 8 H 1.089204 2.134084 3.470678 3.962769 3.393775 9 H 2.129656 1.090243 2.187603 3.499428 3.923079 10 C 3.674738 2.441631 1.343671 2.486520 3.780799 11 C 4.218201 3.780797 2.486522 1.343670 2.441626 12 H 3.441837 3.923083 3.499431 2.187605 1.090247 13 H 2.184254 3.393781 3.962773 3.470678 2.134082 14 H 4.878383 4.664378 3.487223 2.137507 2.702659 15 S 4.986785 4.339326 3.482797 3.483039 4.339921 16 O 6.103112 5.287799 4.191900 4.190710 5.286184 17 O 4.999090 4.618940 4.162159 4.160777 4.616846 18 H 4.921516 4.223070 2.774324 2.143645 3.453965 19 H 4.602360 3.453955 2.143626 2.774290 4.223039 6 7 8 9 10 6 C 0.000000 7 H 4.878388 0.000000 8 H 2.184251 4.765899 0.000000 9 H 3.441836 2.438540 2.493051 0.000000 10 C 4.218208 1.080076 4.573256 2.637939 0.000000 11 C 3.674735 4.021483 5.305171 4.658840 2.941458 12 H 2.129659 5.614368 4.305573 5.013195 4.658843 13 H 1.089204 5.937460 2.458044 4.305573 5.305178 14 H 4.044636 5.101477 5.937454 5.614370 4.021490 15 S 4.987079 4.037168 5.845582 4.798639 3.456708 16 O 6.102414 4.306392 7.019557 5.667842 3.771056 17 O 4.998128 4.884021 5.684166 5.056937 4.411954 18 H 4.602378 3.724241 6.005462 4.927519 2.701790 19 H 4.921493 1.799279 5.562581 3.719112 1.081204 11 12 13 14 15 11 C 0.000000 12 H 2.637932 0.000000 13 H 4.573250 2.493052 0.000000 14 H 1.080083 2.438526 4.765889 0.000000 15 S 3.456911 4.799612 5.846033 4.037639 0.000000 16 O 3.768190 5.665192 7.018557 4.302196 1.406082 17 O 4.409088 5.053577 5.682780 4.879712 1.404607 18 H 1.081208 3.719108 5.562593 1.799270 3.386902 19 H 2.701760 4.927484 6.005437 3.724217 3.387105 16 17 18 19 16 O 0.000000 17 O 2.634020 0.000000 18 H 3.306560 4.584575 0.000000 19 H 3.309234 4.586865 2.084199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4700760 0.5872445 0.5677647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5874989430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000001 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127328728888E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010425 0.000004009 0.000019963 2 6 0.000074895 -0.000006306 -0.000079702 3 6 0.000152088 0.000004544 -0.000191510 4 6 0.000151599 -0.000004121 -0.000190636 5 6 0.000074363 0.000006418 -0.000079155 6 6 -0.000010553 -0.000003936 0.000020160 7 1 0.000019224 -0.000000418 -0.000024912 8 1 -0.000008722 -0.000000924 0.000006776 9 1 0.000006552 -0.000000669 -0.000007456 10 6 0.000227803 -0.000005973 -0.000284039 11 6 0.000225669 0.000006164 -0.000281742 12 1 0.000006477 0.000000676 -0.000007389 13 1 -0.000008727 0.000000925 0.000006790 14 1 0.000018960 0.000000426 -0.000024620 15 16 -0.000408341 0.000013477 0.000702717 16 8 0.000038338 -0.000006228 0.000089878 17 8 -0.000599914 -0.000008090 0.000382245 18 1 0.000025244 0.000000095 -0.000028578 19 1 0.000025471 -0.000000069 -0.000028790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702717 RMS 0.000166951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007762268 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.48347 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868460 0.728657 0.528208 2 6 0 1.937885 1.416409 -0.160722 3 6 0 0.885639 0.744549 -0.942820 4 6 0 0.885114 -0.743576 -0.943106 5 6 0 1.937097 -1.416481 -0.161552 6 6 0 2.868083 -0.729655 0.527744 7 1 0 -0.031447 2.551598 -1.622922 8 1 0 3.645573 1.228130 1.105248 9 1 0 1.926507 2.506553 -0.169813 10 6 0 -0.023394 1.471607 -1.613985 11 6 0 -0.024639 -1.469738 -1.614261 12 1 0 1.925130 -2.506617 -0.171314 13 1 0 3.644973 -1.229901 1.104414 14 1 0 -0.033461 -2.549727 -1.623598 15 16 0 -2.063769 0.001868 0.788372 16 8 0 -3.157857 -0.001864 -0.094847 17 8 0 -1.815315 -0.003366 2.170874 18 1 0 -0.817419 -1.040520 -2.211147 19 1 0 -0.816255 1.043143 -2.211297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468958 1.473192 0.000000 4 C 2.875047 2.527051 1.488125 0.000000 5 C 2.438201 2.832891 2.527053 1.473193 0.000000 6 C 1.458312 2.438205 2.875052 2.468960 1.346698 7 H 4.044742 2.702767 2.137524 3.487177 4.664378 8 H 1.089199 2.134088 3.470688 3.962766 3.393765 9 H 2.129653 1.090241 2.187602 3.499403 3.923058 10 C 3.674749 2.441645 1.343657 2.486463 3.780759 11 C 4.218190 3.780757 2.486464 1.343656 2.441640 12 H 3.441831 3.923062 3.499407 2.187604 1.090245 13 H 2.184248 3.393771 3.962771 3.470688 2.134086 14 H 4.878443 4.664380 3.487185 2.137529 2.702761 15 S 4.992272 4.349131 3.499658 3.499945 4.349827 16 O 6.102323 5.289842 4.198339 4.197058 5.288114 17 O 5.017166 4.640971 4.189227 4.187732 4.638718 18 H 4.921357 4.222848 2.774082 2.143530 3.453917 19 H 4.602273 3.453907 2.143510 2.774046 4.222814 6 7 8 9 10 6 C 0.000000 7 H 4.878448 0.000000 8 H 2.184244 4.766022 0.000000 9 H 3.441830 2.438676 2.493058 0.000000 10 C 4.218198 1.080058 4.573273 2.637965 0.000000 11 C 3.674745 4.021351 5.305156 4.658786 2.941345 12 H 2.129657 5.614348 4.305563 5.013171 4.658789 13 H 1.089198 5.937522 2.458031 4.305563 5.305163 14 H 4.044736 5.101325 5.937516 5.614350 4.021358 15 S 4.992616 4.055341 5.848138 4.807688 3.477726 16 O 6.101578 4.316204 7.017106 5.669968 3.782030 17 O 5.016133 4.909472 5.698547 5.077375 4.439784 18 H 4.602292 3.723851 6.005293 4.927261 2.701455 19 H 4.921332 1.799317 5.562518 3.719136 1.081200 11 12 13 14 15 11 C 0.000000 12 H 2.637957 0.000000 13 H 4.573267 2.493059 0.000000 14 H 1.080065 2.438660 4.766011 0.000000 15 S 3.477976 4.808826 5.848664 4.055907 0.000000 16 O 3.778932 5.667133 7.016039 4.311674 1.406101 17 O 4.436667 5.073760 5.697059 4.904791 1.404660 18 H 1.081204 3.719131 5.562531 1.799309 3.411315 19 H 2.701422 4.927223 6.005267 3.723825 3.411534 16 17 18 19 16 O 0.000000 17 O 2.633612 0.000000 18 H 3.321924 4.612330 0.000000 19 H 3.324831 4.614838 2.083664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4627834 0.5853575 0.5649072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3211543242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000001 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128052989711E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008680 0.000003895 0.000016339 2 6 0.000072174 -0.000006107 -0.000076860 3 6 0.000145038 0.000004426 -0.000181803 4 6 0.000144523 -0.000003996 -0.000180875 5 6 0.000071610 0.000006217 -0.000076273 6 6 -0.000008816 -0.000003813 0.000016559 7 1 0.000018269 -0.000000402 -0.000023511 8 1 -0.000008195 -0.000000893 0.000006076 9 1 0.000006307 -0.000000649 -0.000007175 10 6 0.000216676 -0.000005746 -0.000268344 11 6 0.000214413 0.000005912 -0.000265923 12 1 0.000006227 0.000000655 -0.000007101 13 1 -0.000008202 0.000000896 0.000006095 14 1 0.000017991 0.000000407 -0.000023206 15 16 -0.000391178 0.000014279 0.000674416 16 8 0.000044944 -0.000006559 0.000084316 17 8 -0.000581410 -0.000008546 0.000361294 18 1 0.000024033 0.000000058 -0.000026899 19 1 0.000024277 -0.000000035 -0.000027125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674416 RMS 0.000159876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008281435 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.72782 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868362 0.728658 0.528910 2 6 0 1.940485 1.416403 -0.163658 3 6 0 0.891051 0.744540 -0.949534 4 6 0 0.890500 -0.743558 -0.949788 5 6 0 1.939675 -1.416469 -0.164464 6 6 0 2.867978 -0.729654 0.528454 7 1 0 -0.023478 2.551529 -1.633292 8 1 0 3.643319 1.228123 1.108841 9 1 0 1.929309 2.506544 -0.173025 10 6 0 -0.015503 1.471557 -1.624060 11 6 0 -0.016829 -1.469676 -1.624236 12 1 0 1.927897 -2.506603 -0.174489 13 1 0 3.642712 -1.229896 1.108012 14 1 0 -0.025613 -2.549647 -1.633819 15 16 0 -2.069063 0.002081 0.797559 16 8 0 -3.157105 -0.002058 -0.093129 17 8 0 -1.831384 -0.003621 2.182008 18 1 0 -0.807776 -1.040255 -2.223397 19 1 0 -0.806516 1.042891 -2.223666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468969 1.473197 0.000000 4 C 2.875049 2.527033 1.488098 0.000000 5 C 2.438195 2.832872 2.527036 1.473198 0.000000 6 C 1.458311 2.438200 2.875054 2.468970 1.346699 7 H 4.044839 2.702867 2.137545 3.487138 4.664379 8 H 1.089194 2.134091 3.470697 3.962763 3.393755 9 H 2.129651 1.090239 2.187601 3.499377 3.923036 10 C 3.674760 2.441660 1.343644 2.486407 3.780719 11 C 4.218180 3.780717 2.486408 1.343642 2.441654 12 H 3.441824 3.923040 3.499382 2.187603 1.090243 13 H 2.184241 3.393762 3.962768 3.470697 2.134090 14 H 4.878501 4.664382 3.487146 2.137550 2.702860 15 S 4.997825 4.358982 3.516512 3.516847 4.359789 16 O 6.101404 5.291732 4.204570 4.203188 5.289878 17 O 5.035531 4.663218 4.216390 4.214772 4.660789 18 H 4.921204 4.222634 2.773849 2.143421 3.453872 19 H 4.602190 3.453861 2.143399 2.773811 4.222598 6 7 8 9 10 6 C 0.000000 7 H 4.878507 0.000000 8 H 2.184237 4.766141 0.000000 9 H 3.441823 2.438807 2.493065 0.000000 10 C 4.218188 1.080040 4.573290 2.637990 0.000000 11 C 3.674755 4.021221 5.305141 4.658733 2.941234 12 H 2.129655 5.614327 4.305553 5.013147 4.658735 13 H 1.089193 5.937581 2.458019 4.305553 5.305149 14 H 4.044833 5.101176 5.937574 5.614330 4.021229 15 S 4.998223 4.073469 5.850760 4.816778 3.498673 16 O 6.100606 4.325798 7.014545 5.671955 3.792750 17 O 5.034418 4.934960 5.713252 5.098031 4.467631 18 H 4.602210 3.723474 6.005131 4.927012 2.701130 19 H 4.921178 1.799355 5.562459 3.719159 1.081196 11 12 13 14 15 11 C 0.000000 12 H 2.637981 0.000000 13 H 4.573283 2.493066 0.000000 14 H 1.080049 2.438790 4.766129 0.000000 15 S 3.498975 4.818098 5.851370 4.074138 0.000000 16 O 3.789395 5.668916 7.013404 4.320900 1.406122 17 O 4.464237 5.094133 5.711650 4.929867 1.404714 18 H 1.081200 3.719154 5.562472 1.799346 3.435621 19 H 2.701095 4.926971 6.005104 3.723447 3.435857 16 17 18 19 16 O 0.000000 17 O 2.633209 0.000000 18 H 3.336950 4.640040 0.000000 19 H 3.340115 4.642790 2.083146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4556805 0.5834502 0.5620661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0575450247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000001 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128744353245E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.56D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006899 0.000003774 0.000012826 2 6 0.000069442 -0.000005896 -0.000073989 3 6 0.000137920 0.000004302 -0.000172091 4 6 0.000137378 -0.000003858 -0.000171097 5 6 0.000068840 0.000006004 -0.000073356 6 6 -0.000007042 -0.000003682 0.000013068 7 1 0.000017312 -0.000000387 -0.000022127 8 1 -0.000007658 -0.000000861 0.000005397 9 1 0.000006061 -0.000000628 -0.000006891 10 6 0.000205452 -0.000005507 -0.000252725 11 6 0.000203050 0.000005645 -0.000250171 12 1 0.000005977 0.000000633 -0.000006812 13 1 -0.000007665 0.000000865 0.000005416 14 1 0.000017016 0.000000388 -0.000021803 15 16 -0.000374034 0.000015115 0.000646021 16 8 0.000051600 -0.000006902 0.000078849 17 8 -0.000562605 -0.000009028 0.000340186 18 1 0.000022797 0.000000026 -0.000025233 19 1 0.000023057 -0.000000002 -0.000025467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646021 RMS 0.000152792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008877530 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.97217 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868326 0.728658 0.529506 2 6 0 1.943110 1.416396 -0.166623 3 6 0 0.896449 0.744532 -0.956195 4 6 0 0.895868 -0.743539 -0.956414 5 6 0 1.942276 -1.416457 -0.167402 6 6 0 2.867934 -0.729653 0.529059 7 1 0 -0.015561 2.551462 -1.643524 8 1 0 3.641157 1.228116 1.112262 9 1 0 1.932135 2.506534 -0.176263 10 6 0 -0.007663 1.471509 -1.634009 11 6 0 -0.009081 -1.469616 -1.634074 12 1 0 1.930684 -2.506588 -0.177685 13 1 0 3.640543 -1.229890 1.111439 14 1 0 -0.017832 -2.549568 -1.643886 15 16 0 -2.074352 0.002317 0.806771 16 8 0 -3.156146 -0.002273 -0.091527 17 8 0 -1.847683 -0.003904 2.193119 18 1 0 -0.798216 -1.039999 -2.235475 19 1 0 -0.796849 1.042647 -2.235873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468979 1.473202 0.000000 4 C 2.875050 2.527015 1.488071 0.000000 5 C 2.438190 2.832853 2.527018 1.473203 0.000000 6 C 1.458311 2.438195 2.875057 2.468981 1.346700 7 H 4.044933 2.702963 2.137565 3.487099 4.664380 8 H 1.089189 2.134095 3.470705 3.962759 3.393745 9 H 2.129649 1.090236 2.187600 3.499352 3.923014 10 C 3.674770 2.441675 1.343632 2.486351 3.780681 11 C 4.218169 3.780678 2.486353 1.343630 2.441668 12 H 3.441818 3.923019 3.499357 2.187602 1.090241 13 H 2.184234 3.393752 3.962765 3.470705 2.134093 14 H 4.878556 4.664383 3.487108 2.137570 2.702956 15 S 5.003450 4.368880 3.533353 3.533741 4.369809 16 O 6.100345 5.293456 4.210569 4.209076 5.291463 17 O 5.054205 4.685695 4.243653 4.241896 4.683071 18 H 4.921057 4.222427 2.773625 2.143317 3.453830 19 H 4.602110 3.453818 2.143293 2.773584 4.222389 6 7 8 9 10 6 C 0.000000 7 H 4.878563 0.000000 8 H 2.184230 4.766256 0.000000 9 H 3.441817 2.438934 2.493071 0.000000 10 C 4.218179 1.080024 4.573307 2.638014 0.000000 11 C 3.674765 4.021094 5.305125 4.658680 2.941125 12 H 2.129653 5.614306 4.305542 5.013122 4.658683 13 H 1.089188 5.937639 2.458007 4.305543 5.305135 14 H 4.044926 5.101031 5.937631 5.614309 4.021102 15 S 5.003907 4.091541 5.853456 4.825909 3.519536 16 O 6.099488 4.335151 7.011869 5.673791 3.803187 17 O 5.053004 4.960483 5.728306 5.118915 4.495489 18 H 4.602132 3.723110 6.004975 4.926771 2.700817 19 H 4.921029 1.799391 5.562401 3.719182 1.081193 11 12 13 14 15 11 C 0.000000 12 H 2.638005 0.000000 13 H 4.573299 2.493073 0.000000 14 H 1.080033 2.438916 4.766243 0.000000 15 S 3.519894 4.827429 5.854159 4.092323 0.000000 16 O 3.799548 5.670526 7.010646 4.329843 1.406144 17 O 4.491789 5.114704 5.726578 4.954933 1.404769 18 H 1.081198 3.719177 5.562416 1.799382 3.459799 19 H 2.700779 4.926728 6.004946 3.723080 3.460056 16 17 18 19 16 O 0.000000 17 O 2.632809 0.000000 18 H 3.351600 4.667688 0.000000 19 H 3.355051 4.670706 2.082647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4487704 0.5815227 0.5592419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7967738632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000001 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129402815513E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.59D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005071 0.000003643 0.000009422 2 6 0.000066702 -0.000005670 -0.000071087 3 6 0.000130756 0.000004168 -0.000162388 4 6 0.000130183 -0.000003713 -0.000161332 5 6 0.000066059 0.000005777 -0.000070405 6 6 -0.000005221 -0.000003540 0.000009687 7 1 0.000016353 -0.000000369 -0.000020757 8 1 -0.000007109 -0.000000826 0.000004736 9 1 0.000005817 -0.000000605 -0.000006606 10 6 0.000194160 -0.000005255 -0.000237205 11 6 0.000191602 0.000005368 -0.000234506 12 1 0.000005726 0.000000609 -0.000006521 13 1 -0.000007117 0.000000832 0.000004756 14 1 0.000016037 0.000000369 -0.000020414 15 16 -0.000356981 0.000015988 0.000617572 16 8 0.000058282 -0.000007259 0.000073523 17 8 -0.000543536 -0.000009539 0.000318934 18 1 0.000021541 -0.000000005 -0.000023581 19 1 0.000021817 0.000000026 -0.000023828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617572 RMS 0.000145715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009566660 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.21651 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868358 0.728659 0.529988 2 6 0 1.945761 1.416390 -0.169618 3 6 0 0.901827 0.744523 -0.962799 4 6 0 0.901213 -0.743521 -0.962978 5 6 0 1.944900 -1.416444 -0.170368 6 6 0 2.867957 -0.729651 0.529550 7 1 0 -0.007706 2.551398 -1.653610 8 1 0 3.639101 1.228109 1.115499 9 1 0 1.934988 2.506525 -0.179527 10 6 0 0.000118 1.471463 -1.643824 11 6 0 -0.001402 -1.469556 -1.643764 12 1 0 1.933493 -2.506573 -0.180902 13 1 0 3.638477 -1.229884 1.114684 14 1 0 -0.010129 -2.549491 -1.653788 15 16 0 -2.079633 0.002581 0.816007 16 8 0 -3.154963 -0.002511 -0.090053 17 8 0 -1.864228 -0.004219 2.204204 18 1 0 -0.788754 -1.039752 -2.247361 19 1 0 -0.787267 1.042412 -2.247905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468989 1.473207 0.000000 4 C 2.875051 2.526997 1.488044 0.000000 5 C 2.438184 2.832834 2.527000 1.473207 0.000000 6 C 1.458310 2.438190 2.875058 2.468990 1.346701 7 H 4.045024 2.703056 2.137584 3.487061 4.664381 8 H 1.089183 2.134099 3.470713 3.962755 3.393735 9 H 2.129647 1.090234 2.187599 3.499326 3.922993 10 C 3.674781 2.441689 1.343621 2.486297 3.780643 11 C 4.218159 3.780639 2.486299 1.343618 2.441682 12 H 3.441811 3.922998 3.499332 2.187601 1.090239 13 H 2.184227 3.393742 3.962761 3.470713 2.134097 14 H 4.878610 4.664384 3.487071 2.137590 2.703048 15 S 5.009152 4.378825 3.550174 3.550619 4.379890 16 O 6.099136 5.294998 4.216313 4.214696 5.292850 17 O 5.073212 4.708415 4.271016 4.269106 4.705574 18 H 4.920915 4.222229 2.773410 2.143217 3.453789 19 H 4.602034 3.453777 2.143192 2.773366 4.222188 6 7 8 9 10 6 C 0.000000 7 H 4.878617 0.000000 8 H 2.184222 4.766368 0.000000 9 H 3.441810 2.439056 2.493078 0.000000 10 C 4.218170 1.080007 4.573323 2.638038 0.000000 11 C 3.674775 4.020971 5.305110 4.658628 2.941019 12 H 2.129652 5.614284 4.305532 5.013098 4.658632 13 H 1.089182 5.937693 2.457994 4.305533 5.305121 14 H 4.045016 5.100890 5.937685 5.614288 4.020980 15 S 5.009677 4.109544 5.856239 4.835080 3.540303 16 O 6.098213 4.344236 7.009072 5.675462 3.813311 17 O 5.071911 4.986039 5.743739 5.140043 4.523355 18 H 4.602057 3.722758 6.004825 4.926539 2.700514 19 H 4.920886 1.799427 5.562347 3.719205 1.081190 11 12 13 14 15 11 C 0.000000 12 H 2.638027 0.000000 13 H 4.573314 2.493080 0.000000 14 H 1.080017 2.439037 4.766354 0.000000 15 S 3.540721 4.836823 5.857044 4.110451 0.000000 16 O 3.809356 5.671945 7.007758 4.338474 1.406167 17 O 4.519313 5.135483 5.741870 4.979979 1.404826 18 H 1.081196 3.719199 5.562362 1.799417 3.483828 19 H 2.700473 4.926493 6.004794 3.722726 3.484109 16 17 18 19 16 O 0.000000 17 O 2.632416 0.000000 18 H 3.365828 4.695253 0.000000 19 H 3.369596 4.698569 2.082165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4420572 0.5795750 0.5564355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5389546451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000001 -0.000475 Rot= 1.000000 0.000001 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130028455148E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.61D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003191 0.000003502 0.000006133 2 6 0.000063965 -0.000005429 -0.000068163 3 6 0.000123568 0.000004024 -0.000152724 4 6 0.000122963 -0.000003553 -0.000151595 5 6 0.000063277 0.000005535 -0.000067430 6 6 -0.000003351 -0.000003386 0.000006424 7 1 0.000015393 -0.000000352 -0.000019403 8 1 -0.000006548 -0.000000789 0.000004095 9 1 0.000005572 -0.000000580 -0.000006319 10 6 0.000182832 -0.000004990 -0.000221822 11 6 0.000180108 0.000005078 -0.000218967 12 1 0.000005475 0.000000584 -0.000006228 13 1 -0.000006557 0.000000796 0.000004119 14 1 0.000015056 0.000000350 -0.000019040 15 16 -0.000340097 0.000016897 0.000589125 16 8 0.000064959 -0.000007630 0.000068393 17 8 -0.000524251 -0.000010077 0.000297557 18 1 0.000020267 -0.000000032 -0.000021947 19 1 0.000020561 0.000000051 -0.000022208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589125 RMS 0.000138665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010367435 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.46086 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868467 0.728660 0.530347 2 6 0 1.948441 1.416383 -0.172646 3 6 0 0.907181 0.744515 -0.969340 4 6 0 0.906530 -0.743502 -0.969475 5 6 0 1.947550 -1.416431 -0.173361 6 6 0 2.868056 -0.729649 0.529920 7 1 0 0.000080 2.551335 -1.663541 8 1 0 3.637163 1.228103 1.118539 9 1 0 1.937869 2.506516 -0.182819 10 6 0 0.007830 1.471418 -1.653493 11 6 0 0.006196 -1.469498 -1.653294 12 1 0 1.936324 -2.506558 -0.184140 13 1 0 3.636530 -1.229878 1.117733 14 1 0 -0.002513 -2.549417 -1.663511 15 16 0 -2.084906 0.002876 0.825268 16 8 0 -3.153536 -0.002775 -0.088718 17 8 0 -1.881034 -0.004571 2.215260 18 1 0 -0.779407 -1.039513 -2.259036 19 1 0 -0.777786 1.042186 -2.259741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468998 1.473211 0.000000 4 C 2.875052 2.526978 1.488017 0.000000 5 C 2.438178 2.832815 2.526982 1.473212 0.000000 6 C 1.458309 2.438185 2.875060 2.469000 1.346702 7 H 4.045112 2.703145 2.137603 3.487023 4.664380 8 H 1.089178 2.134102 3.470720 3.962750 3.393724 9 H 2.129646 1.090231 2.187597 3.499300 3.922971 10 C 3.674791 2.441702 1.343610 2.486245 3.780605 11 C 4.218149 3.780602 2.486246 1.343607 2.441694 12 H 3.441804 3.922977 3.499306 2.187600 1.090237 13 H 2.184220 3.393733 3.962757 3.470720 2.134100 14 H 4.878661 4.664384 3.487034 2.137610 2.703137 15 S 5.014942 4.388819 3.566964 3.567474 4.390034 16 O 6.097767 5.296342 4.221773 4.220017 5.294022 17 O 5.092575 4.731394 4.298482 4.296401 4.728310 18 H 4.920780 4.222038 2.773202 2.143122 3.453751 19 H 4.601961 3.453738 2.143095 2.773155 4.221994 6 7 8 9 10 6 C 0.000000 7 H 4.878669 0.000000 8 H 2.184214 4.766475 0.000000 9 H 3.441803 2.439174 2.493086 0.000000 10 C 4.218161 1.079992 4.573339 2.638060 0.000000 11 C 3.674785 4.020851 5.305095 4.658578 2.940916 12 H 2.129651 5.614263 4.305522 5.013074 4.658581 13 H 1.089177 5.937746 2.457981 4.305523 5.305107 14 H 4.045104 5.100753 5.937736 5.614267 4.020861 15 S 5.015541 4.127467 5.859119 4.844293 3.560958 16 O 6.096772 4.353027 7.006150 5.676954 3.823088 17 O 5.091165 5.011621 5.759582 5.161430 4.551220 18 H 4.601986 3.722419 6.004680 4.926315 2.700222 19 H 4.920749 1.799462 5.562294 3.719227 1.081188 11 12 13 14 15 11 C 0.000000 12 H 2.638049 0.000000 13 H 4.573329 2.493088 0.000000 14 H 1.080002 2.439153 4.766460 0.000000 15 S 3.561441 4.846283 5.860038 4.128509 0.000000 16 O 3.818780 5.673157 7.004735 4.346758 1.406191 17 O 4.546796 5.156479 5.757556 5.004992 1.404883 18 H 1.081194 3.719221 5.562311 1.799451 3.507683 19 H 2.700178 4.926265 6.004647 3.722385 3.507993 16 17 18 19 16 O 0.000000 17 O 2.632030 0.000000 18 H 3.379586 4.722712 0.000000 19 H 3.383708 4.726361 2.081699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4355458 0.5776073 0.5536477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2842152281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000001 -0.000472 Rot= 1.000000 0.000001 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130621449703E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.64D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001256 0.000003350 0.000002966 2 6 0.000061236 -0.000005170 -0.000065231 3 6 0.000116384 0.000003870 -0.000143118 4 6 0.000115750 -0.000003381 -0.000141912 5 6 0.000060499 0.000005277 -0.000064445 6 6 -0.000001430 -0.000003219 0.000003287 7 1 0.000014438 -0.000000334 -0.000018071 8 1 -0.000005975 -0.000000749 0.000003478 9 1 0.000005330 -0.000000553 -0.000006033 10 6 0.000171508 -0.000004711 -0.000206618 11 6 0.000168598 0.000004776 -0.000203594 12 1 0.000005225 0.000000557 -0.000005934 13 1 -0.000005985 0.000000758 0.000003506 14 1 0.000014080 0.000000329 -0.000017686 15 16 -0.000323474 0.000017843 0.000560757 16 8 0.000071601 -0.000008013 0.000063517 17 8 -0.000504799 -0.000010645 0.000276081 18 1 0.000018978 -0.000000055 -0.000020336 19 1 0.000019293 0.000000071 -0.000020614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560757 RMS 0.000131667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011303723 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.70521 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868664 0.728661 0.530575 2 6 0 1.951155 1.416378 -0.175708 3 6 0 0.912507 0.744507 -0.975810 4 6 0 0.911814 -0.743483 -0.975895 5 6 0 1.950228 -1.416418 -0.176384 6 6 0 2.868241 -0.729647 0.530161 7 1 0 0.007788 2.551275 -1.673305 8 1 0 3.635362 1.228097 1.121366 9 1 0 1.940781 2.506507 -0.186141 10 6 0 0.015463 1.471375 -1.663004 11 6 0 0.013700 -1.469441 -1.662648 12 1 0 1.939180 -2.506542 -0.187401 13 1 0 3.634717 -1.229872 1.120570 14 1 0 0.005002 -2.549344 -1.673043 15 16 0 -2.090171 0.003206 0.834554 16 8 0 -3.151845 -0.003069 -0.087537 17 8 0 -1.898118 -0.004965 2.226282 18 1 0 -0.770193 -1.039282 -2.270476 19 1 0 -0.768422 1.041968 -2.271363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469008 1.473215 0.000000 4 C 2.875052 2.526960 1.487990 0.000000 5 C 2.438172 2.832796 2.526964 1.473216 0.000000 6 C 1.458308 2.438180 2.875061 2.469009 1.346703 7 H 4.045197 2.703232 2.137622 3.486986 4.664380 8 H 1.089172 2.134105 3.470727 3.962745 3.393714 9 H 2.129644 1.090229 2.187595 3.499274 3.922949 10 C 3.674802 2.441716 1.343600 2.486193 3.780569 11 C 4.218139 3.780565 2.486195 1.343597 2.441707 12 H 3.441798 3.922956 3.499281 2.187598 1.090236 13 H 2.184212 3.393723 3.962753 3.470727 2.134103 14 H 4.878710 4.664383 3.486998 2.137629 2.703223 15 S 5.020830 4.398863 3.583716 3.584296 4.400245 16 O 6.096230 5.297471 4.226920 4.225010 5.294960 17 O 5.112322 4.754647 4.326050 4.323778 4.751291 18 H 4.920650 4.221854 2.773003 2.143032 3.453715 19 H 4.601892 3.453700 2.143003 2.772952 4.221807 6 7 8 9 10 6 C 0.000000 7 H 4.878720 0.000000 8 H 2.184206 4.766579 0.000000 9 H 3.441797 2.439287 2.493093 0.000000 10 C 4.218153 1.079977 4.573354 2.638081 0.000000 11 C 3.674794 4.020735 5.305080 4.658528 2.940817 12 H 2.129650 5.614241 4.305512 5.013050 4.658532 13 H 1.089171 5.937796 2.457969 4.305513 5.305094 14 H 4.045188 5.100620 5.937785 5.614246 4.020746 15 S 5.021512 4.145292 5.862111 4.853546 3.581482 16 O 6.095154 4.361492 7.003099 5.678251 3.832482 17 O 5.110789 5.037223 5.775871 5.183090 4.579074 18 H 4.601918 3.722093 6.004541 4.926100 2.699941 19 H 4.920617 1.799495 5.562244 3.719248 1.081187 11 12 13 14 15 11 C 0.000000 12 H 2.638069 0.000000 13 H 4.573343 2.493095 0.000000 14 H 1.079988 2.439264 4.766562 0.000000 15 S 3.582036 4.855811 5.863158 4.146481 0.000000 16 O 3.827780 5.674142 7.001571 4.354656 1.406216 17 O 4.574223 5.177703 5.773669 5.029956 1.404940 18 H 1.081194 3.719242 5.562262 1.799484 3.531336 19 H 2.699893 4.926046 6.004506 3.722055 3.531681 16 17 18 19 16 O 0.000000 17 O 2.631652 0.000000 18 H 3.392819 4.750037 0.000000 19 H 3.397337 4.754060 2.081251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4292423 0.5756193 0.5508794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0326982285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000374 0.000001 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131182089382E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.07D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.68D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000727 0.000003176 -0.000000069 2 6 0.000058529 -0.000004891 -0.000062299 3 6 0.000109245 0.000003703 -0.000133610 4 6 0.000108571 -0.000003189 -0.000132315 5 6 0.000057736 0.000004998 -0.000061450 6 6 0.000000545 -0.000003030 0.000000280 7 1 0.000013486 -0.000000315 -0.000016757 8 1 -0.000005391 -0.000000705 0.000002887 9 1 0.000005089 -0.000000527 -0.000005746 10 6 0.000160227 -0.000004416 -0.000191639 11 6 0.000157121 0.000004454 -0.000188432 12 1 0.000004978 0.000000530 -0.000005641 13 1 -0.000005401 0.000000716 0.000002916 14 1 0.000013103 0.000000307 -0.000016349 15 16 -0.000307195 0.000018836 0.000532551 16 8 0.000078177 -0.000008413 0.000058964 17 8 -0.000485247 -0.000011251 0.000254520 18 1 0.000017681 -0.000000071 -0.000018760 19 1 0.000018018 0.000000087 -0.000019051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532551 RMS 0.000124748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012404866 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.94956 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868962 0.728663 0.530661 2 6 0 1.953904 1.416372 -0.178805 3 6 0 0.917799 0.744499 -0.982203 4 6 0 0.917058 -0.743463 -0.982231 5 6 0 1.952938 -1.416405 -0.179437 6 6 0 2.868526 -0.729644 0.530262 7 1 0 0.015407 2.551218 -1.682888 8 1 0 3.633716 1.228091 1.123961 9 1 0 1.943729 2.506499 -0.189494 10 6 0 0.023007 1.471335 -1.672341 11 6 0 0.021098 -1.469386 -1.671809 12 1 0 1.942064 -2.506527 -0.190684 13 1 0 3.633058 -1.229865 1.123179 14 1 0 0.012404 -2.549274 -1.682364 15 16 0 -2.095426 0.003575 0.843864 16 8 0 -3.149865 -0.003397 -0.086524 17 8 0 -1.915497 -0.005408 2.237263 18 1 0 -0.761135 -1.039060 -2.281655 19 1 0 -0.759193 1.041759 -2.282746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.469017 1.473219 0.000000 4 C 2.875052 2.526941 1.487963 0.000000 5 C 2.438166 2.832777 2.526945 1.473220 0.000000 6 C 1.458307 2.438174 2.875062 2.469018 1.346705 7 H 4.045279 2.703315 2.137640 3.486950 4.664379 8 H 1.089166 2.134108 3.470733 3.962739 3.393703 9 H 2.129643 1.090227 2.187593 3.499248 3.922928 10 C 3.674811 2.441728 1.343590 2.486143 3.780534 11 C 4.218130 3.780529 2.486145 1.343587 2.441718 12 H 3.441791 3.922935 3.499256 2.187596 1.090234 13 H 2.184204 3.393713 3.962748 3.470733 2.134105 14 H 4.878757 4.664383 3.486963 2.137648 2.703305 15 S 5.026828 4.408960 3.600419 3.601076 4.410526 16 O 6.094515 5.298370 4.231724 4.229640 5.295643 17 O 5.132485 4.778191 4.353722 4.351234 4.774531 18 H 4.920525 4.221678 2.772811 2.142945 3.453680 19 H 4.601825 3.453665 2.142914 2.772756 4.221627 6 7 8 9 10 6 C 0.000000 7 H 4.878768 0.000000 8 H 2.184198 4.766679 0.000000 9 H 3.441790 2.439396 2.493100 0.000000 10 C 4.218145 1.079962 4.573368 2.638101 0.000000 11 C 3.674803 4.020623 5.305066 4.658479 2.940721 12 H 2.129649 5.614220 4.305502 5.013026 4.658484 13 H 1.089165 5.937844 2.457956 4.305503 5.305080 14 H 4.045269 5.100493 5.937832 5.614225 4.020635 15 S 5.027601 4.163001 5.865233 4.862842 3.601856 16 O 6.093348 4.369598 6.999915 5.679338 3.841454 17 O 5.130813 5.062837 5.792644 5.205041 4.606905 18 H 4.601853 3.721779 6.004408 4.925893 2.699671 19 H 4.920490 1.799528 5.562196 3.719268 1.081187 11 12 13 14 15 11 C 0.000000 12 H 2.638087 0.000000 13 H 4.573355 2.493102 0.000000 14 H 1.079975 2.439370 4.766660 0.000000 15 S 3.602486 4.865411 5.866423 4.164351 0.000000 16 O 3.836309 5.674879 6.998261 4.362126 1.406241 17 O 4.601574 5.199163 5.790245 5.054853 1.404997 18 H 1.081194 3.719262 5.562215 1.799516 3.554756 19 H 2.699620 4.925834 6.004370 3.721738 3.555142 16 17 18 19 16 O 0.000000 17 O 2.631284 0.000000 18 H 3.405470 4.777197 0.000000 19 H 3.410433 4.781640 2.080820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4231536 0.5736110 0.5481316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7845674539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000373 0.000001 -0.000463 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131710783853E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.10D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.71D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002748 0.000003006 -0.000002967 2 6 0.000055877 -0.000004592 -0.000059373 3 6 0.000102156 0.000003523 -0.000124230 4 6 0.000101439 -0.000002979 -0.000122844 5 6 0.000055023 0.000004701 -0.000058456 6 6 0.000002554 -0.000002844 -0.000002584 7 1 0.000012550 -0.000000295 -0.000015476 8 1 -0.000004794 -0.000000660 0.000002322 9 1 0.000004853 -0.000000495 -0.000005460 10 6 0.000149043 -0.000004118 -0.000176938 11 6 0.000145720 0.000004131 -0.000173531 12 1 0.000004733 0.000000497 -0.000005346 13 1 -0.000004807 0.000000673 0.000002354 14 1 0.000012140 0.000000284 -0.000015041 15 16 -0.000291347 0.000019881 0.000504551 16 8 0.000084641 -0.000008832 0.000054800 17 8 -0.000465651 -0.000011896 0.000232949 18 1 0.000016381 -0.000000089 -0.000017210 19 1 0.000016741 0.000000104 -0.000017519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504551 RMS 0.000117934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013696777 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.19390 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869373 0.728664 0.530594 2 6 0 1.956695 1.416367 -0.181939 3 6 0 0.923052 0.744492 -0.988508 4 6 0 0.922257 -0.743443 -0.988471 5 6 0 1.955683 -1.416391 -0.182520 6 6 0 2.868922 -0.729641 0.530212 7 1 0 0.022926 2.551164 -1.692277 8 1 0 3.632246 1.228085 1.126306 9 1 0 1.946717 2.506491 -0.192880 10 6 0 0.030448 1.471297 -1.681489 11 6 0 0.028374 -1.469332 -1.680757 12 1 0 1.944978 -2.506510 -0.193989 13 1 0 3.631573 -1.229857 1.125539 14 1 0 0.019675 -2.549206 -1.691456 15 16 0 -2.100671 0.003991 0.853196 16 8 0 -3.147576 -0.003763 -0.085694 17 8 0 -1.933192 -0.005907 2.248197 18 1 0 -0.752256 -1.038846 -2.292543 19 1 0 -0.750120 1.041559 -2.293866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469025 1.473223 0.000000 4 C 2.875051 2.526923 1.487936 0.000000 5 C 2.438159 2.832759 2.526927 1.473224 0.000000 6 C 1.458305 2.438169 2.875063 2.469027 1.346706 7 H 4.045358 2.703395 2.137658 3.486915 4.664377 8 H 1.089160 2.134111 3.470739 3.962733 3.393692 9 H 2.129642 1.090224 2.187591 3.499222 3.922906 10 C 3.674821 2.441740 1.343581 2.486095 3.780500 11 C 4.218120 3.780495 2.486097 1.343578 2.441729 12 H 3.441784 3.922914 3.499230 2.187594 1.090232 13 H 2.184196 3.393703 3.962743 3.470739 2.134108 14 H 4.878803 4.664382 3.486929 2.137667 2.703384 15 S 5.032948 4.419110 3.617059 3.617802 4.420883 16 O 6.092614 5.299020 4.236151 4.233872 5.296050 17 O 5.153095 4.802046 4.381493 4.378763 4.798041 18 H 4.920406 4.221509 2.772627 2.142863 3.453647 19 H 4.601761 3.453630 2.142828 2.772568 4.221454 6 7 8 9 10 6 C 0.000000 7 H 4.878815 0.000000 8 H 2.184189 4.766775 0.000000 9 H 3.441783 2.439500 2.493107 0.000000 10 C 4.218137 1.079947 4.573381 2.638119 0.000000 11 C 3.674812 4.020517 5.305051 4.658432 2.940630 12 H 2.129649 5.614199 4.305491 5.013002 4.658437 13 H 1.089159 5.937890 2.457943 4.305492 5.305067 14 H 4.045347 5.100371 5.937877 5.614204 4.020530 15 S 5.033824 4.180573 5.868504 4.872179 3.622056 16 O 6.091345 4.377310 6.996598 5.680201 3.849961 17 O 5.151267 5.088452 5.809946 5.227302 4.634700 18 H 4.601792 3.721478 6.004279 4.925693 2.699413 19 H 4.920369 1.799561 5.562149 3.719288 1.081188 11 12 13 14 15 11 C 0.000000 12 H 2.638104 0.000000 13 H 4.573367 2.493110 0.000000 14 H 1.079962 2.439472 4.766754 0.000000 15 S 3.622766 4.875089 5.869853 4.182097 0.000000 16 O 3.844317 5.675348 6.994802 4.369122 1.406266 17 O 4.628826 5.220871 5.807324 5.079658 1.405053 18 H 1.081196 3.719280 5.562169 1.799548 3.577905 19 H 2.699357 4.925630 6.004239 3.721434 3.578342 16 17 18 19 16 O 0.000000 17 O 2.630928 0.000000 18 H 3.417475 4.804153 0.000000 19 H 3.422939 4.809072 2.080406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4172881 0.5715822 0.5454054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400059273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000372 0.000001 -0.000459 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132208065725E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.13D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.75D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004816 0.000002818 -0.000005720 2 6 0.000053268 -0.000004272 -0.000056468 3 6 0.000095175 0.000003327 -0.000115016 4 6 0.000094411 -0.000002753 -0.000113519 5 6 0.000052345 0.000004384 -0.000055482 6 6 0.000004607 -0.000002638 -0.000005300 7 1 0.000011625 -0.000000274 -0.000014223 8 1 -0.000004190 -0.000000610 0.000001788 9 1 0.000004623 -0.000000462 -0.000005178 10 6 0.000137991 -0.000003803 -0.000162556 11 6 0.000134434 0.000003792 -0.000158934 12 1 0.000004493 0.000000464 -0.000005055 13 1 -0.000004203 0.000000626 0.000001823 14 1 0.000011186 0.000000260 -0.000013759 15 16 -0.000276022 0.000020984 0.000476862 16 8 0.000090971 -0.000009271 0.000051095 17 8 -0.000446080 -0.000012587 0.000211376 18 1 0.000015081 -0.000000099 -0.000015703 19 1 0.000015468 0.000000114 -0.000016031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476862 RMS 0.000111254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015221391 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.43824 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869914 0.728666 0.530360 2 6 0 1.959532 1.416363 -0.185113 3 6 0 0.928259 0.744486 -0.994715 4 6 0 0.927402 -0.743423 -0.994605 5 6 0 1.958468 -1.416377 -0.185634 6 6 0 2.869445 -0.729637 0.529999 7 1 0 0.030331 2.551113 -1.701453 8 1 0 3.630978 1.228080 1.128378 9 1 0 1.949749 2.506483 -0.196300 10 6 0 0.037772 1.471262 -1.690428 11 6 0 0.035509 -1.469280 -1.689468 12 1 0 1.947926 -2.506494 -0.197316 13 1 0 3.630286 -1.229849 1.127629 14 1 0 0.026798 -2.549140 -1.700293 15 16 0 -2.105906 0.004460 0.862547 16 8 0 -3.144952 -0.004174 -0.085063 17 8 0 -1.951221 -0.006471 2.259072 18 1 0 -0.743583 -1.038639 -2.303107 19 1 0 -0.741226 1.041367 -2.304693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469034 1.473227 0.000000 4 C 2.875051 2.526904 1.487909 0.000000 5 C 2.438153 2.832740 2.526909 1.473227 0.000000 6 C 1.458303 2.438164 2.875064 2.469036 1.346707 7 H 4.045434 2.703473 2.137676 3.486881 4.664376 8 H 1.089154 2.134113 3.470745 3.962726 3.393680 9 H 2.129641 1.090222 2.187588 3.499196 3.922884 10 C 3.674830 2.441751 1.343572 2.486049 3.780467 11 C 4.218111 3.780461 2.486051 1.343569 2.441739 12 H 3.441778 3.922892 3.499205 2.187592 1.090231 13 H 2.184188 3.393693 3.962738 3.470744 2.134110 14 H 4.878846 4.664381 3.486897 2.137686 2.703461 15 S 5.039207 4.429316 3.633624 3.634460 4.431320 16 O 6.090518 5.299404 4.240166 4.237667 5.296161 17 O 5.174187 4.826228 4.409362 4.406357 4.821835 18 H 4.920292 4.221347 2.772451 2.142784 3.453616 19 H 4.601700 3.453598 2.142747 2.772386 4.221287 6 7 8 9 10 6 C 0.000000 7 H 4.878860 0.000000 8 H 2.184181 4.766867 0.000000 9 H 3.441776 2.439599 2.493114 0.000000 10 C 4.218130 1.079933 4.573393 2.638135 0.000000 11 C 3.674820 4.020415 5.305036 4.658386 2.940543 12 H 2.129648 5.614178 4.305481 5.012977 4.658391 13 H 1.089152 5.937934 2.457930 4.305482 5.305054 14 H 4.045422 5.100255 5.937919 5.614184 4.020429 15 S 5.040199 4.197981 5.871946 4.881559 3.642052 16 O 6.089135 4.384590 6.993147 5.680823 3.857958 17 O 5.172183 5.114054 5.827823 5.249891 4.662439 18 H 4.601733 3.721190 6.004156 4.925502 2.699166 19 H 4.920252 1.799592 5.562104 3.719306 1.081189 11 12 13 14 15 11 C 0.000000 12 H 2.638118 0.000000 13 H 4.573378 2.493117 0.000000 14 H 1.079949 2.439569 4.766844 0.000000 15 S 3.642850 4.884849 5.873473 4.199696 0.000000 16 O 3.851751 5.675527 6.991191 4.375593 1.406291 17 O 4.655951 5.242834 5.824949 5.104342 1.405109 18 H 1.081198 3.719298 5.562126 1.799579 3.600742 19 H 2.699105 4.925433 6.004113 3.721142 3.601240 16 17 18 19 16 O 0.000000 17 O 2.630584 0.000000 18 H 3.428762 4.830863 0.000000 19 H 3.434794 4.836321 2.080008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4116557 0.5695326 0.5427020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2992249282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000370 0.000001 -0.000453 Rot= 1.000000 0.000002 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132674591646E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.78D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.71D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006923 0.000002609 -0.000008314 2 6 0.000050724 -0.000003926 -0.000053608 3 6 0.000088327 0.000003108 -0.000105988 4 6 0.000087521 -0.000002513 -0.000104385 5 6 0.000049721 0.000004045 -0.000052542 6 6 0.000006694 -0.000002408 -0.000007858 7 1 0.000010720 -0.000000249 -0.000013004 8 1 -0.000003579 -0.000000558 0.000001285 9 1 0.000004399 -0.000000425 -0.000004898 10 6 0.000127121 -0.000003475 -0.000148545 11 6 0.000123298 0.000003446 -0.000144680 12 1 0.000004258 0.000000431 -0.000004766 13 1 -0.000003592 0.000000576 0.000001326 14 1 0.000010247 0.000000239 -0.000012510 15 16 -0.000261308 0.000022155 0.000449569 16 8 0.000097134 -0.000009736 0.000047912 17 8 -0.000426596 -0.000013327 0.000189833 18 1 0.000013788 -0.000000109 -0.000014237 19 1 0.000014199 0.000000115 -0.000014590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449569 RMS 0.000104740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017025553 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.68259 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870602 0.728669 0.529946 2 6 0 1.962421 1.416359 -0.188327 3 6 0 0.933414 0.744481 -1.000812 4 6 0 0.932486 -0.743402 -1.000618 5 6 0 1.961297 -1.416361 -0.188780 6 6 0 2.870112 -0.729632 0.529609 7 1 0 0.037607 2.551066 -1.710397 8 1 0 3.629938 1.228075 1.130151 9 1 0 1.952832 2.506476 -0.199758 10 6 0 0.044964 1.471230 -1.699136 11 6 0 0.042484 -1.469230 -1.697916 12 1 0 1.950912 -2.506476 -0.200665 13 1 0 3.629225 -1.229841 1.129424 14 1 0 0.033750 -2.549076 -1.708849 15 16 0 -2.111130 0.004991 0.871913 16 8 0 -3.141967 -0.004638 -0.084648 17 8 0 -1.969605 -0.007111 2.269878 18 1 0 -0.735147 -1.038441 -2.313307 19 1 0 -0.732538 1.041184 -2.315193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.469042 1.473230 0.000000 4 C 2.875050 2.526885 1.487883 0.000000 5 C 2.438146 2.832721 2.526891 1.473231 0.000000 6 C 1.458301 2.438158 2.875065 2.469044 1.346708 7 H 4.045508 2.703547 2.137693 3.486848 4.664374 8 H 1.089148 2.134115 3.470750 3.962719 3.393668 9 H 2.129641 1.090219 2.187585 3.499170 3.922862 10 C 3.674839 2.441761 1.343564 2.486005 3.780436 11 C 4.218102 3.780429 2.486006 1.343561 2.441748 12 H 3.441771 3.922871 3.499179 2.187589 1.090229 13 H 2.184180 3.393682 3.962732 3.470750 2.134112 14 H 4.878888 4.664379 3.486865 2.137704 2.703533 15 S 5.045623 4.439581 3.650095 3.651035 4.441843 16 O 6.088223 5.299505 4.243733 4.240983 5.295953 17 O 5.195800 4.850759 4.437322 4.434005 4.845924 18 H 4.920183 4.221191 2.772282 2.142709 3.453586 19 H 4.601642 3.453566 2.142668 2.772212 4.221127 6 7 8 9 10 6 C 0.000000 7 H 4.878903 0.000000 8 H 2.184171 4.766955 0.000000 9 H 3.441769 2.439694 2.493120 0.000000 10 C 4.218123 1.079919 4.573404 2.638149 0.000000 11 C 3.674827 4.020319 5.305020 4.658342 2.940462 12 H 2.129648 5.614157 4.305470 5.012953 4.658347 13 H 1.089146 5.937976 2.457916 4.305471 5.305041 14 H 4.045494 5.100144 5.937959 5.614164 4.020334 15 S 5.046743 4.215197 5.875583 4.890981 3.661815 16 O 6.086709 4.391397 6.989564 5.681190 3.865396 17 O 5.193596 5.139626 5.846327 5.272830 4.690101 18 H 4.601677 3.720915 6.004037 4.925318 2.698931 19 H 4.920140 1.799623 5.562061 3.719322 1.081191 11 12 13 14 15 11 C 0.000000 12 H 2.638131 0.000000 13 H 4.573387 2.493124 0.000000 14 H 1.079937 2.439660 4.766929 0.000000 15 S 3.662704 4.894698 5.877312 4.217120 0.000000 16 O 3.858548 5.675392 6.987427 4.381481 1.406316 17 O 4.682914 5.265060 5.843166 5.128868 1.405163 18 H 1.081201 3.719314 5.562084 1.799609 3.623217 19 H 2.698865 4.925244 6.003992 3.720863 3.623790 16 17 18 19 16 O 0.000000 17 O 2.630253 0.000000 18 H 3.439252 4.857274 0.000000 19 H 3.445929 4.863346 2.079628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4062681 0.5674620 0.5400229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0624668048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000001 -0.000447 Rot= 1.000000 0.000002 0.000041 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133111139947E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.18D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.82D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009051 0.000002391 -0.000010753 2 6 0.000048257 -0.000003565 -0.000050800 3 6 0.000081643 0.000002898 -0.000097184 4 6 0.000080772 -0.000002233 -0.000095454 5 6 0.000047179 0.000003684 -0.000049645 6 6 0.000008812 -0.000002171 -0.000010248 7 1 0.000009834 -0.000000233 -0.000011823 8 1 -0.000002960 -0.000000502 0.000000819 9 1 0.000004184 -0.000000392 -0.000004626 10 6 0.000116473 -0.000003145 -0.000134953 11 6 0.000112377 0.000003082 -0.000130818 12 1 0.000004031 0.000000389 -0.000004482 13 1 -0.000002979 0.000000522 0.000000860 14 1 0.000009327 0.000000207 -0.000011291 15 16 -0.000247291 0.000023405 0.000422748 16 8 0.000103101 -0.000010227 0.000045324 17 8 -0.000407259 -0.000014131 0.000168346 18 1 0.000012500 -0.000000103 -0.000012825 19 1 0.000012950 0.000000122 -0.000013195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422748 RMS 0.000098420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019169259 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.92693 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871458 0.728672 0.529335 2 6 0 1.965369 1.416356 -0.191585 3 6 0 0.938509 0.744476 -1.006786 4 6 0 0.937499 -0.743380 -1.006494 5 6 0 1.964176 -1.416345 -0.191958 6 6 0 2.870944 -0.729627 0.529026 7 1 0 0.044737 2.551022 -1.719084 8 1 0 3.629157 1.228071 1.131598 9 1 0 1.955973 2.506469 -0.203255 10 6 0 0.052003 1.471202 -1.707587 11 6 0 0.049275 -1.469182 -1.706068 12 1 0 1.953939 -2.506458 -0.204036 13 1 0 3.628420 -1.229832 1.130898 14 1 0 0.040508 -2.549015 -1.717091 15 16 0 -2.116343 0.005595 0.881287 16 8 0 -3.138596 -0.005161 -0.084465 17 8 0 -1.988364 -0.007842 2.280599 18 1 0 -0.726984 -1.038250 -2.323098 19 1 0 -0.724084 1.041011 -2.325329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469051 1.473234 0.000000 4 C 2.875049 2.526867 1.487857 0.000000 5 C 2.438139 2.832701 2.526873 1.473234 0.000000 6 C 1.458299 2.438152 2.875066 2.469053 1.346710 7 H 4.045578 2.703618 2.137710 3.486817 4.664372 8 H 1.089141 2.134117 3.470755 3.962712 3.393656 9 H 2.129640 1.090217 2.187582 3.499143 3.922840 10 C 3.674847 2.441770 1.343557 2.485962 3.780406 11 C 4.218093 3.780397 2.485964 1.343553 2.441755 12 H 3.441764 3.922850 3.499154 2.187586 1.090227 13 H 2.184171 3.393671 3.962727 3.470754 2.134113 14 H 4.878928 4.664378 3.486836 2.137722 2.703603 15 S 5.052214 4.449907 3.666454 3.667510 4.452460 16 O 6.085722 5.299306 4.246813 4.243778 5.295402 17 O 5.217974 4.875658 4.465364 4.461689 4.870318 18 H 4.920079 4.221043 2.772121 2.142638 3.453557 19 H 4.601585 3.453536 2.142593 2.772045 4.220973 6 7 8 9 10 6 C 0.000000 7 H 4.878944 0.000000 8 H 2.184162 4.767039 0.000000 9 H 3.441762 2.439784 2.493127 0.000000 10 C 4.218117 1.079906 4.573414 2.638161 0.000000 11 C 3.674834 4.020228 5.305005 4.658299 2.940385 12 H 2.129649 5.614136 4.305459 5.012928 4.658305 13 H 1.089139 5.938016 2.457903 4.305460 5.305029 14 H 4.045563 5.100039 5.937997 5.614145 4.020245 15 S 5.053481 4.232186 5.879445 4.900445 3.681304 16 O 6.084060 4.397688 6.985854 5.681287 3.872221 17 O 5.215540 5.165147 5.865512 5.296138 4.717659 18 H 4.601624 3.720654 6.003924 4.925143 2.698708 19 H 4.920033 1.799654 5.562019 3.719338 1.081195 11 12 13 14 15 11 C 0.000000 12 H 2.638141 0.000000 13 H 4.573395 2.493132 0.000000 14 H 1.079925 2.439747 4.767011 0.000000 15 S 3.682291 4.904644 5.881401 4.234336 0.000000 16 O 3.864644 5.674919 6.983511 4.386726 1.406341 17 O 4.709671 5.287556 5.862025 5.153194 1.405217 18 H 1.081205 3.719329 5.562044 1.799638 3.645273 19 H 2.698636 4.925061 6.003875 3.720596 3.645937 16 17 18 19 16 O 0.000000 17 O 2.629937 0.000000 18 H 3.448859 4.883324 0.000000 19 H 3.456272 4.890100 2.079264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011388 0.5653700 0.5373695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8300092636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000002 0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133518607100E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.20D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.86D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011209 0.000002161 -0.000013028 2 6 0.000045887 -0.000003177 -0.000048048 3 6 0.000075146 0.000002649 -0.000088634 4 6 0.000074221 -0.000001952 -0.000086772 5 6 0.000044709 0.000003306 -0.000046799 6 6 0.000010946 -0.000001915 -0.000012476 7 1 0.000008973 -0.000000207 -0.000010682 8 1 -0.000002340 -0.000000443 0.000000384 9 1 0.000003978 -0.000000351 -0.000004359 10 6 0.000106097 -0.000002798 -0.000121811 11 6 0.000101681 0.000002719 -0.000117381 12 1 0.000003812 0.000000352 -0.000004204 13 1 -0.000002359 0.000000466 0.000000431 14 1 0.000008427 0.000000184 -0.000010112 15 16 -0.000234065 0.000024745 0.000396490 16 8 0.000108857 -0.000010747 0.000043384 17 8 -0.000388126 -0.000015006 0.000146935 18 1 0.000011232 -0.000000102 -0.000011458 19 1 0.000011713 0.000000115 -0.000011860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396490 RMS 0.000092326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021719112 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 14.17126 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872504 0.728676 0.528510 2 6 0 1.968386 1.416354 -0.194888 3 6 0 0.943535 0.744473 -1.012620 4 6 0 0.942430 -0.743357 -1.012216 5 6 0 1.967111 -1.416328 -0.195168 6 6 0 2.871962 -0.729621 0.528233 7 1 0 0.051703 2.550982 -1.727488 8 1 0 3.628673 1.228067 1.132687 9 1 0 1.959179 2.506464 -0.206793 10 6 0 0.058872 1.471178 -1.715753 11 6 0 0.055855 -1.469135 -1.713888 12 1 0 1.957014 -2.506439 -0.207427 13 1 0 3.627906 -1.229822 1.132018 14 1 0 0.047042 -2.548955 -1.724979 15 16 0 -2.121544 0.006283 0.890662 16 8 0 -3.134811 -0.005754 -0.084533 17 8 0 -2.007519 -0.008678 2.291217 18 1 0 -0.719132 -1.038067 -2.332429 19 1 0 -0.715897 1.040846 -2.335058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469059 1.473237 0.000000 4 C 2.875048 2.526848 1.487831 0.000000 5 C 2.438132 2.832682 2.526856 1.473237 0.000000 6 C 1.458297 2.438147 2.875067 2.469061 1.346711 7 H 4.045645 2.703686 2.137727 3.486787 4.664370 8 H 1.089134 2.134119 3.470760 3.962704 3.393643 9 H 2.129639 1.090214 2.187579 3.499117 3.922817 10 C 3.674854 2.441778 1.343550 2.485922 3.780377 11 C 4.218084 3.780367 2.485923 1.343545 2.441762 12 H 3.441756 3.922829 3.499129 2.187583 1.090226 13 H 2.184162 3.393660 3.962721 3.470759 2.134115 14 H 4.878966 4.664377 3.486807 2.137740 2.703670 15 S 5.059004 4.460297 3.682679 3.683863 4.463178 16 O 6.083013 5.298791 4.249364 4.246004 5.294485 17 O 5.240749 4.900944 4.493473 4.489390 4.895025 18 H 4.919980 4.220902 2.771968 2.142570 3.453530 19 H 4.601532 3.453507 2.142521 2.771884 4.220825 6 7 8 9 10 6 C 0.000000 7 H 4.878985 0.000000 8 H 2.184152 4.767119 0.000000 9 H 3.441755 2.439869 2.493134 0.000000 10 C 4.218111 1.079892 4.573423 2.638171 0.000000 11 C 3.674840 4.020142 5.304990 4.658257 2.940314 12 H 2.129649 5.614116 4.305448 5.012903 4.658264 13 H 1.089132 5.938053 2.457889 4.305449 5.305017 14 H 4.045629 5.099940 5.938033 5.614126 4.020161 15 S 5.060436 4.248906 5.883565 4.909951 3.700477 16 O 6.081183 4.403415 6.982024 5.681102 3.878378 17 O 5.238053 5.190592 5.885439 5.319839 4.745077 18 H 4.601573 3.720405 6.003816 4.924975 2.698497 19 H 4.919931 1.799684 5.561978 3.719352 1.081199 11 12 13 14 15 11 C 0.000000 12 H 2.638149 0.000000 13 H 4.573401 2.493139 0.000000 14 H 1.079913 2.439829 4.767088 0.000000 15 S 3.701568 4.914693 5.885778 4.251305 0.000000 16 O 3.869965 5.674083 6.979447 4.391256 1.406364 17 O 4.736170 5.310325 5.881577 5.177264 1.405269 18 H 1.081211 3.719342 5.562005 1.799667 3.666843 19 H 2.698417 4.924885 6.003763 3.720342 3.667619 16 17 18 19 16 O 0.000000 17 O 2.629636 0.000000 18 H 3.457486 4.908939 0.000000 19 H 3.465743 4.916524 2.078917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3962838 0.5632563 0.5347438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6021758774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000002 0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133898003191E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.22D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.89D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.81D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013387 0.000001917 -0.000015140 2 6 0.000043615 -0.000002769 -0.000045375 3 6 0.000068879 0.000002384 -0.000080365 4 6 0.000067876 -0.000001650 -0.000078351 5 6 0.000042336 0.000002910 -0.000044019 6 6 0.000013095 -0.000001646 -0.000014540 7 1 0.000008143 -0.000000181 -0.000009587 8 1 -0.000001719 -0.000000381 -0.000000015 9 1 0.000003782 -0.000000308 -0.000004100 10 6 0.000096024 -0.000002441 -0.000109163 11 6 0.000091262 0.000002351 -0.000104393 12 1 0.000003601 0.000000312 -0.000003931 13 1 -0.000001739 0.000000407 0.000000038 14 1 0.000007553 0.000000160 -0.000008974 15 16 -0.000221703 0.000026197 0.000370854 16 8 0.000114382 -0.000011305 0.000042158 17 8 -0.000369254 -0.000015964 0.000125627 18 1 0.000009983 -0.000000096 -0.000010144 19 1 0.000010498 0.000000104 -0.000010579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370854 RMS 0.000086488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024754595 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 14.41560 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41560 2 -0.01735 -14.17126 3 -0.01731 -13.92693 4 -0.01727 -13.68259 5 -0.01722 -13.43824 6 -0.01717 -13.19390 7 -0.01712 -12.94956 8 -0.01706 -12.70521 9 -0.01700 -12.46086 10 -0.01694 -12.21651 11 -0.01688 -11.97217 12 -0.01681 -11.72782 13 -0.01673 -11.48347 14 -0.01666 -11.23912 15 -0.01658 -10.99477 16 -0.01650 -10.75042 17 -0.01641 -10.50607 18 -0.01632 -10.26172 19 -0.01623 -10.01736 20 -0.01614 -9.77301 21 -0.01604 -9.52866 22 -0.01593 -9.28431 23 -0.01583 -9.03996 24 -0.01572 -8.79561 25 -0.01560 -8.55126 26 -0.01549 -8.30691 27 -0.01536 -8.06256 28 -0.01523 -7.81821 29 -0.01510 -7.57386 30 -0.01495 -7.32951 31 -0.01480 -7.08517 32 -0.01464 -6.84082 33 -0.01447 -6.59647 34 -0.01429 -6.35212 35 -0.01409 -6.10777 36 -0.01388 -5.86342 37 -0.01366 -5.61907 38 -0.01341 -5.37473 39 -0.01315 -5.13038 40 -0.01286 -4.88605 41 -0.01255 -4.64172 42 -0.01221 -4.39740 43 -0.01184 -4.15309 44 -0.01143 -3.90878 45 -0.01098 -3.66449 46 -0.01049 -3.42020 47 -0.00995 -3.17591 48 -0.00935 -2.93163 49 -0.00869 -2.68734 50 -0.00797 -2.44305 51 -0.00719 -2.19875 52 -0.00634 -1.95445 53 -0.00543 -1.71014 54 -0.00448 -1.46582 55 -0.00351 -1.22150 56 -0.00254 -0.97718 57 -0.00162 -0.73287 58 -0.00082 -0.48857 59 -0.00023 -0.24430 60 0.00000 0.00000 61 -0.00030 0.24431 62 -0.00137 0.48857 63 -0.00340 0.73288 64 -0.00647 0.97720 65 -0.01052 1.22152 66 -0.01536 1.46585 67 -0.02077 1.71017 68 -0.02655 1.95448 69 -0.03252 2.19880 70 -0.03854 2.44312 71 -0.04449 2.68744 72 -0.05024 2.93176 73 -0.05572 3.17607 74 -0.06083 3.42037 75 -0.06549 3.66466 76 -0.06964 3.90891 77 -0.07325 4.15309 78 -0.07630 4.39716 79 -0.07884 4.64107 80 -0.08093 4.88489 81 -0.08267 5.12877 82 -0.08414 5.37279 83 -0.08539 5.61689 84 -0.08647 5.86097 85 -0.08740 6.10500 86 -0.08821 6.34899 87 -0.08895 6.59301 88 -0.08962 6.83711 89 -0.09025 7.08129 90 -0.09086 7.32555 91 -0.09145 7.56985 92 -0.09201 7.81417 93 -0.09256 8.05850 94 -0.09310 8.30285 95 -0.09362 8.54719 96 -0.09412 8.79154 97 -0.09461 9.03589 98 -0.09509 9.28024 99 -0.09556 9.52459 100 -0.09601 9.76893 101 -0.09644 10.01328 102 -0.09687 10.25763 103 -0.09728 10.50198 104 -0.09768 10.74633 105 -0.09807 10.99068 106 -0.09844 11.23503 107 -0.09881 11.47938 108 -0.09916 11.72373 109 -0.09950 11.96808 110 -0.09983 12.21243 111 -0.10014 12.45678 112 -0.10045 12.70113 113 -0.10074 12.94548 114 -0.10103 13.18983 115 -0.10130 13.43418 116 -0.10157 13.67853 117 -0.10182 13.92288 118 -0.10206 14.16723 119 -0.10230 14.41158 120 -0.10252 14.65594 121 -0.10274 14.90029 122 -0.10295 15.14464 123 -0.10314 15.38898 124 -0.10333 15.63333 125 -0.10351 15.87768 126 -0.10368 16.12203 127 -0.10385 16.36638 128 -0.10400 16.61073 129 -0.10415 16.85508 130 -0.10429 17.09943 131 -0.10442 17.34378 132 -0.10455 17.58813 133 -0.10467 17.83248 134 -0.10478 18.07683 135 -0.10488 18.32118 136 -0.10498 18.56553 137 -0.10507 18.80988 138 -0.10515 19.05423 139 -0.10523 19.29858 140 -0.10529 19.54294 141 -0.10536 19.78729 142 -0.10541 20.03164 143 -0.10547 20.27599 144 -0.10551 20.52035 145 -0.10555 20.76470 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872504 0.728676 0.528510 2 6 0 1.968386 1.416354 -0.194888 3 6 0 0.943535 0.744473 -1.012620 4 6 0 0.942430 -0.743357 -1.012216 5 6 0 1.967111 -1.416328 -0.195168 6 6 0 2.871962 -0.729621 0.528233 7 1 0 0.051703 2.550982 -1.727488 8 1 0 3.628673 1.228067 1.132687 9 1 0 1.959179 2.506464 -0.206793 10 6 0 0.058872 1.471178 -1.715753 11 6 0 0.055855 -1.469135 -1.713888 12 1 0 1.957014 -2.506439 -0.207427 13 1 0 3.627906 -1.229822 1.132018 14 1 0 0.047042 -2.548955 -1.724979 15 16 0 -2.121544 0.006283 0.890662 16 8 0 -3.134811 -0.005754 -0.084533 17 8 0 -2.007519 -0.008678 2.291217 18 1 0 -0.719132 -1.038067 -2.332429 19 1 0 -0.715897 1.040846 -2.335058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469059 1.473237 0.000000 4 C 2.875048 2.526848 1.487831 0.000000 5 C 2.438132 2.832682 2.526856 1.473237 0.000000 6 C 1.458297 2.438147 2.875067 2.469061 1.346711 7 H 4.045645 2.703686 2.137727 3.486787 4.664370 8 H 1.089134 2.134119 3.470760 3.962704 3.393643 9 H 2.129639 1.090214 2.187579 3.499117 3.922817 10 C 3.674854 2.441778 1.343550 2.485922 3.780377 11 C 4.218084 3.780367 2.485923 1.343545 2.441762 12 H 3.441756 3.922829 3.499129 2.187583 1.090226 13 H 2.184162 3.393660 3.962721 3.470759 2.134115 14 H 4.878966 4.664377 3.486807 2.137740 2.703670 15 S 5.059004 4.460297 3.682679 3.683863 4.463178 16 O 6.083013 5.298791 4.249364 4.246004 5.294485 17 O 5.240749 4.900944 4.493473 4.489390 4.895025 18 H 4.919980 4.220902 2.771968 2.142570 3.453530 19 H 4.601532 3.453507 2.142521 2.771884 4.220825 6 7 8 9 10 6 C 0.000000 7 H 4.878985 0.000000 8 H 2.184152 4.767119 0.000000 9 H 3.441755 2.439869 2.493134 0.000000 10 C 4.218111 1.079892 4.573423 2.638171 0.000000 11 C 3.674840 4.020142 5.304990 4.658257 2.940314 12 H 2.129649 5.614116 4.305448 5.012903 4.658264 13 H 1.089132 5.938053 2.457889 4.305449 5.305017 14 H 4.045629 5.099940 5.938033 5.614126 4.020161 15 S 5.060436 4.248906 5.883565 4.909951 3.700477 16 O 6.081183 4.403415 6.982024 5.681102 3.878378 17 O 5.238053 5.190592 5.885439 5.319839 4.745077 18 H 4.601573 3.720405 6.003816 4.924975 2.698497 19 H 4.919931 1.799684 5.561978 3.719352 1.081199 11 12 13 14 15 11 C 0.000000 12 H 2.638149 0.000000 13 H 4.573401 2.493139 0.000000 14 H 1.079913 2.439829 4.767088 0.000000 15 S 3.701568 4.914693 5.885778 4.251305 0.000000 16 O 3.869965 5.674083 6.979447 4.391256 1.406364 17 O 4.736170 5.310325 5.881577 5.177264 1.405269 18 H 1.081211 3.719342 5.562005 1.799667 3.666843 19 H 2.698417 4.924885 6.003763 3.720342 3.667619 16 17 18 19 16 O 0.000000 17 O 2.629636 0.000000 18 H 3.457486 4.908939 0.000000 19 H 3.465743 4.916524 2.078917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3962838 0.5632563 0.5347438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S -0.00012 0.00278 0.33121 0.37185 -0.17152 2 1PX -0.00002 -0.00104 -0.09028 -0.02343 0.06558 3 1PY 0.00000 -0.00039 -0.04637 -0.06093 -0.11826 4 1PZ 0.00002 -0.00090 -0.07202 -0.01877 0.05238 5 2 C 1S 0.00000 0.00421 0.34883 0.14056 -0.37624 6 1PX -0.00023 -0.00097 -0.00425 0.14031 0.03195 7 1PY -0.00002 -0.00139 -0.11781 -0.05652 0.00118 8 1PZ -0.00003 -0.00083 -0.00276 0.11200 0.02500 9 3 C 1S 0.00104 0.00952 0.39492 -0.29806 -0.30592 10 1PX -0.00115 -0.00199 0.03831 0.14466 -0.00097 11 1PY -0.00022 -0.00093 -0.04478 0.01622 -0.20504 12 1PZ 0.00017 -0.00096 0.03217 0.11376 -0.00182 13 4 C 1S 0.00108 0.00951 0.39487 -0.29800 0.30603 14 1PX -0.00118 -0.00198 0.03838 0.14470 0.00064 15 1PY 0.00020 0.00093 0.04477 -0.01641 -0.20502 16 1PZ 0.00018 -0.00096 0.03214 0.11367 0.00194 17 5 C 1S 0.00002 0.00420 0.34876 0.14056 0.37627 18 1PX -0.00024 -0.00096 -0.00416 0.14036 -0.03201 19 1PY 0.00002 0.00139 0.11781 0.05637 0.00124 20 1PZ -0.00004 -0.00083 -0.00272 0.11193 -0.02496 21 6 C 1S -0.00012 0.00278 0.33116 0.37181 0.17153 22 1PX -0.00002 -0.00104 -0.09025 -0.02339 -0.06572 23 1PY 0.00000 0.00039 0.04649 0.06098 -0.11818 24 1PZ 0.00002 -0.00090 -0.07197 -0.01874 -0.05240 25 7 H 1S 0.00056 0.00281 0.06349 -0.11314 -0.13999 26 8 H 1S -0.00005 0.00069 0.09723 0.14312 -0.06869 27 9 H 1S 0.00004 0.00141 0.10909 0.03294 -0.17367 28 10 C 1S 0.00150 0.00852 0.19153 -0.33310 -0.30883 29 1PX -0.00074 -0.00003 0.06936 -0.05121 -0.08710 30 1PY -0.00067 -0.00273 -0.06285 0.08568 0.00886 31 1PZ 0.00063 0.00155 0.05575 -0.04152 -0.06992 32 11 C 1S 0.00157 0.00852 0.19149 -0.33302 0.30889 33 1PX -0.00075 -0.00003 0.06950 -0.05139 0.08721 34 1PY 0.00068 0.00273 0.06278 -0.08562 0.00881 35 1PZ 0.00066 0.00155 0.05563 -0.04138 0.06983 36 12 H 1S 0.00005 0.00141 0.10906 0.03294 0.17366 37 13 H 1S -0.00005 0.00069 0.09720 0.14309 0.06869 38 14 H 1S 0.00059 0.00281 0.06347 -0.11309 0.13998 39 15 S 1S 0.63470 0.00557 0.00208 -0.00332 -0.00006 40 1PX -0.18373 -0.21351 0.00953 -0.01006 0.00000 41 1PY -0.00559 0.00051 -0.00001 0.00000 -0.00305 42 1PZ 0.09202 -0.44676 0.00461 0.00059 0.00000 43 1D 0 0.08978 -0.05039 0.00080 -0.00050 -0.00001 44 1D+1 0.07490 0.04878 -0.00124 0.00123 -0.00001 45 1D-1 -0.00056 0.00189 -0.00003 0.00002 0.00012 46 1D+2 0.03127 0.02974 -0.00059 0.00055 0.00000 47 1D-2 0.00055 0.00081 -0.00002 0.00002 -0.00008 48 16 O 1S 0.44518 0.58843 -0.01265 0.01082 -0.00002 49 1PX 0.16424 0.14301 -0.00144 -0.00081 0.00000 50 1PY 0.00143 0.00201 -0.00004 0.00003 -0.00101 51 1PZ 0.19915 0.11296 -0.00338 0.00370 -0.00001 52 17 O 1S 0.45518 -0.58096 0.00926 -0.00461 -0.00003 53 1PX -0.05041 -0.00373 0.00127 -0.00181 0.00000 54 1PY 0.00203 -0.00234 0.00003 -0.00001 -0.00074 55 1PZ -0.25627 0.17745 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-0.24979 -0.00321 -0.07744 37 13 H 1S -0.14197 0.19270 0.04385 0.00177 0.19526 38 14 H 1S 0.15399 0.14381 -0.18700 0.00135 0.16764 39 15 S 1S -0.00005 0.00434 0.00536 -0.51893 0.00008 40 1PX 0.00001 0.00521 0.00298 -0.05928 0.00006 41 1PY -0.00337 0.00001 0.00000 -0.00180 -0.00375 42 1PZ 0.00000 -0.00293 -0.00127 0.02824 -0.00002 43 1D 0 -0.00001 0.00045 -0.00027 0.01495 -0.00001 44 1D+1 0.00000 -0.00071 -0.00011 0.01167 -0.00001 45 1D-1 0.00017 -0.00001 0.00000 -0.00013 0.00022 46 1D+2 0.00000 -0.00053 0.00012 0.00651 -0.00001 47 1D-2 -0.00005 -0.00001 0.00000 0.00016 0.00016 48 16 O 1S -0.00001 -0.00777 -0.00355 0.52102 -0.00010 49 1PX 0.00001 0.00367 0.00183 -0.22668 0.00009 50 1PY -0.00148 0.00000 0.00002 -0.00290 -0.00302 51 1PZ -0.00002 -0.00264 0.00147 -0.20116 0.00000 52 17 O 1S -0.00002 0.00014 -0.00471 0.52038 -0.00011 53 1PX 0.00000 0.00131 0.00094 0.01201 0.00001 54 1PY -0.00093 0.00000 0.00002 -0.00352 -0.00160 55 1PZ 0.00000 -0.00109 -0.00238 0.30228 -0.00008 56 18 H 1S 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37 13 H 1S 0.26302 0.00813 0.20674 0.00110 0.00714 38 14 H 1S -0.10650 -0.19696 -0.19471 0.00590 0.00263 39 15 S 1S -0.00022 0.00190 0.00000 0.00004 0.11899 40 1PX -0.00412 0.01704 -0.00006 -0.01469 0.50033 41 1PY 0.00005 -0.00026 0.00363 0.61441 0.01506 42 1PZ 0.00410 -0.01325 0.00002 0.00772 -0.23429 43 1D 0 -0.00097 0.00218 0.00000 0.00042 0.07383 44 1D+1 -0.00023 0.00127 0.00000 -0.00098 0.09042 45 1D-1 0.00000 0.00001 -0.00006 0.01972 0.00083 46 1D+2 0.00050 -0.00089 0.00001 0.00221 -0.02148 47 1D-2 0.00001 -0.00001 -0.00036 -0.04140 -0.00216 48 16 O 1S 0.00092 0.00098 0.00001 0.00001 0.08811 49 1PX -0.00541 0.01408 -0.00007 -0.01334 0.36231 50 1PY 0.00004 -0.00020 0.00402 0.55699 0.01426 51 1PZ 0.00572 -0.01570 0.00004 0.00698 -0.43504 52 17 O 1S -0.00386 0.01098 0.00002 0.00001 0.08325 53 1PX -0.00290 0.01339 -0.00004 -0.01328 0.56418 54 1PY 0.00008 -0.00035 0.00264 0.55588 0.01382 55 1PZ -0.00243 0.00786 0.00005 0.00704 -0.01411 56 18 H 1S -0.18307 0.17917 -0.10915 -0.00186 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-0.24735 -0.00257 21 22 23 24 25 O O O O O Eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 1 1 C 1S 0.01535 0.02677 -0.00039 0.00054 0.01992 2 1PX 0.00465 0.23013 -0.00510 -0.00598 -0.04918 3 1PY -0.39166 -0.00704 -0.00002 -0.01399 -0.28463 4 1PZ 0.01627 0.18368 -0.00327 0.00515 -0.03839 5 2 C 1S 0.07040 0.02181 -0.00087 0.00029 -0.02875 6 1PX -0.16263 -0.26638 0.00519 -0.00240 0.08836 7 1PY 0.16255 -0.04745 0.00136 0.01246 0.29219 8 1PZ -0.11792 -0.21259 0.00549 0.00508 0.07081 9 3 C 1S -0.06503 0.06448 -0.00131 -0.00033 0.02194 10 1PX 0.00933 0.22683 -0.00600 -0.00140 -0.09784 11 1PY 0.17713 0.01313 -0.00021 -0.01284 -0.36791 12 1PZ 0.01997 0.18029 -0.00288 -0.00287 -0.07435 13 4 C 1S -0.06505 -0.06449 0.00129 -0.00030 0.02186 14 1PX 0.00888 -0.22678 0.00597 -0.00126 -0.09711 15 1PY -0.17707 0.01316 0.00028 0.01284 0.36802 16 1PZ 0.01971 -0.18035 0.00278 -0.00281 -0.07508 17 5 C 1S 0.07051 -0.02182 0.00089 0.00031 -0.02875 18 1PX -0.16256 0.26677 -0.00532 -0.00251 0.08876 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0.95131 11 1PY 0.94963 12 1PZ 0.95505 13 4 C 1S 1.09018 14 1PX 0.95147 15 1PY 0.94968 16 1PZ 0.95522 17 5 C 1S 1.11364 18 1PX 0.99153 19 1PY 1.07148 20 1PZ 0.99750 21 6 C 1S 1.10787 22 1PX 1.02373 23 1PY 0.99065 24 1PZ 1.01091 25 7 H 1S 0.84160 26 8 H 1S 0.85166 27 9 H 1S 0.84758 28 10 C 1S 1.12547 29 1PX 1.06565 30 1PY 1.12152 31 1PZ 1.05661 32 11 C 1S 1.12550 33 1PX 1.06541 34 1PY 1.12166 35 1PZ 1.05633 36 12 H 1S 0.84755 37 13 H 1S 0.85162 38 14 H 1S 0.84154 39 15 S 1S 1.90422 40 1PX 0.86357 41 1PY 0.75588 42 1PZ 0.79476 43 1D 0 0.22350 44 1D+1 0.19543 45 1D-1 0.07289 46 1D+2 0.02683 47 1D-2 0.01963 48 16 O 1S 1.86927 49 1PX 1.62715 50 1PY 1.57800 51 1PZ 1.50197 52 17 O 1S 1.86911 53 1PX 1.64569 54 1PY 1.57414 55 1PZ 1.47880 56 18 H 1S 0.83599 57 19 H 1S 0.83602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174509 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946161 0.000000 0.000000 0.000000 4 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6.576386 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567732 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835990 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836024 Mulliken charges: 1 1 C -0.132891 2 C -0.174509 3 C 0.053839 4 C 0.053443 5 C -0.174148 6 C -0.133171 7 H 0.158397 8 H 0.148338 9 H 0.152418 10 C -0.369243 11 C -0.368905 12 H 0.152450 13 H 0.148378 14 H 0.158459 15 S 1.143276 16 O -0.576386 17 O -0.567732 18 H 0.164010 19 H 0.163976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015447 2 C -0.022091 3 C 0.053839 4 C 0.053443 5 C -0.021698 6 C 0.015207 10 C -0.046870 11 C -0.046435 15 S 1.143276 16 O -0.576386 17 O -0.567732 APT charges: 1 1 C -0.132891 2 C -0.174509 3 C 0.053839 4 C 0.053443 5 C -0.174148 6 C -0.133171 7 H 0.158397 8 H 0.148338 9 H 0.152418 10 C -0.369243 11 C -0.368905 12 H 0.152450 13 H 0.148378 14 H 0.158459 15 S 1.143276 16 O -0.576386 17 O -0.567732 18 H 0.164010 19 H 0.163976 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015447 2 C -0.022091 3 C 0.053839 4 C 0.053443 5 C -0.021698 6 C 0.015207 10 C -0.046870 11 C -0.046435 15 S 1.143276 16 O -0.576386 17 O -0.567732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4954 Y= 0.0584 Z= -0.6505 Tot= 2.5795 N-N= 3.206021758774D+02 E-N=-5.697971280780D+02 KE=-3.403486777000D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895382 2 O -1.121861 -0.873057 3 O -1.094145 -1.101098 4 O -1.017179 -1.019968 5 O -0.994649 -1.002784 6 O -0.906931 -0.907957 7 O -0.840112 -0.851645 8 O -0.771720 -0.772041 9 O -0.737627 -0.582191 10 O -0.723753 -0.732246 11 O -0.632514 -0.623084 12 O -0.609731 -0.576158 13 O -0.596708 -0.609222 14 O -0.562324 -0.375242 15 O -0.547340 -0.372361 16 O -0.542492 -0.357019 17 O -0.531745 -0.524287 18 O -0.528216 -0.496880 19 O -0.510533 -0.527121 20 O -0.497530 -0.491151 21 O -0.490888 -0.487275 22 O -0.452401 -0.442529 23 O -0.442903 -0.264096 24 O -0.441916 -0.261695 25 O -0.430906 -0.438703 26 O -0.404429 -0.419054 27 O -0.403321 -0.415583 28 O -0.352845 -0.239521 29 O -0.323804 -0.358086 30 V -0.033124 -0.311497 31 V -0.016111 -0.111600 32 V 0.013977 -0.076657 33 V 0.033616 -0.272538 34 V 0.034335 -0.267731 35 V 0.089803 -0.236003 36 V 0.112313 0.002800 37 V 0.135373 -0.217725 38 V 0.138516 -0.212095 39 V 0.149486 -0.227469 40 V 0.163507 -0.195485 41 V 0.184976 -0.199273 42 V 0.192497 -0.205130 43 V 0.194111 -0.222465 44 V 0.207365 -0.208131 45 V 0.210346 -0.222042 46 V 0.213362 -0.238135 47 V 0.215396 -0.234771 48 V 0.218524 -0.238093 49 V 0.220343 -0.200920 50 V 0.222640 -0.219950 51 V 0.223675 -0.242321 52 V 0.235631 -0.243742 53 V 0.305935 -0.036802 54 V 0.313180 -0.113555 55 V 0.315885 -0.087408 56 V 0.328450 -0.090410 57 V 0.353979 -0.037953 Total kinetic energy from orbitals=-3.403486777000D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.165 0.083 70.634 51.873 -0.123 77.912 This type of calculation cannot be archived. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 15 minutes 37.1 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 03:06:31 2017.