Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13100. 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: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 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 -0.48988 -0.33536 0.88068 C -0.76258 0.99845 0.35241 H -1.21571 -2.39382 0.93881 C -1.42835 -1.40185 0.54131 C -1.93555 1.17388 -0.49842 C -2.77857 0.14949 -0.76703 C -2.516 -1.17057 -0.2313 H -2.10933 2.17209 -0.90125 H -3.66152 0.2799 -1.38893 H -3.22025 -1.96565 -0.47672 S 2.06561 -0.27974 -0.28935 O 1.81697 -1.38179 -1.15929 O 1.7676 1.13225 -0.44855 C 0.12966 2.02162 0.52492 H 0.88667 2.04162 1.30129 H 0.05859 2.94934 -0.02988 C 0.67812 -0.62108 1.54615 H 1.24474 0.12877 2.0857 H 0.90935 -1.62767 1.87108 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 -0.489882 -0.335361 0.880677 2 6 0 -0.762575 0.998454 0.352413 3 1 0 -1.215713 -2.393818 0.938808 4 6 0 -1.428346 -1.401847 0.541306 5 6 0 -1.935549 1.173875 -0.498422 6 6 0 -2.778574 0.149494 -0.767033 7 6 0 -2.515996 -1.170570 -0.231304 8 1 0 -2.109326 2.172094 -0.901249 9 1 0 -3.661515 0.279903 -1.388928 10 1 0 -3.220247 -1.965646 -0.476724 11 16 0 2.065612 -0.279740 -0.289346 12 8 0 1.816971 -1.381790 -1.159294 13 8 0 1.767595 1.132252 -0.448550 14 6 0 0.129660 2.021623 0.524915 15 1 0 0.886674 2.041625 1.301291 16 1 0 0.058586 2.949337 -0.029880 17 6 0 0.678119 -0.621079 1.546146 18 1 0 1.244742 0.128774 2.085697 19 1 0 0.909351 -1.627667 1.871082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460304 0.000000 3 H 2.183450 3.472276 0.000000 4 C 1.460575 2.498075 1.089600 0.000000 5 C 2.503929 1.459644 3.913084 2.823585 0.000000 6 C 2.861493 2.457264 3.438148 2.437524 1.353588 7 C 2.457481 2.849540 2.134534 1.354030 2.429957 8 H 3.476376 2.182393 5.003190 3.913790 1.090371 9 H 3.948280 3.457230 4.306865 3.397224 2.138024 10 H 3.457638 3.938719 2.491028 2.136624 3.392272 11 S 2.811156 3.169271 4.092039 3.762559 4.262159 12 O 3.252394 3.821633 3.824056 3.663949 4.587982 13 O 3.002821 2.657293 4.822661 4.197084 3.703714 14 C 2.462879 1.368472 4.634378 3.761356 2.455806 15 H 2.778828 2.169930 4.921847 4.218340 3.457875 16 H 3.452415 2.150906 5.577768 4.633576 2.710788 17 C 1.374303 2.474568 2.664219 2.460995 3.772715 18 H 2.162502 2.791046 3.705761 3.445772 4.228967 19 H 2.146814 3.463842 2.443772 2.698912 4.642913 6 7 8 9 10 6 C 0.000000 7 C 1.448628 0.000000 8 H 2.134670 3.433309 0.000000 9 H 1.087816 2.180867 2.495498 0.000000 10 H 2.180177 1.090113 4.305259 2.463600 0.000000 11 S 4.886570 4.667770 4.880166 5.858521 5.551369 12 O 4.859808 4.436258 5.302121 5.729552 5.116674 13 O 4.662070 4.868196 4.039397 5.575486 5.871655 14 C 3.692130 4.214435 2.658880 4.590141 5.303157 15 H 4.614344 4.923942 3.720782 5.570185 6.007192 16 H 4.053639 4.862374 2.462363 4.776195 5.925156 17 C 4.230048 3.696436 4.643426 5.315905 4.593160 18 H 4.932096 4.604339 4.934245 6.013919 5.557762 19 H 4.870189 4.044993 5.588955 5.929528 4.762353 11 12 13 14 15 11 S 0.000000 12 O 1.425884 0.000000 13 O 1.451854 2.613045 0.000000 14 C 3.115638 4.155334 2.102723 0.000000 15 H 3.051025 4.317372 2.159844 1.084541 0.000000 16 H 3.810829 4.808966 2.529386 1.083283 1.811543 17 C 2.326087 3.032337 2.870530 2.885757 2.682059 18 H 2.545887 3.624806 2.775383 2.694870 2.098215 19 H 2.796658 3.172918 3.705999 3.967039 3.713338 16 17 18 19 16 H 0.000000 17 C 3.951651 0.000000 18 H 3.719974 1.083723 0.000000 19 H 5.028561 1.082715 1.801009 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): 1.6575665 0.8106705 0.6888527 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.925742817430 -0.633740445651 1.664238341531 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 -1.441057905785 1.886804616284 0.665964055669 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 H3 Shell 3 S 6 bf 9 - 9 -2.297364626189 -4.523660431972 1.774090011362 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 C4 Shell 4 SP 6 bf 10 - 13 -2.699182763003 -2.649106910207 1.022920094088 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 14 - 17 -3.657657526781 2.218302264241 -0.941881078605 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 18 - 21 -5.250743899957 0.282502718510 -1.449482304886 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 C7 Shell 7 SP 6 bf 22 - 25 -4.754543391436 -2.212056719372 -0.437101213441 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 H8 Shell 8 S 6 bf 26 - 26 -3.986048464975 4.104662794884 -1.703113787537 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 -6.919260581453 0.528940013773 -2.624693538297 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 H10 Shell 10 S 6 bf 28 - 28 -6.085384910247 -3.714532614202 -0.900877800974 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 S11 Shell 11 SPD 6 bf 29 - 37 3.903440976802 -0.528631988413 -0.546784697646 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 O12 Shell 12 SP 6 bf 38 - 41 3.433577581395 -2.611204673160 -2.190748167498 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 O13 Shell 13 SP 6 bf 42 - 45 3.340270463858 2.139646193412 -0.847636656906 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 C14 Shell 14 SP 6 bf 46 - 49 0.245021890390 3.820313813943 0.991945593044 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 H15 Shell 15 S 6 bf 50 - 50 1.675571029150 3.858112116053 2.459083609189 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 H16 Shell 16 S 6 bf 51 - 51 0.110711495221 5.573439203587 -0.056465016851 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 C17 Shell 17 SP 6 bf 52 - 55 1.281459195506 -1.173669216886 2.921792501457 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 H18 Shell 18 S 6 bf 56 - 56 2.352221486100 0.243347593036 3.941396126181 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 1.718424348666 -3.075844865536 3.535832552172 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 341.0597112465 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=1902523. 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) = -0.540823475171E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16686 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10418 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.09719 0.38050 -0.12667 -0.27194 -0.31004 2 1PX 0.03423 -0.03686 0.04713 -0.15042 -0.04019 3 1PY 0.00677 0.03572 0.01150 -0.08261 0.18562 4 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06057 5 2 C 1S 0.06815 0.38386 -0.10959 -0.27898 0.29199 6 1PX 0.02352 -0.01065 0.04872 -0.16611 -0.03749 7 1PY -0.01770 -0.05941 0.03621 -0.04585 0.19157 8 1PZ 0.00482 -0.00586 0.01388 -0.08310 -0.08856 9 3 H 1S 0.01326 0.09190 -0.05030 0.03756 -0.16769 10 4 C 1S 0.03676 0.30303 -0.16223 0.15005 -0.36707 11 1PX 0.01453 -0.00722 0.01902 -0.15421 -0.04006 12 1PY 0.01569 0.10461 -0.04554 -0.00647 -0.01962 13 1PZ 0.00064 -0.03301 0.02463 -0.09604 -0.01963 14 5 C 1S 0.02353 0.30729 -0.15139 0.14480 0.38243 15 1PX 0.01036 0.03225 0.00481 -0.13185 0.03101 16 1PY -0.00767 -0.09036 0.05326 -0.10971 0.01346 17 1PZ 0.00674 0.04648 -0.01382 -0.05440 0.01745 18 6 C 1S 0.01504 0.27698 -0.16395 0.36623 0.17682 19 1PX 0.00850 0.09261 -0.04627 0.03898 0.04933 20 1PY -0.00031 -0.00297 0.00637 -0.04773 0.13496 21 1PZ 0.00494 0.06170 -0.03269 0.03947 -0.00470 22 7 C 1S 0.01744 0.28024 -0.16928 0.37494 -0.15791 23 1PX 0.00948 0.07617 -0.03871 0.01538 -0.08767 24 1PY 0.00541 0.07247 -0.03898 0.06647 0.07893 25 1PZ 0.00375 0.03009 -0.01485 -0.00703 -0.07870 26 8 H 1S 0.00664 0.09599 -0.04537 0.03478 0.17746 27 9 H 1S 0.00299 0.07874 -0.04973 0.13846 0.07090 28 10 H 1S 0.00365 0.08046 -0.05198 0.14334 -0.06409 29 11 S 1S 0.62510 -0.05898 0.05842 0.03922 -0.00588 30 1PX -0.12197 -0.02336 -0.01394 0.03446 0.01737 31 1PY 0.01086 0.16709 0.42120 0.08144 -0.00052 32 1PZ -0.18351 0.09980 0.09852 -0.05416 -0.04738 33 1D 0 -0.02554 -0.00854 -0.03376 -0.01125 -0.00118 34 1D+1 0.01122 -0.00767 -0.00704 0.00484 0.00459 35 1D-1 0.04967 -0.02974 -0.05368 -0.00610 0.00755 36 1D+2 -0.08187 0.00793 -0.02465 -0.01970 -0.00525 37 1D-2 -0.00386 -0.01389 -0.03384 -0.00481 -0.00161 38 12 O 1S 0.47513 -0.28174 -0.47898 -0.02382 0.05894 39 1PX 0.02961 -0.02665 -0.03271 0.00838 0.00904 40 1PY 0.22475 -0.07520 -0.09050 0.00980 0.01408 41 1PZ 0.14917 -0.05982 -0.10122 -0.01354 -0.00149 42 13 O 1S 0.39510 0.16909 0.59374 0.15445 0.03065 43 1PX 0.02482 -0.01493 0.04284 0.05876 -0.02199 44 1PY -0.23576 -0.03170 -0.17860 -0.06510 0.01468 45 1PZ 0.00738 0.03341 0.04024 -0.03087 0.00264 46 14 C 1S 0.04405 0.20569 -0.00354 -0.33854 0.31391 47 1PX 0.00053 -0.05325 0.03963 0.04415 -0.08908 48 1PY -0.02947 -0.08542 0.00441 0.08566 -0.03164 49 1PZ -0.00118 -0.00997 0.00107 -0.01454 -0.04009 50 15 H 1S 0.02619 0.08192 0.01767 -0.15047 0.09580 51 16 H 1S 0.01078 0.06885 -0.00171 -0.11763 0.14623 52 17 C 1S 0.09879 0.18261 -0.02660 -0.30860 -0.30691 53 1PX 0.00116 -0.08344 0.03496 0.07195 0.09607 54 1PY 0.01571 0.03647 0.01516 -0.05437 0.02748 55 1PZ -0.04583 -0.04853 0.01269 0.04138 0.04128 56 18 H 1S 0.04543 0.07304 0.00805 -0.13943 -0.09547 57 19 H 1S 0.03498 0.05694 -0.01689 -0.10549 -0.14019 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S -0.13624 -0.18333 0.20355 0.16177 -0.13090 2 1PX -0.14823 0.22230 -0.01395 -0.04679 0.09438 3 1PY 0.01982 -0.00039 0.30600 -0.09988 0.13130 4 1PZ -0.08516 0.12754 -0.08086 0.02862 0.05402 5 2 C 1S 0.10882 -0.19994 0.21735 -0.14596 0.16048 6 1PX 0.13708 0.17439 0.10154 0.08215 -0.11979 7 1PY 0.14117 0.14440 -0.25721 -0.06340 0.03451 8 1PZ 0.04173 0.06556 0.14589 0.06735 -0.08921 9 3 H 1S 0.11607 -0.07447 -0.25269 0.02451 -0.06671 10 4 C 1S 0.28022 -0.19864 -0.29885 0.04890 -0.12708 11 1PX -0.16269 -0.12116 -0.01987 0.15536 -0.18492 12 1PY -0.05308 -0.07504 0.18803 0.06585 -0.06196 13 1PZ -0.08805 -0.06443 -0.06076 0.09161 -0.09876 14 5 C 1S -0.30083 -0.17140 -0.28632 -0.07352 0.10649 15 1PX 0.13934 -0.14444 0.05281 -0.15101 0.18578 16 1PY 0.06891 -0.04310 -0.17302 -0.07632 0.08884 17 1PZ 0.07017 -0.08818 0.08592 -0.08110 0.10137 18 6 C 1S -0.26359 0.30225 0.10908 0.16767 -0.18837 19 1PX -0.03385 -0.11960 -0.06549 -0.05358 0.07106 20 1PY -0.20568 -0.15393 -0.22695 0.06313 -0.09174 21 1PZ 0.03405 -0.03769 0.02127 -0.05284 0.07416 22 7 C 1S 0.30193 0.27564 0.10347 -0.14670 0.19187 23 1PX 0.08457 -0.16801 -0.14110 0.00150 -0.04891 24 1PY -0.14295 0.05070 0.14545 0.10893 -0.12683 25 1PZ 0.09579 -0.12552 -0.13063 -0.02703 0.00518 26 8 H 1S -0.12568 -0.06554 -0.24986 -0.04258 0.05753 27 9 H 1S -0.12723 0.19356 0.05818 0.12446 -0.15395 28 10 H 1S 0.15055 0.18167 0.05574 -0.11077 0.16357 29 11 S 1S -0.04024 0.03294 -0.00684 -0.41642 -0.31006 30 1PX 0.01672 -0.03056 -0.00518 -0.01563 -0.02092 31 1PY 0.00275 -0.03436 0.01494 -0.00274 -0.00060 32 1PZ -0.05377 0.07894 -0.02593 -0.08777 -0.00340 33 1D 0 -0.00178 0.00710 -0.00204 -0.00189 0.00133 34 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 35 1D-1 0.00822 0.00404 0.00034 0.01273 -0.00116 36 1D+2 -0.00409 0.01051 0.00028 -0.00765 -0.00642 37 1D-2 -0.00227 0.00062 -0.00223 -0.00005 0.00124 38 12 O 1S 0.06567 -0.01843 -0.00140 0.40038 0.31356 39 1PX 0.00669 -0.00849 -0.00029 -0.03163 -0.03587 40 1PY 0.00565 -0.00715 0.00762 -0.14187 -0.15203 41 1PZ -0.01139 0.02217 -0.01043 -0.13658 -0.11193 42 13 O 1S 0.05730 -0.05195 -0.03163 0.41810 0.29716 43 1PX -0.03525 -0.04911 0.00434 -0.07434 -0.01827 44 1PY 0.03719 0.03396 -0.03252 0.25315 0.15713 45 1PZ 0.00898 0.05785 -0.01114 -0.02178 -0.04151 46 14 C 1S 0.36733 0.27442 -0.15002 0.12066 -0.20914 47 1PX -0.01725 0.09133 -0.02576 0.14434 -0.10424 48 1PY -0.00269 0.05759 -0.17513 0.07422 -0.11820 49 1PZ -0.00293 0.05005 0.04923 0.02348 -0.07165 50 15 H 1S 0.15467 0.19281 -0.06939 0.12469 -0.16433 51 16 H 1S 0.16779 0.13578 -0.17391 0.08556 -0.13452 52 17 C 1S -0.33198 0.31797 -0.16511 -0.09030 0.23977 53 1PX 0.02964 0.09544 -0.07803 -0.16665 0.10617 54 1PY 0.00325 0.02336 0.14304 -0.01670 0.00496 55 1PZ 0.01044 0.05889 -0.08026 -0.02336 0.13811 56 18 H 1S -0.13515 0.20959 -0.07439 -0.10494 0.18004 57 19 H 1S -0.14839 0.15595 -0.17931 -0.06043 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56409 -0.54223 1 1 C 1S -0.10236 -0.02698 0.20189 0.05867 0.02348 2 1PX -0.15136 0.08175 0.16006 -0.10868 -0.12593 3 1PY 0.05272 0.27297 -0.03035 0.07567 0.08715 4 1PZ -0.09876 -0.01190 0.05984 0.20839 -0.02666 5 2 C 1S -0.09191 -0.02704 -0.21226 -0.01089 0.06882 6 1PX -0.11652 0.17184 -0.10942 -0.11272 -0.09376 7 1PY -0.15447 -0.16606 -0.14003 0.01966 -0.13588 8 1PZ -0.02317 0.17011 -0.05934 0.21460 0.02855 9 3 H 1S -0.17608 0.10697 -0.24341 -0.02858 0.06257 10 4 C 1S -0.00624 0.07845 -0.18114 -0.00665 -0.00802 11 1PX -0.11172 -0.19922 -0.05130 -0.07875 0.04866 12 1PY 0.22491 -0.20041 0.18749 0.05296 -0.05417 13 1PZ -0.12769 -0.07265 -0.10221 0.08089 0.08924 14 5 C 1S -0.00555 0.08365 0.17285 0.01091 0.01845 15 1PX -0.00730 -0.23841 -0.00769 -0.08597 0.03997 16 1PY -0.27421 0.02789 0.20121 0.05557 0.01560 17 1PZ 0.07679 -0.16297 -0.07580 0.05891 0.05474 18 6 C 1S -0.03861 -0.03062 -0.19098 -0.01706 -0.01862 19 1PX 0.30361 0.01617 0.14040 -0.04006 -0.10123 20 1PY 0.00752 0.30611 -0.03170 0.03913 0.03074 21 1PZ 0.20131 -0.07347 0.09182 0.05561 -0.04723 22 7 C 1S -0.03723 -0.02565 0.18475 0.01434 -0.02110 23 1PX 0.25920 0.12183 -0.10281 -0.04046 -0.13818 24 1PY 0.22771 -0.24830 -0.12715 -0.01220 -0.11623 25 1PZ 0.11135 0.14845 -0.04246 0.07611 -0.02680 26 8 H 1S -0.18348 0.11600 0.24063 0.03704 -0.00023 27 9 H 1S -0.25332 0.02632 -0.21263 -0.00543 0.07161 28 10 H 1S -0.25524 0.03183 0.21008 0.02034 0.12009 29 11 S 1S 0.03075 -0.00737 0.01930 -0.00649 0.07334 30 1PX 0.00187 -0.06363 -0.04078 0.39720 0.22147 31 1PY -0.03504 0.00447 -0.02769 0.18227 -0.31001 32 1PZ 0.08729 0.08975 -0.00884 -0.21480 -0.00534 33 1D 0 0.00268 -0.00280 0.00172 0.01159 0.01564 34 1D+1 -0.00336 -0.00290 0.00068 -0.01495 -0.01173 35 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06066 36 1D+2 0.00076 0.00395 0.00910 -0.03261 -0.01034 37 1D-2 0.00188 -0.00698 0.00374 0.00079 0.02736 38 12 O 1S 0.00676 0.05620 -0.05065 0.08540 -0.25821 39 1PX 0.00312 -0.04409 -0.01651 0.29465 0.30349 40 1PY -0.02289 -0.05167 0.05081 0.00577 0.20703 41 1PZ 0.04024 0.00127 0.03794 -0.26850 0.35895 42 13 O 1S 0.01547 -0.02769 0.00334 -0.09499 0.27029 43 1PX -0.02270 -0.07673 -0.04016 0.45803 0.05685 44 1PY 0.06262 -0.00539 0.04551 -0.12529 0.48183 45 1PZ 0.09599 0.13694 0.01601 -0.15930 -0.00982 46 14 C 1S 0.06474 -0.05331 0.01704 0.04893 -0.03256 47 1PX 0.22168 0.17256 0.20524 -0.07223 0.13477 48 1PY 0.15025 -0.20810 0.29059 0.13084 -0.00042 49 1PZ 0.09531 0.21583 -0.00983 0.19787 0.06726 50 15 H 1S 0.19352 0.16452 0.10395 0.08814 0.09179 51 16 H 1S 0.07236 -0.22061 0.18058 0.03610 -0.04287 52 17 C 1S 0.06818 -0.05979 -0.02749 0.04055 -0.01652 53 1PX 0.25313 0.06645 -0.26008 -0.09833 0.07581 54 1PY 0.02631 0.32436 0.11959 0.11914 -0.06321 55 1PZ 0.14572 -0.02009 -0.21407 0.22724 0.09514 56 18 H 1S 0.18852 0.14149 -0.11893 0.11842 0.02537 57 19 H 1S 0.07796 -0.21219 -0.17337 -0.02490 0.06885 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S 0.03927 0.04621 -0.03069 0.01779 -0.04979 2 1PX -0.21367 -0.15744 0.19038 0.15523 -0.01937 3 1PY -0.03498 -0.03188 -0.13928 0.07411 -0.14783 4 1PZ -0.14800 -0.08094 0.08453 0.01856 0.20641 5 2 C 1S 0.02351 -0.04400 -0.02538 -0.00998 -0.05468 6 1PX -0.17804 0.17293 0.15884 -0.01763 -0.13877 7 1PY -0.12354 0.06532 0.24165 -0.02065 0.22700 8 1PZ -0.05121 0.06958 0.03760 -0.13010 0.01360 9 3 H 1S 0.02150 -0.29552 -0.05240 0.08176 0.12642 10 4 C 1S 0.02374 0.05970 -0.02715 0.05494 0.06997 11 1PX 0.18492 -0.11667 -0.03913 -0.06135 0.08347 12 1PY 0.06871 0.40584 0.02041 -0.12808 -0.03330 13 1PZ 0.10017 -0.17738 -0.07197 -0.05223 0.21987 14 5 C 1S 0.01950 -0.06580 0.01681 -0.06879 0.04241 15 1PX 0.14717 -0.06069 -0.08301 0.07912 0.08197 16 1PY 0.17213 0.40631 -0.01145 -0.10194 0.18461 17 1PZ 0.06752 -0.17327 -0.05850 0.00141 0.14735 18 6 C 1S -0.03619 -0.03056 0.01380 0.05907 0.02614 19 1PX -0.20459 -0.23925 0.18039 -0.03963 -0.03060 20 1PY -0.11148 -0.06661 -0.04204 0.00151 -0.28754 21 1PZ -0.09224 -0.14963 0.11780 -0.08939 0.20259 22 7 C 1S -0.02189 0.03191 0.05398 -0.04948 0.00715 23 1PX -0.17882 0.23992 0.09814 0.12996 -0.09940 24 1PY -0.04142 0.11247 0.13240 0.02536 0.33999 25 1PZ -0.10199 0.12752 0.00212 0.02963 -0.01304 26 8 H 1S 0.09205 0.29313 0.02063 -0.10807 0.09909 27 9 H 1S 0.13016 0.17890 -0.15485 0.09504 -0.07937 28 10 H 1S 0.11434 -0.17795 -0.09180 -0.11129 -0.13537 29 11 S 1S 0.07597 -0.00166 0.08336 0.05286 -0.02534 30 1PX 0.04415 0.00842 0.24936 0.12826 -0.11599 31 1PY 0.07905 -0.05550 -0.06365 -0.05514 -0.05338 32 1PZ 0.34105 -0.00649 0.24271 0.13862 -0.02363 33 1D 0 -0.04885 0.00612 -0.04648 -0.01243 0.00824 34 1D+1 -0.01744 0.00049 -0.03381 -0.02082 0.01474 35 1D-1 0.01020 0.00270 0.02953 0.00885 0.02578 36 1D+2 -0.04063 0.00251 -0.05450 -0.01555 0.00856 37 1D-2 -0.00595 0.00169 0.00109 0.00291 0.00701 38 12 O 1S 0.20918 -0.04079 0.06787 0.02784 -0.06068 39 1PX -0.03622 0.03001 0.24960 0.14113 -0.10616 40 1PY -0.37222 0.03587 -0.27038 -0.14079 0.12730 41 1PZ 0.02258 0.05644 0.17374 0.10470 0.08077 42 13 O 1S -0.08580 0.05091 0.05641 0.05401 0.03584 43 1PX 0.12493 -0.02928 0.23414 0.11571 -0.12698 44 1PY -0.12764 0.06867 0.09110 0.10271 0.05874 45 1PZ 0.40033 -0.05079 0.28488 0.05774 0.02346 46 14 C 1S -0.02746 -0.02142 0.01517 -0.03226 -0.04344 47 1PX 0.13831 -0.10996 -0.10617 -0.15889 0.01839 48 1PY 0.10650 -0.08597 -0.26430 0.25780 -0.12925 49 1PZ 0.09403 -0.08813 0.07905 -0.37966 0.16315 50 15 H 1S 0.12430 -0.11246 -0.01210 -0.27504 0.09283 51 16 H 1S 0.01220 -0.01753 -0.18789 0.29810 -0.17240 52 17 C 1S -0.06368 0.02049 -0.01736 0.02974 -0.02586 53 1PX 0.20495 0.13077 -0.18683 -0.00432 -0.06031 54 1PY 0.00240 0.02106 -0.13436 0.43033 0.39002 55 1PZ 0.02515 0.09370 -0.20414 -0.08182 0.05960 56 18 H 1S 0.07331 0.09719 -0.20749 0.17884 0.18929 57 19 H 1S 0.00478 0.02792 0.00590 -0.28417 -0.27253 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S 0.02288 -0.05793 -0.00768 0.00236 0.01046 2 1PX -0.08803 0.26409 0.00384 0.03819 -0.01315 3 1PY 0.08959 0.09186 -0.01510 0.34542 0.09014 4 1PZ 0.21228 0.04256 0.10918 -0.05560 -0.02375 5 2 C 1S 0.02277 0.06337 0.00116 0.01130 0.01116 6 1PX -0.14886 -0.27713 -0.01800 0.11976 0.10692 7 1PY 0.06823 -0.04899 -0.01519 -0.28997 -0.06181 8 1PZ 0.27284 -0.08625 -0.15355 0.15399 0.04625 9 3 H 1S -0.06660 0.01354 -0.04376 0.24686 0.05698 10 4 C 1S -0.02775 -0.00490 -0.00714 -0.01802 -0.00694 11 1PX -0.25208 -0.22494 -0.18181 -0.06706 -0.02085 12 1PY 0.09017 -0.15400 0.06959 -0.30205 -0.05375 13 1PZ 0.17329 -0.21052 0.14173 0.10408 0.06672 14 5 C 1S -0.03335 0.00306 0.00503 -0.01065 -0.01873 15 1PX -0.22456 0.26392 0.03541 -0.10733 -0.08857 16 1PY -0.01658 0.07987 -0.01508 0.25276 0.05090 17 1PZ 0.25868 0.18733 0.11833 -0.09241 -0.05116 18 6 C 1S 0.00547 0.02910 0.00093 0.01795 0.00650 19 1PX -0.19347 -0.25700 -0.15979 0.03875 0.02851 20 1PY 0.20746 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0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.645444 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101377 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852583 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529701 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826679 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826415 Mulliken charges: 1 1 C 0.191628 2 C -0.142023 3 H 0.161782 4 C -0.243050 5 C -0.079241 6 C -0.209086 7 C -0.058272 8 H 0.143511 9 H 0.153604 10 H 0.142543 11 S 1.191560 12 O -0.621882 13 O -0.645444 14 C -0.101377 15 H 0.151127 16 H 0.147417 17 C -0.529701 18 H 0.173321 19 H 0.173585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191628 2 C -0.142023 4 C -0.081268 5 C 0.064270 6 C -0.055482 7 C 0.084270 11 S 1.191560 12 O -0.621882 13 O -0.645444 14 C 0.197166 17 C -0.182795 APT charges: 1 1 C 0.191628 2 C -0.142023 3 H 0.161782 4 C -0.243050 5 C -0.079241 6 C -0.209086 7 C -0.058272 8 H 0.143511 9 H 0.153604 10 H 0.142543 11 S 1.191560 12 O -0.621882 13 O -0.645444 14 C -0.101377 15 H 0.151127 16 H 0.147417 17 C -0.529701 18 H 0.173321 19 H 0.173585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.191628 2 C -0.142023 4 C -0.081268 5 C 0.064270 6 C -0.055482 7 C 0.084270 11 S 1.191560 12 O -0.621882 13 O -0.645444 14 C 0.197166 17 C -0.182795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4332 Y= 1.3982 Z= 2.4961 Tot= 2.8936 N-N= 3.410597112465D+02 E-N=-6.106999021773D+02 KE=-3.438841833853D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166864 -0.910222 2 O -1.097428 -1.073386 3 O -1.081529 -0.901415 4 O -1.015889 -1.014805 5 O -0.989758 -1.004419 6 O -0.902926 -0.910534 7 O -0.846316 -0.860950 8 O -0.773031 -0.778209 9 O -0.746399 -0.663216 10 O -0.713353 -0.678550 11 O -0.632996 -0.623531 12 O -0.610598 -0.581170 13 O -0.591264 -0.608788 14 O -0.564090 -0.457033 15 O -0.542233 -0.411840 16 O -0.534576 -0.438539 17 O -0.527139 -0.524050 18 O -0.517153 -0.439455 19 O -0.510290 -0.510862 20 O -0.496217 -0.483946 21 O -0.478657 -0.444147 22 O -0.454124 -0.442658 23 O -0.439609 -0.332762 24 O -0.433486 -0.429660 25 O -0.424431 -0.287669 26 O -0.399848 -0.381531 27 O -0.378267 -0.372102 28 O -0.341875 -0.293101 29 O -0.310614 -0.335659 30 V -0.035462 -0.293181 31 V -0.008149 -0.172465 32 V 0.022678 -0.138745 33 V 0.031837 -0.272292 34 V 0.045123 -0.197325 35 V 0.093213 -0.224213 36 V 0.104178 -0.046752 37 V 0.140933 -0.216694 38 V 0.143117 -0.210915 39 V 0.158670 -0.229711 40 V 0.169290 -0.198194 41 V 0.181692 -0.213896 42 V 0.187312 -0.207642 43 V 0.193704 -0.211950 44 V 0.206816 -0.223412 45 V 0.208172 -0.236801 46 V 0.212827 -0.253386 47 V 0.214349 -0.248292 48 V 0.214707 -0.242247 49 V 0.223196 -0.221078 50 V 0.224983 -0.220793 51 V 0.226762 -0.233535 52 V 0.233142 -0.242264 53 V 0.284544 -0.064573 54 V 0.293984 -0.120913 55 V 0.300025 -0.096029 56 V 0.305173 -0.103159 57 V 0.335954 -0.038817 Total kinetic energy from orbitals=-3.438841833853D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.487 5.277 124.256 19.023 1.588 50.923 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 0.000021527 -0.000003374 -0.000007586 2 6 -0.000003623 0.000008253 0.000000729 3 1 -0.000000065 0.000000298 0.000000412 4 6 -0.000000569 -0.000002855 -0.000003807 5 6 -0.000000208 -0.000002936 -0.000002787 6 6 0.000001078 0.000001927 -0.000000346 7 6 -0.000000292 -0.000000748 0.000001308 8 1 0.000000068 0.000000251 0.000000116 9 1 -0.000000132 -0.000000180 -0.000000053 10 1 -0.000000002 0.000000176 -0.000000247 11 16 -0.000023765 -0.000010759 0.000019372 12 8 0.000001576 0.000004432 0.000007690 13 8 -0.000013562 0.000002822 0.000009094 14 6 0.000008641 -0.000005082 -0.000003359 15 1 0.000002186 -0.000001560 -0.000002403 16 1 0.000000576 0.000000081 0.000001362 17 6 -0.000014440 0.000005414 0.000010031 18 1 0.000010273 -0.000002184 -0.000014810 19 1 0.000010732 0.000006024 -0.000014716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023765 RMS 0.000007535 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 0.2659 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 -0.531305 -0.325876 0.897314 2 6 0 -0.802388 1.003816 0.370037 3 1 0 -1.257235 -2.383487 0.959770 4 6 0 -1.469174 -1.391494 0.562167 5 6 0 -1.974372 1.182904 -0.477688 6 6 0 -2.819872 0.158618 -0.745989 7 6 0 -2.557989 -1.159991 -0.211044 8 1 0 -2.148190 2.181204 -0.880128 9 1 0 -3.703112 0.291130 -1.366897 10 1 0 -3.261966 -1.955691 -0.455450 11 16 0 2.019469 -0.269721 -0.262539 12 8 0 1.773632 -1.369856 -1.138351 13 8 0 1.710217 1.146731 -0.420874 14 6 0 0.105088 2.022019 0.533185 15 1 0 0.842589 2.051039 1.328926 16 1 0 0.040284 2.945022 -0.030944 17 6 0 0.648145 -0.612166 1.552345 18 1 0 1.201588 0.135891 2.108700 19 1 0 0.875964 -1.619546 1.878007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455880 0.000000 3 H 2.182806 3.468212 0.000000 4 C 1.458583 2.493797 1.089521 0.000000 5 C 2.499898 1.457482 3.911485 2.822064 0.000000 6 C 2.858797 2.455629 3.437113 2.436905 1.354997 7 C 2.455942 2.846374 2.135348 1.355348 2.429169 8 H 3.472617 2.181820 5.001543 3.912218 1.090310 9 H 3.945593 3.455294 4.306886 3.397498 2.138807 10 H 3.455833 3.935687 2.490944 2.137280 3.392517 11 S 2.802652 3.159893 4.086421 3.756213 4.255252 12 O 3.247547 3.813848 3.823050 3.661696 4.582640 13 O 2.988412 2.638020 4.813979 4.185389 3.685204 14 C 2.459715 1.373634 4.631024 3.759151 2.459702 15 H 2.779136 2.173038 4.920423 4.217013 3.457279 16 H 3.447774 2.153872 5.572978 4.629861 2.713574 17 C 1.379178 2.472509 2.668183 2.463909 3.771062 18 H 2.164163 2.791445 3.703122 3.443491 4.227571 19 H 2.148429 3.460183 2.444852 2.698724 4.639767 6 7 8 9 10 6 C 0.000000 7 C 1.446885 0.000000 8 H 2.135417 3.432083 0.000000 9 H 1.087749 2.180150 2.495417 0.000000 10 H 2.179486 1.090164 4.305200 2.464457 0.000000 11 S 4.882255 4.663513 4.874201 5.855091 5.547366 12 O 4.857001 4.434735 5.296924 5.727637 5.115350 13 O 4.647986 4.856189 4.020989 5.561577 5.860787 14 C 3.696478 4.215572 2.664593 4.594418 5.304397 15 H 4.615209 4.924038 3.720433 5.570291 6.007100 16 H 4.056579 4.861542 2.468593 4.779219 5.924698 17 C 4.231264 3.699858 4.641049 5.317082 4.596224 18 H 4.931724 4.603796 4.933296 6.013314 5.556338 19 H 4.868924 4.045659 5.585563 5.928576 4.762402 11 12 13 14 15 11 S 0.000000 12 O 1.427508 0.000000 13 O 1.458439 2.617634 0.000000 14 C 3.090324 4.133145 2.062230 0.000000 15 H 3.050202 4.319354 2.152289 1.085335 0.000000 16 H 3.782246 4.780065 2.484868 1.083686 1.814427 17 C 2.300348 3.013414 2.848738 2.876201 2.679624 18 H 2.540910 3.624617 2.771145 2.691104 2.098743 19 H 2.776971 3.156988 3.692306 3.957751 3.711576 16 17 18 19 16 H 0.000000 17 C 3.940798 0.000000 18 H 3.717246 1.084166 0.000000 19 H 5.017742 1.082946 1.800224 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): 1.6663819 0.8140354 0.6909563 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 341.4255142851 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.078145 0.017437 0.037569 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.558085259416E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.96D-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 -0.000330142 0.000144380 -0.000572309 2 6 -0.000163091 -0.000765762 -0.000285996 3 1 0.000001980 0.000008572 0.000005393 4 6 0.000201106 0.000170219 0.000186219 5 6 0.000407981 0.000040660 0.000197109 6 6 -0.000025245 -0.000188832 0.000126238 7 6 -0.000147801 0.000235540 -0.000060548 8 1 0.000023042 -0.000003498 0.000007413 9 1 0.000003156 0.000014268 0.000013761 10 1 0.000001648 0.000005719 0.000007383 11 16 -0.001227646 -0.000239139 0.001964696 12 8 -0.000259873 0.000305818 0.000132859 13 8 -0.002429928 0.001280855 0.001148361 14 6 0.002420363 -0.000876621 -0.001286952 15 1 -0.000185572 0.000062419 0.000004429 16 1 0.000157760 -0.000119926 -0.000118157 17 6 0.001587802 0.000019287 -0.001410599 18 1 -0.000087088 -0.000091515 0.000028515 19 1 0.000051549 -0.000002443 -0.000087815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429928 RMS 0.000713005 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 = 0.000003050 at pt 43 Maximum DWI gradient std dev = 0.070760003 at pt 42 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.26575 # 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 -0.532092 -0.325288 0.893726 2 6 0 -0.801585 0.999434 0.367876 3 1 0 -1.256984 -2.382338 0.960469 4 6 0 -1.468391 -1.390210 0.563182 5 6 0 -1.971900 1.182715 -0.476427 6 6 0 -2.819828 0.157991 -0.745009 7 6 0 -2.558629 -1.158632 -0.211092 8 1 0 -2.145966 2.180917 -0.878793 9 1 0 -3.702946 0.292775 -1.365481 10 1 0 -3.261800 -1.955373 -0.454661 11 16 0 2.015333 -0.269565 -0.256134 12 8 0 1.771911 -1.367980 -1.137596 13 8 0 1.694566 1.153338 -0.412992 14 6 0 0.123069 2.012893 0.521475 15 1 0 0.837610 2.052991 1.338200 16 1 0 0.060977 2.932398 -0.049409 17 6 0 0.659876 -0.611923 1.538918 18 1 0 1.197992 0.133712 2.113731 19 1 0 0.882336 -1.619915 1.867195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450529 0.000000 3 H 2.182058 3.463371 0.000000 4 C 1.456014 2.488609 1.089426 0.000000 5 C 2.494883 1.454674 3.909652 2.820329 0.000000 6 C 2.855302 2.453537 3.435755 2.436118 1.356900 7 C 2.453964 2.842474 2.136421 1.357110 2.428283 8 H 3.468066 2.181157 4.999647 3.910416 1.090231 9 H 3.942123 3.452794 4.306856 3.397854 2.139844 10 H 3.453495 3.931934 2.490819 2.138159 3.392921 11 S 2.795472 3.151948 4.080685 3.750128 4.249197 12 O 3.243749 3.807095 3.821649 3.659604 4.578134 13 O 2.975207 2.619964 4.806147 4.174548 3.667132 14 C 2.456603 1.380462 4.627669 3.757073 2.464528 15 H 2.780262 2.176804 4.919568 4.215915 3.455952 16 H 3.442928 2.157427 5.568060 4.625925 2.715939 17 C 1.385359 2.470563 2.672699 2.467248 3.769428 18 H 2.166168 2.792095 3.699652 3.440370 4.225819 19 H 2.150420 3.456087 2.445430 2.697987 4.636158 6 7 8 9 10 6 C 0.000000 7 C 1.444572 0.000000 8 H 2.136403 3.430554 0.000000 9 H 1.087681 2.179141 2.495222 0.000000 10 H 2.178520 1.090216 4.305098 2.465435 0.000000 11 S 4.878584 4.659785 4.869187 5.851973 5.543419 12 O 4.854563 4.433488 5.292581 5.725740 5.113675 13 O 4.634728 4.845166 4.002821 5.548057 5.850759 14 C 3.702065 4.217432 2.671610 4.599761 5.306346 15 H 4.616020 4.924355 3.719295 5.570001 6.007204 16 H 4.059585 4.860556 2.474510 4.781922 5.924135 17 C 4.232898 3.704079 4.638753 5.318668 4.599864 18 H 4.931112 4.602951 4.932373 6.012438 5.554336 19 H 4.867297 4.046270 5.581880 5.927342 4.762080 11 12 13 14 15 11 S 0.000000 12 O 1.429246 0.000000 13 O 1.467021 2.624515 0.000000 14 C 3.065119 4.111143 2.020313 0.000000 15 H 3.053392 4.324989 2.147190 1.085918 0.000000 16 H 3.756968 4.754440 2.442511 1.084091 1.817133 17 C 2.275233 2.995324 2.827841 2.865836 2.678367 18 H 2.539082 3.627063 2.769576 2.687389 2.101180 19 H 2.759648 3.143817 3.681020 3.947752 3.711075 16 17 18 19 16 H 0.000000 17 C 3.929844 0.000000 18 H 3.715457 1.084413 0.000000 19 H 5.007151 1.083190 1.798784 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): 1.6746463 0.8171591 0.6928544 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 341.7598035248 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000223 -0.000117 -0.000112 Rot= 1.000000 0.000020 -0.000002 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.620657707901E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-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 -0.000603873 0.000241480 -0.001202132 2 6 -0.000142269 -0.001575176 -0.000676613 3 1 0.000006105 0.000023876 0.000013498 4 6 0.000361997 0.000409565 0.000395617 5 6 0.000833551 0.000042900 0.000469476 6 6 -0.000043937 -0.000358294 0.000292471 7 6 -0.000290771 0.000485799 -0.000111308 8 1 0.000051625 -0.000007569 0.000027589 9 1 0.000005799 0.000036309 0.000029636 10 1 0.000007069 0.000008678 0.000014867 11 16 -0.002941446 -0.000328974 0.004757527 12 8 -0.000644528 0.000666951 0.000284229 13 8 -0.005993669 0.003004027 0.002961719 14 6 0.005661336 -0.002426100 -0.003257478 15 1 -0.000305727 0.000101427 0.000108125 16 1 0.000436798 -0.000272613 -0.000374910 17 6 0.003649547 0.000090046 -0.003628571 18 1 -0.000169751 -0.000133660 0.000110787 19 1 0.000122144 -0.000008672 -0.000214529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005993669 RMS 0.001719310 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 = 0.000004367 at pt 68 Maximum DWI gradient std dev = 0.039727786 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.53145 # 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 -0.533524 -0.324578 0.890007 2 6 0 -0.801368 0.994718 0.365720 3 1 0 -1.256664 -2.381219 0.960986 4 6 0 -1.467538 -1.388835 0.564339 5 6 0 -1.969470 1.182632 -0.474898 6 6 0 -2.819895 0.157060 -0.744040 7 6 0 -2.559424 -1.157172 -0.211330 8 1 0 -2.143919 2.180573 -0.877497 9 1 0 -3.702656 0.294286 -1.364382 10 1 0 -3.261460 -1.955211 -0.454141 11 16 0 2.011585 -0.269803 -0.249998 12 8 0 1.770225 -1.366495 -1.136990 13 8 0 1.679060 1.160982 -0.405149 14 6 0 0.141691 2.003839 0.509785 15 1 0 0.830865 2.056357 1.348138 16 1 0 0.079687 2.920827 -0.066105 17 6 0 0.671687 -0.611516 1.525964 18 1 0 1.193024 0.131232 2.120104 19 1 0 0.887355 -1.620029 1.858100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444701 0.000000 3 H 2.181225 3.458120 0.000000 4 C 1.452957 2.482853 1.089322 0.000000 5 C 2.489295 1.451348 3.907798 2.818580 0.000000 6 C 2.851242 2.451059 3.434191 2.435266 1.359212 7 C 2.451617 2.838024 2.137709 1.359245 2.427384 8 H 3.463123 2.180432 4.997718 3.908588 1.090140 9 H 3.938104 3.449830 4.306801 3.398325 2.141092 10 H 3.450700 3.927634 2.490636 2.139215 3.393483 11 S 2.789299 3.144969 4.075048 3.744285 4.243695 12 O 3.240612 3.800863 3.820108 3.657612 4.574028 13 O 2.963079 2.602768 4.799165 4.164438 3.649261 14 C 2.453978 1.388683 4.624685 3.755373 2.470017 15 H 2.782138 2.180919 4.919324 4.215014 3.453800 16 H 3.438435 2.161626 5.563492 4.622181 2.717992 17 C 1.392590 2.469017 2.677608 2.470876 3.768040 18 H 2.168379 2.793040 3.695529 3.436509 4.223842 19 H 2.152741 3.451940 2.445617 2.696810 4.632411 6 7 8 9 10 6 C 0.000000 7 C 1.441815 0.000000 8 H 2.137606 3.428843 0.000000 9 H 1.087622 2.177897 2.494955 0.000000 10 H 2.177317 1.090265 4.304978 2.466461 0.000000 11 S 4.875396 4.656505 4.864804 5.849154 5.539610 12 O 4.852302 4.432440 5.288625 5.723839 5.111822 13 O 4.622045 4.834888 3.984701 5.534813 5.841386 14 C 3.708593 4.219955 2.679515 4.605875 5.308923 15 H 4.616556 4.924710 3.717287 5.569154 6.007329 16 H 4.062706 4.859637 2.480072 4.784388 5.923646 17 C 4.234946 3.708909 4.636812 5.320663 4.603908 18 H 4.930264 4.601786 4.931592 6.011315 5.551793 19 H 4.865478 4.046858 5.578233 5.925976 4.761456 11 12 13 14 15 11 S 0.000000 12 O 1.430993 0.000000 13 O 1.477089 2.632877 0.000000 14 C 3.040267 4.089393 1.977628 0.000000 15 H 3.059274 4.332917 2.143629 1.086533 0.000000 16 H 3.734457 4.731368 2.402082 1.084602 1.819797 17 C 2.250808 2.977936 2.808157 2.855450 2.678527 18 H 2.539341 3.631116 2.770111 2.684229 2.105515 19 H 2.744282 3.132779 3.671936 3.937815 3.712016 16 17 18 19 16 H 0.000000 17 C 3.919515 0.000000 18 H 3.714952 1.084652 0.000000 19 H 4.997426 1.083478 1.796940 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): 1.6823637 0.8200908 0.6945861 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 342.0673190906 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000158 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.746968639487E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-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 -0.001080521 0.000372970 -0.002078196 2 6 -0.000248395 -0.002681932 -0.001199916 3 1 0.000014362 0.000045173 0.000019181 4 6 0.000580753 0.000761228 0.000705537 5 6 0.001371290 0.000058664 0.000919131 6 6 -0.000096074 -0.000665632 0.000511817 7 6 -0.000527881 0.000843462 -0.000225372 8 1 0.000087019 -0.000015557 0.000053705 9 1 0.000014144 0.000062287 0.000040319 10 1 0.000019629 0.000007971 0.000017488 11 16 -0.004962538 -0.000783354 0.008362384 12 8 -0.001156950 0.000961537 0.000423837 13 8 -0.010809457 0.005816479 0.005442109 14 6 0.010235468 -0.004579871 -0.005974178 15 1 -0.000488175 0.000189703 0.000279306 16 1 0.000760142 -0.000468362 -0.000661771 17 6 0.006383303 0.000266553 -0.006514002 18 1 -0.000293501 -0.000189566 0.000243555 19 1 0.000197381 -0.000001751 -0.000364934 ------------------------------------------------------------------- Cartesian Forces: Max 0.010809457 RMS 0.003091484 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017387187 at pt 11 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 0.79719 # 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 -0.535460 -0.323872 0.886183 2 6 0 -0.801667 0.989821 0.363519 3 1 0 -1.256310 -2.380161 0.961343 4 6 0 -1.466599 -1.387401 0.565615 5 6 0 -1.967078 1.182669 -0.473142 6 6 0 -2.820057 0.155857 -0.743081 7 6 0 -2.560366 -1.155627 -0.211728 8 1 0 -2.142037 2.180197 -0.876268 9 1 0 -3.702249 0.295673 -1.363584 10 1 0 -3.260979 -1.955180 -0.453837 11 16 0 2.008170 -0.270396 -0.244105 12 8 0 1.768573 -1.365332 -1.136480 13 8 0 1.663686 1.169519 -0.397347 14 6 0 0.160842 1.994884 0.498151 15 1 0 0.822702 2.060839 1.358174 16 1 0 0.096584 2.910328 -0.081085 17 6 0 0.683486 -0.610981 1.513512 18 1 0 1.187177 0.128508 2.127125 19 1 0 0.891498 -1.619958 1.850189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438692 0.000000 3 H 2.180275 3.452662 0.000000 4 C 1.449441 2.476724 1.089217 0.000000 5 C 2.483337 1.447541 3.905982 2.816870 0.000000 6 C 2.846757 2.448257 3.432456 2.434375 1.361904 7 C 2.448973 2.833175 2.139191 1.361729 2.426511 8 H 3.457989 2.179601 4.995818 3.906789 1.090039 9 H 3.933681 3.446463 4.306738 3.398923 2.142538 10 H 3.447503 3.922923 2.490390 2.140433 3.394208 11 S 2.783965 3.138875 4.069526 3.738631 4.238685 12 O 3.237957 3.795112 3.818463 3.655673 4.570274 13 O 2.951932 2.586343 4.792978 4.154975 3.631578 14 C 2.451945 1.398106 4.622108 3.754060 2.476115 15 H 2.784641 2.185175 4.919578 4.214192 3.450764 16 H 3.434405 2.166304 5.559339 4.618683 2.719782 17 C 1.400643 2.467940 2.682852 2.474712 3.766890 18 H 2.170728 2.794220 3.690948 3.432029 4.221607 19 H 2.155308 3.447889 2.445615 2.695335 4.628611 6 7 8 9 10 6 C 0.000000 7 C 1.438668 0.000000 8 H 2.139019 3.427001 0.000000 9 H 1.087582 2.176452 2.494628 0.000000 10 H 2.175903 1.090303 4.304861 2.467529 0.000000 11 S 4.872622 4.653622 4.860994 5.846585 5.535920 12 O 4.850186 4.431574 5.285013 5.721923 5.109825 13 O 4.609880 4.825285 3.966657 5.521819 5.832603 14 C 3.715971 4.223106 2.688238 4.612683 5.312076 15 H 4.616701 4.924977 3.714385 5.567671 6.007349 16 H 4.065974 4.858852 2.485323 4.786685 5.923288 17 C 4.237342 3.714251 4.635224 5.323004 4.608268 18 H 4.929174 4.600360 4.930869 6.009949 5.548803 19 H 4.863559 4.047526 5.574682 5.924567 4.760669 11 12 13 14 15 11 S 0.000000 12 O 1.432698 0.000000 13 O 1.488458 2.642496 0.000000 14 C 3.015801 4.067907 1.934343 0.000000 15 H 3.067130 4.342420 2.140924 1.087221 0.000000 16 H 3.714531 4.710697 2.363524 1.085210 1.822181 17 C 2.227106 2.961235 2.789687 2.845109 2.679950 18 H 2.540843 3.636028 2.771953 2.681470 2.111405 19 H 2.730263 3.123185 3.664542 3.927970 3.714172 16 17 18 19 16 H 0.000000 17 C 3.909835 0.000000 18 H 3.715388 1.084929 0.000000 19 H 4.988506 1.083815 1.794785 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): 1.6895620 0.8228520 0.6961620 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 342.3520861652 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.955936117902E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-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 -0.001802252 0.000463346 -0.003174004 2 6 -0.000521806 -0.004036145 -0.001894301 3 1 0.000024811 0.000068361 0.000020380 4 6 0.000871180 0.001203366 0.001130175 5 6 0.002010363 0.000127519 0.001549632 6 6 -0.000189378 -0.001137933 0.000787184 7 6 -0.000877425 0.001315894 -0.000411447 8 1 0.000126819 -0.000026885 0.000081413 9 1 0.000029221 0.000091176 0.000043617 10 1 0.000039535 0.000002896 0.000014802 11 16 -0.007110940 -0.001745007 0.012617593 12 8 -0.001787685 0.001162693 0.000543880 13 8 -0.016729205 0.009833650 0.008473302 14 6 0.016072223 -0.007241099 -0.009349511 15 1 -0.000751271 0.000340677 0.000497818 16 1 0.001091967 -0.000677014 -0.000950246 17 6 0.009705815 0.000508986 -0.009896010 18 1 -0.000465909 -0.000262264 0.000430507 19 1 0.000263938 0.000007784 -0.000514785 ------------------------------------------------------------------- Cartesian Forces: Max 0.016729205 RMS 0.004792466 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 = 0.000003859 at pt 69 Maximum DWI gradient std dev = 0.009310334 at pt 15 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.06295 # 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 -0.537715 -0.323313 0.882325 2 6 0 -0.802324 0.984922 0.361214 3 1 0 -1.255961 -2.379190 0.961571 4 6 0 -1.465594 -1.385944 0.566989 5 6 0 -1.964723 1.182826 -0.471211 6 6 0 -2.820295 0.154444 -0.742120 7 6 0 -2.561439 -1.154023 -0.212238 8 1 0 -2.140286 2.179809 -0.875126 9 1 0 -3.701743 0.296970 -1.363040 10 1 0 -3.260389 -1.955251 -0.453698 11 16 0 2.005034 -0.271284 -0.238397 12 8 0 1.766934 -1.364408 -1.136038 13 8 0 1.648406 1.178826 -0.389592 14 6 0 0.180392 1.985977 0.486555 15 1 0 0.813387 2.066199 1.367844 16 1 0 0.111908 2.900779 -0.094547 17 6 0 0.695166 -0.610377 1.501519 18 1 0 1.180796 0.125558 2.134338 19 1 0 0.895063 -1.619804 1.843074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432849 0.000000 3 H 2.179171 3.447240 0.000000 4 C 1.445538 2.470481 1.089118 0.000000 5 C 2.477270 1.443353 3.904249 2.815238 0.000000 6 C 2.842050 2.445250 3.430598 2.433470 1.364904 7 C 2.446141 2.828148 2.140825 1.364499 2.425695 8 H 3.452896 2.178631 4.993992 3.905061 1.089929 9 H 3.929057 3.442813 4.306680 3.399643 2.144140 10 H 3.444000 3.918008 2.490068 2.141775 3.395082 11 S 2.779262 3.133504 4.064146 3.733146 4.234101 12 O 3.235595 3.789750 3.816758 3.653766 4.566800 13 O 2.941652 2.570483 4.787533 4.146093 3.614053 14 C 2.450537 1.408386 4.619895 3.753077 2.482717 15 H 2.787646 2.189289 4.920238 4.213361 3.446791 16 H 3.430898 2.171185 5.555585 4.615424 2.721330 17 C 1.409185 2.467337 2.688335 2.478656 3.765933 18 H 2.173086 2.795575 3.686046 3.427040 4.219122 19 H 2.157957 3.444071 2.445531 2.693656 4.624827 6 7 8 9 10 6 C 0.000000 7 C 1.435224 0.000000 8 H 2.140609 3.425088 0.000000 9 H 1.087568 2.174861 2.494252 0.000000 10 H 2.174324 1.090321 4.304760 2.468643 0.000000 11 S 4.870194 4.651085 4.857670 5.844231 5.532340 12 O 4.848171 4.430856 5.281659 5.719977 5.107706 13 O 4.598143 4.816267 3.948657 5.509025 5.824330 14 C 3.724013 4.226765 2.697645 4.620034 5.315668 15 H 4.616319 4.925032 3.710526 5.565456 6.007139 16 H 4.069339 4.858194 2.490276 4.788823 5.923040 17 C 4.239969 3.719945 4.633937 5.325578 4.612806 18 H 4.927837 4.598703 4.930153 6.008346 5.545432 19 H 4.861591 4.048291 5.571267 5.923159 4.759776 11 12 13 14 15 11 S 0.000000 12 O 1.434355 0.000000 13 O 1.500954 2.653163 0.000000 14 C 2.991672 4.046605 1.890553 0.000000 15 H 3.076338 4.352900 2.138520 1.088021 0.000000 16 H 3.696837 4.692083 2.326585 1.085925 1.824058 17 C 2.204098 2.945159 2.772402 2.834819 2.682518 18 H 2.542975 3.641280 2.774573 2.679022 2.118629 19 H 2.717179 3.114562 3.658504 3.918234 3.717409 16 17 18 19 16 H 0.000000 17 C 3.900748 0.000000 18 H 3.716491 1.085309 0.000000 19 H 4.980299 1.084233 1.792419 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): 1.6962926 0.8254725 0.6976011 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 342.6191050367 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.126146913750E-01 A.U. after 17 cycles NFock= 16 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -0.002624031 0.000383775 -0.004356080 2 6 -0.000880015 -0.005400800 -0.002766561 3 1 0.000032859 0.000088355 0.000017674 4 6 0.001202434 0.001670290 0.001635292 5 6 0.002685328 0.000266299 0.002297191 6 6 -0.000315426 -0.001717921 0.001103557 7 6 -0.001316859 0.001849533 -0.000637805 8 1 0.000166791 -0.000038757 0.000106925 9 1 0.000050058 0.000121438 0.000039645 10 1 0.000064197 -0.000006219 0.000007788 11 16 -0.009196479 -0.003127444 0.017183465 12 8 -0.002496553 0.001306992 0.000659843 13 8 -0.023237276 0.014717619 0.011774529 14 6 0.022627216 -0.010203501 -0.013090678 15 1 -0.001070095 0.000535798 0.000705277 16 1 0.001398618 -0.000872640 -0.001209365 17 6 0.013237120 0.000762296 -0.013426722 18 1 -0.000657463 -0.000350250 0.000622244 19 1 0.000329576 0.000015138 -0.000666219 ------------------------------------------------------------------- Cartesian Forces: Max 0.023237276 RMS 0.006671953 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 = 0.000001563 at pt 71 Maximum DWI gradient std dev = 0.005942257 at pt 12 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.32873 # 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 -0.540069 -0.323028 0.878505 2 6 0 -0.803137 0.980209 0.358748 3 1 0 -1.255661 -2.378324 0.961707 4 6 0 -1.464560 -1.384500 0.568436 5 6 0 -1.962421 1.183091 -0.469158 6 6 0 -2.820585 0.152903 -0.741145 7 6 0 -2.562615 -1.152394 -0.212808 8 1 0 -2.138631 2.179430 -0.874067 9 1 0 -3.701155 0.298215 -1.362691 10 1 0 -3.259720 -1.955399 -0.453672 11 16 0 2.002108 -0.272394 -0.232798 12 8 0 1.765287 -1.363629 -1.135632 13 8 0 1.633166 1.188762 -0.381873 14 6 0 0.200206 1.977015 0.474952 15 1 0 0.803231 2.072163 1.376716 16 1 0 0.125962 2.891988 -0.106754 17 6 0 0.706631 -0.609750 1.489886 18 1 0 1.174236 0.122410 2.141298 19 1 0 0.898365 -1.619653 1.836347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427508 0.000000 3 H 2.177897 3.442104 0.000000 4 C 1.441370 2.464406 1.089030 0.000000 5 C 2.471370 1.438932 3.902634 2.813714 0.000000 6 C 2.837345 2.442191 3.428673 2.432574 1.368105 7 C 2.443257 2.823196 2.142549 1.367458 2.424962 8 H 3.448072 2.177500 4.992276 3.903432 1.089813 9 H 3.924457 3.439037 4.306637 3.400461 2.145834 10 H 3.440324 3.913134 2.489661 2.143182 3.396078 11 S 2.774928 3.128633 4.058921 3.727807 4.229869 12 O 3.233305 3.784647 3.815044 3.651875 4.563526 13 O 2.932067 2.554915 4.782743 4.137713 3.596651 14 C 2.449706 1.419093 4.617949 3.752328 2.489702 15 H 2.790987 2.192952 4.921189 4.212446 3.441878 16 H 3.427924 2.175963 5.552178 4.612374 2.722684 17 C 1.417836 2.467153 2.693960 2.482615 3.765099 18 H 2.175294 2.797018 3.680965 3.421683 4.216413 19 H 2.160507 3.440595 2.445487 2.691897 4.621127 6 7 8 9 10 6 C 0.000000 7 C 1.431604 0.000000 8 H 2.142321 3.423168 0.000000 9 H 1.087584 2.173194 2.493833 0.000000 10 H 2.172652 1.090315 4.304693 2.469809 0.000000 11 S 4.868024 4.648817 4.854729 5.842043 5.528845 12 O 4.846206 4.430233 5.278471 5.717978 5.105482 13 O 4.586718 4.807721 3.930666 5.496368 5.816462 14 C 3.732487 4.230768 2.707580 4.627734 5.319522 15 H 4.615293 4.924761 3.705683 5.562439 6.006591 16 H 4.072736 4.857646 2.494973 4.790810 5.922867 17 C 4.242687 3.725802 4.632852 5.328243 4.617373 18 H 4.926256 4.596846 4.929386 6.006520 5.541762 19 H 4.859630 4.049166 5.568008 5.921794 4.758842 11 12 13 14 15 11 S 0.000000 12 O 1.435962 0.000000 13 O 1.514371 2.664640 0.000000 14 C 2.967760 4.025340 1.846312 0.000000 15 H 3.086226 4.363727 2.135843 1.088976 0.000000 16 H 3.680914 4.675068 2.290925 1.086771 1.825237 17 C 2.181676 2.929579 2.756192 2.824519 2.686037 18 H 2.545108 3.646358 2.777430 2.676752 2.126914 19 H 2.704573 3.106406 3.653440 3.908560 3.721533 16 17 18 19 16 H 0.000000 17 C 3.892121 0.000000 18 H 3.717954 1.085841 0.000000 19 H 4.972640 1.084758 1.789939 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): 1.7026539 0.8279925 0.6989314 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 342.8750994334 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000040 -0.000047 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.166669145927E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -0.003279350 0.000036620 -0.005429585 2 6 -0.001125751 -0.006457752 -0.003766443 3 1 0.000033452 0.000100490 0.000013548 4 6 0.001502106 0.002070391 0.002145330 5 6 0.003287330 0.000461008 0.003044166 6 6 -0.000449855 -0.002276558 0.001431612 7 6 -0.001780626 0.002346261 -0.000839507 8 1 0.000201764 -0.000047453 0.000127835 9 1 0.000073821 0.000151296 0.000031197 10 1 0.000088838 -0.000017816 -0.000000989 11 16 -0.011056964 -0.004659880 0.021629437 12 8 -0.003223655 0.001461103 0.000789399 13 8 -0.029544721 0.019782796 0.014938875 14 6 0.028993272 -0.013191717 -0.016759770 15 1 -0.001390752 0.000734862 0.000834928 16 1 0.001648288 -0.001034344 -0.001413426 17 6 0.016441259 0.000968643 -0.016711988 18 1 -0.000823337 -0.000443724 0.000759388 19 1 0.000404880 0.000015774 -0.000824006 ------------------------------------------------------------------- Cartesian Forces: Max 0.029544721 RMS 0.008497094 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 = 0.000003313 at pt 27 Maximum DWI gradient std dev = 0.004623646 at pt 12 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.59452 # 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 -0.542319 -0.323099 0.874768 2 6 0 -0.803903 0.975824 0.356078 3 1 0 -1.255451 -2.377570 0.961793 4 6 0 -1.463539 -1.383104 0.569929 5 6 0 -1.960191 1.183448 -0.467032 6 6 0 -2.820906 0.151318 -0.740145 7 6 0 -2.563867 -1.150778 -0.213384 8 1 0 -2.137052 2.179080 -0.873068 9 1 0 -3.700503 0.299447 -1.362476 10 1 0 -3.259003 -1.955603 -0.453716 11 16 0 1.999314 -0.273657 -0.227225 12 8 0 1.763605 -1.362901 -1.135230 13 8 0 1.617925 1.199184 -0.374179 14 6 0 0.220155 1.967890 0.463294 15 1 0 0.792555 2.078459 1.384439 16 1 0 0.139020 2.883761 -0.117971 17 6 0 0.717818 -0.609136 1.478484 18 1 0 1.167800 0.119094 2.147640 19 1 0 0.901685 -1.619566 1.829644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422908 0.000000 3 H 2.176462 3.437446 0.000000 4 C 1.437075 2.458738 1.088954 0.000000 5 C 2.465862 1.434440 3.901160 2.812320 0.000000 6 C 2.832839 2.439224 3.426736 2.431706 1.371391 7 C 2.440447 2.818545 2.144297 1.370502 2.424330 8 H 3.443690 2.176214 4.990691 3.901925 1.089692 9 H 3.920071 3.435288 4.306614 3.401350 2.147548 10 H 3.436614 3.908522 2.489165 2.144597 3.397166 11 S 2.770691 3.124016 4.053851 3.722590 4.225914 12 O 3.230877 3.779647 3.813365 3.649991 4.560377 13 O 2.922989 2.539374 4.778523 4.129767 3.579355 14 C 2.449348 1.429820 4.616160 3.751714 2.496951 15 H 2.794482 2.195907 4.922312 4.211390 3.436073 16 H 3.425449 2.180378 5.549058 4.609505 2.723893 17 C 1.426265 2.467291 2.699652 2.486526 3.764322 18 H 2.177210 2.798445 3.675828 3.416096 4.213513 19 H 2.162813 3.437510 2.445603 2.690182 4.617569 6 7 8 9 10 6 C 0.000000 7 C 1.427936 0.000000 8 H 2.144095 3.421303 0.000000 9 H 1.087625 2.171523 2.493375 0.000000 10 H 2.170965 1.090283 4.304676 2.471036 0.000000 11 S 4.866027 4.646736 4.852068 5.839963 5.525409 12 O 4.844243 4.429651 5.275366 5.715900 5.103170 13 O 4.575497 4.799537 3.912664 5.483788 5.808910 14 C 3.741156 4.234945 2.717883 4.635590 5.323462 15 H 4.613548 4.924081 3.699872 5.558596 6.005630 16 H 4.076090 4.857181 2.499449 4.792641 5.922730 17 C 4.245370 3.731654 4.631870 5.330866 4.621848 18 H 4.924441 4.594817 4.928515 6.004483 5.537871 19 H 4.857729 4.050157 5.564915 5.920505 4.757939 11 12 13 14 15 11 S 0.000000 12 O 1.437528 0.000000 13 O 1.528501 2.676696 0.000000 14 C 2.943936 4.003959 1.801675 0.000000 15 H 3.096155 4.374315 2.132393 1.090126 0.000000 16 H 3.666323 4.659210 2.256237 1.087783 1.825611 17 C 2.159681 2.914333 2.740907 2.814132 2.690278 18 H 2.546695 3.650827 2.780068 2.674528 2.135976 19 H 2.692019 3.098267 3.648998 3.898876 3.726326 16 17 18 19 16 H 0.000000 17 C 3.883813 0.000000 18 H 3.719511 1.086542 0.000000 19 H 4.965361 1.085398 1.787422 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): 1.7087636 0.8304537 0.7001825 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 343.1269748411 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.216173545945E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9994 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.51D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -0.003541132 -0.000572150 -0.006247695 2 6 -0.001071201 -0.006999012 -0.004801680 3 1 0.000023348 0.000102406 0.000011374 4 6 0.001696185 0.002324767 0.002579725 5 6 0.003720036 0.000677248 0.003671349 6 6 -0.000565343 -0.002680210 0.001741145 7 6 -0.002192873 0.002714283 -0.000952212 8 1 0.000227494 -0.000049999 0.000143962 9 1 0.000096800 0.000179104 0.000022625 10 1 0.000108311 -0.000029524 -0.000008362 11 16 -0.012601424 -0.006036044 0.025584102 12 8 -0.003910658 0.001693686 0.000947748 13 8 -0.034850586 0.024273216 0.017558985 14 6 0.034251093 -0.015904082 -0.019917042 15 1 -0.001654973 0.000895559 0.000844028 16 1 0.001816338 -0.001148829 -0.001547355 17 6 0.018878803 0.001083123 -0.019444912 18 1 -0.000925900 -0.000530695 0.000802211 19 1 0.000495682 0.000007151 -0.000987993 ------------------------------------------------------------------- Cartesian Forces: Max 0.034850586 RMS 0.010039563 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 = 0.000005453 at pt 28 Maximum DWI gradient std dev = 0.003863605 at pt 25 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.86032 # 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 -0.544306 -0.323558 0.871125 2 6 0 -0.804450 0.971835 0.353174 3 1 0 -1.255369 -2.376934 0.961870 4 6 0 -1.462569 -1.381787 0.571448 5 6 0 -1.958050 1.183882 -0.464870 6 6 0 -2.821243 0.149763 -0.739107 7 6 0 -2.565168 -1.149204 -0.213920 8 1 0 -2.135533 2.178781 -0.872098 9 1 0 -3.699799 0.300700 -1.362338 10 1 0 -3.258272 -1.955847 -0.453791 11 16 0 1.996581 -0.275017 -0.221591 12 8 0 1.761861 -1.362141 -1.134804 13 8 0 1.602671 1.209966 -0.366512 14 6 0 0.240108 1.958530 0.451548 15 1 0 0.781649 2.084852 1.390768 16 1 0 0.151262 2.875955 -0.128417 17 6 0 0.728709 -0.608563 1.467175 18 1 0 1.161719 0.115626 2.153107 19 1 0 0.905243 -1.619586 1.822681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419151 0.000000 3 H 2.174902 3.433379 0.000000 4 C 1.432781 2.453630 1.088888 0.000000 5 C 2.460879 1.430017 3.899841 2.811070 0.000000 6 C 2.828660 2.436459 3.424833 2.430884 1.374668 7 C 2.437806 2.814343 2.146014 1.373544 2.423811 8 H 3.439844 2.174808 4.989255 3.900558 1.089568 9 H 3.916017 3.431683 4.306611 3.402278 2.149222 10 H 3.432984 3.904325 2.488579 2.145975 3.398323 11 S 2.766314 3.119418 4.048928 3.717468 4.222165 12 O 3.228128 3.774583 3.811761 3.648100 4.557278 13 O 2.914267 2.523666 4.774814 4.122215 3.562175 14 C 2.449342 1.440259 4.614448 3.751161 2.504356 15 H 2.797968 2.197981 4.923508 4.210153 3.429444 16 H 3.423416 2.184259 5.546186 4.606802 2.724978 17 C 1.434250 2.467638 2.705372 2.490362 3.763553 18 H 2.178734 2.799764 3.670724 3.410393 4.210455 19 H 2.164796 3.434817 2.445980 2.688618 4.614192 6 7 8 9 10 6 C 0.000000 7 C 1.424328 0.000000 8 H 2.145880 3.419542 0.000000 9 H 1.087686 2.169902 2.492881 0.000000 10 H 2.169330 1.090231 4.304727 2.472328 0.000000 11 S 4.864123 4.644762 4.849602 5.837936 5.522009 12 O 4.842239 4.429057 5.272269 5.713715 5.100784 13 O 4.564414 4.791644 3.894661 5.471255 5.801617 14 C 3.749823 4.239155 2.728409 4.643431 5.327349 15 H 4.611049 4.922939 3.693147 5.553933 6.004216 16 H 4.079320 4.856769 2.503705 4.794285 5.922592 17 C 4.247929 3.737379 4.630914 5.333347 4.626154 18 H 4.922403 4.592635 4.927508 6.002247 5.533826 19 H 4.855930 4.051266 5.561991 5.919312 4.757127 11 12 13 14 15 11 S 0.000000 12 O 1.439059 0.000000 13 O 1.543159 2.689117 0.000000 14 C 2.920111 3.982349 1.756745 0.000000 15 H 3.105598 4.384187 2.127801 1.091494 0.000000 16 H 3.652739 4.644169 2.222341 1.089000 1.825145 17 C 2.137916 2.899237 2.726402 2.803604 2.695019 18 H 2.547310 3.654357 2.782175 2.672259 2.145569 19 H 2.679166 3.089788 3.644905 3.889129 3.731579 16 17 18 19 16 H 0.000000 17 C 3.875722 0.000000 18 H 3.720993 1.087405 0.000000 19 H 4.958342 1.086147 1.784915 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): 1.7147361 0.8328927 0.7013800 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 343.3806653073 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.272613438665E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-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 -0.003330068 -0.001339443 -0.006771007 2 6 -0.000641239 -0.007017199 -0.005775250 3 1 0.000002024 0.000094418 0.000014019 4 6 0.001745778 0.002395524 0.002886420 5 6 0.003940887 0.000879677 0.004103415 6 6 -0.000643918 -0.002850251 0.002012636 7 6 -0.002500827 0.002906983 -0.000940051 8 1 0.000241840 -0.000045354 0.000156846 9 1 0.000115594 0.000203700 0.000018033 10 1 0.000118822 -0.000038801 -0.000011716 11 16 -0.013800421 -0.007046592 0.028823905 12 8 -0.004518599 0.002047226 0.001142104 13 8 -0.038547538 0.027609000 0.019322998 14 6 0.037745287 -0.018047293 -0.022229192 15 1 -0.001822223 0.000990605 0.000730427 16 1 0.001887617 -0.001208504 -0.001608167 17 6 0.020356410 0.001079772 -0.021468919 18 1 -0.000948922 -0.000601930 0.000744412 19 1 0.000599497 -0.000011538 -0.001150911 ------------------------------------------------------------------- Cartesian Forces: Max 0.038547538 RMS 0.011141578 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 = 0.000006609 at pt 28 Maximum DWI gradient std dev = 0.003244894 at pt 24 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.12612 # 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 -0.545926 -0.324402 0.867543 2 6 0 -0.804647 0.968241 0.350003 3 1 0 -1.255452 -2.376417 0.961979 4 6 0 -1.461678 -1.380573 0.572981 5 6 0 -1.955999 1.184381 -0.462694 6 6 0 -2.821586 0.148294 -0.738014 7 6 0 -2.566505 -1.147689 -0.214379 8 1 0 -2.134065 2.178550 -0.871120 9 1 0 -3.699055 0.302002 -1.362223 10 1 0 -3.257557 -1.956112 -0.453864 11 16 0 1.993843 -0.276433 -0.215806 12 8 0 1.760024 -1.361272 -1.134326 13 8 0 1.587433 1.220999 -0.358900 14 6 0 0.259931 1.948921 0.439705 15 1 0 0.770746 2.091161 1.395565 16 1 0 0.162768 2.868490 -0.138264 17 6 0 0.739341 -0.608062 1.455816 18 1 0 1.156151 0.112001 2.157539 19 1 0 0.909208 -1.619752 1.815235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416231 0.000000 3 H 2.173272 3.429938 0.000000 4 C 1.428589 2.449150 1.088831 0.000000 5 C 2.456473 1.425764 3.898684 2.809976 0.000000 6 C 2.824869 2.433954 3.422998 2.430122 1.377867 7 C 2.435384 2.810663 2.147662 1.376522 2.423412 8 H 3.436554 2.173325 4.987979 3.899345 1.089446 9 H 3.912347 3.428292 4.306627 3.403223 2.150811 10 H 3.429510 3.900616 2.487909 2.147286 3.399534 11 S 2.761589 3.114627 4.044135 3.712403 4.218552 12 O 3.224901 3.769271 3.810263 3.646181 4.554148 13 O 2.905795 2.507683 4.771594 4.115052 3.545140 14 C 2.449582 1.450209 4.612777 3.750631 2.511810 15 H 2.801318 2.199094 4.924706 4.208718 3.422063 16 H 3.421762 2.187520 5.543549 4.604263 2.725922 17 C 1.441679 2.468087 2.711117 2.494125 3.762763 18 H 2.179817 2.800904 3.665708 3.404648 4.207267 19 H 2.166440 3.432479 2.446700 2.687285 4.611022 6 7 8 9 10 6 C 0.000000 7 C 1.420856 0.000000 8 H 2.147636 3.417920 0.000000 9 H 1.087757 2.168367 2.492350 0.000000 10 H 2.167796 1.090163 4.304854 2.473685 0.000000 11 S 4.862247 4.642829 4.847267 5.835918 5.518623 12 O 4.840145 4.428406 5.269113 5.711389 5.098332 13 O 4.553445 4.784011 3.876702 5.458769 5.794565 14 C 3.758327 4.243296 2.739015 4.651113 5.331086 15 H 4.607791 4.921312 3.685570 5.548478 6.002336 16 H 4.082344 4.856379 2.507695 4.795687 5.922416 17 C 4.250313 3.742909 4.629935 5.335627 4.630261 18 H 4.920156 4.590314 4.926349 5.999820 5.529678 19 H 4.854265 4.052500 5.559236 5.918231 4.756456 11 12 13 14 15 11 S 0.000000 12 O 1.440564 0.000000 13 O 1.558187 2.701703 0.000000 14 C 2.896264 3.960459 1.711695 0.000000 15 H 3.114158 4.392985 2.121864 1.093084 0.000000 16 H 3.639971 4.629715 2.189196 1.090457 1.823872 17 C 2.116146 2.884086 2.712548 2.792934 2.700078 18 H 2.546640 3.656715 2.783585 2.669914 2.155508 19 H 2.665721 3.080683 3.640977 3.879313 3.737134 16 17 18 19 16 H 0.000000 17 C 3.867809 0.000000 18 H 3.722332 1.088410 0.000000 19 H 4.951530 1.086993 1.782448 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): 1.7206754 0.8353405 0.7025435 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 343.6408459500 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.333315418581E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 -0.002701123 -0.002130497 -0.007045172 2 6 0.000115888 -0.006648798 -0.006613248 3 1 -0.000028811 0.000078766 0.000023214 4 6 0.001652724 0.002285875 0.003048434 5 6 0.003959992 0.001042836 0.004316510 6 6 -0.000680227 -0.002773234 0.002239098 7 6 -0.002683770 0.002925090 -0.000798582 8 1 0.000244577 -0.000034141 0.000168684 9 1 0.000127873 0.000224265 0.000020391 10 1 0.000118318 -0.000043510 -0.000009404 11 16 -0.014645100 -0.007613589 0.031258644 12 8 -0.005031363 0.002530939 0.001370171 13 8 -0.040254762 0.029449895 0.020026651 14 6 0.039121960 -0.019352866 -0.023483382 15 1 -0.001877186 0.001012273 0.000524482 16 1 0.001855609 -0.001209181 -0.001600920 17 6 0.020894250 0.000948701 -0.022749207 18 1 -0.000896162 -0.000653237 0.000605146 19 1 0.000707312 -0.000039587 -0.001301510 ------------------------------------------------------------------- Cartesian Forces: Max 0.040254762 RMS 0.011721464 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 = 0.000007107 at pt 19 Maximum DWI gradient std dev = 0.002859894 at pt 71 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.39192 # 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 -0.547105 -0.325619 0.863954 2 6 0 -0.804396 0.964985 0.346521 3 1 0 -1.255736 -2.376020 0.962163 4 6 0 -1.460885 -1.379480 0.574526 5 6 0 -1.954028 1.184937 -0.460512 6 6 0 -2.821928 0.146954 -0.736842 7 6 0 -2.567874 -1.146237 -0.214727 8 1 0 -2.132641 2.178405 -0.870088 9 1 0 -3.698281 0.303388 -1.362073 10 1 0 -3.256894 -1.956378 -0.453900 11 16 0 1.991038 -0.277884 -0.209764 12 8 0 1.758052 -1.360217 -1.133766 13 8 0 1.572278 1.232186 -0.351400 14 6 0 0.279468 1.939108 0.427774 15 1 0 0.760010 2.097264 1.398778 16 1 0 0.173531 2.861341 -0.147654 17 6 0 0.749799 -0.607665 1.444238 18 1 0 1.151200 0.108188 2.160845 19 1 0 0.913718 -1.620108 1.807106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414069 0.000000 3 H 2.171624 3.427104 0.000000 4 C 1.424565 2.445297 1.088780 0.000000 5 C 2.452635 1.421736 3.897696 2.809043 0.000000 6 C 2.821470 2.431725 3.421254 2.429429 1.380948 7 C 2.433202 2.807510 2.149219 1.379401 2.423136 8 H 3.433797 2.171810 4.986872 3.898295 1.089327 9 H 3.909060 3.425139 4.306661 3.404174 2.152292 10 H 3.426233 3.897407 2.487160 2.148516 3.400789 11 S 2.756324 3.109442 4.039447 3.707343 4.215005 12 O 3.221029 3.763503 3.808897 3.644199 4.550891 13 O 2.897521 2.491399 4.768885 4.108310 3.528310 14 C 2.449992 1.459548 4.611155 3.750118 2.519193 15 H 2.804451 2.199242 4.925864 4.207079 3.413986 16 H 3.420436 2.190141 5.541160 4.601893 2.726668 17 C 1.448530 2.468549 2.716918 2.497843 3.761937 18 H 2.180448 2.801826 3.660801 3.398904 4.203967 19 H 2.167774 3.430442 2.447829 2.686242 4.608073 6 7 8 9 10 6 C 0.000000 7 C 1.417565 0.000000 8 H 2.149340 3.416456 0.000000 9 H 1.087833 2.166941 2.491780 0.000000 10 H 2.166393 1.090083 4.305065 2.475104 0.000000 11 S 4.860344 4.640877 4.845009 5.833871 5.515228 12 O 4.837906 4.427647 5.265820 5.708877 5.095813 13 O 4.542614 4.776655 3.858859 5.446368 5.787776 14 C 3.766538 4.247295 2.749542 4.658500 5.334606 15 H 4.603787 4.919198 3.677195 5.542260 5.999996 16 H 4.085072 4.855974 2.511322 4.796756 5.922164 17 C 4.252504 3.748223 4.628904 5.337679 4.634171 18 H 4.917706 4.587857 4.925034 5.997209 5.525451 19 H 4.852756 4.053868 5.556652 5.917269 4.755968 11 12 13 14 15 11 S 0.000000 12 O 1.442049 0.000000 13 O 1.573446 2.714251 0.000000 14 C 2.872452 3.938294 1.666796 0.000000 15 H 3.121565 4.400459 2.114537 1.094889 0.000000 16 H 3.627937 4.615699 2.156885 1.092179 1.821874 17 C 2.094076 2.868625 2.699230 2.782169 2.705331 18 H 2.544438 3.657724 2.784251 2.667530 2.165687 19 H 2.651405 3.070696 3.637091 3.869477 3.742889 16 17 18 19 16 H 0.000000 17 C 3.860079 0.000000 18 H 3.723554 1.089538 0.000000 19 H 4.944932 1.087926 1.780038 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): 1.7266789 0.8378252 0.7036873 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 343.9111571992 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.395328637993E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9989 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=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-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 -0.001773241 -0.002833813 -0.007148905 2 6 0.001076136 -0.006073121 -0.007269268 3 1 -0.000066212 0.000058282 0.000039821 4 6 0.001443869 0.002023781 0.003071097 5 6 0.003813480 0.001150539 0.004319532 6 6 -0.000677123 -0.002478249 0.002421649 7 6 -0.002743781 0.002797446 -0.000542245 8 1 0.000236551 -0.000017810 0.000181551 9 1 0.000132080 0.000240273 0.000031484 10 1 0.000106033 -0.000042058 -0.000000426 11 16 -0.015111755 -0.007755630 0.032869135 12 8 -0.005449529 0.003129345 0.001621663 13 8 -0.039750416 0.029635494 0.019539549 14 6 0.038229432 -0.019583306 -0.023548890 15 1 -0.001825079 0.000967621 0.000271648 16 1 0.001720472 -0.001148758 -0.001533806 17 6 0.020614840 0.000691160 -0.023309646 18 1 -0.000783002 -0.000684989 0.000413967 19 1 0.000807247 -0.000076205 -0.001427910 ------------------------------------------------------------------- Cartesian Forces: Max 0.039750416 RMS 0.011747360 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= -0.0023797287 Current lowest Hessian eigenvalue = 0.0002681432 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007319 at pt 19 Maximum DWI gradient std dev = 0.002621885 at pt 71 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.65771 # 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 -0.547780 -0.327203 0.860243 2 6 0 -0.803614 0.961968 0.342655 3 1 0 -1.256269 -2.375745 0.962480 4 6 0 -1.460201 -1.378523 0.576091 5 6 0 -1.952115 1.185546 -0.458320 6 6 0 -2.822270 0.145778 -0.735553 7 6 0 -2.569283 -1.144841 -0.214926 8 1 0 -2.131254 2.178366 -0.868939 9 1 0 -3.697491 0.304896 -1.361823 10 1 0 -3.256322 -1.956618 -0.453859 11 16 0 1.988104 -0.279368 -0.203318 12 8 0 1.755878 -1.358881 -1.133092 13 8 0 1.557331 1.243436 -0.344116 14 6 0 0.298512 1.929205 0.415794 15 1 0 0.749525 2.103098 1.400426 16 1 0 0.183465 2.854529 -0.156714 17 6 0 0.760220 -0.607420 1.432221 18 1 0 1.146936 0.104111 2.162966 19 1 0 0.918917 -1.620722 1.798065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412555 0.000000 3 H 2.170008 3.424823 0.000000 4 C 1.420749 2.442027 1.088732 0.000000 5 C 2.449321 1.417956 3.896879 2.808280 0.000000 6 C 2.818436 2.429746 3.419613 2.428813 1.383888 7 C 2.431254 2.804840 2.150677 1.382164 2.422982 8 H 3.431521 2.170301 4.985942 3.897420 1.089215 9 H 3.906124 3.422208 4.306714 3.405125 2.153648 10 H 3.423165 3.894658 2.486342 2.149661 3.402084 11 S 2.750302 3.103658 4.034829 3.702220 4.211452 12 O 3.216300 3.757017 3.807685 3.642095 4.547378 13 O 2.889443 2.474862 4.766761 4.102066 3.511781 14 C 2.450535 1.468189 4.609642 3.749644 2.526346 15 H 2.807340 2.198477 4.926971 4.205246 3.405246 16 H 3.419406 2.192140 5.539061 4.599714 2.727117 17 C 1.454835 2.468950 2.722840 2.501565 3.761068 18 H 2.180637 2.802516 3.655987 3.393160 4.200566 19 H 2.168848 3.428648 2.449428 2.685532 4.605349 6 7 8 9 10 6 C 0.000000 7 C 1.414480 0.000000 8 H 2.150979 3.415159 0.000000 9 H 1.087909 2.165633 2.491169 0.000000 10 H 2.165138 1.089997 4.305365 2.476585 0.000000 11 S 4.858366 4.638853 4.842790 5.831765 5.511801 12 O 4.835440 4.426721 5.262290 5.706111 5.093211 13 O 4.531995 4.769643 3.841249 5.434127 5.781319 14 C 3.774320 4.251096 2.759779 4.665441 5.337861 15 H 4.599046 4.916600 3.668047 5.535296 5.997206 16 H 4.087399 4.855509 2.514435 4.797367 5.921788 17 C 4.254502 3.753332 4.627803 5.339493 4.637914 18 H 4.915052 4.585251 4.923566 5.994407 5.521146 19 H 4.851414 4.055383 5.554235 5.916428 4.755693 11 12 13 14 15 11 S 0.000000 12 O 1.443522 0.000000 13 O 1.588811 2.726528 0.000000 14 C 2.848827 3.915926 1.622458 0.000000 15 H 3.127653 4.406445 2.105943 1.096883 0.000000 16 H 3.616657 4.602024 2.125618 1.094178 1.819274 17 C 2.071306 2.852518 2.686341 2.771419 2.710725 18 H 2.540457 3.657205 2.784232 2.665220 2.176086 19 H 2.635892 3.059533 3.633169 3.859736 3.748819 16 17 18 19 16 H 0.000000 17 C 3.852590 0.000000 18 H 3.724780 1.090785 0.000000 19 H 4.938616 1.088948 1.777694 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): 1.7328479 0.8403762 0.7048212 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 344.1945290599 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.455624741929E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-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 -0.000672674 -0.003381379 -0.007156426 2 6 0.002087816 -0.005444291 -0.007713896 3 1 -0.000106870 0.000035821 0.000064036 4 6 0.001155208 0.001645368 0.002967618 5 6 0.003539035 0.001191928 0.004132391 6 6 -0.000642563 -0.002012503 0.002563514 7 6 -0.002693658 0.002561881 -0.000191853 8 1 0.000218783 0.000002065 0.000197050 9 1 0.000127015 0.000251216 0.000052376 10 1 0.000081771 -0.000033232 0.000016180 11 16 -0.015142237 -0.007539005 0.033648413 12 8 -0.005782512 0.003812464 0.001879608 13 8 -0.036909773 0.028114188 0.017778800 14 6 0.035028281 -0.018541803 -0.022344936 15 1 -0.001683077 0.000871834 0.000019119 16 1 0.001487502 -0.001027161 -0.001415326 17 6 0.019650037 0.000313620 -0.023178333 18 1 -0.000628804 -0.000700406 0.000200895 19 1 0.000886720 -0.000120606 -0.001519229 ------------------------------------------------------------------- Cartesian Forces: Max 0.036909773 RMS 0.011216107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007442 at pt 29 Maximum DWI gradient std dev = 0.002562612 at pt 71 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.92349 # 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 -0.547865 -0.329182 0.856236 2 6 0 -0.802215 0.959053 0.338280 3 1 0 -1.257118 -2.375595 0.963010 4 6 0 -1.459637 -1.377722 0.577696 5 6 0 -1.950228 1.186208 -0.456100 6 6 0 -2.822613 0.144802 -0.734088 7 6 0 -2.570753 -1.143484 -0.214922 8 1 0 -2.129897 2.178463 -0.867576 9 1 0 -3.696705 0.306586 -1.361379 10 1 0 -3.255904 -1.956790 -0.453673 11 16 0 1.984971 -0.280898 -0.196256 12 8 0 1.753398 -1.357135 -1.132255 13 8 0 1.542810 1.254642 -0.337227 14 6 0 0.316740 1.919428 0.403840 15 1 0 0.739302 2.108661 1.400569 16 1 0 0.192383 2.848130 -0.165574 17 6 0 0.770803 -0.607396 1.419461 18 1 0 1.143421 0.099623 2.163834 19 1 0 0.924980 -1.621703 1.787793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411568 0.000000 3 H 2.168466 3.423026 0.000000 4 C 1.417162 2.439271 1.088683 0.000000 5 C 2.446478 1.414416 3.896244 2.807695 0.000000 6 C 2.815718 2.427960 3.418087 2.428284 1.386673 7 C 2.429515 2.802575 2.152036 1.384807 2.422950 8 H 3.429670 2.168822 4.985202 3.896731 1.089111 9 H 3.903487 3.419449 4.306793 3.406080 2.154866 10 H 3.420299 3.892290 2.485465 2.150725 3.403415 11 S 2.743234 3.097033 4.030235 3.696938 4.207816 12 O 3.210388 3.749447 3.806652 3.639773 4.543416 13 O 2.881627 2.458215 4.765379 4.096475 3.495730 14 C 2.451215 1.476035 4.608354 3.749259 2.533033 15 H 2.810014 2.196891 4.928053 4.203251 3.395837 16 H 3.418681 2.193560 5.537334 4.597766 2.727119 17 C 1.460655 2.469231 2.728982 2.505361 3.760154 18 H 2.180398 2.802993 3.651201 3.387372 4.197069 19 H 2.169720 3.427039 2.451565 2.685193 4.602852 6 7 8 9 10 6 C 0.000000 7 C 1.411612 0.000000 8 H 2.152546 3.414037 0.000000 9 H 1.087982 2.164448 2.490513 0.000000 10 H 2.164038 1.089908 4.305755 2.478125 0.000000 11 S 4.856269 4.636704 4.840586 5.829588 5.508326 12 O 4.832622 4.425543 5.258374 5.702990 5.090498 13 O 4.521743 4.763126 3.824067 5.422197 5.775336 14 C 3.781497 4.254635 2.769410 4.671724 5.340804 15 H 4.593555 4.913525 3.658095 5.527567 5.993978 16 H 4.089181 4.854930 2.516794 4.797334 5.921229 17 C 4.256315 3.758271 4.626620 5.341074 4.641537 18 H 4.912171 4.582454 4.921955 5.991393 5.516724 19 H 4.850245 4.057057 5.551984 5.915705 4.755654 11 12 13 14 15 11 S 0.000000 12 O 1.444993 0.000000 13 O 1.604140 2.738211 0.000000 14 C 2.825694 3.893513 1.579357 0.000000 15 H 3.132337 4.410819 2.096403 1.099016 0.000000 16 H 3.606263 4.588627 2.095786 1.096441 1.816242 17 C 2.047277 2.835287 2.673786 2.760887 2.716305 18 H 2.534370 3.654917 2.783683 2.663207 2.186806 19 H 2.618738 3.046793 3.629158 3.850311 3.755001 16 17 18 19 16 H 0.000000 17 C 3.845460 0.000000 18 H 3.726246 1.092159 0.000000 19 H 4.932722 1.090073 1.775412 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): 1.7393000 0.8430284 0.7059500 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 344.4933012491 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.511236005810E-01 A.U. after 16 cycles NFock= 15 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=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-06 Max=7.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.59D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-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 0.000489786 -0.003744145 -0.007121110 2 6 0.002997854 -0.004864028 -0.007920120 3 1 -0.000147395 0.000013884 0.000095526 4 6 0.000823361 0.001185309 0.002748761 5 6 0.003161687 0.001157471 0.003771658 6 6 -0.000588533 -0.001428145 0.002665394 7 6 -0.002549219 0.002254858 0.000232374 8 1 0.000191884 0.000023985 0.000216115 9 1 0.000111151 0.000256251 0.000083840 10 1 0.000045254 -0.000016062 0.000041945 11 16 -0.014631713 -0.007040235 0.033556442 12 8 -0.006042085 0.004540564 0.002119448 13 8 -0.031711240 0.024922607 0.014723094 14 6 0.029586106 -0.016104884 -0.019848942 15 1 -0.001473295 0.000743489 -0.000191932 16 1 0.001167547 -0.000847764 -0.001252989 17 6 0.018089768 -0.000176580 -0.022347811 18 1 -0.000453428 -0.000704126 -0.000006959 19 1 0.000932509 -0.000172448 -0.001564734 ------------------------------------------------------------------- Cartesian Forces: Max 0.033556442 RMS 0.010154532 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 = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002791970 at pt 36 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.18923 # 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 -0.547213 -0.331642 0.851648 2 6 0 -0.800079 0.956050 0.333191 3 1 0 -1.258395 -2.375583 0.963889 4 6 0 -1.459207 -1.377116 0.579367 5 6 0 -1.948333 1.186920 -0.453831 6 6 0 -2.822973 0.144079 -0.732348 7 6 0 -2.572329 -1.142134 -0.214624 8 1 0 -2.128575 2.178745 -0.865843 9 1 0 -3.695975 0.308545 -1.360582 10 1 0 -3.255753 -1.956819 -0.453214 11 16 0 1.981564 -0.282513 -0.188252 12 8 0 1.750428 -1.354769 -1.131185 13 8 0 1.529122 1.265642 -0.331056 14 6 0 0.333591 1.910172 0.392065 15 1 0 0.729279 2.114019 1.399288 16 1 0 0.199929 2.842309 -0.174370 17 6 0 0.781811 -0.607719 1.405527 18 1 0 1.140736 0.094451 2.163339 19 1 0 0.932143 -1.623251 1.775808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410989 0.000000 3 H 2.167042 3.421639 0.000000 4 C 1.413819 2.436948 1.088632 0.000000 5 C 2.444063 1.411096 3.895815 2.807316 0.000000 6 C 2.813261 2.426267 3.416698 2.427857 1.389274 7 C 2.427947 2.800598 2.153303 1.387327 2.423032 8 H 3.428196 2.167388 4.984681 3.896259 1.089017 9 H 3.901090 3.416774 4.306914 3.407049 2.155920 10 H 3.417609 3.890189 2.484550 2.151710 3.404768 11 S 2.734688 3.089252 4.025631 3.691382 4.204028 12 O 3.202744 3.740235 3.805839 3.637065 4.538702 13 O 2.874243 2.441771 4.765045 4.091840 3.480512 14 C 2.452094 1.482910 4.607504 3.749062 2.538860 15 H 2.812579 2.194628 4.929193 4.201163 3.385730 16 H 3.418319 2.194449 5.536131 4.596129 2.726433 17 C 1.466051 2.469342 2.735475 2.509317 3.759206 18 H 2.179739 2.803312 3.646309 3.381446 4.193497 19 H 2.170442 3.425570 2.454317 2.685258 4.600597 6 7 8 9 10 6 C 0.000000 7 C 1.408974 0.000000 8 H 2.154036 3.413099 0.000000 9 H 1.088053 2.163394 2.489811 0.000000 10 H 2.163097 1.089819 4.306237 2.479715 0.000000 11 S 4.854029 4.634391 4.838405 5.827362 5.504816 12 O 4.829245 4.423971 5.253836 5.699345 5.087628 13 O 4.512169 4.757399 3.807690 5.410877 5.770113 14 C 3.787780 4.257818 2.777899 4.677005 5.343361 15 H 4.587268 4.909975 3.647237 5.519012 5.990323 16 H 4.090198 4.854155 2.518012 4.796366 5.920399 17 C 4.257955 3.763076 4.625349 5.342421 4.645096 18 H 4.909017 4.579377 4.920226 5.988124 5.512093 19 H 4.849247 4.058893 5.549909 5.915087 4.755868 11 12 13 14 15 11 S 0.000000 12 O 1.446471 0.000000 13 O 1.619223 2.748770 0.000000 14 C 2.803650 3.871376 1.538706 0.000000 15 H 3.135581 4.413448 2.086523 1.101191 0.000000 16 H 3.597073 4.575478 2.068135 1.098906 1.813013 17 C 2.021212 2.816240 2.661518 2.750960 2.722252 18 H 2.525684 3.650459 2.782901 2.661905 2.198120 19 H 2.599307 3.031878 3.625047 3.841626 3.761663 16 17 18 19 16 H 0.000000 17 C 3.838926 0.000000 18 H 3.728368 1.093686 0.000000 19 H 4.927531 1.091336 1.773186 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): 1.7461795 0.8458227 0.7070705 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 344.8086136988 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.559490380779E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 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=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-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 0.001612360 -0.003917473 -0.007070285 2 6 0.003659891 -0.004376375 -0.007849594 3 1 -0.000184044 -0.000005439 0.000132981 4 6 0.000485307 0.000674740 0.002417133 5 6 0.002689805 0.001037407 0.003245180 6 6 -0.000533992 -0.000782334 0.002721580 7 6 -0.002327715 0.001908527 0.000711327 8 1 0.000155687 0.000046330 0.000238410 9 1 0.000081986 0.000253690 0.000126511 10 1 -0.000004242 0.000010171 0.000079548 11 16 -0.013415457 -0.006318837 0.032478843 12 8 -0.006236560 0.005260448 0.002304051 13 8 -0.024367571 0.020252024 0.010501872 14 6 0.022209846 -0.012317231 -0.016176275 15 1 -0.001218524 0.000602467 -0.000330949 16 1 0.000781777 -0.000621291 -0.001054361 17 6 0.015960255 -0.000773832 -0.020741775 18 1 -0.000277721 -0.000700997 -0.000182956 19 1 0.000928911 -0.000231996 -0.001551240 ------------------------------------------------------------------- Cartesian Forces: Max 0.032478843 RMS 0.008651786 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003426780 at pt 36 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 3.45483 # 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 -0.545558 -0.334754 0.846023 2 6 0 -0.797045 0.952701 0.327084 3 1 0 -1.260284 -2.375734 0.965350 4 6 0 -1.458937 -1.376786 0.581118 5 6 0 -1.946409 1.187666 -0.451516 6 6 0 -2.823385 0.143705 -0.730173 7 6 0 -2.574077 -1.140748 -0.213856 8 1 0 -2.127332 2.179298 -0.863482 9 1 0 -3.695432 0.310897 -1.359134 10 1 0 -3.256106 -1.956558 -0.452211 11 16 0 1.977847 -0.284264 -0.178845 12 8 0 1.746654 -1.351431 -1.129783 13 8 0 1.517070 1.276121 -0.326196 14 6 0 0.348024 1.902169 0.380784 15 1 0 0.719378 2.119315 1.396671 16 1 0 0.205428 2.837394 -0.183216 17 6 0 0.793492 -0.608639 1.389929 18 1 0 1.138989 0.088109 2.161340 19 1 0 0.940649 -1.625746 1.761448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410704 0.000000 3 H 2.165796 3.420593 0.000000 4 C 1.410768 2.434983 1.088575 0.000000 5 C 2.442080 1.408000 3.895651 2.807201 0.000000 6 C 2.811016 2.424525 3.415502 2.427570 1.391615 7 C 2.426491 2.798748 2.154477 1.389689 2.423213 8 H 3.427079 2.166021 4.984447 3.896069 1.088936 9 H 3.898882 3.414072 4.307105 3.408044 2.156750 10 H 3.415074 3.888196 2.483645 2.152608 3.406090 11 S 2.724055 3.079947 4.021061 3.685462 4.200086 12 O 3.192440 3.728524 3.805319 3.633681 4.532745 13 O 2.867656 2.426212 4.766323 4.088734 3.466874 14 C 2.453316 1.488475 4.607475 3.749238 2.543160 15 H 2.815268 2.191927 4.930575 4.199155 3.374935 16 H 3.418455 2.194863 5.535722 4.594957 2.724700 17 C 1.471020 2.469257 2.742424 2.513495 3.758282 18 H 2.178662 2.803613 3.641075 3.375238 4.189955 19 H 2.171054 3.424234 2.457715 2.685735 4.598653 6 7 8 9 10 6 C 0.000000 7 C 1.406612 0.000000 8 H 2.155435 3.412375 0.000000 9 H 1.088122 2.162492 2.489082 0.000000 10 H 2.162317 1.089734 4.306806 2.481304 0.000000 11 S 4.851696 4.631934 4.836358 5.825238 5.501415 12 O 4.824974 4.421768 5.248307 5.694930 5.084574 13 O 4.503899 4.753037 3.792897 5.400813 5.766220 14 C 3.792658 4.260472 2.784311 4.680704 5.345410 15 H 4.580139 4.905982 3.635333 5.509572 5.986283 16 H 4.090089 4.853061 2.517463 4.794025 5.919168 17 C 4.259419 3.767730 4.624031 5.343531 4.648613 18 H 4.905542 4.575861 4.918483 5.984563 5.507102 19 H 4.848411 4.060832 5.548074 5.914547 4.756310 11 12 13 14 15 11 S 0.000000 12 O 1.447957 0.000000 13 O 1.633655 2.757261 0.000000 14 C 2.783881 3.850180 1.502805 0.000000 15 H 3.137385 4.414107 2.077393 1.103215 0.000000 16 H 3.589740 4.562633 2.044119 1.101397 1.809925 17 C 1.992227 2.794495 2.649711 2.742438 2.728969 18 H 2.513724 3.643216 2.782473 2.662108 2.210564 19 H 2.576837 3.013985 3.620960 3.834530 3.769285 16 17 18 19 16 H 0.000000 17 C 3.833503 0.000000 18 H 3.731896 1.095400 0.000000 19 H 4.923605 1.092790 1.771031 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): 1.7536326 0.8487884 0.7081566 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 345.1372653411 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.598546254662E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-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 0.002568839 -0.003905864 -0.006996474 2 6 0.003940545 -0.003963519 -0.007449515 3 1 -0.000211659 -0.000020363 0.000172157 4 6 0.000185106 0.000148182 0.001966923 5 6 0.002123776 0.000825546 0.002560769 6 6 -0.000512177 -0.000152329 0.002716833 7 6 -0.002055288 0.001553812 0.001218200 8 1 0.000109751 0.000066253 0.000260748 9 1 0.000035849 0.000240483 0.000180204 10 1 -0.000067463 0.000045052 0.000132972 11 16 -0.011269107 -0.005393068 0.030196475 12 8 -0.006362314 0.005891326 0.002373147 13 8 -0.015683149 0.014655132 0.005620202 14 6 0.013802783 -0.007621534 -0.011783701 15 1 -0.000941778 0.000469672 -0.000384191 16 1 0.000375015 -0.000375253 -0.000832825 17 6 0.013234415 -0.001468744 -0.018196167 18 1 -0.000128579 -0.000695431 -0.000295493 19 1 0.000855433 -0.000299352 -0.001460264 ------------------------------------------------------------------- Cartesian Forces: Max 0.030196475 RMS 0.006923087 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 = 0.000005847 at pt 33 Maximum DWI gradient std dev = 0.004441579 at pt 36 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 3.72007 # 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 -0.542538 -0.338743 0.838740 2 6 0 -0.792991 0.948735 0.319660 3 1 0 -1.263019 -2.376094 0.967720 4 6 0 -1.458856 -1.376895 0.582881 5 6 0 -1.944521 1.188380 -0.449261 6 6 0 -2.823947 0.143814 -0.727358 7 6 0 -2.576090 -1.139288 -0.212319 8 1 0 -2.126328 2.180232 -0.860144 9 1 0 -3.695421 0.313741 -1.356498 10 1 0 -3.257442 -1.955738 -0.450097 11 16 0 1.974019 -0.286156 -0.167636 12 8 0 1.741620 -1.346616 -1.127960 13 8 0 1.508041 1.285477 -0.323568 14 6 0 0.358409 1.896598 0.370544 15 1 0 0.709711 2.124743 1.392821 16 1 0 0.207846 2.833921 -0.192110 17 6 0 0.805700 -0.610617 1.372630 18 1 0 1.138188 0.079860 2.157943 19 1 0 0.950360 -1.629850 1.744257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410592 0.000000 3 H 2.164839 3.419853 0.000000 4 C 1.408141 2.433355 1.088509 0.000000 5 C 2.440616 1.405237 3.895864 2.807459 0.000000 6 C 2.808977 2.422587 3.414634 2.427500 1.393502 7 C 2.425063 2.796835 2.155536 1.391766 2.423440 8 H 3.426344 2.164789 4.984626 3.896279 1.088875 9 H 3.896854 3.411279 4.307410 3.409056 2.157250 10 H 3.412693 3.886130 2.482867 2.153373 3.407234 11 S 2.710834 3.068999 4.016876 3.679350 4.196251 12 O 3.178222 3.713285 3.805201 3.629179 4.524872 13 O 2.862504 2.412858 4.770042 4.088074 3.456213 14 C 2.455130 1.492231 4.608855 3.750106 2.545022 15 H 2.818492 2.189242 4.932535 4.197636 3.363775 16 H 3.419288 2.194883 5.536507 4.594505 2.721509 17 C 1.475364 2.469035 2.749629 2.517756 3.757578 18 H 2.177238 2.804225 3.635125 3.368618 4.186815 19 H 2.171558 3.423134 2.461490 2.686466 4.597203 6 7 8 9 10 6 C 0.000000 7 C 1.404653 0.000000 8 H 2.156687 3.411916 0.000000 9 H 1.088190 2.161791 2.488415 0.000000 10 H 2.161692 1.089665 4.307412 2.482725 0.000000 11 S 4.849603 4.629614 4.834820 5.823729 5.498680 12 O 4.819364 4.418597 5.241317 5.689501 5.081451 13 O 4.498062 4.750998 3.781155 5.393258 5.764661 14 C 3.795396 4.262349 2.787285 4.682056 5.346805 15 H 4.572305 4.901720 3.622437 5.499424 5.982054 16 H 4.088390 4.851505 2.514348 4.789843 5.917399 17 C 4.260687 3.772010 4.622868 5.344405 4.651968 18 H 4.901792 4.571688 4.917060 5.980784 5.501554 19 H 4.847696 4.062596 5.546678 5.914009 4.756784 11 12 13 14 15 11 S 0.000000 12 O 1.449416 0.000000 13 O 1.646658 2.762159 0.000000 14 C 2.768438 3.831087 1.475437 0.000000 15 H 3.137824 4.412426 2.070674 1.104768 0.000000 16 H 3.585366 4.550294 2.026195 1.103550 1.807431 17 C 1.960272 2.769583 2.639232 2.736855 2.737118 18 H 2.498179 3.632646 2.783559 2.665218 2.224983 19 H 2.551221 2.992648 3.617464 3.830579 3.778676 16 17 18 19 16 H 0.000000 17 C 3.830233 0.000000 18 H 3.738066 1.097280 0.000000 19 H 4.922002 1.094472 1.769046 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): 1.7616410 0.8518598 0.7091263 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 345.4630028385 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.628274899261E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 0.003158784 -0.003712432 -0.006831355 2 6 0.003766672 -0.003545925 -0.006698441 3 1 -0.000222240 -0.000029637 0.000201125 4 6 -0.000021143 -0.000336542 0.001399381 5 6 0.001495000 0.000536994 0.001769086 6 6 -0.000575613 0.000341034 0.002631723 7 6 -0.001789288 0.001225507 0.001694228 8 1 0.000056333 0.000077865 0.000273170 9 1 -0.000029288 0.000213318 0.000240864 10 1 -0.000141843 0.000083953 0.000204536 11 16 -0.008036374 -0.004229979 0.026484269 12 8 -0.006388034 0.006312174 0.002239169 13 8 -0.007546338 0.009322644 0.001252132 14 6 0.006317424 -0.003184846 -0.007725804 15 1 -0.000672739 0.000365509 -0.000366711 16 1 0.000034137 -0.000165504 -0.000621434 17 6 0.009946455 -0.002215367 -0.014567072 18 1 -0.000044714 -0.000688786 -0.000305199 19 1 0.000692811 -0.000369980 -0.001273669 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484269 RMS 0.005314308 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 = 0.000003882 at pt 33 Maximum DWI gradient std dev = 0.004969198 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 3.98466 # 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 -0.538050 -0.343686 0.829388 2 6 0 -0.788067 0.944081 0.310962 3 1 0 -1.266652 -2.376712 0.971141 4 6 0 -1.458957 -1.377650 0.584381 5 6 0 -1.942862 1.188912 -0.447352 6 6 0 -2.824883 0.144475 -0.723765 7 6 0 -2.578480 -1.137760 -0.209679 8 1 0 -2.125874 2.181553 -0.855683 9 1 0 -3.696606 0.316987 -1.351968 10 1 0 -3.260492 -1.954037 -0.445965 11 16 0 1.970831 -0.288008 -0.154929 12 8 0 1.734933 -1.339892 -1.125805 13 8 0 1.503258 1.293121 -0.323778 14 6 0 0.363732 1.894313 0.361645 15 1 0 0.700749 2.130469 1.387814 16 1 0 0.206620 2.832202 -0.201043 17 6 0 0.817231 -0.614270 1.355187 18 1 0 1.137686 0.068988 2.154287 19 1 0 0.959911 -1.636356 1.725107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410538 0.000000 3 H 2.164290 3.419437 0.000000 4 C 1.406122 2.432136 1.088435 0.000000 5 C 2.439758 1.403045 3.896545 2.808181 0.000000 6 C 2.807168 2.420465 3.414261 2.427728 1.394710 7 C 2.423545 2.794764 2.156439 1.393345 2.423614 8 H 3.426001 2.163822 4.985312 3.896984 1.088835 9 H 3.895033 3.408545 4.307845 3.410031 2.157360 10 H 3.410491 3.883930 2.482386 2.153918 3.407973 11 S 2.695638 3.057223 4.013978 3.673873 4.193304 12 O 3.159377 3.694099 3.805482 3.623133 4.514568 13 O 2.859348 2.403101 4.776704 4.090536 3.449909 14 C 2.457770 1.494038 4.612082 3.752006 2.544100 15 H 2.822748 2.187167 4.935481 4.197229 3.353064 16 H 3.420904 2.194664 5.538712 4.594985 2.716862 17 C 1.478670 2.468976 2.756132 2.521491 3.757489 18 H 2.175717 2.805737 3.627965 3.361535 4.184798 19 H 2.171910 3.422555 2.464585 2.686840 4.596500 6 7 8 9 10 6 C 0.000000 7 C 1.403255 0.000000 8 H 2.157708 3.411746 0.000000 9 H 1.088255 2.161323 2.487992 0.000000 10 H 2.161175 1.089624 4.307938 2.483664 0.000000 11 S 4.848658 4.628316 4.834540 5.823981 5.497918 12 O 4.812162 4.414258 5.232530 5.683134 5.078743 13 O 4.495796 4.752135 3.773967 5.389675 5.766479 14 C 3.795697 4.263389 2.786132 4.680894 5.347619 15 H 4.564320 4.897616 3.609111 5.489248 5.978074 16 H 4.084988 4.849479 2.508471 4.783942 5.915144 17 C 4.261775 3.775407 4.622384 5.345152 4.654777 18 H 4.898044 4.566669 4.916673 5.977098 5.495263 19 H 4.846958 4.063521 5.546077 5.913297 4.756709 11 12 13 14 15 11 S 0.000000 12 O 1.450762 0.000000 13 O 1.657439 2.762188 0.000000 14 C 2.759010 3.814811 1.459368 0.000000 15 H 3.137228 4.408087 2.067540 1.105610 0.000000 16 H 3.584728 4.538425 2.016210 1.104961 1.805840 17 C 1.928131 2.742996 2.632052 2.736015 2.747404 18 H 2.480737 3.619482 2.788002 2.672897 2.242343 19 H 2.524784 2.969217 3.615936 3.831459 3.790765 16 17 18 19 16 H 0.000000 17 C 3.830518 0.000000 18 H 3.748308 1.099134 0.000000 19 H 4.923973 1.096292 1.767483 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): 1.7697739 0.8547535 0.7098330 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 345.7524688421 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.650460214849E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 0.003169173 -0.003348947 -0.006427254 2 6 0.003243703 -0.003043854 -0.005730101 3 1 -0.000207649 -0.000033964 0.000198523 4 6 -0.000103723 -0.000693291 0.000761232 5 6 0.000917143 0.000228820 0.001014072 6 6 -0.000763017 0.000575431 0.002475977 7 6 -0.001629133 0.000949570 0.002036882 8 1 0.000006582 0.000072568 0.000259205 9 1 -0.000104652 0.000175116 0.000297131 10 1 -0.000215226 0.000115138 0.000284862 11 16 -0.004052567 -0.002824002 0.021574996 12 8 -0.006243348 0.006427600 0.001848071 13 8 -0.002161255 0.005584254 -0.001262482 14 6 0.001881689 -0.000463798 -0.005169019 15 1 -0.000452377 0.000296702 -0.000326866 16 1 -0.000146013 -0.000051004 -0.000474538 17 6 0.006463705 -0.002866093 -0.010157850 18 1 -0.000058525 -0.000675661 -0.000196975 19 1 0.000455488 -0.000424585 -0.001005867 ------------------------------------------------------------------- Cartesian Forces: Max 0.021574996 RMS 0.004040564 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 = 0.000002028 at pt 33 Maximum DWI gradient std dev = 0.004019264 at pt 35 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 = 0.26439 NET REACTION COORDINATE UP TO THIS POINT = 4.24905 # 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 -0.532634 -0.349393 0.818179 2 6 0 -0.782658 0.938945 0.301293 3 1 0 -1.270839 -2.377657 0.975089 4 6 0 -1.459181 -1.379153 0.585179 5 6 0 -1.941598 1.189079 -0.446081 6 6 0 -2.826563 0.145532 -0.719341 7 6 0 -2.581501 -1.136215 -0.205762 8 1 0 -2.126179 2.182988 -0.850535 9 1 0 -3.699757 0.320418 -1.344938 10 1 0 -3.265965 -1.951335 -0.438897 11 16 0 1.969388 -0.289426 -0.141749 12 8 0 1.726494 -1.331073 -1.123665 13 8 0 1.502334 1.299216 -0.326158 14 6 0 0.365466 1.894462 0.353249 15 1 0 0.692806 2.136605 1.381482 16 1 0 0.202915 2.831513 -0.210684 17 6 0 0.826303 -0.620009 1.340375 18 1 0 1.135773 0.055136 2.152679 19 1 0 0.967028 -1.645701 1.706151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410496 0.000000 3 H 2.164122 3.419382 0.000000 4 C 1.404701 2.431430 1.088354 0.000000 5 C 2.439351 1.401527 3.897596 2.809278 0.000000 6 C 2.805536 2.418418 3.414360 2.428203 1.395286 7 C 2.421859 2.792710 2.157179 1.394349 2.423680 8 H 3.425923 2.163192 4.986381 3.898078 1.088810 9 H 3.893378 3.406189 4.308339 3.410876 2.157230 10 H 3.408454 3.881806 2.482264 2.154204 3.408255 11 S 2.680516 3.046134 4.013366 3.670288 4.192184 12 O 3.136576 3.671420 3.805800 3.615382 4.501687 13 O 2.858061 2.396806 4.785722 4.095701 3.447779 14 C 2.461224 1.494623 4.616837 3.754954 2.541463 15 H 2.828285 2.185908 4.939597 4.198297 3.343334 16 H 3.423120 2.194376 5.541973 4.596266 2.711445 17 C 1.480753 2.469571 2.760574 2.523897 3.758391 18 H 2.174422 2.808758 3.618975 3.353807 4.184447 19 H 2.172071 3.422780 2.465413 2.685910 4.596541 6 7 8 9 10 6 C 0.000000 7 C 1.402389 0.000000 8 H 2.158466 3.411768 0.000000 9 H 1.088313 2.161019 2.487921 0.000000 10 H 2.160689 1.089616 4.308270 2.483938 0.000000 11 S 4.850148 4.629442 4.836205 5.827416 5.500832 12 O 4.803558 4.409006 5.221716 5.676318 5.077231 13 O 4.497213 4.756420 3.771224 5.390521 5.771956 14 C 3.794503 4.264048 2.782200 4.678407 5.348358 15 H 4.556730 4.894056 3.595933 5.479646 5.974689 16 H 4.080559 4.847253 2.500934 4.777340 5.912770 17 C 4.262852 3.777583 4.623205 5.346076 4.656704 18 H 4.894565 4.560667 4.918066 5.973780 5.487940 19 H 4.845911 4.062886 5.546479 5.912161 4.755299 11 12 13 14 15 11 S 0.000000 12 O 1.451959 0.000000 13 O 1.666112 2.757659 0.000000 14 C 2.754442 3.799703 1.452026 0.000000 15 H 3.136163 4.401029 2.067024 1.105916 0.000000 16 H 3.586842 4.525698 2.012401 1.105671 1.804961 17 C 1.900689 2.717986 2.630166 2.740319 2.760150 18 H 2.465367 3.606238 2.797631 2.685971 2.263510 19 H 2.501787 2.946801 3.617923 3.837313 3.806106 16 17 18 19 16 H 0.000000 17 C 3.835022 0.000000 18 H 3.763506 1.100650 0.000000 19 H 4.929865 1.098017 1.766552 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): 1.7775555 0.8570756 0.7101598 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 345.9801985254 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.667276216286E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 0.002639896 -0.002861864 -0.005655461 2 6 0.002617966 -0.002499576 -0.004794448 3 1 -0.000169167 -0.000037534 0.000150558 4 6 -0.000127600 -0.000872234 0.000144547 5 6 0.000505104 -0.000044540 0.000430235 6 6 -0.001038753 0.000570828 0.002308739 7 6 -0.001638018 0.000713720 0.002174180 8 1 -0.000023369 0.000048202 0.000209886 9 1 -0.000170112 0.000138904 0.000337380 10 1 -0.000269574 0.000128489 0.000349031 11 16 -0.000295919 -0.001356008 0.016436515 12 8 -0.005848860 0.006294175 0.001281574 13 8 0.000397227 0.003463412 -0.001913328 14 6 0.000369974 0.000371913 -0.004058226 15 1 -0.000304829 0.000245841 -0.000302283 16 1 -0.000168207 -0.000030174 -0.000412460 17 6 0.003455545 -0.003194375 -0.005929371 18 1 -0.000145008 -0.000645475 -0.000034070 19 1 0.000213703 -0.000433702 -0.000722997 ------------------------------------------------------------------- Cartesian Forces: Max 0.016436515 RMS 0.003074094 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 = 0.000001039 at pt 33 Maximum DWI gradient std dev = 0.003713391 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 = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 4.51362 # 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 -0.527257 -0.355496 0.806041 2 6 0 -0.777129 0.933571 0.290916 3 1 0 -1.274944 -2.379061 0.978285 4 6 0 -1.459555 -1.381316 0.584885 5 6 0 -1.940738 1.188708 -0.445608 6 6 0 -2.829396 0.146728 -0.714022 7 6 0 -2.585564 -1.134757 -0.200656 8 1 0 -2.127043 2.184013 -0.845757 9 1 0 -3.705379 0.323974 -1.335123 10 1 0 -3.274185 -1.947857 -0.428604 11 16 0 1.970403 -0.290036 -0.129100 12 8 0 1.716626 -1.320142 -1.121980 13 8 0 1.504219 1.304120 -0.329381 14 6 0 0.365998 1.895263 0.344230 15 1 0 0.685750 2.143009 1.373613 16 1 0 0.198824 2.830473 -0.222145 17 6 0 0.831871 -0.627579 1.330148 18 1 0 1.130810 0.038716 2.154890 19 1 0 0.970271 -1.657415 1.689284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410490 0.000000 3 H 2.164144 3.419624 0.000000 4 C 1.403709 2.431219 1.088274 0.000000 5 C 2.439083 1.400554 3.898684 2.810424 0.000000 6 C 2.804045 2.416780 3.414650 2.428692 1.395522 7 C 2.420190 2.791069 2.157758 1.394906 2.423694 8 H 3.425910 2.162845 4.987469 3.899212 1.088788 9 H 3.891879 3.404447 4.308744 3.411476 2.157072 10 H 3.406696 3.880158 2.482386 2.154301 3.408286 11 S 2.667785 3.036867 4.015296 3.669507 4.193315 12 O 3.111723 3.646137 3.805511 3.606281 4.486438 13 O 2.858392 2.393036 4.795786 4.102610 3.448849 14 C 2.465176 1.494802 4.622182 3.758528 2.538523 15 H 2.834793 2.185175 4.944666 4.200631 3.334471 16 H 3.425603 2.194072 5.545473 4.597901 2.706114 17 C 1.481872 2.471046 2.762275 2.524712 3.760262 18 H 2.173472 2.813431 3.608004 3.345354 4.185628 19 H 2.172026 3.423747 2.463185 2.683278 4.596972 6 7 8 9 10 6 C 0.000000 7 C 1.401857 0.000000 8 H 2.158978 3.411837 0.000000 9 H 1.088361 2.160763 2.488045 0.000000 10 H 2.160229 1.089629 4.308400 2.483732 0.000000 11 S 4.854994 4.634168 4.839791 5.834895 5.508518 12 O 4.794211 4.403640 5.208569 5.669805 5.077696 13 O 4.501969 4.763509 3.771858 5.395564 5.780860 14 C 3.793128 4.264932 2.777534 4.676033 5.349559 15 H 4.549683 4.891173 3.583167 5.470663 5.971956 16 H 4.076095 4.845238 2.493283 4.771170 5.910741 17 C 4.264160 3.778816 4.625449 5.347500 4.657901 18 H 4.891375 4.553797 4.921360 5.970786 5.479497 19 H 4.844406 4.060665 5.547643 5.910553 4.752390 11 12 13 14 15 11 S 0.000000 12 O 1.453042 0.000000 13 O 1.672954 2.749561 0.000000 14 C 2.752034 3.783226 1.448705 0.000000 15 H 3.134995 4.391367 2.067321 1.106006 0.000000 16 H 3.589530 4.510103 2.011295 1.106049 1.804479 17 C 1.881381 2.697289 2.633923 2.748419 2.774779 18 H 2.455525 3.595490 2.812879 2.703737 2.288345 19 H 2.485258 2.928140 3.623644 3.846536 3.824111 16 17 18 19 16 H 0.000000 17 C 3.842978 0.000000 18 H 3.783226 1.101595 0.000000 19 H 4.938605 1.099406 1.766188 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): 1.7849617 0.8585013 0.7100624 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 346.1412275488 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.680396707926E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 0.001890595 -0.002344807 -0.004599050 2 6 0.002050101 -0.002041773 -0.004023249 3 1 -0.000121192 -0.000045218 0.000071534 4 6 -0.000186125 -0.000898085 -0.000346796 5 6 0.000261538 -0.000274490 0.000023346 6 6 -0.001320294 0.000468641 0.002179253 7 6 -0.001761160 0.000505536 0.002128536 8 1 -0.000027444 0.000014388 0.000135325 9 1 -0.000211928 0.000115642 0.000358538 10 1 -0.000293752 0.000125592 0.000374959 11 16 0.002265950 -0.000190788 0.012173570 12 8 -0.005185009 0.006043437 0.000709461 13 8 0.001544822 0.002173121 -0.001627456 14 6 0.000180310 0.000247678 -0.003582290 15 1 -0.000218488 0.000198154 -0.000287566 16 1 -0.000115452 -0.000057840 -0.000396263 17 6 0.001430274 -0.003067532 -0.002882770 18 1 -0.000227700 -0.000584786 0.000085773 19 1 0.000044953 -0.000386871 -0.000494855 ------------------------------------------------------------------- Cartesian Forces: Max 0.012173570 RMS 0.002412784 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 = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.003718382 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 4.77822 # 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 -0.522775 -0.361543 0.794336 2 6 0 -0.771850 0.928133 0.280234 3 1 0 -1.278407 -2.381046 0.979422 4 6 0 -1.460231 -1.383888 0.583418 5 6 0 -1.940211 1.187675 -0.446001 6 6 0 -2.833585 0.147892 -0.707852 7 6 0 -2.590892 -1.133505 -0.194725 8 1 0 -2.127889 2.184122 -0.842599 9 1 0 -3.713402 0.327739 -1.322820 10 1 0 -3.284707 -1.944063 -0.415922 11 16 0 1.973632 -0.289805 -0.117561 12 8 0 1.706249 -1.307443 -1.121087 13 8 0 1.508332 1.307818 -0.332314 14 6 0 0.366650 1.895459 0.334325 15 1 0 0.679317 2.149242 1.364471 16 1 0 0.195843 2.828086 -0.235766 17 6 0 0.834255 -0.635873 1.324338 18 1 0 1.122886 0.021435 2.160398 19 1 0 0.970166 -1.669875 1.675327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410533 0.000000 3 H 2.164169 3.419960 0.000000 4 C 1.403031 2.431302 1.088211 0.000000 5 C 2.438777 1.399945 3.899433 2.811231 0.000000 6 C 2.802844 2.415749 3.414820 2.428957 1.395647 7 C 2.418940 2.790134 2.158146 1.395203 2.423716 8 H 3.425837 2.162661 4.988200 3.899999 1.088771 9 H 3.890701 3.403378 4.308948 3.411772 2.156967 10 H 3.405489 3.879251 2.482575 2.154342 3.408277 11 S 2.658713 3.029734 4.019008 3.671486 4.196307 12 O 3.087413 3.619734 3.804331 3.596912 4.469679 13 O 2.860332 2.391360 4.805651 4.110500 3.452507 14 C 2.469160 1.494935 4.627187 3.762135 2.536035 15 H 2.841500 2.184620 4.950198 4.203655 3.326312 16 H 3.428010 2.193743 5.548436 4.599387 2.701458 17 C 1.482461 2.473023 2.761872 2.524510 3.762590 18 H 2.172786 2.819068 3.596224 3.336808 4.187600 19 H 2.171808 3.424989 2.458888 2.679717 4.597382 6 7 8 9 10 6 C 0.000000 7 C 1.401491 0.000000 8 H 2.159259 3.411857 0.000000 9 H 1.088397 2.160524 2.488096 0.000000 10 H 2.159863 1.089638 4.308386 2.483410 0.000000 11 S 4.863061 4.642485 4.844427 5.846056 5.520482 12 O 4.785275 4.399298 5.193188 5.664551 5.080569 13 O 4.509845 4.773114 3.774970 5.404457 5.792662 14 C 3.792312 4.266330 2.773301 4.674473 5.351374 15 H 4.543172 4.888946 3.571104 5.462178 5.969793 16 H 4.072314 4.843736 2.486496 4.766090 5.909322 17 C 4.265810 3.779791 4.628422 5.349502 4.658938 18 H 4.888406 4.546717 4.925723 5.967940 5.470602 19 H 4.842762 4.057822 5.548981 5.908905 4.748941 11 12 13 14 15 11 S 0.000000 12 O 1.454010 0.000000 13 O 1.677803 2.738781 0.000000 14 C 2.749904 3.764483 1.446778 0.000000 15 H 3.133787 4.379642 2.067447 1.106060 0.000000 16 H 3.591066 4.490849 2.010762 1.106332 1.804255 17 C 1.870032 2.681694 2.641365 2.757975 2.789710 18 H 2.451476 3.588088 2.831424 2.723675 2.314695 19 H 2.475073 2.914294 3.631377 3.856699 3.842770 16 17 18 19 16 H 0.000000 17 C 3.852338 0.000000 18 H 3.805036 1.101979 0.000000 19 H 4.948081 1.100375 1.766111 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): 1.7923146 0.8589045 0.7095676 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 346.2452008359 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.691139192948E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-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 0.001229777 -0.001898546 -0.003553114 2 6 0.001589240 -0.001723544 -0.003417522 3 1 -0.000081906 -0.000055704 -0.000003889 4 6 -0.000288569 -0.000838675 -0.000637344 5 6 0.000126733 -0.000455982 -0.000255275 6 6 -0.001539877 0.000376212 0.002083274 7 6 -0.001875959 0.000347490 0.001987646 8 1 -0.000014893 -0.000016071 0.000057697 9 1 -0.000230790 0.000104196 0.000364150 10 1 -0.000290648 0.000113995 0.000364523 11 16 0.003415164 0.000420378 0.009235710 12 8 -0.004342546 0.005734101 0.000239343 13 8 0.002162805 0.001314925 -0.001065338 14 6 0.000275795 -0.000083200 -0.003261210 15 1 -0.000172327 0.000156277 -0.000272035 16 1 -0.000056849 -0.000092814 -0.000385984 17 6 0.000383571 -0.002603180 -0.001265726 18 1 -0.000257571 -0.000490984 0.000126405 19 1 -0.000031151 -0.000308875 -0.000341314 ------------------------------------------------------------------- Cartesian Forces: Max 0.009235710 RMS 0.001999245 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 = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003863096 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 = 0.26499 NET REACTION COORDINATE UP TO THIS POINT = 5.04321 # 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 -0.519459 -0.367303 0.783798 2 6 0 -0.767040 0.922670 0.269544 3 1 0 -1.281179 -2.383603 0.978210 4 6 0 -1.461345 -1.386628 0.581088 5 6 0 -1.939933 1.185976 -0.447227 6 6 0 -2.839067 0.148999 -0.700946 7 6 0 -2.597375 -1.132468 -0.188303 8 1 0 -2.128240 2.183135 -0.841722 9 1 0 -3.723393 0.331797 -1.308578 10 1 0 -3.296697 -1.940293 -0.401997 11 16 0 1.978211 -0.289079 -0.107084 12 8 0 1.696333 -1.293482 -1.121122 13 8 0 1.514323 1.310405 -0.334262 14 6 0 0.367702 1.894684 0.323769 15 1 0 0.673091 2.155103 1.354526 16 1 0 0.194302 2.824140 -0.251189 17 6 0 0.834624 -0.643762 1.321250 18 1 0 1.113343 0.005236 2.167182 19 1 0 0.968343 -1.681468 1.664064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410598 0.000000 3 H 2.164134 3.420232 0.000000 4 C 1.402592 2.431456 1.088175 0.000000 5 C 2.438410 1.399560 3.899708 2.811542 0.000000 6 C 2.802073 2.415308 3.414770 2.428966 1.395757 7 C 2.418303 2.789864 2.158348 1.395394 2.423727 8 H 3.425672 2.162533 4.988463 3.900301 1.088766 9 H 3.889983 3.402885 4.308968 3.411844 2.156914 10 H 3.404916 3.879006 2.482701 2.154417 3.408286 11 S 2.652951 3.024333 4.023496 3.675424 4.200397 12 O 3.065332 3.593534 3.802780 3.588471 4.452446 13 O 2.863745 2.391555 4.814884 4.119035 3.458341 14 C 2.472907 1.495121 4.631505 3.765452 2.534142 15 H 2.847883 2.184045 4.955869 4.206885 3.318647 16 H 3.430155 2.193383 5.550590 4.600480 2.697586 17 C 1.482844 2.474898 2.760678 2.524117 3.764787 18 H 2.172229 2.824633 3.585240 3.328964 4.189484 19 H 2.171509 3.426044 2.454331 2.676407 4.597592 6 7 8 9 10 6 C 0.000000 7 C 1.401205 0.000000 8 H 2.159353 3.411784 0.000000 9 H 1.088423 2.160325 2.487955 0.000000 10 H 2.159615 1.089632 4.308284 2.483214 0.000000 11 S 4.873474 4.653374 4.849173 5.859809 5.535172 12 O 4.777776 4.396817 5.176126 5.661281 5.085848 13 O 4.520544 4.784871 3.779872 5.416699 5.806680 14 C 3.792205 4.268201 2.769710 4.673781 5.353653 15 H 4.537034 4.887166 3.559740 5.453956 5.967986 16 H 4.069397 4.842743 2.480689 4.762161 5.908438 17 C 4.267757 3.781032 4.631237 5.351937 4.660299 18 H 4.885527 4.540056 4.929970 5.965028 5.462070 19 H 4.841513 4.055492 5.550040 5.907810 4.746173 11 12 13 14 15 11 S 0.000000 12 O 1.454838 0.000000 13 O 1.680819 2.726261 0.000000 14 C 2.747398 3.743978 1.445381 0.000000 15 H 3.132677 4.366760 2.067170 1.106138 0.000000 16 H 3.590993 4.468522 2.010162 1.106586 1.804209 17 C 1.863795 2.670180 2.649808 2.767073 2.803719 18 H 2.450899 3.583223 2.849820 2.743021 2.340119 19 H 2.468916 2.904782 3.639052 3.866008 3.860345 16 17 18 19 16 H 0.000000 17 C 3.861207 0.000000 18 H 3.826143 1.102036 0.000000 19 H 4.956595 1.101016 1.766104 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): 1.7999729 0.8584131 0.7087485 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 346.3099350309 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.700326799516E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 0.000757147 -0.001557478 -0.002736877 2 6 0.001233373 -0.001501496 -0.002949254 3 1 -0.000058441 -0.000061929 -0.000052357 4 6 -0.000390136 -0.000749670 -0.000735836 5 6 0.000044997 -0.000575236 -0.000441053 6 6 -0.001662694 0.000317926 0.001992582 7 6 -0.001909494 0.000250441 0.001833253 8 1 0.000000156 -0.000037895 -0.000005378 9 1 -0.000233221 0.000097478 0.000358977 10 1 -0.000272529 0.000099968 0.000337085 11 16 0.003632573 0.000553315 0.007309374 12 8 -0.003452392 0.005359166 -0.000128904 13 8 0.002496033 0.000788852 -0.000476482 14 6 0.000342884 -0.000331542 -0.002968615 15 1 -0.000151361 0.000126574 -0.000254952 16 1 -0.000016375 -0.000117836 -0.000369813 17 6 -0.000064259 -0.002045202 -0.000588723 18 1 -0.000245745 -0.000383383 0.000116180 19 1 -0.000050515 -0.000232052 -0.000239207 ------------------------------------------------------------------- Cartesian Forces: Max 0.007309374 RMS 0.001716186 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004232956 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 = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 5.30857 # 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 -0.517166 -0.372760 0.774375 2 6 0 -0.762734 0.917180 0.258891 3 1 0 -1.283557 -2.386566 0.975285 4 6 0 -1.462941 -1.389397 0.578333 5 6 0 -1.939861 1.183723 -0.449196 6 6 0 -2.845623 0.150079 -0.693421 7 6 0 -2.604759 -1.131565 -0.181509 8 1 0 -2.128008 2.181159 -0.843101 9 1 0 -3.734877 0.336138 -1.292846 10 1 0 -3.309526 -1.936648 -0.387434 11 16 0 1.983406 -0.288267 -0.097423 12 8 0 1.687519 -1.278707 -1.122127 13 8 0 1.521836 1.312207 -0.334847 14 6 0 0.369011 1.893092 0.312798 15 1 0 0.666551 2.160787 1.344111 16 1 0 0.193909 2.818859 -0.268023 17 6 0 0.833926 -0.650717 1.319399 18 1 0 1.103277 -0.008771 2.173635 19 1 0 0.965958 -1.691431 1.655079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410663 0.000000 3 H 2.164056 3.420412 0.000000 4 C 1.402311 2.431590 1.088162 0.000000 5 C 2.437995 1.399307 3.899595 2.811443 0.000000 6 C 2.801695 2.415320 3.414557 2.428817 1.395876 7 C 2.418169 2.790047 2.158420 1.395559 2.423696 8 H 3.425425 2.162406 4.988360 3.900213 1.088779 9 H 3.889678 3.402812 4.308886 3.411814 2.156902 10 H 3.404823 3.879203 2.482736 2.154545 3.408300 11 S 2.649534 3.020157 4.028226 3.680549 4.205059 12 O 3.045997 3.568315 3.801814 3.581789 4.435570 13 O 2.868277 2.393289 4.823650 4.128130 3.465967 14 C 2.476377 1.495378 4.635228 3.768460 2.532731 15 H 2.853883 2.183373 4.961590 4.210103 3.311192 16 H 3.432004 2.192986 5.552042 4.601184 2.694340 17 C 1.483159 2.476348 2.759587 2.523970 3.766562 18 H 2.171694 2.829422 3.575882 3.322137 4.190701 19 H 2.171219 3.426743 2.450643 2.673978 4.597637 6 7 8 9 10 6 C 0.000000 7 C 1.400957 0.000000 8 H 2.159320 3.411618 0.000000 9 H 1.088439 2.160182 2.487650 0.000000 10 H 2.159459 1.089615 4.308126 2.483193 0.000000 11 S 4.885374 4.665777 4.853640 5.875174 5.551251 12 O 4.772273 4.396597 5.158175 5.660322 5.093439 13 O 4.533631 4.798366 3.786127 5.431712 5.822360 14 C 3.792683 4.270386 2.766620 4.673767 5.356199 15 H 4.530988 4.885547 3.548785 5.445683 5.966273 16 H 4.067199 4.842094 2.475616 4.759152 5.907890 17 C 4.269871 3.782657 4.633462 5.354592 4.662091 18 H 4.882526 4.533972 4.933324 5.961811 5.454229 19 H 4.840946 4.054199 5.550719 5.907550 4.744655 11 12 13 14 15 11 S 0.000000 12 O 1.455520 0.000000 13 O 1.682539 2.712950 0.000000 14 C 2.744609 3.722604 1.444256 0.000000 15 H 3.132091 4.353714 2.066519 1.106254 0.000000 16 H 3.589657 4.444143 2.009441 1.106824 1.804280 17 C 1.860123 2.661586 2.657596 2.774951 2.816590 18 H 2.451622 3.579961 2.865773 2.760243 2.363434 19 H 2.464819 2.898943 3.645634 3.873869 3.876329 16 17 18 19 16 H 0.000000 17 C 3.868783 0.000000 18 H 3.845014 1.101982 0.000000 19 H 4.963576 1.101453 1.766097 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): 1.8080318 0.8572298 0.7076669 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 346.3483054173 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.708363157044E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.72D-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 0.000447260 -0.001300144 -0.002174781 2 6 0.000963321 -0.001325794 -0.002593496 3 1 -0.000047677 -0.000060768 -0.000071817 4 6 -0.000465180 -0.000653349 -0.000703520 5 6 -0.000016475 -0.000631018 -0.000556496 6 6 -0.001686347 0.000281071 0.001888036 7 6 -0.001863292 0.000198982 0.001702440 8 1 0.000009583 -0.000051447 -0.000047956 9 1 -0.000224152 0.000090724 0.000345926 10 1 -0.000249223 0.000087551 0.000308360 11 16 0.003420898 0.000424853 0.005952436 12 8 -0.002605140 0.004919848 -0.000417637 13 8 0.002620239 0.000503534 0.000068520 14 6 0.000343015 -0.000453909 -0.002688756 15 1 -0.000145614 0.000109122 -0.000238423 16 1 0.000007307 -0.000131639 -0.000349200 17 6 -0.000240507 -0.001553070 -0.000345340 18 1 -0.000218388 -0.000284228 0.000088408 19 1 -0.000049628 -0.000170318 -0.000166703 ------------------------------------------------------------------- Cartesian Forces: Max 0.005952436 RMS 0.001494471 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004563172 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 5.57410 # 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 -0.515656 -0.377941 0.765720 2 6 0 -0.758895 0.911683 0.248188 3 1 0 -1.285877 -2.389684 0.971564 4 6 0 -1.465001 -1.392105 0.575537 5 6 0 -1.940003 1.181065 -0.451800 6 6 0 -2.852980 0.151146 -0.685406 7 6 0 -2.612797 -1.130712 -0.174322 8 1 0 -2.127391 2.178414 -0.846360 9 1 0 -3.747406 0.340657 -1.276006 10 1 0 -3.322860 -1.933091 -0.372339 11 16 0 1.988790 -0.287647 -0.088433 12 8 0 1.680181 -1.263503 -1.124103 13 8 0 1.530513 1.313557 -0.333835 14 6 0 0.370358 1.890980 0.301568 15 1 0 0.659226 2.166635 1.333412 16 1 0 0.194302 2.812549 -0.286031 17 6 0 0.832649 -0.656686 1.317971 18 1 0 1.093212 -0.020311 2.179009 19 1 0 0.963434 -1.699679 1.648038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410722 0.000000 3 H 2.163960 3.420527 0.000000 4 C 1.402124 2.431703 1.088158 0.000000 5 C 2.437545 1.399131 3.899244 2.811094 0.000000 6 C 2.801568 2.415617 3.414262 2.428598 1.396006 7 C 2.418335 2.790492 2.158422 1.395726 2.423625 8 H 3.425120 2.162273 4.988037 3.899892 1.088805 9 H 3.889633 3.403005 4.308766 3.411752 2.156921 10 H 3.405006 3.879653 2.482711 2.154710 3.408310 11 S 2.647637 3.016865 4.033063 3.686374 4.210055 12 O 3.029414 3.544532 3.802315 3.577357 4.419687 13 O 2.873499 2.396173 4.832196 4.137713 3.475048 14 C 2.479610 1.495689 4.638545 3.771240 2.531662 15 H 2.859631 2.182586 4.967334 4.213234 3.303684 16 H 3.433577 2.192548 5.552991 4.601598 2.691557 17 C 1.483444 2.477342 2.758883 2.524132 3.767893 18 H 2.171115 2.833193 3.568181 3.316232 4.191045 19 H 2.170986 3.427128 2.448085 2.672481 4.597603 6 7 8 9 10 6 C 0.000000 7 C 1.400733 0.000000 8 H 2.159213 3.411388 0.000000 9 H 1.088449 2.160086 2.487247 0.000000 10 H 2.159361 1.089593 4.307936 2.483301 0.000000 11 S 4.898127 4.678967 4.857865 5.891438 5.567919 12 O 4.768987 4.398792 5.140188 5.661723 5.103324 13 O 4.548606 4.813202 3.793537 5.448914 5.839302 14 C 3.793554 4.272740 2.763893 4.674209 5.358874 15 H 4.524756 4.883840 3.537906 5.437064 5.964424 16 H 4.065525 4.841652 2.471103 4.756823 5.907536 17 C 4.271999 3.784539 4.635078 5.357267 4.664184 18 H 4.879211 4.528318 4.935537 5.958105 5.446999 19 H 4.841026 4.053905 5.551110 5.908047 4.744336 11 12 13 14 15 11 S 0.000000 12 O 1.456073 0.000000 13 O 1.683477 2.699660 0.000000 14 C 2.741868 3.701208 1.443299 0.000000 15 H 3.132552 4.341380 2.065574 1.106406 0.000000 16 H 3.587541 4.418642 2.008662 1.107049 1.804427 17 C 1.857639 2.655233 2.664082 2.781616 2.828684 18 H 2.452513 3.577794 2.878336 2.774948 2.384556 19 H 2.461812 2.896332 3.650889 3.880407 3.891005 16 17 18 19 16 H 0.000000 17 C 3.875035 0.000000 18 H 3.861290 1.101932 0.000000 19 H 4.969144 1.101764 1.766084 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): 1.8163713 0.8555225 0.7063616 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 346.3660406823 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000506 -0.000202 -0.000065 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.715463038300E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-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 0.000251294 -0.001096366 -0.001799656 2 6 0.000757337 -0.001171580 -0.002320319 3 1 -0.000044235 -0.000054016 -0.000070438 4 6 -0.000512329 -0.000554633 -0.000600296 5 6 -0.000070572 -0.000637938 -0.000619983 6 6 -0.001632233 0.000252058 0.001763216 7 6 -0.001766509 0.000174188 0.001600113 8 1 0.000012119 -0.000058497 -0.000072501 9 1 -0.000207488 0.000082519 0.000326438 10 1 -0.000225358 0.000078233 0.000284421 11 16 0.003059131 0.000211446 0.004898815 12 8 -0.001847168 0.004439120 -0.000633205 13 8 0.002598427 0.000362066 0.000548118 14 6 0.000297328 -0.000481481 -0.002425009 15 1 -0.000147685 0.000099972 -0.000224142 16 1 0.000020777 -0.000137640 -0.000326737 17 6 -0.000308287 -0.001177438 -0.000273642 18 1 -0.000189287 -0.000204943 0.000059644 19 1 -0.000045263 -0.000125071 -0.000114837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898815 RMS 0.001308559 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005032575 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 5.83970 # 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 -0.514720 -0.382857 0.757518 2 6 0 -0.755473 0.906223 0.237341 3 1 0 -1.288385 -2.392708 0.967858 4 6 0 -1.467494 -1.394666 0.572991 5 6 0 -1.940388 1.178143 -0.454940 6 6 0 -2.860876 0.152191 -0.677049 7 6 0 -2.621300 -1.129843 -0.166679 8 1 0 -2.126660 2.175116 -0.851062 9 1 0 -3.760575 0.345215 -1.258440 10 1 0 -3.336536 -1.929548 -0.356605 11 16 0 1.994145 -0.287341 -0.080079 12 8 0 1.674524 -1.248200 -1.126994 13 8 0 1.540046 1.314691 -0.331076 14 6 0 0.371559 1.888620 0.290176 15 1 0 0.650783 2.172945 1.322516 16 1 0 0.195228 2.805465 -0.305084 17 6 0 0.831016 -0.661836 1.316559 18 1 0 1.083368 -0.029625 2.183087 19 1 0 0.960826 -1.706469 1.642553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410770 0.000000 3 H 2.163862 3.420613 0.000000 4 C 1.401993 2.431815 1.088157 0.000000 5 C 2.437069 1.399006 3.898773 2.810626 0.000000 6 C 2.801555 2.416070 3.413936 2.428350 1.396140 7 C 2.418637 2.791076 2.158394 1.395891 2.423537 8 H 3.424779 2.162144 4.987603 3.899458 1.088837 9 H 3.889698 3.403340 4.308636 3.411678 2.156956 10 H 3.405315 3.880239 2.482668 2.154894 3.408319 11 S 2.646714 3.014258 4.038038 3.692643 4.215295 12 O 3.015458 3.522476 3.804883 3.575427 4.405268 13 O 2.879022 2.399865 4.840667 4.147680 3.485313 14 C 2.482641 1.496027 4.641598 3.773866 2.530825 15 H 2.865265 2.181684 4.973061 4.216246 3.295930 16 H 3.434901 2.192072 5.553601 4.601821 2.689143 17 C 1.483698 2.477997 2.758509 2.524496 3.768874 18 H 2.170462 2.836031 3.561763 3.310987 4.190583 19 H 2.170823 3.427311 2.446444 2.671689 4.597554 6 7 8 9 10 6 C 0.000000 7 C 1.400530 0.000000 8 H 2.159069 3.411129 0.000000 9 H 1.088453 2.160020 2.486799 0.000000 10 H 2.159300 1.089571 4.307732 2.483478 0.000000 11 S 4.911292 4.692509 4.862010 5.908084 5.584754 12 O 4.767956 4.403443 5.122912 5.665381 5.115511 13 O 4.564999 4.829034 3.802032 5.467766 5.857200 14 C 3.794647 4.275165 2.761450 4.674916 5.361595 15 H 4.518126 4.881868 3.526846 5.427892 5.962266 16 H 4.064233 4.841346 2.467103 4.755007 5.907314 17 C 4.274013 3.786491 4.636240 5.359802 4.666376 18 H 4.875500 4.522880 4.936722 5.953855 5.440156 19 H 4.841548 4.054312 5.551341 5.909043 4.744863 11 12 13 14 15 11 S 0.000000 12 O 1.456516 0.000000 13 O 1.683957 2.687003 0.000000 14 C 2.739467 3.680452 1.442466 0.000000 15 H 3.134469 4.330402 2.064401 1.106586 0.000000 16 H 3.584992 4.392727 2.007888 1.107263 1.804631 17 C 1.855725 2.650713 2.669098 2.787362 2.840511 18 H 2.453131 3.576454 2.887344 2.787373 2.403960 19 H 2.459499 2.896509 3.654876 3.885978 3.904920 16 17 18 19 16 H 0.000000 17 C 3.880222 0.000000 18 H 3.875244 1.101926 0.000000 19 H 4.973628 1.101990 1.766069 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): 1.8248152 0.8534131 0.7048584 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 346.3653316451 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.721770997491E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-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 0.000127742 -0.000926969 -0.001539555 2 6 0.000597283 -0.001030888 -0.002098849 3 1 -0.000044215 -0.000044470 -0.000057368 4 6 -0.000539002 -0.000455695 -0.000466751 5 6 -0.000118577 -0.000615214 -0.000647315 6 6 -0.001529026 0.000224792 0.001620379 7 6 -0.001645699 0.000163823 0.001518303 8 1 0.000009949 -0.000060993 -0.000084455 9 1 -0.000186747 0.000073223 0.000301814 10 1 -0.000202550 0.000071811 0.000265450 11 16 0.002672265 0.000012178 0.004028203 12 8 -0.001198347 0.003945078 -0.000777602 13 8 0.002484078 0.000296448 0.000952058 14 6 0.000231650 -0.000454405 -0.002181854 15 1 -0.000152283 0.000095070 -0.000213009 16 1 0.000028987 -0.000139386 -0.000303784 17 6 -0.000331092 -0.000913127 -0.000270691 18 1 -0.000162497 -0.000147584 0.000035245 19 1 -0.000041920 -0.000093691 -0.000080218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028203 RMS 0.001149748 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005790010 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.10531 # 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 -0.514211 -0.387497 0.749568 2 6 0 -0.752435 0.900849 0.226319 3 1 0 -1.291248 -2.395435 0.964760 4 6 0 -1.470397 -1.397003 0.570904 5 6 0 -1.941036 1.175058 -0.458530 6 6 0 -2.869090 0.153198 -0.668514 7 6 0 -2.630135 -1.128907 -0.158532 8 1 0 -2.126029 2.171432 -0.856845 9 1 0 -3.774025 0.349683 -1.240542 10 1 0 -3.350461 -1.925949 -0.340111 11 16 0 1.999364 -0.287361 -0.072381 12 8 0 1.670638 -1.233079 -1.130690 13 8 0 1.550169 1.315755 -0.326502 14 6 0 0.372491 1.886203 0.278694 15 1 0 0.641056 2.179916 1.311451 16 1 0 0.196543 2.797778 -0.325090 17 6 0 0.829139 -0.666405 1.314932 18 1 0 1.073870 -0.037212 2.185891 19 1 0 0.958085 -1.712183 1.638138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410807 0.000000 3 H 2.163772 3.420687 0.000000 4 C 1.401897 2.431940 1.088156 0.000000 5 C 2.436577 1.398921 3.898256 2.810112 0.000000 6 C 2.801565 2.416596 3.413604 2.428089 1.396273 7 C 2.418981 2.791734 2.158354 1.396045 2.423451 8 H 3.424419 2.162033 4.987121 3.898980 1.088870 9 H 3.889777 3.403744 4.308505 3.411591 2.156997 10 H 3.405664 3.880898 2.482631 2.155080 3.408335 11 S 2.646447 3.012218 4.043237 3.699238 4.220726 12 O 3.003988 3.502342 3.809823 3.576086 4.392620 13 O 2.884555 2.404109 4.849117 4.157909 3.496532 14 C 2.485492 1.496370 4.644473 3.776382 2.530144 15 H 2.870882 2.180674 4.978738 4.219122 3.287821 16 H 3.435991 2.191563 5.553980 4.601921 2.687055 17 C 1.483918 2.478455 2.758298 2.524919 3.769618 18 H 2.169729 2.838181 3.556144 3.306132 4.189537 19 H 2.170715 3.427397 2.445357 2.671302 4.597508 6 7 8 9 10 6 C 0.000000 7 C 1.400348 0.000000 8 H 2.158907 3.410866 0.000000 9 H 1.088453 2.159968 2.486339 0.000000 10 H 2.159263 1.089549 4.307526 2.483684 0.000000 11 S 4.924562 4.706153 4.866201 5.924732 5.601542 12 O 4.769119 4.410509 5.106894 5.671116 5.129962 13 O 4.582397 4.845568 3.811546 5.487787 5.875798 14 C 3.795834 4.277595 2.759240 4.675742 5.364307 15 H 4.510984 4.879534 3.515443 5.418059 5.959697 16 H 4.063231 4.841147 2.463618 4.753591 5.907204 17 C 4.275828 3.788348 4.637128 5.362089 4.668476 18 H 4.871429 4.517496 4.937176 5.949136 5.433481 19 H 4.842268 4.055065 5.551501 5.910242 4.745812 11 12 13 14 15 11 S 0.000000 12 O 1.456867 0.000000 13 O 1.684142 2.675404 0.000000 14 C 2.737581 3.660802 1.441735 0.000000 15 H 3.138064 4.321184 2.063044 1.106789 0.000000 16 H 3.582193 4.366893 2.007162 1.107466 1.804885 17 C 1.854114 2.647698 2.672666 2.792512 2.852531 18 H 2.453346 3.575743 2.893009 2.798010 2.422320 19 H 2.457693 2.898910 3.657701 3.890937 3.918631 16 17 18 19 16 H 0.000000 17 C 3.884638 0.000000 18 H 3.887402 1.101974 0.000000 19 H 4.977344 1.102153 1.766060 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): 1.8332091 0.8509905 0.7031786 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 346.3473218646 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.727400783107E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 0.000047747 -0.000783578 -0.001344536 2 6 0.000470853 -0.000903155 -0.001905845 3 1 -0.000045540 -0.000034158 -0.000039395 4 6 -0.000552806 -0.000360099 -0.000326884 5 6 -0.000157460 -0.000578135 -0.000650912 6 6 -0.001400836 0.000198500 0.001466344 7 6 -0.001518158 0.000161405 0.001447100 8 1 0.000005819 -0.000060670 -0.000088804 9 1 -0.000164761 0.000063758 0.000273709 10 1 -0.000181311 0.000067573 0.000249700 11 16 0.002312936 -0.000132303 0.003292116 12 8 -0.000663649 0.003462323 -0.000857824 13 8 0.002314713 0.000268778 0.001273489 14 6 0.000164142 -0.000402736 -0.001961401 15 1 -0.000156100 0.000091627 -0.000205138 16 1 0.000034572 -0.000139304 -0.000280785 17 6 -0.000331819 -0.000737435 -0.000297294 18 1 -0.000138607 -0.000109399 0.000016231 19 1 -0.000039733 -0.000072992 -0.000059871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462323 RMS 0.001014228 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006856975 at pt 72 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.37095 # 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 -0.514034 -0.391853 0.741783 2 6 0 -0.749754 0.895600 0.215153 3 1 0 -1.294575 -2.397725 0.962662 4 6 0 -1.473703 -1.399050 0.569418 5 6 0 -1.941939 1.171878 -0.462502 6 6 0 -2.877444 0.154152 -0.659960 7 6 0 -2.639207 -1.127867 -0.149866 8 1 0 -2.125606 2.167477 -0.863450 9 1 0 -3.787460 0.353967 -1.222694 10 1 0 -3.364562 -1.922237 -0.322802 11 16 0 2.004403 -0.287653 -0.065367 12 8 0 1.668521 -1.218366 -1.135046 13 8 0 1.560652 1.316833 -0.320140 14 6 0 0.373086 1.883847 0.267177 15 1 0 0.630026 2.187648 1.300207 16 1 0 0.198160 2.789598 -0.345950 17 6 0 0.827094 -0.670629 1.312935 18 1 0 1.064817 -0.043651 2.187545 19 1 0 0.955172 -1.717219 1.634257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410829 0.000000 3 H 2.163690 3.420758 0.000000 4 C 1.401827 2.432082 1.088154 0.000000 5 C 2.436077 1.398876 3.897722 2.809586 0.000000 6 C 2.801556 2.417154 3.413276 2.427817 1.396397 7 C 2.419322 2.792434 2.158308 1.396177 2.423376 8 H 3.424049 2.161950 4.986619 3.898487 1.088904 9 H 3.889825 3.404178 4.308371 3.411482 2.157039 10 H 3.406013 3.881600 2.482609 2.155256 3.408360 11 S 2.646671 3.010674 4.048765 3.706126 4.226294 12 O 2.994854 3.484241 3.817224 3.579303 4.381895 13 O 2.889915 2.408724 4.857555 4.168290 3.508479 14 C 2.488181 1.496700 4.647220 3.778808 2.529560 15 H 2.876549 2.179569 4.984343 4.221863 3.279320 16 H 3.436861 2.191029 5.554191 4.601934 2.685261 17 C 1.484101 2.478840 2.758085 2.525288 3.770220 18 H 2.168927 2.839928 3.550878 3.301443 4.188179 19 H 2.170639 3.427456 2.444482 2.671058 4.597449 6 7 8 9 10 6 C 0.000000 7 C 1.400188 0.000000 8 H 2.158737 3.410613 0.000000 9 H 1.088451 2.159925 2.485887 0.000000 10 H 2.159248 1.089527 4.307328 2.483899 0.000000 11 S 4.937728 4.719768 4.870480 5.941107 5.618177 12 O 4.772348 4.419874 5.092455 5.678701 5.146562 13 O 4.600435 4.862547 3.821948 5.508541 5.894855 14 C 3.797022 4.279984 2.757214 4.676580 5.366970 15 H 4.503299 4.876806 3.503617 5.407550 5.956681 16 H 4.062452 4.841036 2.460637 4.752489 5.907191 17 C 4.277404 3.790000 4.637881 5.364077 4.670346 18 H 4.867118 4.512074 4.937253 5.944108 5.426815 19 H 4.842975 4.055859 5.551631 5.911391 4.746811 11 12 13 14 15 11 S 0.000000 12 O 1.457139 0.000000 13 O 1.684102 2.665134 0.000000 14 C 2.736274 3.642541 1.441097 0.000000 15 H 3.143377 4.313914 2.061530 1.107007 0.000000 16 H 3.579206 4.341475 2.006512 1.107659 1.805183 17 C 1.852685 2.645869 2.674892 2.797335 2.865091 18 H 2.453155 3.575475 2.895730 2.807411 2.440309 19 H 2.456270 2.902888 3.659473 3.895563 3.932594 16 17 18 19 16 H 0.000000 17 C 3.888526 0.000000 18 H 3.898332 1.102069 0.000000 19 H 4.980531 1.102271 1.766064 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): 1.8414391 0.8483235 0.7013435 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 346.3130852458 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000556 -0.000123 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.732447639841E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 -0.000006263 -0.000663282 -0.001185932 2 6 0.000370618 -0.000790085 -0.001728143 3 1 -0.000047251 -0.000024269 -0.000020690 4 6 -0.000558817 -0.000271925 -0.000194300 5 6 -0.000184335 -0.000536148 -0.000639510 6 6 -0.001263858 0.000174560 0.001309037 7 6 -0.001393393 0.000163601 0.001379021 8 1 0.000001738 -0.000058827 -0.000088945 9 1 -0.000143436 0.000054962 0.000243934 10 1 -0.000161830 0.000064893 0.000235490 11 16 0.002000478 -0.000215008 0.002670878 12 8 -0.000238687 0.003010170 -0.000886073 13 8 0.002114154 0.000259106 0.001509315 14 6 0.000104870 -0.000344915 -0.001763484 15 1 -0.000157402 0.000088042 -0.000200002 16 1 0.000038683 -0.000138647 -0.000257803 17 6 -0.000319800 -0.000626156 -0.000334860 18 1 -0.000117511 -0.000085939 0.000002306 19 1 -0.000037958 -0.000060132 -0.000050241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010170 RMS 0.000899107 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008214446 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.63660 # 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 -0.514129 -0.395933 0.734146 2 6 0 -0.747404 0.890492 0.203923 3 1 0 -1.298441 -2.399498 0.961788 4 6 0 -1.477409 -1.400764 0.568624 5 6 0 -1.943064 1.168643 -0.466797 6 6 0 -2.885798 0.155055 -0.651532 7 6 0 -2.648447 -1.126687 -0.140707 8 1 0 -2.125403 2.163325 -0.870704 9 1 0 -3.800642 0.358021 -1.205229 10 1 0 -3.378780 -1.918358 -0.304703 11 16 0 2.009256 -0.288131 -0.059044 12 8 0 1.668097 -1.204216 -1.139905 13 8 0 1.571283 1.317972 -0.312111 14 6 0 0.373327 1.881611 0.255671 15 1 0 0.617796 2.196150 1.288758 16 1 0 0.200024 2.780992 -0.367541 17 6 0 0.824944 -0.674718 1.310475 18 1 0 1.056282 -0.049497 2.188216 19 1 0 0.952087 -1.721940 1.630411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410831 0.000000 3 H 2.163617 3.420824 0.000000 4 C 1.401782 2.432236 1.088153 0.000000 5 C 2.435574 1.398870 3.897182 2.809054 0.000000 6 C 2.801519 2.417726 3.412952 2.427532 1.396508 7 C 2.419646 2.793161 2.158253 1.396280 2.423312 8 H 3.423676 2.161899 4.986105 3.897986 1.088935 9 H 3.889832 3.404629 4.308234 3.411347 2.157078 10 H 3.406349 3.882330 2.482600 2.155415 3.408392 11 S 2.647308 3.009564 4.054729 3.713321 4.231937 12 O 2.987892 3.468186 3.827030 3.584956 4.373102 13 O 2.895008 2.413574 4.865976 4.178725 3.520918 14 C 2.490728 1.497008 4.649872 3.781158 2.529022 15 H 2.882315 2.178389 4.989874 4.224484 3.270435 16 H 3.437525 2.190474 5.554276 4.601876 2.683719 17 C 1.484247 2.479238 2.757755 2.525532 3.770749 18 H 2.168070 2.841528 3.545611 3.296755 4.186770 19 H 2.170569 3.427526 2.443567 2.670767 4.597353 6 7 8 9 10 6 C 0.000000 7 C 1.400050 0.000000 8 H 2.158561 3.410374 0.000000 9 H 1.088446 2.159888 2.485449 0.000000 10 H 2.159251 1.089506 4.307140 2.484113 0.000000 11 S 4.950657 4.733291 4.874816 5.957026 5.634618 12 O 4.777456 4.431361 5.079709 5.687878 5.165126 13 O 4.618782 4.879740 3.833032 5.529624 5.914137 14 C 3.798145 4.282300 2.755310 4.677347 5.369553 15 H 4.495104 4.873700 3.491345 5.396413 5.953227 16 H 4.061833 4.840991 2.458108 4.751614 5.907256 17 C 4.278738 3.791391 4.638597 5.365758 4.671909 18 H 4.862716 4.506578 4.937276 5.938961 5.420061 19 H 4.843524 4.056480 5.551739 5.912319 4.747594 11 12 13 14 15 11 S 0.000000 12 O 1.457348 0.000000 13 O 1.683873 2.656322 0.000000 14 C 2.735524 3.625795 1.440543 0.000000 15 H 3.150298 4.308598 2.059882 1.107234 0.000000 16 H 3.576032 4.316673 2.005954 1.107841 1.805519 17 C 1.851385 2.644927 2.675934 2.802034 2.878414 18 H 2.452607 3.575483 2.896003 2.816086 2.458500 19 H 2.455132 2.907809 3.660308 3.900058 3.947138 16 17 18 19 16 H 0.000000 17 C 3.892068 0.000000 18 H 3.908547 1.102202 0.000000 19 H 4.983352 1.102360 1.766089 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): 1.8494298 0.8454675 0.6993769 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 346.2639691101 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000569 -0.000109 -0.000099 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.736991508350E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-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 -0.000044176 -0.000564772 -0.001049108 2 6 0.000291892 -0.000692709 -0.001560311 3 1 -0.000048894 -0.000015391 -0.000003550 4 6 -0.000559208 -0.000194290 -0.000076362 5 6 -0.000198098 -0.000494175 -0.000618682 6 6 -0.001127787 0.000154253 0.001155382 7 6 -0.001275750 0.000168728 0.001309757 8 1 -0.000001246 -0.000056265 -0.000086845 9 1 -0.000123791 0.000047342 0.000214163 10 1 -0.000144170 0.000063294 0.000221763 11 16 0.001737467 -0.000245120 0.002154023 12 8 0.000087008 0.002602211 -0.000876376 13 8 0.001897694 0.000256230 0.001661429 14 6 0.000058034 -0.000290875 -0.001586565 15 1 -0.000155534 0.000083522 -0.000196686 16 1 0.000041768 -0.000137827 -0.000234875 17 6 -0.000300098 -0.000558669 -0.000372287 18 1 -0.000099102 -0.000072773 -0.000007253 19 1 -0.000036009 -0.000052713 -0.000047617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602211 RMS 0.000801345 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009833329 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.90227 # 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 -0.514455 -0.399768 0.726679 2 6 0 -0.745352 0.885522 0.192722 3 1 0 -1.302897 -2.400725 0.962236 4 6 0 -1.481514 -1.402129 0.568562 5 6 0 -1.944353 1.165377 -0.471366 6 6 0 -2.894044 0.155918 -0.643344 7 6 0 -2.657805 -1.125338 -0.131102 8 1 0 -2.125361 2.159023 -0.878489 9 1 0 -3.813393 0.361841 -1.188410 10 1 0 -3.393067 -1.914266 -0.285894 11 16 0 2.013937 -0.288701 -0.053389 12 8 0 1.669236 -1.190706 -1.145125 13 8 0 1.581867 1.319191 -0.302615 14 6 0 0.373228 1.879508 0.244212 15 1 0 0.604544 2.205361 1.277070 16 1 0 0.202091 2.771998 -0.389715 17 6 0 0.822740 -0.678843 1.307507 18 1 0 1.048307 -0.055224 2.188086 19 1 0 0.948861 -1.726641 1.626195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410813 0.000000 3 H 2.163552 3.420881 0.000000 4 C 1.401760 2.432394 1.088153 0.000000 5 C 2.435076 1.398905 3.896635 2.808515 0.000000 6 C 2.801463 2.418307 3.412632 2.427235 1.396602 7 C 2.419956 2.793903 2.158188 1.396354 2.423255 8 H 3.423302 2.161880 4.985581 3.897474 1.088966 9 H 3.889808 3.405091 4.308090 3.411188 2.157112 10 H 3.406673 3.883076 2.482596 2.155555 3.408427 11 S 2.648322 3.008828 4.061222 3.720850 4.237582 12 O 2.982908 3.454098 3.839100 3.592861 4.366131 13 O 2.899799 2.418549 4.874371 4.189133 3.533605 14 C 2.493161 1.497291 4.652456 3.783439 2.528481 15 H 2.888215 2.177155 4.995346 4.227010 3.261207 16 H 3.438005 2.189903 5.554262 4.601757 2.682372 17 C 1.484363 2.479697 2.757249 2.525622 3.771252 18 H 2.167175 2.843184 3.540091 3.291961 4.185519 19 H 2.170487 3.427623 2.442467 2.670321 4.597196 6 7 8 9 10 6 C 0.000000 7 C 1.399935 0.000000 8 H 2.158379 3.410149 0.000000 9 H 1.088441 2.159858 2.485029 0.000000 10 H 2.159272 1.089486 4.306963 2.484325 0.000000 11 S 4.963266 4.746701 4.879132 5.972374 5.650860 12 O 4.784214 4.444750 5.068605 5.698377 5.185435 13 O 4.637142 4.896934 3.844541 5.550675 5.933422 14 C 3.799156 4.284521 2.753458 4.677982 5.372030 15 H 4.486461 4.870259 3.478644 5.384731 5.949377 16 H 4.061313 4.840983 2.455946 4.750883 5.907370 17 C 4.279852 3.792512 4.639328 5.367155 4.673139 18 H 4.858366 4.501005 4.937504 5.933869 5.413171 19 H 4.843837 4.056808 5.551817 5.912937 4.748013 11 12 13 14 15 11 S 0.000000 12 O 1.457505 0.000000 13 O 1.683483 2.648970 0.000000 14 C 2.735256 3.610556 1.440065 0.000000 15 H 3.158616 4.305099 2.058121 1.107467 0.000000 16 H 3.572643 4.292574 2.005497 1.108012 1.805884 17 C 1.850189 2.644611 2.675988 2.806745 2.892607 18 H 2.451768 3.575636 2.894356 2.824459 2.477322 19 H 2.454193 2.913140 3.660342 3.904554 3.962460 16 17 18 19 16 H 0.000000 17 C 3.895392 0.000000 18 H 3.918460 1.102361 0.000000 19 H 4.985912 1.102429 1.766139 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): 1.8571412 0.8424697 0.6973052 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 346.2016847736 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.741097810334E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 -0.000071213 -0.000485929 -0.000927149 2 6 0.000231025 -0.000610762 -0.001401095 3 1 -0.000050182 -0.000007768 0.000010935 4 6 -0.000554569 -0.000128744 0.000023241 5 6 -0.000199911 -0.000454341 -0.000591821 6 6 -0.000997872 0.000138208 0.001010441 7 6 -0.001166344 0.000175451 0.001237630 8 1 -0.000002834 -0.000053440 -0.000083532 9 1 -0.000106225 0.000041061 0.000185699 10 1 -0.000128239 0.000062423 0.000208024 11 16 0.001518401 -0.000237750 0.001732330 12 8 0.000327221 0.002245803 -0.000841740 13 8 0.001676031 0.000253641 0.001736773 14 6 0.000024345 -0.000245030 -0.001428458 15 1 -0.000150540 0.000077828 -0.000194191 16 1 0.000044001 -0.000136789 -0.000212155 17 6 -0.000276148 -0.000518883 -0.000402725 18 1 -0.000083284 -0.000066219 -0.000013319 19 1 -0.000033664 -0.000048761 -0.000048886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245803 RMS 0.000717748 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011674632 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.16797 # 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 -0.514981 -0.403402 0.719413 2 6 0 -0.743559 0.880667 0.181639 3 1 0 -1.307967 -2.401416 0.964010 4 6 0 -1.486009 -1.403150 0.569236 5 6 0 -1.945738 1.162089 -0.476164 6 6 0 -2.902107 0.156760 -0.635476 7 6 0 -2.667242 -1.123793 -0.121111 8 1 0 -2.125389 2.154602 -0.886722 9 1 0 -3.825598 0.365457 -1.172413 10 1 0 -3.407390 -1.909912 -0.266480 11 16 0 2.018468 -0.289284 -0.048348 12 8 0 1.671779 -1.177838 -1.150592 13 8 0 1.592236 1.320484 -0.291904 14 6 0 0.372825 1.877520 0.232824 15 1 0 0.590491 2.215180 1.265105 16 1 0 0.204329 2.762641 -0.412325 17 6 0 0.820524 -0.683134 1.304032 18 1 0 1.040897 -0.061199 2.187336 19 1 0 0.945542 -1.731548 1.621329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410774 0.000000 3 H 2.163496 3.420925 0.000000 4 C 1.401764 2.432547 1.088154 0.000000 5 C 2.434591 1.398977 3.896078 2.807964 0.000000 6 C 2.801406 2.418894 3.412316 2.426930 1.396678 7 C 2.420262 2.794651 2.158109 1.396399 2.423198 8 H 3.422933 2.161888 4.985046 3.896950 1.088996 9 H 3.889773 3.405564 4.307941 3.411010 2.157142 10 H 3.406991 3.883831 2.482591 2.155676 3.408458 11 S 2.649688 3.008400 4.068309 3.728734 4.243163 12 O 2.979697 3.441823 3.853254 3.602804 4.360796 13 O 2.904292 2.423556 4.882728 4.199445 3.546308 14 C 2.495511 1.497548 4.654996 3.785661 2.527892 15 H 2.894274 2.175894 5.000776 4.229468 3.251688 16 H 3.438323 2.189317 5.554171 4.601578 2.681162 17 C 1.484454 2.480241 2.756553 2.525557 3.771757 18 H 2.166255 2.845034 3.534163 3.286995 4.184574 19 H 2.170380 3.427745 2.441126 2.669678 4.596967 6 7 8 9 10 6 C 0.000000 7 C 1.399839 0.000000 8 H 2.158190 3.409932 0.000000 9 H 1.088435 2.159836 2.484627 0.000000 10 H 2.159306 1.089466 4.306797 2.484535 0.000000 11 S 4.975513 4.759997 4.883339 5.987095 5.666917 12 O 4.792382 4.459804 5.058979 5.709938 5.207259 13 O 4.655257 4.913941 3.856203 5.571383 5.952510 14 C 3.800019 4.286625 2.751587 4.678438 5.374381 15 H 4.477449 4.866535 3.465550 5.372599 5.945183 16 H 4.060832 4.840981 2.454048 4.750215 5.907499 17 C 4.280782 3.793379 4.640102 5.368312 4.674051 18 H 4.854180 4.495368 4.938115 5.928974 5.406128 19 H 4.843891 4.056805 5.551855 5.913222 4.748016 11 12 13 14 15 11 S 0.000000 12 O 1.457623 0.000000 13 O 1.682957 2.642969 0.000000 14 C 2.735367 3.596711 1.439650 0.000000 15 H 3.168062 4.303179 2.056271 1.107700 0.000000 16 H 3.569009 4.269171 2.005145 1.108173 1.806269 17 C 1.849086 2.644721 2.675263 2.811559 2.907688 18 H 2.450704 3.575844 2.891306 2.832855 2.497053 19 H 2.453388 2.918486 3.659723 3.909133 3.978645 16 17 18 19 16 H 0.000000 17 C 3.898582 0.000000 18 H 3.928378 1.102540 0.000000 19 H 4.988274 1.102488 1.766217 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): 1.8645626 0.8393697 0.6951562 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 346.1282190902 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.744818478559E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 -0.000090344 -0.000423816 -0.000816892 2 6 0.000184574 -0.000542415 -0.001250978 3 1 -0.000050903 -0.000001422 0.000022378 4 6 -0.000544592 -0.000075321 0.000103382 5 6 -0.000192260 -0.000417275 -0.000560856 6 6 -0.000876851 0.000126061 0.000877407 7 6 -0.001064739 0.000182647 0.001162370 8 1 -0.000003190 -0.000050570 -0.000079504 9 1 -0.000090759 0.000036026 0.000159420 10 1 -0.000113836 0.000061973 0.000194122 11 16 0.001335010 -0.000208137 0.001394913 12 8 0.000496687 0.001942360 -0.000792366 13 8 0.001457420 0.000247879 0.001746272 14 6 0.000002522 -0.000208425 -0.001286823 15 1 -0.000142868 0.000071049 -0.000191691 16 1 0.000045480 -0.000135329 -0.000189895 17 6 -0.000250482 -0.000495006 -0.000422697 18 1 -0.000069903 -0.000063552 -0.000016783 19 1 -0.000030966 -0.000046727 -0.000051779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942360 RMS 0.000645282 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013690732 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.43369 # 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 -0.515683 -0.406887 0.712378 2 6 0 -0.741984 0.875898 0.170746 3 1 0 -1.313652 -2.401603 0.967049 4 6 0 -1.490876 -1.403844 0.570617 5 6 0 -1.947154 1.158787 -0.481152 6 6 0 -2.909935 0.157607 -0.627974 7 6 0 -2.676728 -1.122032 -0.110796 8 1 0 -2.125392 2.150079 -0.895339 9 1 0 -3.837191 0.368913 -1.157336 10 1 0 -3.421723 -1.905257 -0.246571 11 16 0 2.022871 -0.289819 -0.043842 12 8 0 1.675558 -1.165551 -1.156222 13 8 0 1.602254 1.321831 -0.280242 14 6 0 0.372170 1.875613 0.221514 15 1 0 0.575862 2.225484 1.252828 16 1 0 0.206715 2.752932 -0.435235 17 6 0 0.818325 -0.687680 1.300080 18 1 0 1.034027 -0.067680 2.186131 19 1 0 0.942179 -1.736813 1.615642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410714 0.000000 3 H 2.163447 3.420952 0.000000 4 C 1.401792 2.432686 1.088158 0.000000 5 C 2.434124 1.399083 3.895509 2.807399 0.000000 6 C 2.801364 2.419485 3.412004 2.426619 1.396734 7 C 2.420571 2.795394 2.158015 1.396420 2.423134 8 H 3.422571 2.161918 4.984498 3.896410 1.089027 9 H 3.889745 3.406045 4.307786 3.410819 2.157166 10 H 3.407310 3.884582 2.482578 2.155779 3.408482 11 S 2.651382 3.008217 4.076017 3.736981 4.248624 12 O 2.978048 3.431161 3.869299 3.614561 4.356869 13 O 2.908508 2.428518 4.891033 4.209598 3.558827 14 C 2.497807 1.497781 4.657510 3.787830 2.527221 15 H 2.900506 2.174627 5.006182 4.231883 3.241935 16 H 3.438507 2.188721 5.554021 4.601341 2.680030 17 C 1.484525 2.480874 2.755679 2.525354 3.772281 18 H 2.165320 2.847162 3.527741 3.281822 4.184025 19 H 2.170242 3.427884 2.439547 2.668838 4.596661 6 7 8 9 10 6 C 0.000000 7 C 1.399762 0.000000 8 H 2.157994 3.409720 0.000000 9 H 1.088429 2.159823 2.484241 0.000000 10 H 2.159352 1.089446 4.306637 2.484744 0.000000 11 S 4.987382 4.773185 4.887355 6.001177 5.682811 12 O 4.801722 4.476293 5.050612 5.722323 5.230382 13 O 4.672920 4.930605 3.867775 5.591503 5.971229 14 C 3.800709 4.288600 2.749637 4.678685 5.376589 15 H 4.468144 4.862579 3.452112 5.360111 5.940699 16 H 4.060341 4.840956 2.452315 4.749542 5.907612 17 C 4.281568 3.794025 4.640927 5.369275 4.674679 18 H 4.850235 4.489682 4.939215 5.924370 5.398929 19 H 4.843699 4.056481 5.551842 5.913194 4.747615 11 12 13 14 15 11 S 0.000000 12 O 1.457711 0.000000 13 O 1.682326 2.638140 0.000000 14 C 2.735750 3.584084 1.439285 0.000000 15 H 3.178354 4.302553 2.054355 1.107930 0.000000 16 H 3.565101 4.246390 2.004894 1.108324 1.806663 17 C 1.848066 2.645114 2.673967 2.816528 2.923618 18 H 2.449477 3.576060 2.887321 2.841508 2.517850 19 H 2.452667 2.923596 3.658604 3.913838 3.995700 16 17 18 19 16 H 0.000000 17 C 3.901691 0.000000 18 H 3.938510 1.102730 0.000000 19 H 4.990473 1.102543 1.766324 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): 1.8717053 0.8362003 0.6929562 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 346.0456535293 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000580 -0.000102 -0.000140 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.748193909974E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 -0.000103382 -0.000374833 -0.000716867 2 6 0.000149340 -0.000485132 -0.001110713 3 1 -0.000050900 0.000003729 0.000030809 4 6 -0.000529040 -0.000033053 0.000164510 5 6 -0.000178352 -0.000382925 -0.000526917 6 6 -0.000765944 0.000117030 0.000757858 7 6 -0.000969803 0.000189127 0.001084478 8 1 -0.000002684 -0.000047751 -0.000074993 9 1 -0.000077247 0.000032016 0.000135814 10 1 -0.000100703 0.000061672 0.000180068 11 16 0.001179204 -0.000168769 0.001129242 12 8 0.000609312 0.001688406 -0.000735352 13 8 0.001248309 0.000237759 0.001703162 14 6 -0.000009571 -0.000180234 -0.001159462 15 1 -0.000133168 0.000063458 -0.000188660 16 1 0.000046306 -0.000133284 -0.000168372 17 6 -0.000224872 -0.000478840 -0.000431295 18 1 -0.000058722 -0.000062896 -0.000018451 19 1 -0.000028082 -0.000045481 -0.000054860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703162 RMS 0.000581369 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015845256 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.69943 # 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 -0.516538 -0.410271 0.705593 2 6 0 -0.740587 0.871183 0.160093 3 1 0 -1.319927 -2.401331 0.971252 4 6 0 -1.496087 -1.404240 0.572656 5 6 0 -1.948550 1.155472 -0.486295 6 6 0 -2.917500 0.158480 -0.620854 7 6 0 -2.686240 -1.120042 -0.100216 8 1 0 -2.125289 2.145469 -0.904284 9 1 0 -3.848150 0.372257 -1.143210 10 1 0 -3.436043 -1.900271 -0.226274 11 16 0 2.027168 -0.290269 -0.039781 12 8 0 1.680413 -1.153749 -1.161957 13 8 0 1.611819 1.323205 -0.267884 14 6 0 0.371313 1.873750 0.210278 15 1 0 0.560862 2.236153 1.240204 16 1 0 0.209233 2.742877 -0.458338 17 6 0 0.816160 -0.692540 1.295698 18 1 0 1.027654 -0.074838 2.184611 19 1 0 0.938811 -1.742534 1.609055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410636 0.000000 3 H 2.163406 3.420959 0.000000 4 C 1.401843 2.432805 1.088164 0.000000 5 C 2.433682 1.399218 3.894927 2.806818 0.000000 6 C 2.801350 2.420077 3.411696 2.426309 1.396770 7 C 2.420891 2.796123 2.157906 1.396421 2.423058 8 H 3.422221 2.161967 4.983937 3.895855 1.089057 9 H 3.889739 3.406534 4.307627 3.410622 2.157185 10 H 3.407636 3.885321 2.482554 2.155867 3.408491 11 S 2.653380 3.008221 4.084338 3.745576 4.253925 12 O 2.977767 3.421902 3.887040 3.627917 4.354124 13 O 2.912474 2.433373 4.899261 4.219544 3.571003 14 C 2.500074 1.497992 4.660009 3.789950 2.526440 15 H 2.906916 2.173373 5.011582 4.234279 3.231999 16 H 3.438579 2.188117 5.553821 4.601049 2.678929 17 C 1.484582 2.481591 2.754651 2.525034 3.772833 18 H 2.164379 2.849615 3.520787 3.276427 4.183920 19 H 2.170070 3.428029 2.437766 2.667825 4.596279 6 7 8 9 10 6 C 0.000000 7 C 1.399700 0.000000 8 H 2.157790 3.409509 0.000000 9 H 1.088424 2.159821 2.483871 0.000000 10 H 2.159406 1.089427 4.306482 2.484952 0.000000 11 S 4.998876 4.786272 4.891123 6.014638 5.698558 12 O 4.812021 4.494006 5.043274 5.735335 5.254609 13 O 4.689979 4.946805 3.879060 5.610861 5.989444 14 C 3.801214 4.290434 2.747563 4.678705 5.378640 15 H 4.458617 4.858440 3.438380 5.347351 5.935976 16 H 4.059801 4.840884 2.450665 4.748816 5.907683 17 C 4.282245 3.794489 4.641804 5.370089 4.675066 18 H 4.846577 4.483960 4.940858 5.920114 5.391582 19 H 4.843292 4.055872 5.551770 5.912892 4.746857 11 12 13 14 15 11 S 0.000000 12 O 1.457778 0.000000 13 O 1.681619 2.634268 0.000000 14 C 2.736304 3.572467 1.438956 0.000000 15 H 3.189235 4.302930 2.052392 1.108157 0.000000 16 H 3.560906 4.224114 2.004742 1.108467 1.807057 17 C 1.847124 2.645698 2.672282 2.821678 2.940323 18 H 2.448134 3.576263 2.882795 2.850573 2.539779 19 H 2.451990 2.928335 3.657129 3.918691 4.013583 16 17 18 19 16 H 0.000000 17 C 3.904752 0.000000 18 H 3.948988 1.102928 0.000000 19 H 4.992525 1.102599 1.766457 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): 1.8785939 0.8329883 0.6907284 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 345.9559785374 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.751255515768E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000111595 -0.000335509 -0.000626303 2 6 0.000122469 -0.000436202 -0.000980900 3 1 -0.000050089 0.000007817 0.000036479 4 6 -0.000507875 -0.000000453 0.000208069 5 6 -0.000161231 -0.000350920 -0.000490645 6 6 -0.000665546 0.000110093 0.000652176 7 6 -0.000880404 0.000193883 0.001004690 8 1 -0.000001728 -0.000045006 -0.000070100 9 1 -0.000065490 0.000028774 0.000115055 10 1 -0.000088591 0.000061280 0.000165934 11 16 0.001044283 -0.000128410 0.000922112 12 8 0.000677174 0.001477333 -0.000675048 13 8 0.001053459 0.000223600 0.001621284 14 6 -0.000014255 -0.000158760 -0.001044498 15 1 -0.000122135 0.000055387 -0.000184890 16 1 0.000046597 -0.000130613 -0.000147823 17 6 -0.000200406 -0.000464992 -0.000429283 18 1 -0.000049448 -0.000063032 -0.000018979 19 1 -0.000025189 -0.000044270 -0.000057329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621284 RMS 0.000524020 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018128385 at pt 72 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.96519 # 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 -0.517528 -0.413594 0.699070 2 6 0 -0.739336 0.866497 0.149711 3 1 0 -1.326748 -2.400647 0.976497 4 6 0 -1.501609 -1.404366 0.575293 5 6 0 -1.949888 1.152148 -0.491555 6 6 0 -2.924792 0.159397 -0.614108 7 6 0 -2.695755 -1.117817 -0.089427 8 1 0 -2.125029 2.140783 -0.913502 9 1 0 -3.858485 0.375534 -1.130013 10 1 0 -3.450327 -1.894937 -0.205685 11 16 0 2.031376 -0.290614 -0.036077 12 8 0 1.686200 -1.142323 -1.167761 13 8 0 1.620869 1.324575 -0.255050 14 6 0 0.370305 1.871892 0.199103 15 1 0 0.545664 2.247088 1.227198 16 1 0 0.211879 2.732474 -0.481560 17 6 0 0.814039 -0.697744 1.290941 18 1 0 1.021724 -0.082769 2.182888 19 1 0 0.935463 -1.748759 1.601550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410542 0.000000 3 H 2.163373 3.420944 0.000000 4 C 1.401915 2.432900 1.088171 0.000000 5 C 2.433268 1.399377 3.894334 2.806222 0.000000 6 C 2.801371 2.420667 3.411392 2.426001 1.396787 7 C 2.421225 2.796831 2.157783 1.396405 2.422966 8 H 3.421884 2.162030 4.983366 3.895285 1.089088 9 H 3.889764 3.407027 4.307466 3.410422 2.157198 10 H 3.407971 3.886039 2.482515 2.155942 3.408485 11 S 2.655650 3.008366 4.093232 3.754491 4.259047 12 O 2.978677 3.413842 3.906287 3.642668 4.352354 13 O 2.916216 2.438079 4.907385 4.229238 3.582732 14 C 2.502331 1.498186 4.662502 3.792024 2.525536 15 H 2.913507 2.172149 5.016993 4.236676 3.221922 16 H 3.438556 2.187506 5.553579 4.600699 2.677829 17 C 1.484629 2.482384 2.753493 2.524617 3.773418 18 H 2.163437 2.852410 3.513298 3.270809 4.184273 19 H 2.169866 3.428170 2.435827 2.666670 4.595824 6 7 8 9 10 6 C 0.000000 7 C 1.399651 0.000000 8 H 2.157579 3.409296 0.000000 9 H 1.088419 2.159828 2.483516 0.000000 10 H 2.159464 1.089409 4.306327 2.485159 0.000000 11 S 5.010014 4.799258 4.894616 6.027513 5.714166 12 O 4.823096 4.512752 5.036755 5.748813 5.279766 13 O 4.706336 4.962453 3.889923 5.629348 6.007056 14 C 3.801528 4.292124 2.745339 4.678494 5.380528 15 H 4.448924 4.854161 3.424398 5.334387 5.931059 16 H 4.059187 4.840748 2.449043 4.748002 5.907689 17 C 4.282845 3.794803 4.642728 5.370794 4.675252 18 H 4.843224 4.478213 4.943063 5.916232 5.384094 19 H 4.842703 4.055026 5.551633 5.912360 4.745800 11 12 13 14 15 11 S 0.000000 12 O 1.457828 0.000000 13 O 1.680863 2.631140 0.000000 14 C 2.736950 3.561655 1.438652 0.000000 15 H 3.200489 4.304039 2.050403 1.108378 0.000000 16 H 3.556415 4.202208 2.004680 1.108604 1.807447 17 C 1.846251 2.646419 2.670362 2.827019 2.957722 18 H 2.446713 3.576455 2.878043 2.860148 2.562852 19 H 2.451333 2.932653 3.655423 3.923693 4.032229 16 17 18 19 16 H 0.000000 17 C 3.907781 0.000000 18 H 3.959889 1.103130 0.000000 19 H 4.994434 1.102658 1.766612 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): 1.8852592 0.8297547 0.6884916 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 345.8609694620 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.754028253230E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 -0.000115841 -0.000302742 -0.000544741 2 6 0.000101727 -0.000393315 -0.000861728 3 1 -0.000048452 0.000010978 0.000039734 4 6 -0.000481528 0.000024016 0.000235939 5 6 -0.000143514 -0.000320873 -0.000452529 6 6 -0.000575496 0.000104475 0.000559920 7 6 -0.000795529 0.000196041 0.000923883 8 1 -0.000000673 -0.000042319 -0.000064872 9 1 -0.000055291 0.000026068 0.000097103 10 1 -0.000077309 0.000060603 0.000151815 11 16 0.000925192 -0.000092307 0.000760880 12 8 0.000710167 0.001301178 -0.000613814 13 8 0.000875952 0.000206527 0.001513661 14 6 -0.000013649 -0.000142091 -0.000940423 15 1 -0.000110406 0.000047154 -0.000180432 16 1 0.000046483 -0.000127408 -0.000128407 17 6 -0.000177642 -0.000450136 -0.000418308 18 1 -0.000041771 -0.000063203 -0.000018868 19 1 -0.000022420 -0.000042648 -0.000058812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513661 RMS 0.000471814 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020569352 at pt 72 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 8.23097 # 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 -0.518635 -0.416884 0.692807 2 6 0 -0.738203 0.861822 0.139616 3 1 0 -1.334053 -2.399599 0.982650 4 6 0 -1.507399 -1.404251 0.578459 5 6 0 -1.951150 1.148817 -0.496895 6 6 0 -2.931816 0.160372 -0.607713 7 6 0 -2.705248 -1.115360 -0.078477 8 1 0 -2.124588 2.136032 -0.922933 9 1 0 -3.868228 0.378778 -1.117690 10 1 0 -3.464546 -1.889255 -0.184897 11 16 0 2.035507 -0.290851 -0.032650 12 8 0 1.692788 -1.131171 -1.173607 13 8 0 1.629368 1.325914 -0.241915 14 6 0 0.369188 1.870009 0.187962 15 1 0 0.530403 2.258216 1.213772 16 1 0 0.214653 2.721716 -0.504864 17 6 0 0.811964 -0.703301 1.285861 18 1 0 1.016186 -0.091516 2.181047 19 1 0 0.932151 -1.755500 1.593151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410432 0.000000 3 H 2.163348 3.420908 0.000000 4 C 1.402007 2.432968 1.088180 0.000000 5 C 2.432881 1.399555 3.893728 2.805613 0.000000 6 C 2.801431 2.421254 3.411092 2.425699 1.396785 7 C 2.421575 2.797513 2.157646 1.396376 2.422857 8 H 3.421561 2.162102 4.982784 3.894702 1.089119 9 H 3.889827 3.407523 4.307302 3.410224 2.157206 10 H 3.408318 3.886731 2.482462 2.156007 3.408459 11 S 2.658160 3.008620 4.102632 3.763681 4.263989 12 O 2.980621 3.406801 3.926846 3.658621 4.351387 13 O 2.919755 2.442609 4.915371 4.238647 3.593952 14 C 2.504592 1.498364 4.664988 3.794055 2.524503 15 H 2.920282 2.170965 5.022436 4.239095 3.211737 16 H 3.438450 2.186892 5.553292 4.600289 2.676710 17 C 1.484669 2.483244 2.752227 2.524122 3.774038 18 H 2.162498 2.855551 3.505286 3.264972 4.185079 19 H 2.169629 3.428296 2.433774 2.665404 4.595299 6 7 8 9 10 6 C 0.000000 7 C 1.399613 0.000000 8 H 2.157362 3.409079 0.000000 9 H 1.088415 2.159846 2.483174 0.000000 10 H 2.159525 1.089390 4.306172 2.485364 0.000000 11 S 5.020816 4.812138 4.897832 6.039851 5.729630 12 O 4.834798 4.532359 5.030885 5.762636 5.305688 13 O 4.721937 4.977492 3.900290 5.646912 6.023996 14 C 3.801655 4.293667 2.742950 4.678055 5.382250 15 H 4.439112 4.849780 3.410193 5.321274 5.925994 16 H 4.058487 4.840535 2.447418 4.747087 5.907617 17 C 4.283391 3.794996 4.643697 5.371420 4.675270 18 H 4.840180 4.472447 4.945819 5.912728 5.376478 19 H 4.841963 4.053985 5.551428 5.911636 4.744501 11 12 13 14 15 11 S 0.000000 12 O 1.457868 0.000000 13 O 1.680080 2.628562 0.000000 14 C 2.737627 3.551460 1.438363 0.000000 15 H 3.211954 4.305655 2.048399 1.108594 0.000000 16 H 3.551627 4.180531 2.004701 1.108735 1.807827 17 C 1.845439 2.647246 2.668326 2.832553 2.975745 18 H 2.445241 3.576643 2.873299 2.870292 2.587054 19 H 2.450677 2.936546 3.653586 3.928842 4.051573 16 17 18 19 16 H 0.000000 17 C 3.910782 0.000000 18 H 3.971253 1.103333 0.000000 19 H 4.996192 1.102722 1.766784 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): 1.8917327 0.8265167 0.6862601 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 345.7621374317 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.756532697363E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 -0.000116877 -0.000274458 -0.000471743 2 6 0.000085234 -0.000354472 -0.000753237 3 1 -0.000046036 0.000013336 0.000040949 4 6 -0.000450359 0.000041860 0.000250282 5 6 -0.000126736 -0.000292320 -0.000412905 6 6 -0.000495422 0.000099270 0.000480240 7 6 -0.000714694 0.000195265 0.000842757 8 1 0.000000228 -0.000039655 -0.000059357 9 1 -0.000046467 0.000023721 0.000081789 10 1 -0.000066732 0.000059503 0.000137814 11 16 0.000818345 -0.000062921 0.000634424 12 8 0.000716106 0.001152037 -0.000552827 13 8 0.000717270 0.000187963 0.001391539 14 6 -0.000009449 -0.000128475 -0.000846075 15 1 -0.000098511 0.000039011 -0.000175517 16 1 0.000046103 -0.000123858 -0.000110191 17 6 -0.000156746 -0.000432445 -0.000400279 18 1 -0.000035405 -0.000062969 -0.000018464 19 1 -0.000019851 -0.000040396 -0.000059199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391539 RMS 0.000423778 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023236412 at pt 72 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 8.49675 # 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 -0.519844 -0.420158 0.686798 2 6 0 -0.737169 0.857147 0.129812 3 1 0 -1.341766 -2.398230 0.989571 4 6 0 -1.513409 -1.403922 0.582080 5 6 0 -1.952334 1.145487 -0.502276 6 6 0 -2.938583 0.161414 -0.601633 7 6 0 -2.714696 -1.112682 -0.067416 8 1 0 -2.123972 2.131230 -0.932509 9 1 0 -3.877428 0.382016 -1.106156 10 1 0 -3.478664 -1.883238 -0.163998 11 16 0 2.039569 -0.290986 -0.029430 12 8 0 1.700060 -1.120205 -1.179474 13 8 0 1.637310 1.327200 -0.228609 14 6 0 0.367999 1.868081 0.176821 15 1 0 0.515173 2.269503 1.199880 16 1 0 0.217563 2.710584 -0.528255 17 6 0 0.809935 -0.709202 1.280506 18 1 0 1.010990 -0.101081 2.179149 19 1 0 0.928880 -1.762744 1.583905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410309 0.000000 3 H 2.163330 3.420849 0.000000 4 C 1.402117 2.433009 1.088190 0.000000 5 C 2.432523 1.399750 3.893113 2.804990 0.000000 6 C 2.801532 2.421834 3.410797 2.425402 1.396767 7 C 2.421942 2.798167 2.157497 1.396337 2.422731 8 H 3.421252 2.162183 4.982193 3.894107 1.089152 9 H 3.889928 3.408018 4.307136 3.410030 2.157208 10 H 3.408677 3.887394 2.482393 2.156062 3.408414 11 S 2.660876 3.008961 4.112452 3.773092 4.268762 12 O 2.983455 3.400623 3.948519 3.675588 4.351084 13 O 2.923105 2.446951 4.923179 4.247739 3.604644 14 C 2.506866 1.498530 4.667469 3.796042 2.523343 15 H 2.927249 2.169828 5.027940 4.241565 3.201458 16 H 3.438265 2.186274 5.552953 4.599812 2.675567 17 C 1.484705 2.484166 2.750868 2.523561 3.774694 18 H 2.161567 2.859028 3.496777 3.258928 4.186318 19 H 2.169364 3.428402 2.431647 2.664054 4.594709 6 7 8 9 10 6 C 0.000000 7 C 1.399583 0.000000 8 H 2.157138 3.408857 0.000000 9 H 1.088411 2.159872 2.482843 0.000000 10 H 2.159587 1.089373 4.306014 2.485568 0.000000 11 S 5.031310 4.824900 4.900792 6.051704 5.744935 12 O 4.847005 4.552669 5.025539 5.776712 5.332222 13 O 4.736772 4.991890 3.910139 5.663550 6.040222 14 C 3.801603 4.295067 2.740398 4.677400 5.383806 15 H 4.429211 4.845334 3.395775 5.308046 5.920824 16 H 4.057698 4.840235 2.445784 4.746067 5.907451 17 C 4.283901 3.795091 4.644707 5.371991 4.675151 18 H 4.837435 4.466668 4.949102 5.909589 5.368744 19 H 4.841098 4.052788 5.551151 5.910754 4.743009 11 12 13 14 15 11 S 0.000000 12 O 1.457899 0.000000 13 O 1.679289 2.626381 0.000000 14 C 2.738294 3.541719 1.438081 0.000000 15 H 3.223522 4.307598 2.046389 1.108805 0.000000 16 H 3.546542 4.158946 2.004800 1.108863 1.808197 17 C 1.844678 2.648158 2.666255 2.838277 2.994340 18 H 2.443739 3.576839 2.868722 2.881033 2.612369 19 H 2.450011 2.940040 3.651690 3.934128 4.071565 16 17 18 19 16 H 0.000000 17 C 3.913753 0.000000 18 H 3.983092 1.103537 0.000000 19 H 4.997786 1.102791 1.766969 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): 1.8980440 0.8232884 0.6840440 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 345.6607375896 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000549 -0.000137 -0.000203 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.758786525647E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 -0.000115147 -0.000248896 -0.000406891 2 6 0.000071870 -0.000318461 -0.000655019 3 1 -0.000042929 0.000014986 0.000040487 4 6 -0.000415323 0.000054235 0.000253119 5 6 -0.000112073 -0.000265009 -0.000372278 6 6 -0.000424598 0.000094226 0.000411947 7 6 -0.000637444 0.000191227 0.000762214 8 1 0.000000828 -0.000036976 -0.000053610 9 1 -0.000038855 0.000021613 0.000068875 10 1 -0.000056791 0.000057896 0.000124041 11 16 0.000721288 -0.000040824 0.000533648 12 8 0.000701064 0.001023061 -0.000492679 13 8 0.000577546 0.000169227 0.001263878 14 6 -0.000002906 -0.000116508 -0.000760559 15 1 -0.000086841 0.000031121 -0.000170484 16 1 0.000045597 -0.000120221 -0.000093147 17 6 -0.000137674 -0.000411135 -0.000377025 18 1 -0.000030101 -0.000062102 -0.000017996 19 1 -0.000017512 -0.000037459 -0.000058521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263878 RMS 0.000379265 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026252399 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.76255 # 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 -0.521136 -0.423423 0.681025 2 6 0 -0.736221 0.852473 0.120292 3 1 0 -1.349797 -2.396582 0.997116 4 6 0 -1.519587 -1.403405 0.586078 5 6 0 -1.953450 1.142165 -0.507653 6 6 0 -2.945115 0.162528 -0.595823 7 6 0 -2.724070 -1.109799 -0.056290 8 1 0 -2.123209 2.126398 -0.942152 9 1 0 -3.886141 0.385267 -1.095312 10 1 0 -3.492640 -1.876912 -0.143074 11 16 0 2.043568 -0.291033 -0.026363 12 8 0 1.707908 -1.109362 -1.185337 13 8 0 1.644707 1.328417 -0.215213 14 6 0 0.366766 1.866093 0.165635 15 1 0 0.500033 2.280949 1.185461 16 1 0 0.220626 2.699049 -0.551777 17 6 0 0.807951 -0.715429 1.274916 18 1 0 1.006092 -0.111435 2.177231 19 1 0 0.925648 -1.770459 1.573876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410175 0.000000 3 H 2.163319 3.420768 0.000000 4 C 1.402242 2.433023 1.088201 0.000000 5 C 2.432190 1.399958 3.892488 2.804356 0.000000 6 C 2.801670 2.422408 3.410505 2.425112 1.396733 7 C 2.422326 2.798792 2.157337 1.396288 2.422587 8 H 3.420955 2.162270 4.981594 3.893502 1.089184 9 H 3.890066 3.408514 4.306969 3.409838 2.157205 10 H 3.409048 3.888026 2.482310 2.156110 3.408350 11 S 2.663763 3.009375 4.122593 3.782662 4.273388 12 O 2.987048 3.395176 3.971095 3.693385 4.351341 13 O 2.926272 2.451103 4.930763 4.256487 3.614823 14 C 2.509159 1.498687 4.669941 3.797988 2.522061 15 H 2.934428 2.168744 5.033552 4.244123 3.191088 16 H 3.438000 2.185652 5.552545 4.599259 2.674405 17 C 1.484738 2.485144 2.749423 2.522943 3.775387 18 H 2.160646 2.862826 3.487805 3.252692 4.187959 19 H 2.169072 3.428481 2.429473 2.662640 4.594056 6 7 8 9 10 6 C 0.000000 7 C 1.399562 0.000000 8 H 2.156909 3.408629 0.000000 9 H 1.088407 2.159907 2.482523 0.000000 10 H 2.159649 1.089355 4.305852 2.485771 0.000000 11 S 5.041524 4.837524 4.903537 6.063124 5.760055 12 O 4.859614 4.573530 5.020631 5.790976 5.359211 13 O 4.750856 5.005634 3.919491 5.679295 6.055715 14 C 3.801383 4.296330 2.737687 4.676543 5.385202 15 H 4.419245 4.840863 3.381127 5.294719 5.915594 16 H 4.056821 4.839841 2.444154 4.744950 5.907182 17 C 4.284388 3.795104 4.645759 5.372524 4.674914 18 H 4.834969 4.460881 4.952875 5.906792 5.360906 19 H 4.840129 4.051464 5.550804 5.909741 4.741363 11 12 13 14 15 11 S 0.000000 12 O 1.457926 0.000000 13 O 1.678504 2.624481 0.000000 14 C 2.738926 3.532296 1.437802 0.000000 15 H 3.235136 4.309739 2.044378 1.109013 0.000000 16 H 3.541154 4.137318 2.004972 1.108988 1.808555 17 C 1.843960 2.649141 2.664199 2.844188 3.013486 18 H 2.442221 3.577047 2.864402 2.892382 2.638788 19 H 2.449328 2.943168 3.649784 3.939543 4.092177 16 17 18 19 16 H 0.000000 17 C 3.916685 0.000000 18 H 3.995405 1.103739 0.000000 19 H 4.999196 1.102867 1.767163 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): 1.9042193 0.8200827 0.6818504 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 345.5578140962 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.760805517327E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 -0.000111102 -0.000225107 -0.000349645 2 6 0.000060802 -0.000284390 -0.000566582 3 1 -0.000039257 0.000016005 0.000038687 4 6 -0.000377286 0.000062130 0.000246491 5 6 -0.000099863 -0.000238734 -0.000331139 6 6 -0.000362248 0.000089077 0.000353776 7 6 -0.000563697 0.000184008 0.000683012 8 1 0.000001071 -0.000034248 -0.000047714 9 1 -0.000032296 0.000019670 0.000058089 10 1 -0.000047468 0.000055744 0.000110606 11 16 0.000632395 -0.000025496 0.000451578 12 8 0.000669807 0.000908923 -0.000433786 13 8 0.000455862 0.000151402 0.001137248 14 6 0.000005164 -0.000105184 -0.000683157 15 1 -0.000075652 0.000023542 -0.000165728 16 1 0.000045100 -0.000116792 -0.000077154 17 6 -0.000120277 -0.000386148 -0.000350110 18 1 -0.000025655 -0.000060518 -0.000017589 19 1 -0.000015399 -0.000033884 -0.000056881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137248 RMS 0.000337849 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029798209 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.02835 # 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 -0.522494 -0.426680 0.675468 2 6 0 -0.735347 0.847801 0.111044 3 1 0 -1.358051 -2.394697 1.005138 4 6 0 -1.525877 -1.402723 0.590372 5 6 0 -1.954517 1.138865 -0.512980 6 6 0 -2.951435 0.163716 -0.590235 7 6 0 -2.733341 -1.106734 -0.045146 8 1 0 -2.122346 2.121558 -0.951775 9 1 0 -3.894431 0.388546 -1.085043 10 1 0 -3.506424 -1.870317 -0.122212 11 16 0 2.047505 -0.291007 -0.023408 12 8 0 1.716228 -1.098596 -1.191173 13 8 0 1.651585 1.329553 -0.201767 14 6 0 0.365513 1.864040 0.154348 15 1 0 0.485014 2.292592 1.170430 16 1 0 0.223867 2.687063 -0.575515 17 6 0 0.806011 -0.721952 1.269129 18 1 0 1.001454 -0.122530 2.175318 19 1 0 0.922454 -1.778598 1.563134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410030 0.000000 3 H 2.163314 3.420666 0.000000 4 C 1.402383 2.433013 1.088213 0.000000 5 C 2.431879 1.400179 3.891853 2.803710 0.000000 6 C 2.801844 2.422975 3.410215 2.424826 1.396685 7 C 2.422726 2.799389 2.157167 1.396232 2.422426 8 H 3.420668 2.162362 4.980986 3.892885 1.089217 9 H 3.890238 3.409010 4.306799 3.409650 2.157197 10 H 3.409431 3.888629 2.482216 2.156151 3.408268 11 S 2.666782 3.009855 4.132944 3.792320 4.277896 12 O 2.991270 3.390347 3.994353 3.711825 4.352074 13 O 2.929252 2.455073 4.938074 4.264866 3.624527 14 C 2.511478 1.498837 4.672404 3.799896 2.520664 15 H 2.941853 2.167718 5.039334 4.246822 3.180608 16 H 3.437646 2.185026 5.552046 4.598613 2.673235 17 C 1.484771 2.486176 2.747896 2.522272 3.776119 18 H 2.159739 2.866923 3.478409 3.246282 4.189968 19 H 2.168757 3.428533 2.427271 2.661178 4.593343 6 7 8 9 10 6 C 0.000000 7 C 1.399546 0.000000 8 H 2.156674 3.408395 0.000000 9 H 1.088404 2.159948 2.482211 0.000000 10 H 2.159710 1.089337 4.305684 2.485972 0.000000 11 S 5.051482 4.849986 4.906118 6.074163 5.774954 12 O 4.872540 4.594792 5.016110 5.805373 5.386494 13 O 4.764229 5.018725 3.928402 5.694205 6.070466 14 C 3.801007 4.297463 2.734825 4.675499 5.386446 15 H 4.409221 4.836408 3.366205 5.281296 5.910356 16 H 4.055865 4.839345 2.442557 4.743751 5.906798 17 C 4.284862 3.795048 4.646853 5.373033 4.674576 18 H 4.832758 4.455088 4.957093 5.904307 5.352977 19 H 4.839070 4.050037 5.550387 5.908615 4.739595 11 12 13 14 15 11 S 0.000000 12 O 1.457950 0.000000 13 O 1.677731 2.622787 0.000000 14 C 2.739511 3.523076 1.437524 0.000000 15 H 3.246785 4.311985 2.042366 1.109217 0.000000 16 H 3.535446 4.115506 2.005218 1.109112 1.808903 17 C 1.843277 2.650178 2.662181 2.850286 3.033192 18 H 2.440697 3.577272 2.860376 2.904342 2.666331 19 H 2.448628 2.945962 3.647891 3.945082 4.113411 16 17 18 19 16 H 0.000000 17 C 3.919564 0.000000 18 H 4.008183 1.103940 0.000000 19 H 5.000396 1.102949 1.767363 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): 1.9102807 0.8169114 0.6796840 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 345.4542614559 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.762604245051E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000105128 -0.000202522 -0.000299381 2 6 0.000051540 -0.000251776 -0.000487271 3 1 -0.000035167 0.000016454 0.000035867 4 6 -0.000337287 0.000066326 0.000232345 5 6 -0.000090049 -0.000213417 -0.000290082 6 6 -0.000307510 0.000083784 0.000304415 7 6 -0.000493513 0.000173840 0.000605925 8 1 0.000000970 -0.000031450 -0.000041769 9 1 -0.000026644 0.000017854 0.000049152 10 1 -0.000038778 0.000053052 0.000097622 11 16 0.000550630 -0.000015895 0.000383192 12 8 0.000626192 0.000805912 -0.000376626 13 8 0.000350579 0.000135273 0.001016007 14 6 0.000014300 -0.000093872 -0.000613228 15 1 -0.000065078 0.000016230 -0.000161656 16 1 0.000044741 -0.000113880 -0.000062001 17 6 -0.000104399 -0.000357901 -0.000320797 18 1 -0.000021907 -0.000058227 -0.000017296 19 1 -0.000013493 -0.000029785 -0.000054416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016007 RMS 0.000299267 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034149019 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 9.29416 # 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 -0.523897 -0.429924 0.670100 2 6 0 -0.734541 0.843142 0.102054 3 1 0 -1.366425 -2.392617 1.013487 4 6 0 -1.532217 -1.401902 0.594879 5 6 0 -1.955564 1.135602 -0.518206 6 6 0 -2.957568 0.164980 -0.584811 7 6 0 -2.742475 -1.103514 -0.034030 8 1 0 -2.121441 2.116740 -0.961282 9 1 0 -3.902362 0.391865 -1.075225 10 1 0 -3.519961 -1.863501 -0.101499 11 16 0 2.051379 -0.290926 -0.020530 12 8 0 1.724918 -1.087878 -1.196957 13 8 0 1.657978 1.330600 -0.188274 14 6 0 0.364261 1.861922 0.142887 15 1 0 0.470122 2.304506 1.154678 16 1 0 0.227320 2.674556 -0.599593 17 6 0 0.804115 -0.728737 1.263176 18 1 0 0.997043 -0.134301 2.173422 19 1 0 0.919291 -1.787107 1.551756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409874 0.000000 3 H 2.163315 3.420544 0.000000 4 C 1.402537 2.432979 1.088226 0.000000 5 C 2.431587 1.400411 3.891208 2.803053 0.000000 6 C 2.802048 2.423538 3.409927 2.424544 1.396623 7 C 2.423141 2.799962 2.156987 1.396168 2.422251 8 H 3.420388 2.162459 4.980368 3.892257 1.089249 9 H 3.890441 3.409505 4.306627 3.409462 2.157184 10 H 3.409825 3.889204 2.482110 2.156186 3.408167 11 S 2.669894 3.010397 4.143390 3.801994 4.282319 12 O 2.995993 3.386031 4.018060 3.730712 4.353219 13 O 2.932035 2.458873 4.945057 4.272850 3.633809 14 C 2.513829 1.498982 4.674860 3.801772 2.519161 15 H 2.949576 2.166753 5.045375 4.249729 3.169989 16 H 3.437186 2.184391 5.551423 4.597852 2.672075 17 C 1.484804 2.487262 2.746285 2.521551 3.776891 18 H 2.158849 2.871296 3.468634 3.239717 4.192302 19 H 2.168421 3.428557 2.425051 2.659678 4.592576 6 7 8 9 10 6 C 0.000000 7 C 1.399537 0.000000 8 H 2.156434 3.408155 0.000000 9 H 1.088402 2.159996 2.481906 0.000000 10 H 2.159772 1.089319 4.305509 2.486172 0.000000 11 S 5.061207 4.862255 4.908595 6.084868 5.789592 12 O 4.885699 4.616302 5.011946 5.819858 5.413905 13 O 4.776943 5.031172 3.936949 5.708353 6.084478 14 C 3.800487 4.298479 2.731819 4.674285 5.387548 15 H 4.399142 4.832019 3.350932 5.267759 5.905169 16 H 4.054837 4.838736 2.441036 4.742487 5.906283 17 C 4.285329 3.794931 4.647992 5.373527 4.674147 18 H 4.830773 4.449293 4.961703 5.902095 5.344971 19 H 4.837933 4.048524 5.549904 5.907392 4.737725 11 12 13 14 15 11 S 0.000000 12 O 1.457974 0.000000 13 O 1.676977 2.621252 0.000000 14 C 2.740042 3.513957 1.437246 0.000000 15 H 3.258491 4.314276 2.040347 1.109418 0.000000 16 H 3.529390 4.093355 2.005538 1.109236 1.809242 17 C 1.842620 2.651248 2.660199 2.856577 3.053504 18 H 2.439176 3.577508 2.856637 2.916914 2.695044 19 H 2.447910 2.948454 3.646020 3.950744 4.135302 16 17 18 19 16 H 0.000000 17 C 3.922372 0.000000 18 H 4.021413 1.104139 0.000000 19 H 5.001356 1.103037 1.767564 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): 1.9162471 0.8137866 0.6775485 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 345.3508898165 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.764196617770E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000097612 -0.000180896 -0.000255400 2 6 0.000043802 -0.000220396 -0.000416390 3 1 -0.000030824 0.000016389 0.000032326 4 6 -0.000296423 0.000067478 0.000212581 5 6 -0.000082267 -0.000189080 -0.000249752 6 6 -0.000259524 0.000078389 0.000262558 7 6 -0.000427108 0.000161120 0.000531715 8 1 0.000000586 -0.000028577 -0.000035892 9 1 -0.000021762 0.000016149 0.000041784 10 1 -0.000030762 0.000049855 0.000085200 11 16 0.000475383 -0.000010828 0.000325071 12 8 0.000573491 0.000711748 -0.000321816 13 8 0.000259664 0.000121378 0.000902693 14 6 0.000024284 -0.000082259 -0.000550142 15 1 -0.000055153 0.000009046 -0.000158659 16 1 0.000044635 -0.000111787 -0.000047392 17 6 -0.000089908 -0.000327114 -0.000290090 18 1 -0.000018733 -0.000055304 -0.000017121 19 1 -0.000011769 -0.000025315 -0.000051273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902693 RMS 0.000263384 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039637921 at pt 72 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 9.55997 # 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 -0.525323 -0.433146 0.664895 2 6 0 -0.733796 0.838508 0.093305 3 1 0 -1.374810 -2.390387 1.022012 4 6 0 -1.538547 -1.400967 0.599512 5 6 0 -1.956617 1.132394 -0.523275 6 6 0 -2.963538 0.166321 -0.579497 7 6 0 -2.751436 -1.100173 -0.022990 8 1 0 -2.120559 2.111979 -0.970569 9 1 0 -3.909997 0.395232 -1.065734 10 1 0 -3.533191 -1.856525 -0.081026 11 16 0 2.055189 -0.290808 -0.017705 12 8 0 1.733871 -1.077192 -1.202661 13 8 0 1.663925 1.331554 -0.174709 14 6 0 0.363028 1.859741 0.131172 15 1 0 0.455348 2.316797 1.138063 16 1 0 0.231031 2.661437 -0.624172 17 6 0 0.802263 -0.735745 1.257090 18 1 0 0.992830 -0.146673 2.171549 19 1 0 0.916154 -1.795926 1.539826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409709 0.000000 3 H 2.163320 3.420403 0.000000 4 C 1.402703 2.432924 1.088240 0.000000 5 C 2.431310 1.400654 3.890552 2.802384 0.000000 6 C 2.802278 2.424097 3.409639 2.424263 1.396549 7 C 2.423570 2.800514 2.156798 1.396097 2.422061 8 H 3.420114 2.162561 4.979741 3.891617 1.089282 9 H 3.890669 3.410003 4.306452 3.409274 2.157166 10 H 3.410230 3.889756 2.481996 2.156215 3.408050 11 S 2.673059 3.010999 4.153810 3.811607 4.286688 12 O 3.001086 3.382132 4.041973 3.749850 4.354715 13 O 2.934605 2.462517 4.951655 4.280411 3.642730 14 C 2.516219 1.499125 4.677314 3.803623 2.517556 15 H 2.957666 2.165854 5.051785 4.252932 3.159182 16 H 3.436598 2.183744 5.550637 4.596949 2.670947 17 C 1.484839 2.488402 2.744585 2.520778 3.777706 18 H 2.157976 2.875919 3.458527 3.233021 4.194917 19 H 2.168071 3.428556 2.422815 2.658146 4.591760 6 7 8 9 10 6 C 0.000000 7 C 1.399533 0.000000 8 H 2.156186 3.407908 0.000000 9 H 1.088399 2.160050 2.481606 0.000000 10 H 2.159833 1.089300 4.305327 2.486371 0.000000 11 S 5.070719 4.874294 4.911029 6.095282 5.803918 12 O 4.899011 4.637901 5.008124 5.834384 5.441265 13 O 4.789053 5.042988 3.945221 5.721820 6.097756 14 C 3.799837 4.299389 2.728674 4.672913 5.388523 15 H 4.389002 4.827753 3.335203 5.254082 5.900104 16 H 4.053748 4.838000 2.439645 4.741179 5.905620 17 C 4.285794 3.794758 4.649181 5.374013 4.673634 18 H 4.828981 4.443500 4.966649 5.900116 5.336904 19 H 4.836729 4.046935 5.549363 5.906086 4.735768 11 12 13 14 15 11 S 0.000000 12 O 1.458001 0.000000 13 O 1.676245 2.619854 0.000000 14 C 2.740517 3.504839 1.436968 0.000000 15 H 3.270305 4.316569 2.038316 1.109618 0.000000 16 H 3.522940 4.070691 2.005939 1.109362 1.809576 17 C 1.841981 2.652329 2.658239 2.863069 3.074497 18 H 2.437665 3.577750 2.853147 2.930099 2.725007 19 H 2.447178 2.950673 3.644162 3.956533 4.157913 16 17 18 19 16 H 0.000000 17 C 3.925086 0.000000 18 H 4.035080 1.104336 0.000000 19 H 5.002036 1.103129 1.767764 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): 1.9221337 0.8107209 0.6754474 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 345.2484867046 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.765596363031E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000088968 -0.000160235 -0.000216977 2 6 0.000037401 -0.000190176 -0.000353282 3 1 -0.000026398 0.000015869 0.000028346 4 6 -0.000255793 0.000066184 0.000189064 5 6 -0.000075940 -0.000165819 -0.000210839 6 6 -0.000217507 0.000072927 0.000226968 7 6 -0.000364849 0.000146399 0.000461125 8 1 0.000000007 -0.000025641 -0.000030210 9 1 -0.000017527 0.000014549 0.000035722 10 1 -0.000023482 0.000046213 0.000073456 11 16 0.000406334 -0.000009133 0.000274955 12 8 0.000514644 0.000625285 -0.000270073 13 8 0.000180940 0.000110057 0.000798494 14 6 0.000035056 -0.000070257 -0.000493233 15 1 -0.000045844 0.000001769 -0.000157092 16 1 0.000044878 -0.000110801 -0.000032959 17 6 -0.000076719 -0.000294686 -0.000258819 18 1 -0.000016034 -0.000051860 -0.000017037 19 1 -0.000010201 -0.000020646 -0.000047606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798494 RMS 0.000230187 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 = 0.000000060 at pt 48 Maximum DWI gradient std dev = 0.046850912 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 9.82579 # 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 -0.526750 -0.436333 0.659828 2 6 0 -0.733105 0.833914 0.084784 3 1 0 -1.383100 -2.388053 1.030563 4 6 0 -1.544803 -1.399946 0.604187 5 6 0 -1.957707 1.129264 -0.528130 6 6 0 -2.969364 0.167737 -0.574235 7 6 0 -2.760184 -1.096747 -0.012079 8 1 0 -2.119766 2.107315 -0.979524 9 1 0 -3.917392 0.398658 -1.056445 10 1 0 -3.546048 -1.849454 -0.060891 11 16 0 2.058928 -0.290671 -0.014912 12 8 0 1.742974 -1.066525 -1.208260 13 8 0 1.669461 1.332410 -0.161032 14 6 0 0.361836 1.857501 0.119107 15 1 0 0.440680 2.329590 1.120411 16 1 0 0.235056 2.647588 -0.649437 17 6 0 0.800459 -0.742936 1.250902 18 1 0 0.988791 -0.159561 2.169701 19 1 0 0.913041 -1.804991 1.527432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409533 0.000000 3 H 2.163329 3.420243 0.000000 4 C 1.402882 2.432851 1.088255 0.000000 5 C 2.431044 1.400909 3.889886 2.801702 0.000000 6 C 2.802530 2.424655 3.409351 2.423981 1.396463 7 C 2.424011 2.801050 2.156602 1.396017 2.421859 8 H 3.419843 2.162668 4.979103 3.890965 1.089314 9 H 3.890919 3.410503 4.306274 3.409084 2.157143 10 H 3.410646 3.890287 2.481875 2.156240 3.407917 11 S 2.676233 3.011657 4.164083 3.821080 4.291033 12 O 3.006417 3.378549 4.065846 3.769033 4.356501 13 O 2.936939 2.466019 4.957810 4.287520 3.651353 14 C 2.518658 1.499268 4.679774 3.805461 2.515855 15 H 2.966208 2.165027 5.058696 4.256533 3.148132 16 H 3.435854 2.183078 5.549640 4.595868 2.669876 17 C 1.484876 2.489599 2.742789 2.519951 3.778566 18 H 2.157124 2.880763 3.448142 3.226219 4.197763 19 H 2.167708 3.428534 2.420559 2.656585 4.590902 6 7 8 9 10 6 C 0.000000 7 C 1.399534 0.000000 8 H 2.155931 3.407654 0.000000 9 H 1.088397 2.160108 2.481307 0.000000 10 H 2.159895 1.089281 4.305135 2.486570 0.000000 11 S 5.080029 4.886063 4.913482 6.105437 5.817876 12 O 4.912384 4.659420 5.004632 5.848893 5.468381 13 O 4.800614 5.054181 3.953309 5.734683 6.110305 14 C 3.799068 4.300209 2.725389 4.671395 5.389385 15 H 4.378794 4.823676 3.318888 5.240228 5.895243 16 H 4.052607 4.837121 2.438451 4.739849 5.904788 17 C 4.286258 3.794533 4.650424 5.374495 4.673040 18 H 4.827349 4.437713 4.971869 5.898327 5.328794 19 H 4.835466 4.045280 5.548774 5.904708 4.733733 11 12 13 14 15 11 S 0.000000 12 O 1.458031 0.000000 13 O 1.675538 2.618583 0.000000 14 C 2.740936 3.495622 1.436692 0.000000 15 H 3.282295 4.318828 2.036263 1.109817 0.000000 16 H 3.516034 4.047311 2.006427 1.109491 1.809908 17 C 1.841351 2.653399 2.656272 2.869777 3.096270 18 H 2.436168 3.577988 2.849843 2.943900 2.756322 19 H 2.446435 2.952648 3.642302 3.962455 4.181334 16 17 18 19 16 H 0.000000 17 C 3.927673 0.000000 18 H 4.049166 1.104530 0.000000 19 H 5.002387 1.103224 1.767961 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): 1.9279521 0.8077282 0.6733853 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 345.1478723989 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.766817473422E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 -0.000079559 -0.000140549 -0.000183438 2 6 0.000032291 -0.000161246 -0.000297308 3 1 -0.000022060 0.000014961 0.000024195 4 6 -0.000216613 0.000062973 0.000163560 5 6 -0.000070557 -0.000143837 -0.000174114 6 6 -0.000180732 0.000067552 0.000196470 7 6 -0.000307141 0.000130250 0.000394989 8 1 -0.000000663 -0.000022677 -0.000024853 9 1 -0.000013834 0.000013051 0.000030716 10 1 -0.000017014 0.000042212 0.000062506 11 16 0.000343402 -0.000009764 0.000231424 12 8 0.000452413 0.000546127 -0.000222210 13 8 0.000112294 0.000101564 0.000703715 14 6 0.000046583 -0.000057937 -0.000441807 15 1 -0.000037071 -0.000005889 -0.000157266 16 1 0.000045548 -0.000111177 -0.000018271 17 6 -0.000064782 -0.000261623 -0.000227729 18 1 -0.000013736 -0.000048032 -0.000017002 19 1 -0.000008770 -0.000015958 -0.000043577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703715 RMS 0.000199773 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056477170 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 10.09160 # 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 -0.528155 -0.439472 0.654880 2 6 0 -0.732460 0.829377 0.076482 3 1 0 -1.391189 -2.385665 1.038995 4 6 0 -1.550921 -1.398866 0.608823 5 6 0 -1.958859 1.126234 -0.532710 6 6 0 -2.975059 0.169229 -0.568975 7 6 0 -2.768674 -1.093277 -0.001350 8 1 0 -2.119125 2.102793 -0.988035 9 1 0 -3.924590 0.402148 -1.047247 10 1 0 -3.558462 -1.842366 -0.041203 11 16 0 2.062589 -0.290534 -0.012134 12 8 0 1.752106 -1.055864 -1.213733 13 8 0 1.674623 1.333167 -0.147187 14 6 0 0.360709 1.855204 0.106593 15 1 0 0.426106 2.343025 1.101524 16 1 0 0.239465 2.632867 -0.675586 17 6 0 0.798706 -0.750265 1.244650 18 1 0 0.984907 -0.172875 2.167884 19 1 0 0.909950 -1.814235 1.514675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409349 0.000000 3 H 2.163340 3.420066 0.000000 4 C 1.403071 2.432762 1.088272 0.000000 5 C 2.430786 1.401175 3.889208 2.801007 0.000000 6 C 2.802798 2.425213 3.409061 2.423695 1.396365 7 C 2.424464 2.801575 2.156397 1.395929 2.421646 8 H 3.419571 2.162781 4.978453 3.890299 1.089346 9 H 3.891186 3.411009 4.306092 3.408888 2.157115 10 H 3.411071 3.890803 2.481748 2.156258 3.407770 11 S 2.679374 3.012367 4.174091 3.830332 4.295379 12 O 3.011850 3.375182 4.089433 3.788054 4.358510 13 O 2.939011 2.469389 4.963461 4.294146 3.659732 14 C 2.521158 1.499415 4.682253 3.807300 2.514061 15 H 2.975298 2.164282 5.066259 4.260650 3.136776 16 H 3.434916 2.182389 5.548377 4.594568 2.668892 17 C 1.484917 2.490854 2.740888 2.519068 3.779474 18 H 2.156296 2.885797 3.437537 3.219340 4.200792 19 H 2.167341 3.428498 2.418274 2.654993 4.590012 6 7 8 9 10 6 C 0.000000 7 C 1.399541 0.000000 8 H 2.155668 3.407393 0.000000 9 H 1.088395 2.160170 2.481008 0.000000 10 H 2.159958 1.089261 4.304935 2.486769 0.000000 11 S 5.089140 4.897512 4.916008 6.115356 5.831402 12 O 4.925713 4.680676 5.001448 5.863309 5.495048 13 O 4.811673 5.064759 3.961297 5.747006 6.122126 14 C 3.798190 4.300957 2.721964 4.669743 5.390155 15 H 4.368510 4.819868 3.301844 5.226162 5.890680 16 H 4.051424 4.836077 2.437529 4.738521 5.903762 17 C 4.286724 3.794255 4.651727 5.374976 4.672367 18 H 4.825843 4.431939 4.977299 5.896683 5.320665 19 H 4.834152 4.043562 5.548149 5.903268 4.731623 11 12 13 14 15 11 S 0.000000 12 O 1.458070 0.000000 13 O 1.674862 2.617440 0.000000 14 C 2.741292 3.486195 1.436418 0.000000 15 H 3.294533 4.321011 2.034179 1.110016 0.000000 16 H 3.508593 4.022986 2.007014 1.109623 1.810239 17 C 1.840723 2.654432 2.654266 2.876714 3.118936 18 H 2.434691 3.578211 2.846651 2.958319 2.789110 19 H 2.445687 2.954414 3.640418 3.968519 4.205664 16 17 18 19 16 H 0.000000 17 C 3.930094 0.000000 18 H 4.063643 1.104722 0.000000 19 H 5.002350 1.103322 1.768152 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): 1.9337097 0.8048239 0.6713688 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 345.0499371222 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.767874601801E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000069823 -0.000122093 -0.000154177 2 6 0.000028374 -0.000133692 -0.000248038 3 1 -0.000017976 0.000013750 0.000020117 4 6 -0.000179892 0.000058405 0.000137791 5 6 -0.000065462 -0.000123349 -0.000140314 6 6 -0.000148679 0.000062225 0.000170068 7 6 -0.000254572 0.000113461 0.000334086 8 1 -0.000001325 -0.000019736 -0.000019948 9 1 -0.000010600 0.000011650 0.000026547 10 1 -0.000011442 0.000037958 0.000052477 11 16 0.000286627 -0.000011812 0.000193465 12 8 0.000389504 0.000474401 -0.000178906 13 8 0.000051817 0.000096028 0.000618190 14 6 0.000058819 -0.000045448 -0.000395179 15 1 -0.000028733 -0.000014259 -0.000159421 16 1 0.000046680 -0.000113121 -0.000002877 17 6 -0.000054083 -0.000228959 -0.000197559 18 1 -0.000011775 -0.000043976 -0.000016967 19 1 -0.000007458 -0.000011433 -0.000039353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618190 RMS 0.000172344 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069529969 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 10.35741 # 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 -0.529513 -0.442549 0.650038 2 6 0 -0.731853 0.824916 0.068395 3 1 0 -1.398981 -2.383272 1.047178 4 6 0 -1.556841 -1.397755 0.613346 5 6 0 -1.960092 1.123329 -0.536957 6 6 0 -2.980627 0.170792 -0.563677 7 6 0 -2.776861 -1.089805 0.009139 8 1 0 -2.118688 2.098458 -0.995991 9 1 0 -3.931621 0.405705 -1.038047 10 1 0 -3.570362 -1.835341 -0.022072 11 16 0 2.066161 -0.290415 -0.009359 12 8 0 1.761140 -1.045195 -1.219060 13 8 0 1.679435 1.333823 -0.133120 14 6 0 0.359677 1.852845 0.093530 15 1 0 0.411628 2.357232 1.081188 16 1 0 0.244333 2.617116 -0.702808 17 6 0 0.797010 -0.757689 1.238375 18 1 0 0.981164 -0.186516 2.166103 19 1 0 0.906883 -1.823591 1.501661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409155 0.000000 3 H 2.163354 3.419875 0.000000 4 C 1.403270 2.432662 1.088289 0.000000 5 C 2.430532 1.401453 3.888519 2.800298 0.000000 6 C 2.803079 2.425774 3.408769 2.423405 1.396256 7 C 2.424926 2.802093 2.156185 1.395833 2.421424 8 H 3.419299 2.162900 4.977793 3.889620 1.089377 9 H 3.891466 3.411519 4.305905 3.408687 2.157082 10 H 3.411505 3.891309 2.481617 2.156271 3.407610 11 S 2.682438 3.013120 4.183722 3.839285 4.299737 12 O 3.017250 3.371924 4.112499 3.806706 4.360656 13 O 2.940796 2.472631 4.968555 4.300257 3.667907 14 C 2.523726 1.499569 4.684763 3.809153 2.512177 15 H 2.985031 2.163629 5.074627 4.265404 3.125055 16 H 3.433742 2.181668 5.546784 4.593003 2.668032 17 C 1.484963 2.492170 2.738877 2.518126 3.780428 18 H 2.155493 2.890986 3.426779 3.212416 4.203952 19 H 2.166973 3.428454 2.415948 2.653370 4.589100 6 7 8 9 10 6 C 0.000000 7 C 1.399552 0.000000 8 H 2.155395 3.407125 0.000000 9 H 1.088393 2.160236 2.480707 0.000000 10 H 2.160022 1.089239 4.304724 2.486966 0.000000 11 S 5.098044 4.908588 4.918650 6.125044 5.844429 12 O 4.938877 4.701480 4.998538 5.877534 5.521053 13 O 4.822260 5.074720 3.969250 5.758840 6.133213 14 C 3.797216 4.301648 2.718396 4.667967 5.390852 15 H 4.358152 4.816411 3.283921 5.211854 5.886518 16 H 4.050213 4.834847 2.436972 4.737226 5.902514 17 C 4.287191 3.793926 4.653091 5.375456 4.671616 18 H 4.824433 4.426192 4.982873 5.895146 5.312543 19 H 4.832796 4.041786 5.547505 5.901779 4.729442 11 12 13 14 15 11 S 0.000000 12 O 1.458117 0.000000 13 O 1.674223 2.616423 0.000000 14 C 2.741575 3.476438 1.436145 0.000000 15 H 3.307085 4.323059 2.032054 1.110214 0.000000 16 H 3.500524 3.997467 2.007711 1.109761 1.810572 17 C 1.840090 2.655408 2.652187 2.883889 3.142604 18 H 2.433239 3.578410 2.843491 2.973348 2.823485 19 H 2.444941 2.956007 3.638490 3.974726 4.230999 16 17 18 19 16 H 0.000000 17 C 3.932296 0.000000 18 H 4.078471 1.104912 0.000000 19 H 5.001853 1.103421 1.768337 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): 1.9394092 0.8020248 0.6694066 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 344.9556621387 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.768783352509E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000060158 -0.000105051 -0.000128746 2 6 0.000025640 -0.000107716 -0.000205125 3 1 -0.000014286 0.000012341 0.000016323 4 6 -0.000146655 0.000053007 0.000113290 5 6 -0.000060250 -0.000104653 -0.000110186 6 6 -0.000120937 0.000057044 0.000146958 7 6 -0.000207679 0.000096798 0.000279237 8 1 -0.000001882 -0.000016888 -0.000015615 9 1 -0.000007766 0.000010337 0.000023033 10 1 -0.000006838 0.000033580 0.000043488 11 16 0.000236208 -0.000014439 0.000160421 12 8 0.000328531 0.000410422 -0.000140790 13 8 -0.000002066 0.000093479 0.000541533 14 6 0.000071595 -0.000033007 -0.000352709 15 1 -0.000020726 -0.000023654 -0.000163697 16 1 0.000048270 -0.000116750 0.000013631 17 6 -0.000044631 -0.000197753 -0.000169047 18 1 -0.000010105 -0.000039856 -0.000016891 19 1 -0.000006264 -0.000007243 -0.000035108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541533 RMS 0.000148192 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087256173 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 10.62322 # 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 -0.530803 -0.445548 0.645300 2 6 0 -0.731273 0.820549 0.060530 3 1 0 -1.406391 -2.380917 1.055006 4 6 0 -1.562508 -1.396639 0.617697 5 6 0 -1.961413 1.120571 -0.540823 6 6 0 -2.986062 0.172422 -0.558314 7 6 0 -2.784698 -1.086375 0.019331 8 1 0 -2.118489 2.094353 -1.003301 9 1 0 -3.938496 0.409326 -1.028783 10 1 0 -3.581678 -1.828459 -0.003609 11 16 0 2.069631 -0.290328 -0.006578 12 8 0 1.769944 -1.034501 -1.224231 13 8 0 1.683913 1.334380 -0.118784 14 6 0 0.358774 1.850414 0.079836 15 1 0 0.397265 2.372314 1.059199 16 1 0 0.249743 2.600173 -0.731251 17 6 0 0.795379 -0.765161 1.232121 18 1 0 0.977554 -0.200383 2.164367 19 1 0 0.903845 -1.832991 1.488502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408953 0.000000 3 H 2.163369 3.419672 0.000000 4 C 1.403478 2.432552 1.088308 0.000000 5 C 2.430281 1.401743 3.887819 2.799578 0.000000 6 C 2.803368 2.426337 3.408474 2.423109 1.396137 7 C 2.425395 2.802608 2.155967 1.395727 2.421194 8 H 3.419025 2.163025 4.977122 3.888929 1.089408 9 H 3.891753 3.412036 4.305716 3.408478 2.157043 10 H 3.411945 3.891808 2.481481 2.156279 3.407439 11 S 2.685386 3.013904 4.192881 3.847867 4.304111 12 O 3.022490 3.368665 4.134835 3.824798 4.362844 13 O 2.942267 2.475742 4.973047 4.305824 3.675899 14 C 2.526369 1.499732 4.687316 3.811033 2.510210 15 H 2.995492 2.163079 5.083935 4.270906 3.112923 16 H 3.432283 2.180910 5.544795 4.591124 2.667339 17 C 1.485014 2.493545 2.736755 2.517123 3.781430 18 H 2.154718 2.896294 3.415934 3.205485 4.207196 19 H 2.166610 3.428410 2.413573 2.651717 4.588180 6 7 8 9 10 6 C 0.000000 7 C 1.399567 0.000000 8 H 2.155114 3.406851 0.000000 9 H 1.088392 2.160304 2.480401 0.000000 10 H 2.160088 1.089216 4.304504 2.487164 0.000000 11 S 5.106719 4.919235 4.921433 6.134494 5.856889 12 O 4.951737 4.721642 4.995843 5.891445 5.546183 13 O 4.832390 5.084055 3.977209 5.770209 6.143555 14 C 3.796158 4.302302 2.714686 4.666079 5.391496 15 H 4.347732 4.813392 3.264993 5.197289 5.882860 16 H 4.048990 4.833409 2.436881 4.735999 5.901020 17 C 4.287658 3.793546 4.654520 5.375935 4.670788 18 H 4.823093 4.420486 4.988527 5.893683 5.304465 19 H 4.831409 4.039957 5.546856 5.900253 4.727192 11 12 13 14 15 11 S 0.000000 12 O 1.458178 0.000000 13 O 1.673632 2.615532 0.000000 14 C 2.741766 3.466227 1.435875 0.000000 15 H 3.319993 4.324892 2.029881 1.110411 0.000000 16 H 3.491725 3.970503 2.008530 1.109904 1.810909 17 C 1.839446 2.656311 2.650002 2.891301 3.167357 18 H 2.431815 3.578579 2.840285 2.988967 2.859528 19 H 2.444203 2.957471 3.636497 3.981070 4.257407 16 17 18 19 16 H 0.000000 17 C 3.934212 0.000000 18 H 4.093583 1.105099 0.000000 19 H 5.000810 1.103520 1.768512 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): 1.9450486 0.7993479 0.6675099 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 344.8660990434 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.769560407610E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000050927 -0.000089647 -0.000106828 2 6 0.000024021 -0.000083588 -0.000168361 3 1 -0.000011107 0.000010845 0.000012985 4 6 -0.000117692 0.000047301 0.000091303 5 6 -0.000054646 -0.000088001 -0.000084321 6 6 -0.000097238 0.000052031 0.000126581 7 6 -0.000167009 0.000081065 0.000231176 8 1 -0.000002269 -0.000014224 -0.000011930 9 1 -0.000005317 0.000009116 0.000020033 10 1 -0.000003241 0.000029248 0.000035653 11 16 0.000192477 -0.000017001 0.000131960 12 8 0.000271942 0.000354511 -0.000108355 13 8 -0.000050577 0.000093866 0.000473342 14 6 0.000084649 -0.000020822 -0.000314021 15 1 -0.000012967 -0.000034317 -0.000170032 16 1 0.000050246 -0.000122003 0.000031515 17 6 -0.000036469 -0.000169003 -0.000142938 18 1 -0.000008688 -0.000035835 -0.000016738 19 1 -0.000005189 -0.000003542 -0.000031027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473342 RMS 0.000127671 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110985200 at pt 142 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.88902 # 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 -0.532008 -0.448458 0.640676 2 6 0 -0.730709 0.816293 0.052897 3 1 0 -1.413365 -2.378637 1.062406 4 6 0 -1.567882 -1.395539 0.621834 5 6 0 -1.962817 1.117979 -0.544274 6 6 0 -2.991346 0.174108 -0.552880 7 6 0 -2.792148 -1.083022 0.029176 8 1 0 -2.118537 2.090512 -1.009899 9 1 0 -3.945207 0.413001 -1.019434 10 1 0 -3.592359 -1.821788 0.014090 11 16 0 2.072985 -0.290287 -0.003787 12 8 0 1.778395 -1.023760 -1.229241 13 8 0 1.688062 1.334839 -0.104151 14 6 0 0.358036 1.847893 0.065458 15 1 0 0.383061 2.388317 1.035387 16 1 0 0.255774 2.581890 -0.760985 17 6 0 0.793820 -0.772640 1.225934 18 1 0 0.974077 -0.214378 2.162687 19 1 0 0.900848 -1.842373 1.475307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408744 0.000000 3 H 2.163385 3.419459 0.000000 4 C 1.403693 2.432437 1.088329 0.000000 5 C 2.430030 1.402041 3.887112 2.798850 0.000000 6 C 2.803660 2.426901 3.408178 2.422807 1.396009 7 C 2.425868 2.803122 2.155742 1.395613 2.420959 8 H 3.418748 2.163154 4.976445 3.888229 1.089438 9 H 3.892044 3.412556 4.305523 3.408262 2.156998 10 H 3.412389 3.892303 2.481343 2.156281 3.407259 11 S 2.688185 3.014702 4.201501 3.856021 4.308484 12 O 3.027462 3.365305 4.156281 3.842171 4.364962 13 O 2.943404 2.478710 4.976907 4.310823 3.683701 14 C 2.529087 1.499908 4.689917 3.812948 2.508168 15 H 3.006733 2.162644 5.094284 4.277240 3.100360 16 H 3.430490 2.180111 5.542346 4.588884 2.666860 17 C 1.485072 2.494977 2.734526 2.516064 3.782476 18 H 2.153973 2.901687 3.405071 3.198582 4.210482 19 H 2.166260 3.428371 2.411150 2.650038 4.587261 6 7 8 9 10 6 C 0.000000 7 C 1.399588 0.000000 8 H 2.154824 3.406574 0.000000 9 H 1.088390 2.160374 2.480092 0.000000 10 H 2.160156 1.089193 4.304276 2.487359 0.000000 11 S 5.115136 4.929405 4.924360 6.143679 5.868726 12 O 4.964150 4.740990 4.993284 5.904907 5.570254 13 O 4.842057 5.092751 3.985174 5.781111 6.153139 14 C 3.795032 4.302934 2.710844 4.664098 5.392108 15 H 4.337273 4.810884 3.244977 5.182477 5.879796 16 H 4.047779 4.831745 2.437368 4.734883 5.899258 17 C 4.288122 3.793116 4.656008 5.376411 4.669887 18 H 4.821805 4.414845 4.994204 5.892270 5.296468 19 H 4.830001 4.038084 5.546216 5.898702 4.724880 11 12 13 14 15 11 S 0.000000 12 O 1.458253 0.000000 13 O 1.673104 2.614762 0.000000 14 C 2.741835 3.455439 1.435604 0.000000 15 H 3.333264 4.326404 2.027656 1.110606 0.000000 16 H 3.482098 3.941872 2.009481 1.110053 1.811249 17 C 1.838788 2.657129 2.647690 2.898932 3.193225 18 H 2.430426 3.578715 2.836971 3.005135 2.897262 19 H 2.443480 2.958851 3.634428 3.987528 4.284900 16 17 18 19 16 H 0.000000 17 C 3.935761 0.000000 18 H 4.108884 1.105285 0.000000 19 H 4.999122 1.103617 1.768677 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): 1.9506220 0.7968092 0.6656915 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 344.7822826407 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.770223427263E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-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 -0.000042469 -0.000076121 -0.000088234 2 6 0.000023397 -0.000061591 -0.000137638 3 1 -0.000008502 0.000009379 0.000010211 4 6 -0.000093483 0.000041761 0.000072713 5 6 -0.000048617 -0.000073583 -0.000063038 6 6 -0.000077435 0.000047235 0.000108689 7 6 -0.000132955 0.000067007 0.000190420 8 1 -0.000002456 -0.000011831 -0.000008930 9 1 -0.000003259 0.000007993 0.000017452 10 1 -0.000000630 0.000025147 0.000029049 11 16 0.000155556 -0.000019118 0.000107677 12 8 0.000221964 0.000307065 -0.000081512 13 8 -0.000094329 0.000096791 0.000413267 14 6 0.000097516 -0.000009160 -0.000279031 15 1 -0.000005416 -0.000046316 -0.000178088 16 1 0.000052453 -0.000128578 0.000050754 17 6 -0.000029601 -0.000143565 -0.000119957 18 1 -0.000007488 -0.000032077 -0.000016495 19 1 -0.000004245 -0.000000437 -0.000027310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413267 RMS 0.000111104 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141637738 at pt 188 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 11.15481 # 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 -0.533117 -0.451270 0.636179 2 6 0 -0.730150 0.812157 0.045512 3 1 0 -1.419878 -2.376452 1.069356 4 6 0 -1.572943 -1.394470 0.625746 5 6 0 -1.964287 1.115564 -0.547299 6 6 0 -2.996459 0.175839 -0.547387 7 6 0 -2.799186 -1.079774 0.038642 8 1 0 -2.118817 2.086954 -1.015763 9 1 0 -3.951730 0.416715 -1.010016 10 1 0 -3.602378 -1.815377 0.030965 11 16 0 2.076212 -0.290298 -0.000987 12 8 0 1.786401 -1.012950 -1.234094 13 8 0 1.691869 1.335208 -0.089220 14 6 0 0.357501 1.845253 0.050388 15 1 0 0.369085 2.405206 1.009651 16 1 0 0.262489 2.562155 -0.791977 17 6 0 0.792341 -0.780091 1.219851 18 1 0 0.970736 -0.228423 2.161073 19 1 0 0.897902 -1.851687 1.462163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408530 0.000000 3 H 2.163403 3.419241 0.000000 4 C 1.403913 2.432319 1.088350 0.000000 5 C 2.429781 1.402346 3.886403 2.798116 0.000000 6 C 2.803952 2.427465 3.407881 2.422501 1.395873 7 C 2.426342 2.803634 2.155513 1.395492 2.420721 8 H 3.418471 2.163287 4.975765 3.887525 1.089467 9 H 3.892335 3.413077 4.305327 3.408040 2.156949 10 H 3.412834 3.892793 2.481202 2.156278 3.407073 11 S 2.690816 3.015499 4.209551 3.863719 4.312834 12 O 3.032090 3.361761 4.176750 3.858724 4.366912 13 O 2.944193 2.481514 4.980129 4.315242 3.691281 14 C 2.531871 1.500098 4.692565 3.814899 2.506068 15 H 3.018759 2.162334 5.105704 4.284437 3.087377 16 H 3.428316 2.179269 5.539383 4.586244 2.666651 17 C 1.485138 2.496458 2.732202 2.514953 3.783560 18 H 2.153262 2.907133 3.394247 3.191739 4.213780 19 H 2.165925 3.428340 2.408688 2.648342 4.586354 6 7 8 9 10 6 C 0.000000 7 C 1.399611 0.000000 8 H 2.154528 3.406294 0.000000 9 H 1.088388 2.160444 2.479779 0.000000 10 H 2.160225 1.089168 4.304043 2.487553 0.000000 11 S 5.123264 4.939063 4.927410 6.152568 5.879904 12 O 4.975996 4.759404 4.990772 5.917795 5.593139 13 O 4.851234 5.100790 3.993111 5.791520 6.161954 14 C 3.793854 4.303556 2.706890 4.662044 5.392702 15 H 4.326815 4.808939 3.223856 5.167456 5.877386 16 H 4.046612 4.829848 2.438548 4.733931 5.897221 17 C 4.288582 3.792641 4.657549 5.376882 4.668920 18 H 4.820563 4.409289 4.999861 5.890899 5.288587 19 H 4.828582 4.036176 5.545594 5.897139 4.722516 11 12 13 14 15 11 S 0.000000 12 O 1.458345 0.000000 13 O 1.672655 2.614100 0.000000 14 C 2.741748 3.443976 1.435330 0.000000 15 H 3.346852 4.327467 2.025382 1.110796 0.000000 16 H 3.471563 3.911413 2.010571 1.110205 1.811590 17 C 1.838115 2.657861 2.645242 2.906743 3.220163 18 H 2.429076 3.578820 2.833513 3.021785 2.936624 19 H 2.442777 2.960188 3.632282 3.994059 4.313416 16 17 18 19 16 H 0.000000 17 C 3.936852 0.000000 18 H 4.124251 1.105469 0.000000 19 H 4.996689 1.103711 1.768832 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): 1.9561226 0.7944196 0.6639630 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 344.7050879887 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.770790698690E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-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 -0.000035050 -0.000064580 -0.000072937 2 6 0.000023698 -0.000042076 -0.000112748 3 1 -0.000006481 0.000008053 0.000008025 4 6 -0.000074290 0.000036715 0.000057896 5 6 -0.000042559 -0.000061543 -0.000046360 6 6 -0.000061400 0.000042940 0.000093285 7 6 -0.000105535 0.000055124 0.000157236 8 1 -0.000002452 -0.000009777 -0.000006604 9 1 -0.000001604 0.000006987 0.000015254 10 1 0.000001084 0.000021450 0.000023693 11 16 0.000125621 -0.000020386 0.000087592 12 8 0.000180209 0.000268043 -0.000060205 13 8 -0.000133303 0.000101619 0.000360994 14 6 0.000109525 0.000001588 -0.000247961 15 1 0.000001892 -0.000059427 -0.000187215 16 1 0.000054648 -0.000135893 0.000070930 17 6 -0.000024042 -0.000122139 -0.000100609 18 1 -0.000006517 -0.000028740 -0.000016215 19 1 -0.000003444 0.000002042 -0.000024052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360994 RMS 0.000098648 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178952566 at pt 186 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 11.42060 # 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 -0.534130 -0.453985 0.631824 2 6 0 -0.729590 0.808146 0.038385 3 1 0 -1.425948 -2.374369 1.075873 4 6 0 -1.577693 -1.393436 0.629443 5 6 0 -1.965798 1.113327 -0.549911 6 6 0 -3.001382 0.177610 -0.541858 7 6 0 -2.805813 -1.076639 0.047718 8 1 0 -2.119290 2.083685 -1.020917 9 1 0 -3.958040 0.420454 -1.000572 10 1 0 -3.611746 -1.809241 0.047003 11 16 0 2.079309 -0.290358 0.001822 12 8 0 1.793922 -1.002052 -1.238797 13 8 0 1.695310 1.335495 -0.074028 14 6 0 0.357198 1.842454 0.034664 15 1 0 0.355424 2.422852 0.981980 16 1 0 0.269926 2.540916 -0.824074 17 6 0 0.790945 -0.787492 1.213893 18 1 0 0.967534 -0.242469 2.159531 19 1 0 0.895019 -1.860905 1.449119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408313 0.000000 3 H 2.163422 3.419020 0.000000 4 C 1.404137 2.432199 1.088373 0.000000 5 C 2.429535 1.402655 3.885697 2.797385 0.000000 6 C 2.804242 2.428024 3.407586 2.422193 1.395732 7 C 2.426813 2.804141 2.155280 1.395364 2.420484 8 H 3.418194 2.163421 4.975087 3.886822 1.089495 9 H 3.892623 3.413594 4.305130 3.407813 2.156895 10 H 3.413277 3.893278 2.481060 2.156270 3.406884 11 S 2.693277 3.016283 4.217050 3.870964 4.317133 12 O 3.036351 3.357993 4.196250 3.874441 4.368625 13 O 2.944634 2.484124 4.982732 4.319084 3.698586 14 C 2.534699 1.500306 4.695245 3.816878 2.503931 15 H 3.031519 2.162153 5.118147 4.292468 3.074024 16 H 3.425722 2.178385 5.535866 4.583179 2.666766 17 C 1.485212 2.497980 2.729806 2.513801 3.784674 18 H 2.152585 2.912607 3.383499 3.184977 4.217072 19 H 2.165610 3.428317 2.406210 2.646640 4.585462 6 7 8 9 10 6 C 0.000000 7 C 1.399638 0.000000 8 H 2.154230 3.406016 0.000000 9 H 1.088386 2.160515 2.479466 0.000000 10 H 2.160296 1.089144 4.303807 2.487744 0.000000 11 S 5.131083 4.948209 4.930549 6.161139 5.890430 12 O 4.987210 4.776845 4.988233 5.930036 5.614809 13 O 4.859885 5.108163 4.000946 5.801392 6.169997 14 C 3.792644 4.304175 2.702857 4.659944 5.393288 15 H 4.316404 4.807568 3.201694 5.152289 5.875648 16 H 4.045531 4.827722 2.440525 4.733203 5.894915 17 C 4.289036 3.792129 4.659131 5.377345 4.667900 18 H 4.819363 4.403833 5.005469 5.889566 5.280848 19 H 4.827160 4.034248 5.544992 5.895572 4.720120 11 12 13 14 15 11 S 0.000000 12 O 1.458455 0.000000 13 O 1.672306 2.613530 0.000000 14 C 2.741466 3.431777 1.435049 0.000000 15 H 3.360655 4.327944 2.023066 1.110978 0.000000 16 H 3.460070 3.879069 2.011797 1.110358 1.811927 17 C 1.837428 2.658513 2.642668 2.914677 3.248042 18 H 2.427766 3.578900 2.829914 3.038828 2.977456 19 H 2.442095 2.961511 3.630071 4.000601 4.342806 16 17 18 19 16 H 0.000000 17 C 3.937394 0.000000 18 H 4.139539 1.105652 0.000000 19 H 4.993413 1.103801 1.768977 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): 1.9615475 0.7921821 0.6623316 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 344.6350193768 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000371 -0.000219 -0.000509 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.771280561239E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 -0.000028888 -0.000055263 -0.000060817 2 6 0.000024558 -0.000025264 -0.000093543 3 1 -0.000005000 0.000006931 0.000006394 4 6 -0.000059728 0.000032446 0.000046760 5 6 -0.000036761 -0.000051769 -0.000033800 6 6 -0.000049041 0.000039190 0.000080602 7 6 -0.000084566 0.000045788 0.000131346 8 1 -0.000002309 -0.000008098 -0.000004869 9 1 -0.000000365 0.000006132 0.000013432 10 1 0.000002066 0.000018306 0.000019536 11 16 0.000102435 -0.000020851 0.000071657 12 8 0.000147570 0.000237271 -0.000043780 13 8 -0.000167115 0.000107425 0.000316305 14 6 0.000120021 0.000011059 -0.000221426 15 1 0.000008861 -0.000073134 -0.000196447 16 1 0.000056544 -0.000143109 0.000091190 17 6 -0.000019722 -0.000105041 -0.000085202 18 1 -0.000005759 -0.000025946 -0.000015950 19 1 -0.000002802 0.000003927 -0.000021390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316305 RMS 0.000090117 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220826342 at pt 276 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 11.68640 # 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 -0.535056 -0.456611 0.627615 2 6 0 -0.729028 0.804254 0.031519 3 1 0 -1.431625 -2.372382 1.082004 4 6 0 -1.582163 -1.392436 0.632949 5 6 0 -1.967328 1.111268 -0.552140 6 6 0 -3.006111 0.179418 -0.536315 7 6 0 -2.812059 -1.073607 0.056425 8 1 0 -2.119909 2.080697 -1.025411 9 1 0 -3.964123 0.424217 -0.991142 10 1 0 -3.620518 -1.803360 0.062248 11 16 0 2.082286 -0.290457 0.004638 12 8 0 1.800990 -0.991057 -1.243357 13 8 0 1.698352 1.335710 -0.058648 14 6 0 0.357145 1.839455 0.018365 15 1 0 0.342171 2.441047 0.952451 16 1 0 0.278090 2.518180 -0.857028 17 6 0 0.789629 -0.794839 1.208060 18 1 0 0.964460 -0.256503 2.158057 19 1 0 0.892208 -1.870019 1.436178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408097 0.000000 3 H 2.163442 3.418797 0.000000 4 C 1.404360 2.432078 1.088396 0.000000 5 C 2.429294 1.402962 3.884999 2.796662 0.000000 6 C 2.804528 2.428572 3.407293 2.421886 1.395587 7 C 2.427279 2.804639 2.155047 1.395234 2.420248 8 H 3.417922 2.163553 4.974419 3.886127 1.089523 9 H 3.892908 3.414103 4.304933 3.407585 2.156838 10 H 3.413715 3.893753 2.480916 2.156259 3.406694 11 S 2.695587 3.017052 4.224061 3.877798 4.321366 12 O 3.040277 3.354019 4.214874 3.889390 4.370100 13 O 2.944738 2.486513 4.984755 4.322368 3.705552 14 C 2.537544 1.500529 4.697935 3.818867 2.501781 15 H 3.044909 2.162100 5.131494 4.301248 3.060375 16 H 3.422682 2.177463 5.531777 4.579682 2.667257 17 C 1.485297 2.499534 2.727361 2.512622 3.785811 18 H 2.151940 2.918094 3.372841 3.178299 4.220350 19 H 2.165313 3.428295 2.403748 2.644952 4.584586 6 7 8 9 10 6 C 0.000000 7 C 1.399668 0.000000 8 H 2.153934 3.405742 0.000000 9 H 1.088385 2.160585 2.479158 0.000000 10 H 2.160367 1.089119 4.303572 2.487930 0.000000 11 S 5.138598 4.956876 4.933743 6.169392 5.900353 12 O 4.997814 4.793378 4.985642 5.941645 5.635352 13 O 4.867971 5.114866 4.008585 5.810678 6.177277 14 C 3.791422 4.304792 2.698790 4.657828 5.393870 15 H 4.306087 4.806748 3.178621 5.137054 5.874552 16 H 4.044581 4.825386 2.443388 4.732761 5.892361 17 C 4.289483 3.791587 4.660742 5.377801 4.666841 18 H 4.818206 4.398479 5.011019 5.888274 5.273255 19 H 4.825744 4.032317 5.544405 5.894009 4.717714 11 12 13 14 15 11 S 0.000000 12 O 1.458582 0.000000 13 O 1.672073 2.613028 0.000000 14 C 2.740953 3.418835 1.434756 0.000000 15 H 3.374531 4.327709 2.020721 1.111150 0.000000 16 H 3.447613 3.844895 2.013154 1.110509 1.812256 17 C 1.836733 2.659098 2.639994 2.922657 3.276662 18 H 2.426499 3.578962 2.826220 3.056167 3.019521 19 H 2.441436 2.962831 3.627819 4.007079 4.372850 16 17 18 19 16 H 0.000000 17 C 3.937303 0.000000 18 H 4.154602 1.105833 0.000000 19 H 4.989211 1.103889 1.769114 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): 1.9669025 0.7900885 0.6607964 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 344.5720513050 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.771710723623E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-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 -0.000024017 -0.000048124 -0.000051734 2 6 0.000025685 -0.000011366 -0.000079600 3 1 -0.000003978 0.000006037 0.000005230 4 6 -0.000049295 0.000029038 0.000038786 5 6 -0.000031710 -0.000044071 -0.000024616 6 6 -0.000040101 0.000036247 0.000070837 7 6 -0.000069362 0.000038947 0.000112167 8 1 -0.000002097 -0.000006777 -0.000003615 9 1 0.000000482 0.000005457 0.000012011 10 1 0.000002509 0.000015784 0.000016465 11 16 0.000085472 -0.000020630 0.000059873 12 8 0.000124029 0.000214214 -0.000031472 13 8 -0.000195233 0.000113211 0.000278982 14 6 0.000128442 0.000018860 -0.000200126 15 1 0.000015349 -0.000086722 -0.000204773 16 1 0.000057884 -0.000149373 0.000110464 17 6 -0.000016524 -0.000092284 -0.000073709 18 1 -0.000005211 -0.000023779 -0.000015792 19 1 -0.000002324 0.000005330 -0.000019378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278982 RMS 0.000084914 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263305411 at pt 272 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 11.95219 # 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 -0.535914 -0.459167 0.623540 2 6 0 -0.728474 0.800471 0.024904 3 1 0 -1.436980 -2.370482 1.087796 4 6 0 -1.586397 -1.391463 0.636293 5 6 0 -1.968865 1.109383 -0.554020 6 6 0 -3.010661 0.181278 -0.530764 7 6 0 -2.817977 -1.070651 0.064804 8 1 0 -2.120635 2.077982 -1.029308 9 1 0 -3.969990 0.428024 -0.981743 10 1 0 -3.628780 -1.797686 0.076787 11 16 0 2.085162 -0.290575 0.007470 12 8 0 1.807712 -0.979972 -1.247772 13 8 0 1.700955 1.335865 -0.043181 14 6 0 0.357345 1.836212 0.001592 15 1 0 0.329413 2.459535 0.921206 16 1 0 0.286949 2.494010 -0.890540 17 6 0 0.788384 -0.802141 1.202325 18 1 0 0.961494 -0.270553 2.156637 19 1 0 0.889467 -1.879043 1.423292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407882 0.000000 3 H 2.163464 3.418576 0.000000 4 C 1.404583 2.431955 1.088420 0.000000 5 C 2.429063 1.403265 3.884317 2.795954 0.000000 6 C 2.804810 2.429104 3.407006 2.421584 1.395442 7 C 2.427737 2.805123 2.154814 1.395102 2.420017 8 H 3.417656 2.163680 4.973766 3.885446 1.089549 9 H 3.893189 3.414599 4.304737 3.407358 2.156779 10 H 3.414146 3.894212 2.480770 2.156245 3.406506 11 S 2.697778 3.017819 4.230674 3.884291 4.325539 12 O 3.043950 3.349913 4.232779 3.903716 4.371411 13 O 2.944527 2.488656 4.986256 4.325123 3.712120 14 C 2.540373 1.500768 4.700607 3.820846 2.499647 15 H 3.058793 2.162168 5.145576 4.310648 3.046520 16 H 3.419181 2.176511 5.527117 4.575757 2.668172 17 C 1.485392 2.501109 2.724895 2.511429 3.786964 18 H 2.151323 2.923588 3.362261 3.171692 4.223611 19 H 2.165032 3.428267 2.401338 2.643294 4.583723 6 7 8 9 10 6 C 0.000000 7 C 1.399698 0.000000 8 H 2.153643 3.405474 0.000000 9 H 1.088383 2.160653 2.478858 0.000000 10 H 2.160437 1.089094 4.303342 2.488110 0.000000 11 S 5.145849 4.965136 4.936973 6.177361 5.909765 12 O 5.007926 4.809165 4.983043 5.952736 5.654958 13 O 4.875463 5.120910 4.015936 5.819338 6.183818 14 C 3.790207 4.305405 2.694734 4.655724 5.394447 15 H 4.295901 4.806422 3.154809 5.121827 5.874033 16 H 4.043811 4.822868 2.447203 4.732669 5.889594 17 C 4.289925 3.791027 4.662370 5.378251 4.665756 18 H 4.817084 4.393213 5.016511 5.887017 5.265788 19 H 4.824340 4.030400 5.543826 5.892459 4.715321 11 12 13 14 15 11 S 0.000000 12 O 1.458725 0.000000 13 O 1.671971 2.612573 0.000000 14 C 2.740184 3.405196 1.434448 0.000000 15 H 3.388314 4.326666 2.018367 1.111307 0.000000 16 H 3.434226 3.809053 2.014629 1.110655 1.812572 17 C 1.836032 2.659630 2.637260 2.930608 3.305785 18 H 2.425273 3.579017 2.822513 3.073707 3.062547 19 H 2.440793 2.964133 3.625560 4.013415 4.403295 16 17 18 19 16 H 0.000000 17 C 3.936514 0.000000 18 H 4.169306 1.106013 0.000000 19 H 4.984018 1.103975 1.769244 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): 1.9722039 0.7881210 0.6593475 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 344.5156041854 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.772097612561E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 -0.000020361 -0.000043000 -0.000045419 2 6 0.000026786 -0.000000395 -0.000070334 3 1 -0.000003322 0.000005348 0.000004428 4 6 -0.000042323 0.000026460 0.000033285 5 6 -0.000027712 -0.000038152 -0.000017942 6 6 -0.000034186 0.000034299 0.000064041 7 6 -0.000058984 0.000034328 0.000098830 8 1 -0.000001878 -0.000005764 -0.000002719 9 1 0.000001006 0.000004979 0.000011007 10 1 0.000002596 0.000013873 0.000014322 11 16 0.000073928 -0.000019883 0.000052152 12 8 0.000108770 0.000198091 -0.000022505 13 8 -0.000217433 0.000118155 0.000248743 14 6 0.000134522 0.000024685 -0.000184580 15 1 0.000021214 -0.000099493 -0.000211427 16 1 0.000058510 -0.000154063 0.000127783 17 6 -0.000014275 -0.000083577 -0.000065833 18 1 -0.000004861 -0.000022273 -0.000015821 19 1 -0.000001998 0.000006382 -0.000018010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248743 RMS 0.000082175 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301725125 at pt 359 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 12.21799 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001394 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 -0.531494 -0.326240 0.904002 2 6 0 -0.805796 1.011698 0.374751 3 1 0 -1.257226 -2.385543 0.957807 4 6 0 -1.470553 -1.393594 0.560407 5 6 0 -1.979761 1.183452 -0.479194 6 6 0 -2.820311 0.158976 -0.748115 7 6 0 -2.557038 -1.162543 -0.211603 8 1 0 -2.153496 2.181590 -0.882409 9 1 0 -3.702953 0.287282 -1.370997 10 1 0 -3.261562 -1.956995 -0.458037 11 16 0 2.028720 -0.271153 -0.276191 12 8 0 1.777275 -1.375118 -1.140275 13 8 0 1.741938 1.136379 -0.436265 14 6 0 0.071197 2.039833 0.556607 15 1 0 0.847724 2.050817 1.313618 16 1 0 -0.006147 2.972258 0.011145 17 6 0 0.625058 -0.611386 1.579908 18 1 0 1.204862 0.140263 2.102656 19 1 0 0.859704 -1.617182 1.904118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464728 0.000000 3 H 2.184103 3.476347 0.000000 4 C 1.462578 2.502359 1.089678 0.000000 5 C 2.507963 1.461819 3.914685 2.825107 0.000000 6 C 2.864194 2.458908 3.439184 2.438145 1.352181 7 C 2.459025 2.852715 2.133720 1.352713 2.430751 8 H 3.480139 2.182978 5.004837 3.915363 1.090433 9 H 3.950972 3.459181 4.306844 3.396951 2.137247 10 H 3.459449 3.941759 2.491111 2.135969 3.392031 11 S 2.819679 3.178666 4.097663 3.768911 4.269076 12 O 3.257243 3.829420 3.825063 3.666204 4.593325 13 O 3.017294 2.676611 4.831393 4.208826 3.722245 14 C 2.466216 1.363543 4.637846 3.763699 2.452081 15 H 2.778566 2.166880 4.923282 4.219681 3.458492 16 H 3.457351 2.148358 5.582777 4.637546 2.708396 17 C 1.369587 2.476722 2.660382 2.458214 3.774444 18 H 2.160863 2.790663 3.708402 3.448057 4.230368 19 H 2.145273 3.467545 2.442800 2.699194 4.646105 6 7 8 9 10 6 C 0.000000 7 C 1.450370 0.000000 8 H 2.133926 3.434538 0.000000 9 H 1.087889 2.181585 2.495583 0.000000 10 H 2.180868 1.090064 4.305321 2.462743 0.000000 11 S 4.890892 4.672037 4.886142 5.861956 5.555378 12 O 4.862616 4.437780 5.307319 5.731467 5.117999 13 O 4.676182 4.880237 4.057822 5.589412 5.882555 14 C 3.687917 4.213428 2.653322 4.585989 5.302020 15 H 4.613489 4.923859 3.721150 5.570088 6.007292 16 H 4.050993 4.863460 2.456563 4.773446 5.925825 17 C 4.228914 3.693104 4.645867 5.314802 4.590174 18 H 4.932470 4.604887 4.935199 6.014526 5.559189 19 H 4.871508 4.044391 5.592385 5.930531 4.762361 11 12 13 14 15 11 S 0.000000 12 O 1.424291 0.000000 13 O 1.445342 2.608542 0.000000 14 C 3.141036 4.177559 2.143222 0.000000 15 H 3.051850 4.315401 2.167465 1.084519 0.000000 16 H 3.839656 4.837979 2.574185 1.083017 1.809581 17 C 2.351836 3.051277 2.892587 2.895319 2.684738 18 H 2.550867 3.625002 2.779715 2.698857 2.097699 19 H 2.816406 3.188866 3.719923 3.976341 3.715246 16 17 18 19 16 H 0.000000 17 C 3.962567 0.000000 18 H 3.723057 1.083704 0.000000 19 H 5.039445 1.082496 1.801989 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): 1.6487837 0.8072879 0.6867312 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 340.6939288112 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= 0.012929 0.005893 0.008302 Rot= 0.999984 -0.005552 -0.000729 0.000336 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.553481962152E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.32D-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 -0.000329656 0.000115905 0.000074944 2 6 -0.000465788 -0.000000700 0.000172408 3 1 0.000001933 -0.000007741 -0.000010030 4 6 0.000060228 -0.000035426 0.000010773 5 6 -0.000115832 0.000087518 0.000043035 6 6 -0.000065022 -0.000143071 -0.000079881 7 6 -0.000049547 -0.000015533 -0.000109211 8 1 -0.000019947 -0.000000468 -0.000010421 9 1 0.000004220 -0.000016519 -0.000018488 10 1 0.000004526 -0.000004820 -0.000013098 11 16 0.001120276 -0.000578149 -0.001520620 12 8 0.000207274 -0.000363333 -0.000114047 13 8 0.001650499 -0.000082353 -0.000830531 14 6 -0.000873287 0.000838022 0.000971609 15 1 -0.000144987 0.000058347 -0.000112090 16 1 -0.000208652 0.000092770 0.000215259 17 6 -0.000635688 0.000092863 0.001228247 18 1 -0.000061901 -0.000055652 -0.000018893 19 1 -0.000078649 0.000018340 0.000121036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650499 RMS 0.000467430 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 = 0.000003435 at pt 16 Maximum DWI gradient std dev = 0.068991279 at pt 19 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.26577 # 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 -0.532465 -0.325924 0.907141 2 6 0 -0.808427 1.015246 0.377371 3 1 0 -1.256928 -2.386361 0.956595 4 6 0 -1.471176 -1.394362 0.559650 5 6 0 -1.982812 1.183801 -0.479349 6 6 0 -2.820735 0.158717 -0.749285 7 6 0 -2.556676 -1.163788 -0.212269 8 1 0 -2.156786 2.181737 -0.883079 9 1 0 -3.702665 0.285055 -1.373693 10 1 0 -3.260887 -1.958061 -0.459962 11 16 0 2.033802 -0.272397 -0.283452 12 8 0 1.779230 -1.378540 -1.141440 13 8 0 1.758017 1.132509 -0.443595 14 6 0 0.055352 2.048314 0.568260 15 1 0 0.847855 2.052294 1.307943 16 1 0 -0.031097 2.986309 0.034233 17 6 0 0.613765 -0.610144 1.593811 18 1 0 1.204483 0.142786 2.101620 19 1 0 0.850018 -1.614930 1.919226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468178 0.000000 3 H 2.184650 3.479596 0.000000 4 C 1.464066 2.505728 1.089738 0.000000 5 C 2.511002 1.463407 3.915980 2.826343 0.000000 6 C 2.866147 2.460158 3.439904 2.438580 1.351214 7 C 2.460188 2.855213 2.133137 1.351789 2.431425 8 H 3.483054 2.183462 5.006163 3.916633 1.090477 9 H 3.952931 3.460638 4.306777 3.396733 2.136701 10 H 3.460799 3.944140 2.491170 2.135517 3.391924 11 S 2.829506 3.189511 4.103104 3.775512 4.276923 12 O 3.263222 3.838355 3.825665 3.668664 4.599665 13 O 3.032791 2.697104 4.840751 4.221287 3.741351 14 C 2.469286 1.360067 4.641037 3.765950 2.449281 15 H 2.778821 2.164417 4.924958 4.221052 3.458520 16 H 3.461824 2.146410 5.587397 4.641139 2.705918 17 C 1.366067 2.478760 2.657157 2.455904 3.776035 18 H 2.159504 2.790345 3.710285 3.449586 4.231307 19 H 2.144088 3.470675 2.441513 2.699081 4.648762 6 7 8 9 10 6 C 0.000000 7 C 1.451596 0.000000 8 H 2.133387 3.435467 0.000000 9 H 1.087955 2.182049 2.495566 0.000000 10 H 2.181328 1.090016 4.305345 2.462040 0.000000 11 S 4.895854 4.676765 4.893194 5.865699 5.559348 12 O 4.865863 4.439545 5.313619 5.733468 5.118891 13 O 4.691128 4.893165 4.076727 5.603776 5.894174 14 C 3.684885 4.213017 2.649102 4.582898 5.301483 15 H 4.612631 4.923927 3.720913 5.569698 6.007511 16 H 4.048612 4.864424 2.450990 4.770686 5.926430 17 C 4.228124 3.690548 4.648175 5.314040 4.587787 18 H 4.932574 4.605164 4.935977 6.014826 5.560107 19 H 4.872494 4.043806 5.595397 5.931288 4.762123 11 12 13 14 15 11 S 0.000000 12 O 1.422850 0.000000 13 O 1.440647 2.606300 0.000000 14 C 3.166288 4.199781 2.182114 0.000000 15 H 3.056665 4.317124 2.177679 1.084070 0.000000 16 H 3.870904 4.869435 2.620272 1.082817 1.807561 17 C 2.377961 3.070886 2.914992 2.903615 2.687953 18 H 2.559046 3.627975 2.786408 2.702356 2.098410 19 H 2.838227 3.207335 3.735747 3.984465 3.717822 16 17 18 19 16 H 0.000000 17 C 3.972733 0.000000 18 H 3.726441 1.083384 0.000000 19 H 5.049848 1.082269 1.802354 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): 1.6396534 0.8036815 0.6844223 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 340.3023323544 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000387 0.000184 0.000267 Rot= 1.000000 -0.000032 0.000031 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.585153088258E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 -0.000347217 0.000141008 0.000270059 2 6 -0.000534370 0.000215887 0.000316210 3 1 0.000003778 -0.000009001 -0.000014527 4 6 0.000000912 -0.000061857 -0.000034591 5 6 -0.000305878 0.000087945 0.000049017 6 6 -0.000083493 -0.000132021 -0.000138855 7 6 -0.000009813 -0.000094994 -0.000142410 8 1 -0.000035856 0.000000255 -0.000007937 9 1 0.000005807 -0.000024966 -0.000028935 10 1 0.000008951 -0.000011005 -0.000022792 11 16 0.001767439 -0.000645733 -0.002445769 12 8 0.000330424 -0.000595837 -0.000200718 13 8 0.002650730 -0.000390905 -0.001229915 14 6 -0.001666550 0.001157341 0.001452630 15 1 -0.000113370 0.000059491 -0.000099080 16 1 -0.000288922 0.000114907 0.000299520 17 6 -0.001192144 0.000187962 0.001782904 18 1 -0.000064468 -0.000023883 0.000003462 19 1 -0.000125961 0.000025406 0.000191727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650730 RMS 0.000733688 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 = 0.000001796 at pt 14 Maximum DWI gradient std dev = 0.039803211 at pt 24 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.53150 # 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 -0.533889 -0.325327 0.910277 2 6 0 -0.811490 1.018585 0.380150 3 1 0 -1.256516 -2.387034 0.955327 4 6 0 -1.471807 -1.394964 0.558982 5 6 0 -1.986068 1.184172 -0.479181 6 6 0 -2.821272 0.158278 -0.750493 7 6 0 -2.556334 -1.165030 -0.213152 8 1 0 -2.160434 2.181891 -0.883375 9 1 0 -3.702327 0.282723 -1.376619 10 1 0 -3.259920 -1.959347 -0.462280 11 16 0 2.039122 -0.273836 -0.290890 12 8 0 1.781245 -1.382240 -1.142737 13 8 0 1.774227 1.129114 -0.450721 14 6 0 0.040024 2.056459 0.579765 15 1 0 0.846733 2.054549 1.303405 16 1 0 -0.056386 3.000002 0.057722 17 6 0 0.602604 -0.608474 1.607626 18 1 0 1.202887 0.145472 2.101893 19 1 0 0.839372 -1.612161 1.935402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471121 0.000000 3 H 2.185145 3.482402 0.000000 4 C 1.465340 2.508628 1.089791 0.000000 5 C 2.513564 1.464753 3.917087 2.827399 0.000000 6 C 2.867779 2.461241 3.440480 2.438923 1.350420 7 C 2.461195 2.857387 2.132643 1.351021 2.432021 8 H 3.485538 2.183901 5.007291 3.917714 1.090513 9 H 3.954570 3.461888 4.306689 3.396528 2.136247 10 H 3.461962 3.946210 2.491215 2.135147 3.391857 11 S 2.840042 3.201037 4.108515 3.782305 4.285253 12 O 3.269828 3.847781 3.826156 3.671287 4.606454 13 O 3.048789 2.718179 4.850327 4.234053 3.760806 14 C 2.472148 1.357242 4.643996 3.768074 2.446896 15 H 2.779294 2.162250 4.926711 4.222432 3.458314 16 H 3.465930 2.144798 5.591616 4.644395 2.703549 17 C 1.363116 2.480662 2.654260 2.453854 3.777508 18 H 2.158238 2.790061 3.711720 3.450725 4.232053 19 H 2.143051 3.473468 2.440025 2.698751 4.651107 6 7 8 9 10 6 C 0.000000 7 C 1.452609 0.000000 8 H 2.132925 3.436250 0.000000 9 H 1.088016 2.182418 2.495508 0.000000 10 H 2.181700 1.089971 4.305350 2.461426 0.000000 11 S 4.901162 4.681718 4.900806 5.869651 5.563287 12 O 4.869313 4.441384 5.320443 5.735535 5.119513 13 O 4.706485 4.906455 4.095984 5.618390 5.906044 14 C 3.682349 4.212812 2.645473 4.580259 5.301149 15 H 4.611790 4.924074 3.720386 5.569187 6.007795 16 H 4.046381 4.865245 2.445810 4.768000 5.926903 17 C 4.227477 3.688343 4.650333 5.313416 4.585680 18 H 4.932558 4.605279 4.936674 6.014982 5.560745 19 H 4.873275 4.043146 5.598139 5.931872 4.761682 11 12 13 14 15 11 S 0.000000 12 O 1.421513 0.000000 13 O 1.436658 2.604963 0.000000 14 C 3.191349 4.221790 2.220209 0.000000 15 H 3.063486 4.320699 2.189437 1.083715 0.000000 16 H 3.902653 4.901227 2.666436 1.082635 1.805888 17 C 2.404149 3.090696 2.937466 2.911162 2.691438 18 H 2.569148 3.632633 2.794605 2.705733 2.099762 19 H 2.861274 3.227216 3.752616 3.991927 3.720784 16 17 18 19 16 H 0.000000 17 C 3.982157 0.000000 18 H 3.729979 1.083085 0.000000 19 H 5.059655 1.082074 1.802536 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): 1.6305220 0.7999618 0.6820323 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 339.9025856788 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000425 0.000195 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.627741809893E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 -0.000399623 0.000183593 0.000372637 2 6 -0.000632160 0.000321879 0.000416112 3 1 0.000006109 -0.000007849 -0.000017244 4 6 -0.000032280 -0.000057213 -0.000051764 5 6 -0.000443036 0.000090470 0.000093281 6 6 -0.000109353 -0.000149363 -0.000178259 7 6 0.000009145 -0.000141135 -0.000188397 8 1 -0.000049140 0.000001011 -0.000002174 9 1 0.000007041 -0.000031126 -0.000037625 10 1 0.000014743 -0.000016821 -0.000032535 11 16 0.002187100 -0.000767955 -0.003006214 12 8 0.000411305 -0.000774272 -0.000266342 13 8 0.003220822 -0.000470195 -0.001406739 14 6 -0.002031887 0.001287301 0.001706758 15 1 -0.000110495 0.000065108 -0.000081818 16 1 -0.000333181 0.000126428 0.000346947 17 6 -0.001491347 0.000303390 0.002084857 18 1 -0.000070756 -0.000003382 0.000018773 19 1 -0.000153006 0.000040131 0.000229747 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220822 RMS 0.000887497 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 = 0.000001225 at pt 14 Maximum DWI gradient std dev = 0.022612179 at pt 25 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.79726 # 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 -0.535758 -0.324422 0.913429 2 6 0 -0.815042 1.021788 0.383127 3 1 0 -1.255969 -2.387529 0.954035 4 6 0 -1.472444 -1.395388 0.558387 5 6 0 -1.989632 1.184575 -0.478642 6 6 0 -2.821946 0.157655 -0.751756 7 6 0 -2.555979 -1.166305 -0.214290 8 1 0 -2.164609 2.182091 -0.883147 9 1 0 -3.701967 0.280249 -1.379792 10 1 0 -3.258591 -1.960904 -0.465069 11 16 0 2.044657 -0.275483 -0.298521 12 8 0 1.783346 -1.386248 -1.144158 13 8 0 1.790614 1.126139 -0.457551 14 6 0 0.025229 2.064200 0.591129 15 1 0 0.844400 2.057354 1.300126 16 1 0 -0.081568 3.013147 0.081370 17 6 0 0.591587 -0.606235 1.621271 18 1 0 1.200241 0.148579 2.103182 19 1 0 0.828148 -1.608710 1.952282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473601 0.000000 3 H 2.185581 3.484795 0.000000 4 C 1.466426 2.511102 1.089836 0.000000 5 C 2.515688 1.465881 3.918004 2.828272 0.000000 6 C 2.869128 2.462184 3.440925 2.439174 1.349779 7 C 2.462074 2.859286 2.132228 1.350391 2.432543 8 H 3.487614 2.184282 5.008222 3.918606 1.090541 9 H 3.955929 3.462961 4.306588 3.396332 2.135876 10 H 3.462969 3.948015 2.491256 2.134851 3.391825 11 S 2.851273 3.213321 4.113851 3.789258 4.294148 12 O 3.277100 3.857830 3.826541 3.674087 4.613828 13 O 3.065243 2.739903 4.860052 4.247090 3.780757 14 C 2.474692 1.354970 4.646619 3.769994 2.444958 15 H 2.779789 2.160332 4.928318 4.223669 3.457962 16 H 3.469579 2.143491 5.595361 4.647286 2.701481 17 C 1.360648 2.482350 2.651731 2.452083 3.778799 18 H 2.157066 2.789703 3.712863 3.451590 4.232540 19 H 2.142160 3.475894 2.438566 2.698366 4.653141 6 7 8 9 10 6 C 0.000000 7 C 1.453436 0.000000 8 H 2.132533 3.436902 0.000000 9 H 1.088070 2.182706 2.495421 0.000000 10 H 2.182004 1.089927 4.305345 2.460908 0.000000 11 S 4.906817 4.686844 4.909112 5.873813 5.567120 12 O 4.873020 4.443284 5.327994 5.737717 5.119816 13 O 4.722311 4.920096 4.115818 5.633338 5.918138 14 C 3.680307 4.212778 2.642495 4.578101 5.300990 15 H 4.610984 4.924227 3.719728 5.568619 6.008065 16 H 4.044454 4.865999 2.441313 4.765608 5.927331 17 C 4.226936 3.686479 4.652256 5.312894 4.583864 18 H 4.932417 4.605299 4.937160 6.014989 5.561206 19 H 4.873916 4.042533 5.600574 5.932355 4.761204 11 12 13 14 15 11 S 0.000000 12 O 1.420276 0.000000 13 O 1.433308 2.604528 0.000000 14 C 3.216159 4.243559 2.257492 0.000000 15 H 3.072201 4.326031 2.202706 1.083404 0.000000 16 H 3.934493 4.933001 2.712250 1.082479 1.804528 17 C 2.430311 3.110676 2.959778 2.917735 2.694764 18 H 2.580900 3.638808 2.803839 2.708608 2.101176 19 H 2.885048 3.248051 3.770018 3.998461 3.723654 16 17 18 19 16 H 0.000000 17 C 3.990533 0.000000 18 H 3.733163 1.082794 0.000000 19 H 5.068477 1.081890 1.802579 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): 1.6214572 0.7961322 0.6795591 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 339.4967009575 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000034 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.675853338657E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-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 -0.000451010 0.000226592 0.000434148 2 6 -0.000711661 0.000376078 0.000483458 3 1 0.000008309 -0.000005451 -0.000018249 4 6 -0.000053350 -0.000038067 -0.000055553 5 6 -0.000546566 0.000091818 0.000148728 6 6 -0.000133154 -0.000166637 -0.000201069 7 6 0.000026680 -0.000170714 -0.000233187 8 1 -0.000060235 0.000002062 0.000005934 9 1 0.000007507 -0.000034857 -0.000043017 10 1 0.000020985 -0.000021753 -0.000041187 11 16 0.002420017 -0.000856589 -0.003293431 12 8 0.000459361 -0.000885955 -0.000312880 13 8 0.003499455 -0.000481930 -0.001437276 14 6 -0.002163980 0.001292000 0.001795844 15 1 -0.000110199 0.000068568 -0.000058660 16 1 -0.000345389 0.000122657 0.000362807 17 6 -0.001621362 0.000414917 0.002182507 18 1 -0.000078424 0.000013698 0.000033443 19 1 -0.000166985 0.000053561 0.000247639 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499455 RMS 0.000959200 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015887364 at pt 25 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.06304 # 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 -0.538050 -0.323216 0.916645 2 6 0 -0.819079 1.024902 0.386316 3 1 0 -1.255296 -2.387841 0.952750 4 6 0 -1.473092 -1.395644 0.557862 5 6 0 -1.993549 1.185021 -0.477727 6 6 0 -2.822761 0.156869 -0.753067 7 6 0 -2.555574 -1.167629 -0.215695 8 1 0 -2.169387 2.182373 -0.882320 9 1 0 -3.701625 0.277638 -1.383159 10 1 0 -3.256859 -1.962741 -0.468372 11 16 0 2.050386 -0.277318 -0.306305 12 8 0 1.785540 -1.390503 -1.145708 13 8 0 1.807201 1.123459 -0.464071 14 6 0 0.010909 2.071528 0.602322 15 1 0 0.840972 2.060552 1.298066 16 1 0 -0.106281 3.025572 0.104806 17 6 0 0.580722 -0.603415 1.634667 18 1 0 1.196655 0.152190 2.105330 19 1 0 0.816581 -1.604578 1.969567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475686 0.000000 3 H 2.185959 3.486825 0.000000 4 C 1.467354 2.513206 1.089874 0.000000 5 C 2.517445 1.466829 3.918752 2.828984 0.000000 6 C 2.870248 2.463009 3.441265 2.439352 1.349259 7 C 2.462850 2.860948 2.131878 1.349870 2.433001 8 H 3.489343 2.184607 5.008981 3.919331 1.090562 9 H 3.957061 3.463887 4.306480 3.396144 2.135573 10 H 3.463847 3.949592 2.491295 2.134615 3.391821 11 S 2.863166 3.226350 4.119109 3.796358 4.303630 12 O 3.285038 3.868504 3.826865 3.677072 4.621800 13 O 3.082118 2.762286 4.869856 4.260346 3.801273 14 C 2.476884 1.353131 4.648875 3.771672 2.443410 15 H 2.780205 2.158618 4.929684 4.224699 3.457529 16 H 3.472736 2.142431 5.598597 4.649794 2.699770 17 C 1.358572 2.483796 2.649556 2.450568 3.779892 18 H 2.155965 2.789233 3.713793 3.452244 4.232768 19 H 2.141392 3.477964 2.437230 2.697993 4.654884 6 7 8 9 10 6 C 0.000000 7 C 1.454116 0.000000 8 H 2.132199 3.437447 0.000000 9 H 1.088119 2.182934 2.495317 0.000000 10 H 2.182256 1.089886 4.305337 2.460478 0.000000 11 S 4.912808 4.692093 4.918166 5.878199 5.570796 12 O 4.876983 4.445207 5.336315 5.740040 5.119768 13 O 4.738604 4.934023 4.136361 5.648655 5.930376 14 C 3.678680 4.212852 2.640102 4.576361 5.300945 15 H 4.610217 4.924343 3.719030 5.568029 6.008279 16 H 4.042854 4.866692 2.437583 4.763579 5.927727 17 C 4.226464 3.684905 4.653916 5.312440 4.582310 18 H 4.932156 4.605247 4.937401 6.014852 5.561534 19 H 4.874448 4.041995 5.602701 5.932765 4.760750 11 12 13 14 15 11 S 0.000000 12 O 1.419127 0.000000 13 O 1.430457 2.604823 0.000000 14 C 3.240702 4.265042 2.294056 0.000000 15 H 3.082584 4.332900 2.217401 1.083137 0.000000 16 H 3.966020 4.964322 2.757366 1.082339 1.803447 17 C 2.456344 3.130747 2.981786 2.923310 2.697731 18 H 2.594093 3.646359 2.813886 2.710883 2.102387 19 H 2.909207 3.269503 3.787626 4.004026 3.726217 16 17 18 19 16 H 0.000000 17 C 3.997749 0.000000 18 H 3.735782 1.082514 0.000000 19 H 5.076150 1.081719 1.802532 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): 1.6125268 0.7922036 0.6770098 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 339.0872230324 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.725867489598E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-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 -0.000495239 0.000264502 0.000469098 2 6 -0.000772044 0.000397941 0.000525768 3 1 0.000010102 -0.000002616 -0.000017941 4 6 -0.000065753 -0.000013996 -0.000051444 5 6 -0.000623582 0.000093311 0.000204658 6 6 -0.000153892 -0.000179799 -0.000210644 7 6 0.000044791 -0.000188892 -0.000273357 8 1 -0.000069470 0.000003378 0.000015007 9 1 0.000007121 -0.000036732 -0.000045440 10 1 0.000027178 -0.000025623 -0.000048592 11 16 0.002516772 -0.000914344 -0.003380518 12 8 0.000483202 -0.000939100 -0.000345175 13 8 0.003582574 -0.000465729 -0.001380134 14 6 -0.002151799 0.001224160 0.001777146 15 1 -0.000110658 0.000069316 -0.000034812 16 1 -0.000335611 0.000111354 0.000355221 17 6 -0.001639077 0.000510358 0.002146090 18 1 -0.000084606 0.000028053 0.000045398 19 1 -0.000170009 0.000064459 0.000249672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582574 RMS 0.000975507 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= -0.0002776250 Current lowest Hessian eigenvalue = 0.0000113167 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012452847 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.32882 # 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 -0.540754 -0.321718 0.919967 2 6 0 -0.823608 1.027970 0.389728 3 1 0 -1.254504 -2.387970 0.951497 4 6 0 -1.473752 -1.395739 0.557408 5 6 0 -1.997859 1.185521 -0.476434 6 6 0 -2.823727 0.155942 -0.754414 7 6 0 -2.555086 -1.169015 -0.217379 8 1 0 -2.174839 2.182768 -0.880828 9 1 0 -3.701344 0.274895 -1.386661 10 1 0 -3.254682 -1.964865 -0.472233 11 16 0 2.056295 -0.279335 -0.314198 12 8 0 1.787826 -1.394943 -1.147400 13 8 0 1.824011 1.120974 -0.470275 14 6 0 -0.002986 2.078448 0.613306 15 1 0 0.836549 2.064021 1.297166 16 1 0 -0.130243 3.037179 0.127696 17 6 0 0.570023 -0.600022 1.647747 18 1 0 1.192231 0.156359 2.108196 19 1 0 0.804893 -1.599787 1.986970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477437 0.000000 3 H 2.186282 3.488539 0.000000 4 C 1.468147 2.514989 1.089908 0.000000 5 C 2.518901 1.467625 3.919362 2.829562 0.000000 6 C 2.871181 2.463731 3.441524 2.439472 1.348838 7 C 2.463534 2.862401 2.131581 1.349437 2.433403 8 H 3.490781 2.184879 5.009599 3.919918 1.090577 9 H 3.958006 3.464686 4.306375 3.395967 2.135326 10 H 3.464615 3.950970 2.491333 2.134426 3.391836 11 S 2.875696 3.240124 4.124284 3.803589 4.313733 12 O 3.293646 3.879801 3.827171 3.680253 4.630377 13 O 3.099396 2.785344 4.879691 4.273783 3.822420 14 C 2.478717 1.351633 4.650760 3.773097 2.442206 15 H 2.780467 2.157074 4.930742 4.225480 3.457064 16 H 3.475400 2.141573 5.601326 4.651928 2.698444 17 C 1.356813 2.484990 2.647720 2.449290 3.780784 18 H 2.154921 2.788628 3.714576 3.452741 4.232748 19 H 2.140729 3.479699 2.436094 2.697686 4.656363 6 7 8 9 10 6 C 0.000000 7 C 1.454677 0.000000 8 H 2.131914 3.437906 0.000000 9 H 1.088163 2.183118 2.495208 0.000000 10 H 2.182469 1.089846 4.305330 2.460124 0.000000 11 S 4.919133 4.697418 4.928034 5.882836 5.574268 12 O 4.881199 4.447118 5.345445 5.742525 5.119331 13 O 4.755365 4.948181 4.157735 5.664377 5.942688 14 C 3.677400 4.212988 2.638232 4.574990 5.300972 15 H 4.609487 4.924384 3.718362 5.567440 6.008400 16 H 4.041596 4.867341 2.434648 4.761959 5.928109 17 C 4.226038 3.683579 4.655306 5.312033 4.580991 18 H 4.931780 4.605138 4.937384 6.014579 5.561766 19 H 4.874901 4.041556 5.604533 5.933127 4.760369 11 12 13 14 15 11 S 0.000000 12 O 1.418055 0.000000 13 O 1.428000 2.605695 0.000000 14 C 3.264973 4.286204 2.329984 0.000000 15 H 3.094446 4.341113 2.233444 1.082909 0.000000 16 H 3.996934 4.994853 2.801521 1.082209 1.802605 17 C 2.482151 3.150839 3.003387 2.927902 2.700198 18 H 2.608530 3.655158 2.824561 2.712502 2.103201 19 H 2.933423 3.291259 3.805154 4.008620 3.728313 16 17 18 19 16 H 0.000000 17 C 4.003768 0.000000 18 H 3.737705 1.082251 0.000000 19 H 5.082600 1.081557 1.802435 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): 1.6037808 0.7881856 0.6743881 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 338.6759750055 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.775430921090E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 -0.000528707 0.000294162 0.000486529 2 6 -0.000813023 0.000400680 0.000548630 3 1 0.000011431 0.000000169 -0.000016782 4 6 -0.000072117 0.000009489 -0.000043368 5 6 -0.000679213 0.000095025 0.000254873 6 6 -0.000170924 -0.000186991 -0.000209616 7 6 0.000063723 -0.000199004 -0.000306552 8 1 -0.000076957 0.000004788 0.000024016 9 1 0.000005998 -0.000037199 -0.000045381 10 1 0.000032974 -0.000028353 -0.000054623 11 16 0.002517587 -0.000945465 -0.003323371 12 8 0.000488917 -0.000944138 -0.000367671 13 8 0.003537035 -0.000443003 -0.001275186 14 6 -0.002056191 0.001119719 0.001689641 15 1 -0.000110029 0.000067647 -0.000013117 16 1 -0.000312310 0.000097248 0.000331790 17 6 -0.001585224 0.000583388 0.002026337 18 1 -0.000088350 0.000039660 0.000053819 19 1 -0.000164619 0.000072178 0.000240031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537035 RMS 0.000955468 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010555728 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.59461 # 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 -0.543858 -0.319938 0.923427 2 6 0 -0.828629 1.031026 0.393369 3 1 0 -1.253596 -2.387925 0.950293 4 6 0 -1.474423 -1.395687 0.557022 5 6 0 -2.002598 1.186086 -0.474757 6 6 0 -2.824853 0.154892 -0.755780 7 6 0 -2.554485 -1.170472 -0.219352 8 1 0 -2.181031 2.183300 -0.878621 9 1 0 -3.701169 0.272026 -1.390237 10 1 0 -3.252023 -1.967277 -0.476688 11 16 0 2.062374 -0.281533 -0.322146 12 8 0 1.790200 -1.399502 -1.149254 13 8 0 1.841060 1.118597 -0.476169 14 6 0 -0.016501 2.084988 0.624035 15 1 0 0.831227 2.067680 1.297335 16 1 0 -0.153265 3.047933 0.149753 17 6 0 0.559510 -0.596077 1.660453 18 1 0 1.187063 0.161112 2.111658 19 1 0 0.793289 -1.594379 2.004223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478905 0.000000 3 H 2.186554 3.489984 0.000000 4 C 1.468823 2.516500 1.089937 0.000000 5 C 2.520109 1.468295 3.919863 2.830034 0.000000 6 C 2.871957 2.464359 3.441722 2.439551 1.348495 7 C 2.464136 2.863669 2.131331 1.349077 2.433758 8 H 3.491978 2.185105 5.010105 3.920397 1.090587 9 H 3.958796 3.465374 4.306278 3.395803 2.135123 10 H 3.465285 3.952172 2.491371 2.134275 3.391868 11 S 2.888836 3.254639 4.129363 3.810933 4.324488 12 O 3.302922 3.891712 3.827501 3.683634 4.639561 13 O 3.117064 2.809094 4.889518 4.287370 3.844251 14 C 2.480204 1.350405 4.652289 3.774272 2.441301 15 H 2.780538 2.155674 4.931464 4.225992 3.456600 16 H 3.477598 2.140883 5.603583 4.653718 2.697503 17 C 1.355317 2.485940 2.646204 2.448229 3.781485 18 H 2.153925 2.787882 3.715262 3.453119 4.232500 19 H 2.140160 3.481124 2.435205 2.697479 4.657608 6 7 8 9 10 6 C 0.000000 7 C 1.455144 0.000000 8 H 2.131674 3.438297 0.000000 9 H 1.088202 2.183267 2.495103 0.000000 10 H 2.182652 1.089808 4.305330 2.459834 0.000000 11 S 4.925799 4.702782 4.938780 5.887755 5.577493 12 O 4.885660 4.448984 5.355407 5.745189 5.118469 13 O 4.772595 4.962520 4.180045 5.680537 5.955008 14 C 3.676412 4.213156 2.636821 4.573937 5.301042 15 H 4.608792 4.924329 3.717775 5.566869 6.008409 16 H 4.040676 4.867960 2.432484 4.760762 5.928496 17 C 4.225642 3.682466 4.656436 5.311657 4.579885 18 H 4.931299 4.604986 4.937111 6.014182 5.561930 19 H 4.875297 4.041234 5.606088 5.933462 4.760097 11 12 13 14 15 11 S 0.000000 12 O 1.417053 0.000000 13 O 1.425857 2.607000 0.000000 14 C 3.288982 4.307017 2.365353 0.000000 15 H 3.107611 4.350492 2.250742 1.082717 0.000000 16 H 4.027044 5.024355 2.844547 1.082086 1.801962 17 C 2.507636 3.170890 3.024506 2.931563 2.702090 18 H 2.624025 3.665083 2.835725 2.713465 2.103508 19 H 2.957387 3.313039 3.822357 4.012284 3.729854 16 17 18 19 16 H 0.000000 17 C 4.008625 0.000000 18 H 3.738889 1.082009 0.000000 19 H 5.087837 1.081405 1.802317 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): 1.5952569 0.7840871 0.6716957 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 338.2643136970 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.823075029012E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.87D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 -0.000550165 0.000314600 0.000491178 2 6 -0.000835696 0.000392206 0.000556096 3 1 0.000012363 0.000002643 -0.000015207 4 6 -0.000074099 0.000029753 -0.000034129 5 6 -0.000717037 0.000096577 0.000296541 6 6 -0.000184214 -0.000188173 -0.000200210 7 6 0.000082473 -0.000203101 -0.000331392 8 1 -0.000082737 0.000006066 0.000032235 9 1 0.000004352 -0.000036618 -0.000043418 10 1 0.000038114 -0.000029939 -0.000059162 11 16 0.002453906 -0.000956006 -0.003165427 12 8 0.000481026 -0.000912567 -0.000383939 13 8 0.003409378 -0.000422299 -0.001148775 14 6 -0.001916413 0.001002387 0.001560701 15 1 -0.000107823 0.000064391 0.000004752 16 1 -0.000282210 0.000083242 0.000299137 17 6 -0.001488216 0.000631818 0.001859534 18 1 -0.000089544 0.000048458 0.000058850 19 1 -0.000153458 0.000076561 0.000222635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409378 RMS 0.000912551 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009174059 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.86040 # 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 -0.547348 -0.317887 0.927041 2 6 0 -0.834140 1.034099 0.397240 3 1 0 -1.252570 -2.387713 0.949139 4 6 0 -1.475101 -1.395500 0.556699 5 6 0 -2.007795 1.186727 -0.472693 6 6 0 -2.826151 0.153736 -0.757143 7 6 0 -2.553748 -1.172004 -0.221613 8 1 0 -2.188015 2.183987 -0.875663 9 1 0 -3.701139 0.269039 -1.393824 10 1 0 -3.248855 -1.969974 -0.481758 11 16 0 2.068615 -0.283915 -0.330087 12 8 0 1.792655 -1.404113 -1.151297 13 8 0 1.858358 1.116253 -0.481763 14 6 0 -0.029682 2.091187 0.634454 15 1 0 0.825105 2.071486 1.298445 16 1 0 -0.175253 3.057855 0.170752 17 6 0 0.549203 -0.591620 1.672736 18 1 0 1.181242 0.166441 2.115610 19 1 0 0.781940 -1.588420 2.021092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480137 0.000000 3 H 2.186780 3.491200 0.000000 4 C 1.469398 2.517779 1.089962 0.000000 5 C 2.521116 1.468858 3.920280 2.830425 0.000000 6 C 2.872603 2.464903 3.441878 2.439600 1.348216 7 C 2.464663 2.864773 2.131120 1.348777 2.434074 8 H 3.492979 2.185292 5.010529 3.920795 1.090592 9 H 3.959457 3.465965 4.306193 3.395655 2.134958 10 H 3.465869 3.953219 2.491411 2.134154 3.391912 11 S 2.902549 3.269886 4.134326 3.818368 4.335925 12 O 3.312852 3.904215 3.827884 3.687215 4.649341 13 O 3.135109 2.833539 4.899299 4.301076 3.866807 14 C 2.481376 1.349392 4.653497 3.775218 2.440647 15 H 2.780408 2.154399 4.931856 4.226243 3.456161 16 H 3.479377 2.140331 5.605418 4.655205 2.696916 17 C 1.354036 2.486663 2.644982 2.447360 3.782013 18 H 2.152973 2.787004 3.715885 3.453408 4.232051 19 H 2.139675 3.482272 2.434580 2.697388 4.658651 6 7 8 9 10 6 C 0.000000 7 C 1.455536 0.000000 8 H 2.131474 3.438636 0.000000 9 H 1.088238 2.183390 2.495007 0.000000 10 H 2.182810 1.089772 4.305337 2.459594 0.000000 11 S 4.932813 4.708153 4.950464 5.892992 5.580437 12 O 4.890360 4.450776 5.366206 5.748045 5.117157 13 O 4.790292 4.976995 4.203374 5.697160 5.967279 14 C 3.675663 4.213334 2.635805 4.573154 5.301135 15 H 4.608131 4.924170 3.717297 5.566328 6.008300 16 H 4.040069 4.868563 2.431017 4.759965 5.928901 17 C 4.225267 3.681536 4.657327 5.311302 4.578968 18 H 4.930727 4.604802 4.936608 6.013676 5.562045 19 H 4.875656 4.041032 5.607395 5.933785 4.759952 11 12 13 14 15 11 S 0.000000 12 O 1.416115 0.000000 13 O 1.423968 2.608608 0.000000 14 C 3.312748 4.327464 2.400236 0.000000 15 H 3.121915 4.360869 2.269190 1.082558 0.000000 16 H 4.056256 5.052686 2.886377 1.081969 1.801480 17 C 2.532705 3.190842 3.045091 2.934381 2.703396 18 H 2.640395 3.676023 2.847275 2.713818 2.103280 19 H 2.980823 3.334600 3.839038 4.015097 3.730817 16 17 18 19 16 H 0.000000 17 C 4.012414 0.000000 18 H 3.739362 1.081789 0.000000 19 H 5.091940 1.081262 1.802197 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): 1.5869838 0.7799173 0.6689335 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 337.8532458083 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.867946211474E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 -0.000559460 0.000326155 0.000485331 2 6 -0.000841791 0.000377241 0.000551144 3 1 0.000013020 0.000004695 -0.000013578 4 6 -0.000072631 0.000045872 -0.000025790 5 6 -0.000739756 0.000097416 0.000328732 6 6 -0.000194105 -0.000184205 -0.000184361 7 6 0.000099600 -0.000202400 -0.000347191 8 1 -0.000086858 0.000007015 0.000039237 9 1 0.000002374 -0.000035288 -0.000040098 10 1 0.000042391 -0.000030435 -0.000062101 11 16 0.002349257 -0.000951493 -0.002941061 12 8 0.000463154 -0.000855175 -0.000396201 13 8 0.003232163 -0.000406273 -0.001017374 14 6 -0.001757826 0.000886876 0.001409835 15 1 -0.000104087 0.000060407 0.000018109 16 1 -0.000250160 0.000070787 0.000262449 17 6 -0.001367917 0.000656451 0.001671062 18 1 -0.000088476 0.000054527 0.000061049 19 1 -0.000138892 0.000077829 0.000200808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232163 RMS 0.000856273 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008103172 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.12618 # 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 -0.551199 -0.315578 0.930813 2 6 0 -0.840128 1.037212 0.401330 3 1 0 -1.251417 -2.387347 0.948027 4 6 0 -1.475776 -1.395189 0.556428 5 6 0 -2.013472 1.187448 -0.470240 6 6 0 -2.827633 0.152491 -0.758475 7 6 0 -2.552862 -1.173613 -0.224154 8 1 0 -2.195832 2.184835 -0.871935 9 1 0 -3.701297 0.265944 -1.397357 10 1 0 -3.245165 -1.972943 -0.487439 11 16 0 2.075014 -0.286489 -0.337953 12 8 0 1.795180 -1.408713 -1.153556 13 8 0 1.875909 1.113878 -0.487070 14 6 0 -0.042573 2.097099 0.644510 15 1 0 0.818278 2.075430 1.300341 16 1 0 -0.196200 3.067007 0.190534 17 6 0 0.539125 -0.586703 1.684552 18 1 0 1.174852 0.172316 2.119966 19 1 0 0.770985 -1.581989 2.037375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481173 0.000000 3 H 2.186967 3.492225 0.000000 4 C 1.469886 2.518864 1.089983 0.000000 5 C 2.521960 1.469334 3.920634 2.830756 0.000000 6 C 2.873140 2.465371 3.442003 2.439631 1.347989 7 C 2.465122 2.865734 2.130943 1.348525 2.434360 8 H 3.493821 2.185447 5.010892 3.921132 1.090594 9 H 3.960008 3.466471 4.306123 3.395524 2.134823 10 H 3.466374 3.954130 2.491451 2.134057 3.391966 11 S 2.916781 3.285845 4.139141 3.825865 4.348070 12 O 3.323407 3.917278 3.828332 3.690986 4.659700 13 O 3.153505 2.858669 4.908996 4.314870 3.890114 14 C 2.482273 1.348551 4.654425 3.775964 2.440199 15 H 2.780097 2.153237 4.931951 4.226262 3.455760 16 H 3.480793 2.139894 5.606893 4.656435 2.696635 17 C 1.352937 2.487187 2.644017 2.446659 3.782393 18 H 2.152064 2.786019 3.716462 3.453629 4.231439 19 H 2.139263 3.483180 2.434212 2.697412 4.659519 6 7 8 9 10 6 C 0.000000 7 C 1.455867 0.000000 8 H 2.131307 3.438933 0.000000 9 H 1.088270 2.183491 2.494922 0.000000 10 H 2.182948 1.089740 4.305352 2.459395 0.000000 11 S 4.940191 4.713509 4.963135 5.898584 5.583080 12 O 4.895287 4.452474 5.377832 5.751102 5.115383 13 O 4.808454 4.991568 4.227783 5.714267 5.979454 14 C 3.675108 4.213511 2.635114 4.572593 5.301240 15 H 4.607503 4.923916 3.716936 5.565822 6.008083 16 H 4.039735 4.869155 2.430143 4.759523 5.929328 17 C 4.224908 3.680761 4.658009 5.310966 4.578216 18 H 4.930081 4.604593 4.935911 6.013083 5.562127 19 H 4.875987 4.040946 5.608481 5.934101 4.759937 11 12 13 14 15 11 S 0.000000 12 O 1.415239 0.000000 13 O 1.422290 2.610400 0.000000 14 C 3.336300 4.347538 2.434701 0.000000 15 H 3.137205 4.372094 2.288668 1.082428 0.000000 16 H 4.084562 5.079787 2.927028 1.081858 1.801128 17 C 2.557266 3.210643 3.065112 2.936470 2.704164 18 H 2.657472 3.687872 2.859135 2.713648 2.102564 19 H 3.003497 3.355747 3.855046 4.017168 3.731243 16 17 18 19 16 H 0.000000 17 C 4.015269 0.000000 18 H 3.739215 1.081593 0.000000 19 H 5.095040 1.081128 1.802086 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): 1.5789840 0.7756858 0.6661014 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 337.4435447251 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.909612761353E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.82D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-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 -0.000557085 0.000329796 0.000470277 2 6 -0.000833410 0.000358687 0.000536043 3 1 0.000013536 0.000006308 -0.000012179 4 6 -0.000068226 0.000057851 -0.000019868 5 6 -0.000749665 0.000097043 0.000351466 6 6 -0.000201218 -0.000176230 -0.000163715 7 6 0.000113747 -0.000197783 -0.000353802 8 1 -0.000089404 0.000007501 0.000044801 9 1 0.000000215 -0.000033451 -0.000035882 10 1 0.000045655 -0.000029939 -0.000063380 11 16 0.002220714 -0.000936253 -0.002677525 12 8 0.000438313 -0.000781590 -0.000405583 13 8 0.003028200 -0.000394768 -0.000890506 14 6 -0.001596408 0.000781309 0.001251019 15 1 -0.000099166 0.000056353 0.000026986 16 1 -0.000219282 0.000060369 0.000225506 17 6 -0.001238047 0.000660223 0.001478107 18 1 -0.000085617 0.000058078 0.000061069 19 1 -0.000122851 0.000076497 0.000177165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028200 RMS 0.000793325 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007250364 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.39197 # 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 -0.555379 -0.313027 0.934725 2 6 0 -0.846572 1.040380 0.405620 3 1 0 -1.250116 -2.386838 0.946929 4 6 0 -1.476433 -1.394765 0.556191 5 6 0 -2.019643 1.188253 -0.467401 6 6 0 -2.829314 0.151170 -0.759745 7 6 0 -2.551820 -1.175292 -0.226956 8 1 0 -2.204506 2.185845 -0.867436 9 1 0 -3.701687 0.262754 -1.400769 10 1 0 -3.240962 -1.976165 -0.493700 11 16 0 2.081567 -0.289263 -0.345675 12 8 0 1.797761 -1.413241 -1.156060 13 8 0 1.893712 1.111421 -0.492103 14 6 0 -0.055225 2.102782 0.654149 15 1 0 0.810840 2.079533 1.302850 16 1 0 -0.216170 3.075474 0.209004 17 6 0 0.529296 -0.581385 1.695870 18 1 0 1.167975 0.178684 2.124651 19 1 0 0.760524 -1.575172 2.052918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482045 0.000000 3 H 2.187122 3.493091 0.000000 4 C 1.470301 2.519787 1.090002 0.000000 5 C 2.522671 1.469737 3.920941 2.831042 0.000000 6 C 2.873585 2.465773 3.442105 2.439650 1.347803 7 C 2.465518 2.866570 2.130795 1.348312 2.434619 8 H 3.494534 2.185577 5.011208 3.921424 1.090593 9 H 3.960468 3.466904 4.306068 3.395411 2.134712 10 H 3.466811 3.954924 2.491492 2.133978 3.392028 11 S 2.931462 3.302483 4.143761 3.833387 4.360939 12 O 3.334535 3.930852 3.828839 3.694928 4.670610 13 O 3.172213 2.884460 4.918565 4.328714 3.914187 14 C 2.482944 1.347849 4.655124 3.776542 2.439914 15 H 2.779643 2.152180 4.931804 4.226093 3.455402 16 H 3.481907 2.139550 5.608069 4.657450 2.696598 17 C 1.351990 2.487544 2.643271 2.446099 3.782650 18 H 2.151198 2.784958 3.717002 3.453796 4.230706 19 H 2.138917 3.483886 2.434068 2.697538 4.660241 6 7 8 9 10 6 C 0.000000 7 C 1.456148 0.000000 8 H 2.131169 3.439197 0.000000 9 H 1.088300 2.183576 2.494849 0.000000 10 H 2.183069 1.089710 4.305374 2.459227 0.000000 11 S 4.947948 4.718836 4.976828 5.904572 5.585415 12 O 4.900436 4.454067 5.390257 5.754370 5.113153 13 O 4.827079 5.006208 4.253311 5.731875 5.991500 14 C 3.674705 4.213681 2.634679 4.572207 5.301348 15 H 4.606909 4.923584 3.716687 5.565352 6.007777 16 H 4.039622 4.869736 2.429741 4.759368 5.929774 17 C 4.224564 3.680117 4.658515 5.310645 4.577605 18 H 4.929383 4.604366 4.935070 6.012426 5.562182 19 H 4.876297 4.040960 5.609378 5.934412 4.760036 11 12 13 14 15 11 S 0.000000 12 O 1.414424 0.000000 13 O 1.420791 2.612272 0.000000 14 C 3.359674 4.367246 2.468815 0.000000 15 H 3.153344 4.384031 2.309050 1.082322 0.000000 16 H 4.112022 5.105672 2.966590 1.081752 1.800875 17 C 2.581237 3.230247 3.084550 2.937958 2.704481 18 H 2.675096 3.700530 2.871254 2.713070 2.101459 19 H 3.025222 3.376333 3.870275 4.018625 3.731220 16 17 18 19 16 H 0.000000 17 C 4.017351 0.000000 18 H 3.738577 1.081420 0.000000 19 H 5.097300 1.081001 1.801992 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): 1.5712761 0.7714023 0.6631995 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 337.0358321689 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.947926372413E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000544108 0.000326819 0.000447060 2 6 -0.000812929 0.000338340 0.000512717 3 1 0.000014056 0.000007510 -0.000011207 4 6 -0.000061165 0.000066117 -0.000017311 5 6 -0.000748797 0.000095158 0.000365216 6 6 -0.000206328 -0.000165411 -0.000139646 7 6 0.000123891 -0.000189942 -0.000351621 8 1 -0.000090488 0.000007457 0.000048858 9 1 -0.000002036 -0.000031298 -0.000031120 10 1 0.000047818 -0.000028596 -0.000063031 11 16 0.002080187 -0.000913473 -0.002396357 12 8 0.000409099 -0.000699753 -0.000412288 13 8 0.002813382 -0.000386579 -0.000772951 14 6 -0.001441704 0.000689118 0.001094130 15 1 -0.000093490 0.000052616 0.000031924 16 1 -0.000191292 0.000051914 0.000190785 17 6 -0.001107847 0.000647303 0.001291726 18 1 -0.000081493 0.000059474 0.000059517 19 1 -0.000106757 0.000073227 0.000153601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813382 RMS 0.000728346 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006579169 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.65776 # 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 -0.559842 -0.310252 0.938740 2 6 0 -0.853442 1.043615 0.410079 3 1 0 -1.248636 -2.386202 0.945796 4 6 0 -1.477050 -1.394238 0.555957 5 6 0 -2.026312 1.189137 -0.464185 6 6 0 -2.831216 0.149790 -0.760914 7 6 0 -2.550631 -1.177032 -0.229987 8 1 0 -2.214046 2.187003 -0.862184 9 1 0 -3.702355 0.259482 -1.403986 10 1 0 -3.236274 -1.979613 -0.500477 11 16 0 2.088268 -0.292246 -0.353188 12 8 0 1.800386 -1.417644 -1.158835 13 8 0 1.911763 1.108838 -0.496874 14 6 0 -0.067685 2.108301 0.663330 15 1 0 0.802876 2.083829 1.305797 16 1 0 -0.235278 3.083359 0.226126 17 6 0 0.519731 -0.575725 1.706663 18 1 0 1.160685 0.185485 2.129605 19 1 0 0.750622 -1.568055 2.067607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482781 0.000000 3 H 2.187249 3.493826 0.000000 4 C 1.470653 2.520574 1.090019 0.000000 5 C 2.523272 1.470081 3.921209 2.831291 0.000000 6 C 2.873953 2.466118 3.442192 2.439660 1.347650 7 C 2.465861 2.867300 2.130669 1.348133 2.434854 8 H 3.495140 2.185688 5.011489 3.921681 1.090589 9 H 3.960852 3.467275 4.306026 3.395313 2.134620 10 H 3.467189 3.955617 2.491532 2.133913 3.392094 11 S 2.946504 3.319753 4.148125 3.840888 4.374538 12 O 3.346164 3.944881 3.829375 3.699006 4.682036 13 O 3.191181 2.910872 4.927953 4.342568 3.939029 14 C 2.483439 1.347259 4.655641 3.776986 2.439749 15 H 2.779092 2.151220 4.931479 4.225787 3.455085 16 H 3.482780 2.139281 5.609004 4.658290 2.696740 17 C 1.351170 2.487770 2.642701 2.445654 3.782811 18 H 2.150379 2.783858 3.717500 3.453917 4.229895 19 H 2.138627 3.484428 2.434103 2.697744 4.660841 6 7 8 9 10 6 C 0.000000 7 C 1.456390 0.000000 8 H 2.131054 3.439433 0.000000 9 H 1.088327 2.183647 2.494785 0.000000 10 H 2.183176 1.089682 4.305400 2.459086 0.000000 11 S 4.956104 4.724130 4.991559 5.910998 5.587455 12 O 4.905806 4.455558 5.403438 5.757865 5.110498 13 O 4.846168 5.020895 4.279976 5.750007 6.003401 14 C 3.674417 4.213840 2.634436 4.571953 5.301457 15 H 4.606347 4.923196 3.716531 5.564915 6.007405 16 H 4.039674 4.870301 2.429690 4.759429 5.930229 17 C 4.224235 3.679580 4.658882 5.310341 4.577111 18 H 4.928657 4.604128 4.934135 6.011730 5.562215 19 H 4.876586 4.041053 5.610115 5.934716 4.760229 11 12 13 14 15 11 S 0.000000 12 O 1.413670 0.000000 13 O 1.419449 2.614136 0.000000 14 C 3.382908 4.386600 2.502641 0.000000 15 H 3.170204 4.396561 2.330206 1.082238 0.000000 16 H 4.138741 5.130406 3.005204 1.081653 1.800698 17 C 2.604545 3.249613 3.103399 2.938979 2.704458 18 H 2.693120 3.713903 2.883590 2.712208 2.100094 19 H 3.045855 3.396257 3.884658 4.019603 3.730863 16 17 18 19 16 H 0.000000 17 C 4.018822 0.000000 18 H 3.737595 1.081269 0.000000 19 H 5.098892 1.080883 1.801915 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): 1.5638770 0.7670771 0.6602280 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 336.6306516441 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.982922702252E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 -0.000522128 0.000318596 0.000416927 2 6 -0.000782874 0.000317271 0.000482893 3 1 0.000014675 0.000008358 -0.000010780 4 6 -0.000051659 0.000071211 -0.000018516 5 6 -0.000738983 0.000091721 0.000370720 6 6 -0.000210229 -0.000152827 -0.000113294 7 6 0.000129473 -0.000179518 -0.000341574 8 1 -0.000090254 0.000006892 0.000051447 9 1 -0.000004341 -0.000028981 -0.000026068 10 1 0.000048854 -0.000026581 -0.000061191 11 16 0.001935720 -0.000885278 -0.002114033 12 8 0.000377681 -0.000615985 -0.000416064 13 8 0.002598557 -0.000380243 -0.000666454 14 6 -0.001298778 0.000610723 0.000945852 15 1 -0.000087463 0.000049336 0.000033746 16 1 -0.000166897 0.000045103 0.000159683 17 6 -0.000983253 0.000622320 0.001118434 18 1 -0.000076560 0.000059170 0.000056904 19 1 -0.000091541 0.000068712 0.000131366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598557 RMS 0.000664457 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006079108 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.92355 # 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 -0.564536 -0.307270 0.942810 2 6 0 -0.860701 1.046923 0.414664 3 1 0 -1.246930 -2.385456 0.944565 4 6 0 -1.477599 -1.393619 0.555688 5 6 0 -2.033476 1.190095 -0.460610 6 6 0 -2.833364 0.148365 -0.761941 7 6 0 -2.549309 -1.178821 -0.233203 8 1 0 -2.224441 2.188293 -0.856218 9 1 0 -3.703356 0.256144 -1.406928 10 1 0 -3.231151 -1.983251 -0.507680 11 16 0 2.095110 -0.295443 -0.360431 12 8 0 1.803040 -1.421876 -1.161899 13 8 0 1.930057 1.106095 -0.501387 14 6 0 -0.080002 2.113714 0.672021 15 1 0 0.794459 2.088359 1.309020 16 1 0 -0.253665 3.090764 0.241920 17 6 0 0.510446 -0.569781 1.716917 18 1 0 1.153050 0.192659 2.134774 19 1 0 0.741314 -1.560712 2.081374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483405 0.000000 3 H 2.187354 3.494451 0.000000 4 C 1.470952 2.521249 1.090033 0.000000 5 C 2.523782 1.470376 3.921446 2.831509 0.000000 6 C 2.874258 2.466415 3.442264 2.439664 1.347524 7 C 2.466157 2.867937 2.130562 1.347980 2.435069 8 H 3.495658 2.185785 5.011739 3.921906 1.090584 9 H 3.961173 3.467595 4.305996 3.395228 2.134544 10 H 3.467516 3.956223 2.491569 2.133861 3.392162 11 S 2.961805 3.337595 4.152156 3.848313 4.388860 12 O 3.358208 3.959298 3.829882 3.703174 4.693939 13 O 3.210343 2.937853 4.937100 4.356386 3.964633 14 C 2.483800 1.346761 4.656020 3.777326 2.439669 15 H 2.778492 2.150353 4.931035 4.225391 3.454806 16 H 3.483464 2.139070 5.609747 4.658987 2.697002 17 C 1.350459 2.487899 2.642266 2.445298 3.782900 18 H 2.149607 2.782757 3.717953 3.453998 4.229048 19 H 2.138384 3.484843 2.434266 2.698002 4.661339 6 7 8 9 10 6 C 0.000000 7 C 1.456597 0.000000 8 H 2.130958 3.439644 0.000000 9 H 1.088352 2.183708 2.494729 0.000000 10 H 2.183271 1.089657 4.305430 2.458967 0.000000 11 S 4.964679 4.729395 5.007322 5.917907 5.589225 12 O 4.911402 4.456960 5.417322 5.761614 5.107468 13 O 4.865729 5.035622 4.307773 5.768688 6.015162 14 C 3.674213 4.213988 2.634330 4.571792 5.301561 15 H 4.605817 4.922774 3.716450 5.564506 6.006991 16 H 4.039838 4.870840 2.429880 4.759636 5.930678 17 C 4.223925 3.679130 4.659143 5.310056 4.576710 18 H 4.927922 4.603883 4.933156 6.011020 5.562226 19 H 4.876854 4.041201 5.610721 5.935007 4.760485 11 12 13 14 15 11 S 0.000000 12 O 1.412979 0.000000 13 O 1.418246 2.615923 0.000000 14 C 3.406040 4.405622 2.536241 0.000000 15 H 3.187675 4.409584 2.352020 1.082170 0.000000 16 H 4.164849 5.154092 3.043034 1.081561 1.800579 17 C 2.627127 3.268708 3.121655 2.939657 2.704210 18 H 2.711415 3.727904 2.896110 2.711183 2.098602 19 H 3.065302 3.415459 3.898156 4.020228 3.730291 16 17 18 19 16 H 0.000000 17 C 4.019835 0.000000 18 H 3.736409 1.081138 0.000000 19 H 5.099980 1.080774 1.801857 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): 1.5568028 0.7627199 0.6571875 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 336.2285156403 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.101475057781E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 -0.000493105 0.000306436 0.000381440 2 6 -0.000745736 0.000296185 0.000448266 3 1 0.000015452 0.000008918 -0.000010932 4 6 -0.000040019 0.000073688 -0.000023332 5 6 -0.000721895 0.000086897 0.000368912 6 6 -0.000213594 -0.000139388 -0.000085643 7 6 0.000130398 -0.000167157 -0.000324992 8 1 -0.000088867 0.000005872 0.000052676 9 1 -0.000006681 -0.000026621 -0.000020914 10 1 0.000048809 -0.000024094 -0.000058109 11 16 0.001792505 -0.000853081 -0.001842639 12 8 0.000345840 -0.000534838 -0.000416436 13 8 0.002390829 -0.000374519 -0.000570998 14 6 -0.001169721 0.000544756 0.000810297 15 1 -0.000081409 0.000046491 0.000033339 16 1 -0.000146123 0.000039566 0.000132774 17 6 -0.000867706 0.000589686 0.000961502 18 1 -0.000071247 0.000057634 0.000053617 19 1 -0.000077729 0.000063571 0.000111172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390829 RMS 0.000603641 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005748765 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 3.18934 # 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 -0.569402 -0.304103 0.946871 2 6 0 -0.868306 1.050304 0.419327 3 1 0 -1.244943 -2.384616 0.943153 4 6 0 -1.478047 -1.392919 0.555338 5 6 0 -2.041125 1.191117 -0.456702 6 6 0 -2.835787 0.146910 -0.762778 7 6 0 -2.547880 -1.180644 -0.236554 8 1 0 -2.235663 2.189689 -0.849599 9 1 0 -3.704752 0.252758 -1.409506 10 1 0 -3.225658 -1.987041 -0.515198 11 16 0 2.102084 -0.298858 -0.367356 12 8 0 1.805713 -1.425907 -1.165261 13 8 0 1.948587 1.103170 -0.505638 14 6 0 -0.092223 2.119071 0.680206 15 1 0 0.785649 2.093157 1.312381 16 1 0 -0.271480 3.097786 0.256443 17 6 0 0.501449 -0.563600 1.726622 18 1 0 1.145126 0.200154 2.140112 19 1 0 0.732615 -1.553203 2.094184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483936 0.000000 3 H 2.187442 3.494986 0.000000 4 C 1.471208 2.521829 1.090047 0.000000 5 C 2.524217 1.470632 3.921654 2.831699 0.000000 6 C 2.874511 2.466672 3.442326 2.439663 1.347419 7 C 2.466413 2.868497 2.130470 1.347849 2.435265 8 H 3.496102 2.185871 5.011961 3.922105 1.090578 9 H 3.961443 3.467871 4.305973 3.395155 2.134480 10 H 3.467798 3.956755 2.491603 2.133817 3.392231 11 S 2.977256 3.355939 4.155769 3.855603 4.403884 12 O 3.370566 3.974031 3.830279 3.707376 4.706276 13 O 3.229623 2.965341 4.945936 4.370120 3.990981 14 C 2.484067 1.346338 4.656298 3.777589 2.439647 15 H 2.777880 2.149572 4.930527 4.224945 3.454560 16 H 3.484006 2.138904 5.610342 4.659567 2.697333 17 C 1.349841 2.487959 2.641933 2.445011 3.782937 18 H 2.148885 2.781684 3.718357 3.454045 4.228197 19 H 2.138182 3.485161 2.434514 2.698289 4.661753 6 7 8 9 10 6 C 0.000000 7 C 1.456777 0.000000 8 H 2.130876 3.439832 0.000000 9 H 1.088376 2.183760 2.494678 0.000000 10 H 2.183356 1.089634 4.305461 2.458865 0.000000 11 S 4.973695 4.734641 5.024090 5.925344 5.590766 12 O 4.917242 4.458299 5.431841 5.765656 5.104131 13 O 4.885774 5.050389 4.336679 5.787955 6.026800 14 C 3.674067 4.214122 2.634317 4.571694 5.301657 15 H 4.605319 4.922336 3.716424 5.564121 6.006551 16 H 4.040068 4.871345 2.430223 4.759929 5.931110 17 C 4.223633 3.678751 4.659324 5.309789 4.576382 18 H 4.927197 4.603633 4.932175 6.010314 5.562216 19 H 4.877100 4.041384 5.611218 5.935281 4.760779 11 12 13 14 15 11 S 0.000000 12 O 1.412348 0.000000 13 O 1.417168 2.617584 0.000000 14 C 3.429103 4.424339 2.569666 0.000000 15 H 3.205659 4.423014 2.374383 1.082117 0.000000 16 H 4.190480 5.176849 3.080253 1.081475 1.800502 17 C 2.648937 3.287501 3.139318 2.940095 2.703835 18 H 2.729868 3.742451 2.908777 2.710093 2.097099 19 H 3.083505 3.433908 3.910751 4.020608 3.729607 16 17 18 19 16 H 0.000000 17 C 4.020521 0.000000 18 H 3.735137 1.081025 0.000000 19 H 5.100705 1.080672 1.801814 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): 1.5500700 0.7583406 0.6540792 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 335.8299388308 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.104362240754E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 -0.000459100 0.000291547 0.000342381 2 6 -0.000703866 0.000275516 0.000410478 3 1 0.000016385 0.000009262 -0.000011612 4 6 -0.000026773 0.000074055 -0.000031157 5 6 -0.000699064 0.000081022 0.000360958 6 6 -0.000216845 -0.000125852 -0.000057617 7 6 0.000127036 -0.000153507 -0.000303505 8 1 -0.000086513 0.000004503 0.000052730 9 1 -0.000009049 -0.000024309 -0.000015792 10 1 0.000047781 -0.000021335 -0.000054087 11 16 0.001653787 -0.000817797 -0.001590329 12 8 0.000314922 -0.000459359 -0.000413006 13 8 0.002194498 -0.000368481 -0.000485714 14 6 -0.001054713 0.000489129 0.000689480 15 1 -0.000075531 0.000043968 0.000031492 16 1 -0.000128645 0.000034976 0.000110073 17 6 -0.000762900 0.000553090 0.000821973 18 1 -0.000065878 0.000055278 0.000049942 19 1 -0.000065531 0.000058296 0.000093314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194498 RMS 0.000547042 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005579773 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 3.45512 # 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 -0.574380 -0.300772 0.950857 2 6 0 -0.876213 1.053756 0.424011 3 1 0 -1.242613 -2.383704 0.941468 4 6 0 -1.478361 -1.392147 0.554858 5 6 0 -2.049239 1.192190 -0.452495 6 6 0 -2.838517 0.145437 -0.763376 7 6 0 -2.546376 -1.182483 -0.239984 8 1 0 -2.247671 2.191162 -0.842398 9 1 0 -3.706607 0.249341 -1.411630 10 1 0 -3.219875 -1.990944 -0.522913 11 16 0 2.109178 -0.302489 -0.373926 12 8 0 1.808396 -1.429712 -1.168921 13 8 0 1.967347 1.100046 -0.509616 14 6 0 -0.104384 2.124415 0.687878 15 1 0 0.776497 2.098248 1.315769 16 1 0 -0.288863 3.104508 0.269782 17 6 0 0.492745 -0.557221 1.735772 18 1 0 1.136962 0.207928 2.145575 19 1 0 0.724523 -1.545572 2.106031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484391 0.000000 3 H 2.187517 3.495446 0.000000 4 C 1.471427 2.522330 1.090059 0.000000 5 C 2.524587 1.470856 3.921836 2.831865 0.000000 6 C 2.874720 2.466895 3.442376 2.439658 1.347331 7 C 2.466635 2.868989 2.130390 1.347735 2.435442 8 H 3.496484 2.185951 5.012157 3.922278 1.090571 9 H 3.961668 3.468111 4.305956 3.395090 2.134426 10 H 3.468043 3.957223 2.491633 2.133780 3.392298 11 S 2.992747 3.374710 4.158873 3.862698 4.419578 12 O 3.383133 3.989007 3.830470 3.711549 4.719003 13 O 3.248945 2.993265 4.954393 4.383724 4.018049 14 C 2.484267 1.345978 4.656502 3.777793 2.439663 15 H 2.777287 2.148871 4.929990 4.224480 3.454343 16 H 3.484439 2.138774 5.610818 4.660052 2.697697 17 C 1.349301 2.487973 2.641672 2.444774 3.782940 18 H 2.148213 2.780663 3.718711 3.454061 4.227365 19 H 2.138014 3.485406 2.434809 2.698587 4.662097 6 7 8 9 10 6 C 0.000000 7 C 1.456933 0.000000 8 H 2.130806 3.440001 0.000000 9 H 1.088398 2.183806 2.494632 0.000000 10 H 2.183432 1.089613 4.305491 2.458780 0.000000 11 S 4.983172 4.739886 5.041815 5.933355 5.592127 12 O 4.923349 4.459607 5.446928 5.770042 5.100570 13 O 4.906323 5.065209 4.366652 5.807847 6.038349 14 C 3.673959 4.214241 2.634365 4.571635 5.301742 15 H 4.604850 4.921895 3.716438 5.563756 6.006099 16 H 4.040329 4.871809 2.430654 4.760263 5.931511 17 C 4.223361 3.678427 4.659447 5.309542 4.576108 18 H 4.926494 4.603381 4.931221 6.009624 5.562184 19 H 4.877321 4.041584 5.611626 5.935534 4.761089 11 12 13 14 15 11 S 0.000000 12 O 1.411779 0.000000 13 O 1.416203 2.619089 0.000000 14 C 3.452122 4.442775 2.602959 0.000000 15 H 3.224073 4.436779 2.397199 1.082074 0.000000 16 H 4.215755 5.198800 3.117020 1.081397 1.800455 17 C 2.669938 3.305967 3.156383 2.940377 2.703411 18 H 2.748384 3.757469 2.921550 2.709012 2.095668 19 H 3.100438 3.451596 3.922438 4.020827 3.728893 16 17 18 19 16 H 0.000000 17 C 4.020982 0.000000 18 H 3.733866 1.080928 0.000000 19 H 5.101177 1.080579 1.801786 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): 1.5436951 0.7539484 0.6509048 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 335.4354520453 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.106978025634E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 -0.000422194 0.000274913 0.000301599 2 6 -0.000659315 0.000255542 0.000371157 3 1 0.000017423 0.000009478 -0.000012713 4 6 -0.000012554 0.000072819 -0.000041092 5 6 -0.000671917 0.000074500 0.000348186 6 6 -0.000220142 -0.000112828 -0.000030079 7 6 0.000120031 -0.000139180 -0.000278811 8 1 -0.000083387 0.000002919 0.000051814 9 1 -0.000011390 -0.000022115 -0.000010843 10 1 0.000045930 -0.000018487 -0.000049476 11 16 0.001521516 -0.000780130 -0.001361909 12 8 0.000285868 -0.000391173 -0.000405591 13 8 0.002011781 -0.000361613 -0.000409491 14 6 -0.000952814 0.000441729 0.000583790 15 1 -0.000069957 0.000041648 0.000028827 16 1 -0.000113971 0.000031074 0.000091254 17 6 -0.000669265 0.000515256 0.000699471 18 1 -0.000060674 0.000052434 0.000046074 19 1 -0.000054967 0.000053213 0.000077832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011781 RMS 0.000495195 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005561683 at pt 71 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 3.72091 # 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 -0.579413 -0.297296 0.954700 2 6 0 -0.884376 1.057272 0.428661 3 1 0 -1.239879 -2.382737 0.939419 4 6 0 -1.478507 -1.391316 0.554197 5 6 0 -2.057796 1.193302 -0.448024 6 6 0 -2.841589 0.143958 -0.763689 7 6 0 -2.544834 -1.184323 -0.243439 8 1 0 -2.260411 2.192681 -0.834698 9 1 0 -3.708989 0.245908 -1.413210 10 1 0 -3.213885 -1.994918 -0.530704 11 16 0 2.116378 -0.306330 -0.380118 12 8 0 1.811084 -1.433282 -1.172868 13 8 0 1.986327 1.096717 -0.513303 14 6 0 -0.116517 2.129772 0.695043 15 1 0 0.767044 2.103641 1.319098 16 1 0 -0.305933 3.111002 0.282036 17 6 0 0.484338 -0.550672 1.744367 18 1 0 1.128599 0.215948 2.151121 19 1 0 0.717027 -1.537850 2.116928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484780 0.000000 3 H 2.187582 3.495843 0.000000 4 C 1.471616 2.522763 1.090071 0.000000 5 C 2.524903 1.471053 3.921995 2.832009 0.000000 6 C 2.874892 2.467088 3.442418 2.439648 1.347256 7 C 2.466827 2.869423 2.130319 1.347637 2.435603 8 H 3.496810 2.186025 5.012327 3.922428 1.090563 9 H 3.961857 3.468319 4.305943 3.395032 2.134380 10 H 3.468255 3.957633 2.491659 2.133749 3.392363 11 S 3.008174 3.393826 4.161382 3.869539 4.435903 12 O 3.395804 4.004155 3.830352 3.715632 4.732079 13 O 3.268230 3.021554 4.962399 4.397151 4.045803 14 C 2.484422 1.345668 4.656651 3.777952 2.439701 15 H 2.776730 2.148245 4.929451 4.224015 3.454151 16 H 3.484790 2.138669 5.611201 4.660458 2.698071 17 C 1.348829 2.487959 2.641463 2.444575 3.782918 18 H 2.147591 2.779705 3.719015 3.454051 4.226569 19 H 2.137874 3.485597 2.435126 2.698882 4.662383 6 7 8 9 10 6 C 0.000000 7 C 1.457070 0.000000 8 H 2.130745 3.440151 0.000000 9 H 1.088418 2.183845 2.494590 0.000000 10 H 2.183501 1.089594 4.305521 2.458708 0.000000 11 S 4.993127 4.745150 5.060433 5.941981 5.593363 12 O 4.929754 4.460924 5.462512 5.774829 5.096874 13 O 4.927395 5.080098 4.397638 5.828407 6.049853 14 C 3.673877 4.214344 2.634453 4.571600 5.301812 15 H 4.604410 4.921460 3.716483 5.563412 6.005644 16 H 4.040599 4.872229 2.431130 4.760610 5.931876 17 C 4.223108 3.678148 4.659529 5.309314 4.575877 18 H 4.925819 4.603128 4.930312 6.008961 5.562129 19 H 4.877517 4.041788 5.611960 5.935763 4.761400 11 12 13 14 15 11 S 0.000000 12 O 1.411268 0.000000 13 O 1.415342 2.620425 0.000000 14 C 3.475110 4.460952 2.636145 0.000000 15 H 3.242838 4.450813 2.420381 1.082039 0.000000 16 H 4.240778 5.220060 3.153469 1.081326 1.800432 17 C 2.690110 3.324080 3.172843 2.940559 2.702990 18 H 2.766885 3.772883 2.934384 2.707988 2.094366 19 H 3.116097 3.468523 3.933215 4.020946 3.728202 16 17 18 19 16 H 0.000000 17 C 4.021293 0.000000 18 H 3.732653 1.080846 0.000000 19 H 5.101480 1.080494 1.801768 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): 1.5376939 0.7495519 0.6476671 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 335.0455996648 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.109347338438E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-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 -0.000384207 0.000257383 0.000260805 2 6 -0.000613805 0.000236426 0.000331770 3 1 0.000018483 0.000009644 -0.000014094 4 6 0.000001849 0.000070448 -0.000052080 5 6 -0.000641747 0.000067738 0.000332025 6 6 -0.000223354 -0.000100761 -0.000003863 7 6 0.000110259 -0.000124719 -0.000252556 8 1 -0.000079689 0.000001249 0.000050181 9 1 -0.000013641 -0.000020092 -0.000006172 10 1 0.000043439 -0.000015694 -0.000044594 11 16 0.001396846 -0.000740573 -0.001159403 12 8 0.000259217 -0.000330964 -0.000394370 13 8 0.001843399 -0.000353684 -0.000341269 14 6 -0.000862561 0.000400693 0.000492479 15 1 -0.000064725 0.000039432 0.000025768 16 1 -0.000101597 0.000027678 0.000075818 17 6 -0.000586469 0.000477961 0.000592832 18 1 -0.000055771 0.000049327 0.000042147 19 1 -0.000045927 0.000048507 0.000064577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843399 RMS 0.000448206 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005674177 at pt 71 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 3.98670 # 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 -0.584449 -0.293696 0.958340 2 6 0 -0.892750 1.060842 0.433226 3 1 0 -1.236685 -2.381731 0.936920 4 6 0 -1.478456 -1.390435 0.553311 5 6 0 -2.066768 1.194441 -0.443328 6 6 0 -2.845032 0.142485 -0.763673 7 6 0 -2.543289 -1.186148 -0.246869 8 1 0 -2.273825 2.194220 -0.826575 9 1 0 -3.711958 0.242477 -1.414164 10 1 0 -3.207771 -1.998929 -0.538464 11 16 0 2.123667 -0.310372 -0.385920 12 8 0 1.813774 -1.436612 -1.177082 13 8 0 2.005519 1.093181 -0.516675 14 6 0 -0.128642 2.135161 0.701710 15 1 0 0.757332 2.109332 1.322300 16 1 0 -0.322788 3.117321 0.293307 17 6 0 0.476229 -0.543977 1.752406 18 1 0 1.120072 0.224192 2.156708 19 1 0 0.710111 -1.530055 2.126901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485116 0.000000 3 H 2.187638 3.496186 0.000000 4 C 1.471779 2.523139 1.090082 0.000000 5 C 2.525172 1.471228 3.922133 2.832134 0.000000 6 C 2.875034 2.467256 3.442451 2.439636 1.347192 7 C 2.466993 2.869804 2.130256 1.347550 2.435749 8 H 3.497090 2.186095 5.012475 3.922556 1.090555 9 H 3.962015 3.468501 4.305931 3.394980 2.134340 10 H 3.468438 3.957992 2.491681 2.133722 3.392425 11 S 3.023443 3.413210 4.163220 3.876078 4.452809 12 O 3.408484 4.019408 3.829824 3.719566 4.745466 13 O 3.287405 3.050135 4.969893 4.410363 4.074206 14 C 2.484546 1.345402 4.656759 3.778075 2.439755 15 H 2.776218 2.147686 4.928922 4.223560 3.453984 16 H 3.485079 2.138583 5.611508 4.660798 2.698438 17 C 1.348414 2.487928 2.641294 2.444405 3.782880 18 H 2.147018 2.778817 3.719277 3.454019 4.225815 19 H 2.137757 3.485749 2.435451 2.699167 4.662618 6 7 8 9 10 6 C 0.000000 7 C 1.457190 0.000000 8 H 2.130692 3.440285 0.000000 9 H 1.088437 2.183880 2.494552 0.000000 10 H 2.183565 1.089576 4.305550 2.458649 0.000000 11 S 5.003574 4.750453 5.079871 5.951256 5.594527 12 O 4.936490 4.462290 5.478527 5.780074 5.093128 13 O 4.949007 5.095075 4.429572 5.849677 6.061354 14 C 3.673810 4.214430 2.634569 4.571579 5.301865 15 H 4.603998 4.921035 3.716555 5.563087 6.005189 16 H 4.040863 4.872604 2.431625 4.760952 5.932199 17 C 4.222874 3.677904 4.659578 5.309104 4.575678 18 H 4.925175 4.602875 4.929454 6.008325 5.562054 19 H 4.877689 4.041988 5.612229 5.935966 4.761702 11 12 13 14 15 11 S 0.000000 12 O 1.410811 0.000000 13 O 1.414572 2.621594 0.000000 14 C 3.498066 4.478884 2.669237 0.000000 15 H 3.261879 4.465053 2.443842 1.082011 0.000000 16 H 4.265627 5.240730 3.189706 1.081260 1.800424 17 C 2.709440 3.341815 3.188690 2.940682 2.702602 18 H 2.785304 3.788621 2.947224 2.707047 2.093220 19 H 3.130502 3.484696 3.943088 4.021005 3.727567 16 17 18 19 16 H 0.000000 17 C 4.021505 0.000000 18 H 3.731528 1.080776 0.000000 19 H 5.101671 1.080415 1.801760 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): 1.5320810 0.7451591 0.6443691 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 334.6609283854 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.111494396746E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.35D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 -0.000346642 0.000239600 0.000221459 2 6 -0.000568695 0.000218295 0.000293566 3 1 0.000019454 0.000009835 -0.000015595 4 6 0.000015657 0.000067368 -0.000063112 5 6 -0.000609736 0.000061082 0.000313872 6 6 -0.000226175 -0.000089940 0.000020300 7 6 0.000098678 -0.000110575 -0.000226149 8 1 -0.000075615 -0.000000402 0.000048073 9 1 -0.000015709 -0.000018269 -0.000001873 10 1 0.000040509 -0.000013056 -0.000039715 11 16 0.001280403 -0.000699658 -0.000982820 12 8 0.000235212 -0.000278597 -0.000379750 13 8 0.001689045 -0.000344681 -0.000280194 14 6 -0.000782307 0.000364559 0.000414099 15 1 -0.000059824 0.000037250 0.000022557 16 1 -0.000091058 0.000024659 0.000063211 17 6 -0.000513718 0.000442182 0.000500498 18 1 -0.000051224 0.000046100 0.000038248 19 1 -0.000038256 0.000044250 0.000053324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689045 RMS 0.000405911 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005895416 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 4.25249 # 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 -0.589445 -0.289991 0.961724 2 6 0 -0.901297 1.064459 0.437659 3 1 0 -1.232990 -2.380699 0.933903 4 6 0 -1.478188 -1.389511 0.552164 5 6 0 -2.076131 1.195594 -0.438436 6 6 0 -2.848872 0.141026 -0.763295 7 6 0 -2.541778 -1.187947 -0.250230 8 1 0 -2.287856 2.195753 -0.818100 9 1 0 -3.715564 0.239057 -1.414426 10 1 0 -3.201611 -2.002945 -0.546100 11 16 0 2.131032 -0.314599 -0.391332 12 8 0 1.816467 -1.439706 -1.181537 13 8 0 2.024907 1.089442 -0.519705 14 6 0 -0.140766 2.140589 0.707888 15 1 0 0.747403 2.115305 1.325314 16 1 0 -0.339496 3.123504 0.303688 17 6 0 0.468417 -0.537154 1.759894 18 1 0 1.111414 0.232638 2.162292 19 1 0 0.703757 -1.522200 2.135980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485406 0.000000 3 H 2.187689 3.496483 0.000000 4 C 1.471920 2.523466 1.090092 0.000000 5 C 2.525400 1.471385 3.922254 2.832241 0.000000 6 C 2.875149 2.467402 3.442478 2.439621 1.347137 7 C 2.467136 2.870140 2.130200 1.347474 2.435881 8 H 3.497327 2.186162 5.012601 3.922665 1.090546 9 H 3.962146 3.468661 4.305920 3.394932 2.134306 10 H 3.468595 3.958307 2.491701 2.133699 3.392484 11 S 3.038480 3.432790 4.164332 3.882279 4.470248 12 O 3.421086 4.034710 3.828805 3.723304 4.759131 13 O 3.306403 3.078935 4.976821 4.423323 4.103216 14 C 2.484646 1.345172 4.656832 3.778168 2.439818 15 H 2.775753 2.147189 4.928408 4.223121 3.453842 16 H 3.485317 2.138513 5.611752 4.661080 2.698793 17 C 1.348049 2.487887 2.641155 2.444257 3.782829 18 H 2.146491 2.778000 3.719503 3.453971 4.225105 19 H 2.137660 3.485871 2.435775 2.699438 4.662811 6 7 8 9 10 6 C 0.000000 7 C 1.457296 0.000000 8 H 2.130645 3.440404 0.000000 9 H 1.088456 2.183911 2.494517 0.000000 10 H 2.183623 1.089560 4.305578 2.458600 0.000000 11 S 5.014518 4.755817 5.100056 5.961203 5.595671 12 O 4.943585 4.463744 5.494918 5.785832 5.089413 13 O 4.971172 5.110159 4.462385 5.871685 6.072894 14 C 3.673755 4.214499 2.634706 4.571567 5.301899 15 H 4.603614 4.920622 3.716650 5.562783 6.004738 16 H 4.041114 4.872934 2.432125 4.761280 5.932480 17 C 4.222655 3.677689 4.659600 5.308908 4.575505 18 H 4.924563 4.602622 4.928650 6.007717 5.561960 19 H 4.877837 4.042180 5.612443 5.936145 4.761992 11 12 13 14 15 11 S 0.000000 12 O 1.410404 0.000000 13 O 1.413886 2.622606 0.000000 14 C 3.520980 4.496577 2.702227 0.000000 15 H 3.281119 4.479432 2.467490 1.081988 0.000000 16 H 4.290352 5.260890 3.225800 1.081200 1.800427 17 C 2.727928 3.359145 3.203911 2.940770 2.702264 18 H 2.803584 3.804606 2.960015 2.706200 2.092240 19 H 3.143680 3.500122 3.952060 4.021031 3.727000 16 17 18 19 16 H 0.000000 17 C 4.021652 0.000000 18 H 3.730504 1.080717 0.000000 19 H 5.101789 1.080343 1.801759 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): 1.5268691 0.7407772 0.6410147 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 334.2819708369 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.113441850717E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.11D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-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 -0.000310656 0.000222045 0.000184669 2 6 -0.000524977 0.000201182 0.000257492 3 1 0.000020234 0.000010108 -0.000017077 4 6 0.000028166 0.000063928 -0.000073363 5 6 -0.000576911 0.000054770 0.000294946 6 6 -0.000228205 -0.000080467 0.000041848 7 6 0.000086210 -0.000097087 -0.000200669 8 1 -0.000071337 -0.000001962 0.000045715 9 1 -0.000017508 -0.000016661 0.000001992 10 1 0.000037331 -0.000010634 -0.000035045 11 16 0.001172476 -0.000657887 -0.000830738 12 8 0.000213859 -0.000233487 -0.000362364 13 8 0.001547777 -0.000334723 -0.000225598 14 6 -0.000710445 0.000332242 0.000346893 15 1 -0.000055219 0.000035071 0.000019323 16 1 -0.000081961 0.000021930 0.000052899 17 6 -0.000450008 0.000408355 0.000420826 18 1 -0.000047054 0.000042835 0.000034442 19 1 -0.000031774 0.000040442 0.000043808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547777 RMS 0.000367975 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006217363 at pt 95 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 4.51828 # 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 -0.594365 -0.286198 0.964811 2 6 0 -0.909980 1.068111 0.441926 3 1 0 -1.228771 -2.379647 0.930320 4 6 0 -1.477692 -1.388550 0.550730 5 6 0 -2.085858 1.196754 -0.433374 6 6 0 -2.853127 0.139585 -0.762529 7 6 0 -2.540329 -1.189709 -0.253491 8 1 0 -2.302452 2.197264 -0.809323 9 1 0 -3.719845 0.235659 -1.413947 10 1 0 -3.195470 -2.006940 -0.553542 11 16 0 2.138458 -0.318996 -0.396360 12 8 0 1.819165 -1.442571 -1.186204 13 8 0 2.044473 1.085509 -0.522364 14 6 0 -0.152887 2.146055 0.713582 15 1 0 0.737307 2.121532 1.328082 16 1 0 -0.356104 3.129578 0.313256 17 6 0 0.460899 -0.530223 1.766831 18 1 0 1.102656 0.241265 2.167831 19 1 0 0.697945 -1.514298 2.144198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485657 0.000000 3 H 2.187735 3.496740 0.000000 4 C 1.472042 2.523751 1.090102 0.000000 5 C 2.525594 1.471527 3.922359 2.832335 0.000000 6 C 2.875240 2.467528 3.442499 2.439604 1.347089 7 C 2.467260 2.870435 2.130151 1.347407 2.436002 8 H 3.497528 2.186227 5.012709 3.922758 1.090537 9 H 3.962254 3.468801 4.305909 3.394887 2.134277 10 H 3.468731 3.958581 2.491718 2.133679 3.392540 11 S 3.053225 3.452501 4.164684 3.888118 4.488175 12 O 3.433539 4.050008 3.827231 3.726812 4.773049 13 O 3.325167 3.107885 4.983143 4.436005 4.132787 14 C 2.484729 1.344972 4.656874 3.778235 2.439889 15 H 2.775335 2.146747 4.927909 4.222697 3.453723 16 H 3.485516 2.138453 5.611940 4.661312 2.699132 17 C 1.347726 2.487841 2.641043 2.444128 3.782767 18 H 2.146008 2.777251 3.719699 3.453911 4.224435 19 H 2.137579 3.485970 2.436096 2.699694 4.662965 6 7 8 9 10 6 C 0.000000 7 C 1.457390 0.000000 8 H 2.130604 3.440512 0.000000 9 H 1.088473 2.183939 2.494487 0.000000 10 H 2.183677 1.089544 4.305605 2.458560 0.000000 11 S 5.025962 4.761260 5.120916 5.971837 5.596842 12 O 4.951064 4.465320 5.511639 5.792146 5.085798 13 O 4.993890 5.125360 4.496009 5.894448 6.084506 14 C 3.673707 4.214550 2.634860 4.571562 5.301913 15 H 4.603258 4.920223 3.716768 5.562503 6.004292 16 H 4.041348 4.873221 2.432624 4.761591 5.932719 17 C 4.222449 3.677498 4.659599 5.308723 4.575354 18 H 4.923979 4.602372 4.927893 6.007135 5.561850 19 H 4.877961 4.042362 5.612607 5.936296 4.762266 11 12 13 14 15 11 S 0.000000 12 O 1.410043 0.000000 13 O 1.413274 2.623477 0.000000 14 C 3.543827 4.514024 2.735089 0.000000 15 H 3.300470 4.493872 2.491220 1.081969 0.000000 16 H 4.314981 5.280599 3.261786 1.081146 1.800438 17 C 2.745581 3.376045 3.218495 2.940838 2.701982 18 H 2.821675 3.820764 2.972695 2.705449 2.091426 19 H 3.155671 3.514806 3.960137 4.021040 3.726507 16 17 18 19 16 H 0.000000 17 C 4.021756 0.000000 18 H 3.729582 1.080669 0.000000 19 H 5.101858 1.080278 1.801763 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): 1.5220680 0.7364125 0.6376083 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 333.9092282997 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.115210316806E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 -0.000277022 0.000205055 0.000151171 2 6 -0.000483324 0.000185098 0.000224173 3 1 0.000020745 0.000010494 -0.000018426 4 6 0.000038835 0.000060389 -0.000082248 5 6 -0.000544103 0.000048942 0.000276211 6 6 -0.000229098 -0.000072323 0.000060462 7 6 0.000073644 -0.000084474 -0.000176873 8 1 -0.000066996 -0.000003399 0.000043294 9 1 -0.000018961 -0.000015267 0.000005383 10 1 0.000034075 -0.000008448 -0.000030724 11 16 0.001073081 -0.000615759 -0.000700895 12 8 0.000195026 -0.000194805 -0.000342945 13 8 0.001418329 -0.000323967 -0.000176947 14 6 -0.000645536 0.000302948 0.000289075 15 1 -0.000050860 0.000032876 0.000016105 16 1 -0.000073983 0.000019436 0.000044403 17 6 -0.000394301 0.000376575 0.000352234 18 1 -0.000043241 0.000039580 0.000030771 19 1 -0.000026312 0.000037046 0.000035776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418329 RMS 0.000333982 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006631676 at pt 95 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 4.78406 # 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 -0.599184 -0.282334 0.967575 2 6 0 -0.918769 1.071789 0.445999 3 1 0 -1.224022 -2.378577 0.926141 4 6 0 -1.476964 -1.387555 0.548993 5 6 0 -2.095930 1.197912 -0.428157 6 6 0 -2.857808 0.138168 -0.761359 7 6 0 -2.538969 -1.191426 -0.256629 8 1 0 -2.317571 2.198739 -0.800275 9 1 0 -3.724821 0.232288 -1.412696 10 1 0 -3.189402 -2.010893 -0.560745 11 16 0 2.145934 -0.323543 -0.401017 12 8 0 1.821873 -1.445215 -1.191051 13 8 0 2.064192 1.081390 -0.524627 14 6 0 -0.164992 2.151552 0.718790 15 1 0 0.727103 2.127980 1.330537 16 1 0 -0.372633 3.135556 0.322070 17 6 0 0.453673 -0.523199 1.773224 18 1 0 1.093828 0.250049 2.173283 19 1 0 0.692652 -1.506357 2.151587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485875 0.000000 3 H 2.187778 3.496961 0.000000 4 C 1.472149 2.523998 1.090112 0.000000 5 C 2.525756 1.471654 3.922451 2.832416 0.000000 6 C 2.875312 2.467638 3.442516 2.439586 1.347048 7 C 2.467365 2.870693 2.130107 1.347348 2.436112 8 H 3.497695 2.186290 5.012801 3.922837 1.090528 9 H 3.962340 3.468925 4.305899 3.394845 2.134252 10 H 3.468849 3.958818 2.491734 2.133661 3.392594 11 S 3.067640 3.472289 4.164267 3.893589 4.506548 12 O 3.445791 4.065262 3.825068 3.730068 4.787203 13 O 3.343648 3.136919 4.988833 4.448387 4.162872 14 C 2.484797 1.344798 4.656887 3.778277 2.439967 15 H 2.774958 2.146355 4.927421 4.222288 3.453629 16 H 3.485681 2.138401 5.612079 4.661500 2.699455 17 C 1.347440 2.487792 2.640953 2.444016 3.782695 18 H 2.145566 2.776565 3.719874 3.453844 4.223801 19 H 2.137512 3.486050 2.436416 2.699936 4.663083 6 7 8 9 10 6 C 0.000000 7 C 1.457474 0.000000 8 H 2.130569 3.440609 0.000000 9 H 1.088490 2.183964 2.494462 0.000000 10 H 2.183727 1.089530 4.305632 2.458528 0.000000 11 S 5.037903 4.766801 5.142392 5.983161 5.598078 12 O 4.958947 4.467046 5.528662 5.799048 5.082338 13 O 5.017151 5.140682 4.530375 5.917966 6.096210 14 C 3.673665 4.214583 2.635030 4.571563 5.301907 15 H 4.602931 4.919836 3.716908 5.562248 6.003852 16 H 4.041566 4.873467 2.433119 4.761885 5.932916 17 C 4.222253 3.677327 4.659575 5.308546 4.575220 18 H 4.923421 4.602123 4.927178 6.006575 5.561729 19 H 4.878062 4.042532 5.612724 5.936419 4.762525 11 12 13 14 15 11 S 0.000000 12 O 1.409722 0.000000 13 O 1.412728 2.624228 0.000000 14 C 3.566573 4.531209 2.767778 0.000000 15 H 3.319838 4.508286 2.514913 1.081954 0.000000 16 H 4.339517 5.299892 3.297667 1.081095 1.800454 17 C 2.762415 3.392493 3.232430 2.940896 2.701757 18 H 2.839534 3.837018 2.985206 2.704790 2.090774 19 H 3.166522 3.528754 3.967327 4.021039 3.726087 16 17 18 19 16 H 0.000000 17 C 4.021831 0.000000 18 H 3.728760 1.080629 0.000000 19 H 5.101895 1.080217 1.801770 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): 1.5176853 0.7320699 0.6341548 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 333.5431550384 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000524 0.000276 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.116818187029E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 -0.000246212 0.000188812 0.000121334 2 6 -0.000444112 0.000169995 0.000193916 3 1 0.000020939 0.000011003 -0.000019577 4 6 0.000047361 0.000056929 -0.000089438 5 6 -0.000511933 0.000043654 0.000258337 6 6 -0.000228613 -0.000065399 0.000076046 7 6 0.000061558 -0.000072833 -0.000155192 8 1 -0.000062695 -0.000004709 0.000040946 9 1 -0.000020022 -0.000014070 0.000008300 10 1 0.000030875 -0.000006493 -0.000026825 11 16 0.000982037 -0.000573751 -0.000590655 12 8 0.000178492 -0.000161640 -0.000322225 13 8 0.001299340 -0.000312575 -0.000133769 14 6 -0.000586347 0.000276107 0.000238983 15 1 -0.000046708 0.000030668 0.000012917 16 1 -0.000066882 0.000017137 0.000037337 17 6 -0.000345606 0.000346782 0.000293281 18 1 -0.000039753 0.000036373 0.000027279 19 1 -0.000021720 0.000034010 0.000029006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299340 RMS 0.000303488 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007152349 at pt 95 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 5.04985 # 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 -0.603886 -0.278411 0.969998 2 6 0 -0.927638 1.075484 0.449861 3 1 0 -1.218753 -2.377487 0.921359 4 6 0 -1.476011 -1.386529 0.546947 5 6 0 -2.106331 1.199065 -0.422789 6 6 0 -2.862919 0.136775 -0.759775 7 6 0 -2.537717 -1.193094 -0.259633 8 1 0 -2.333182 2.200170 -0.790969 9 1 0 -3.730502 0.228948 -1.410658 10 1 0 -3.183447 -2.014790 -0.567682 11 16 0 2.153455 -0.328221 -0.405319 12 8 0 1.824597 -1.447644 -1.196048 13 8 0 2.084037 1.077099 -0.526468 14 6 0 -0.177058 2.157066 0.723503 15 1 0 0.716862 2.134609 1.332601 16 1 0 -0.389084 3.141445 0.330170 17 6 0 0.446732 -0.516102 1.779079 18 1 0 1.084960 0.258965 2.178609 19 1 0 0.687856 -1.498391 2.158178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486064 0.000000 3 H 2.187819 3.497151 0.000000 4 C 1.472243 2.524212 1.090121 0.000000 5 C 2.525892 1.471770 3.922531 2.832487 0.000000 6 C 2.875365 2.467733 3.442530 2.439568 1.347013 7 C 2.467456 2.870920 2.130069 1.347296 2.436214 8 H 3.497832 2.186351 5.012880 3.922903 1.090518 9 H 3.962406 3.469035 4.305890 3.394807 2.134232 10 H 3.468949 3.959023 2.491750 2.133647 3.392644 11 S 3.081705 3.492113 4.163094 3.898699 4.525338 12 O 3.457802 4.080440 3.822303 3.733067 4.801582 13 O 3.361807 3.165976 4.993875 4.460451 4.193424 14 C 2.484852 1.344646 4.656872 3.778296 2.440051 15 H 2.774621 2.146009 4.926940 4.221890 3.453556 16 H 3.485818 2.138355 5.612171 4.661646 2.699763 17 C 1.347185 2.487741 2.640886 2.443917 3.782611 18 H 2.145161 2.775936 3.720035 3.453773 4.223197 19 H 2.137457 3.486115 2.436737 2.700166 4.663168 6 7 8 9 10 6 C 0.000000 7 C 1.457550 0.000000 8 H 2.130538 3.440697 0.000000 9 H 1.088506 2.183987 2.494441 0.000000 10 H 2.183774 1.089517 4.305658 2.458502 0.000000 11 S 5.050334 4.772454 5.164436 5.995173 5.599411 12 O 4.967246 4.468943 5.545968 5.806561 5.079076 13 O 5.040934 5.156121 4.565421 5.942223 6.108016 14 C 3.673628 4.214599 2.635214 4.571570 5.301879 15 H 4.602630 4.919461 3.717070 5.562019 6.003415 16 H 4.041766 4.873675 2.433611 4.762162 5.933073 17 C 4.222063 3.677172 4.659528 5.308371 4.575101 18 H 4.922884 4.601879 4.926496 6.006032 5.561599 19 H 4.878137 4.042689 5.612797 5.936512 4.762769 11 12 13 14 15 11 S 0.000000 12 O 1.409436 0.000000 13 O 1.412239 2.624876 0.000000 14 C 3.589176 4.548103 2.800234 0.000000 15 H 3.339116 4.522574 2.538431 1.081941 0.000000 16 H 4.363946 5.318784 3.333419 1.081049 1.800473 17 C 2.778452 3.408469 3.245706 2.940950 2.701589 18 H 2.857123 3.853297 2.997490 2.704221 2.090279 19 H 3.176286 3.541975 3.973638 4.021037 3.725736 16 17 18 19 16 H 0.000000 17 C 4.021887 0.000000 18 H 3.728032 1.080597 0.000000 19 H 5.101911 1.080161 1.801780 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): 1.5137261 0.7277534 0.6306593 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 333.1841492728 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.118281637945E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-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 -0.000218401 0.000173410 0.000095227 2 6 -0.000407500 0.000155819 0.000166771 3 1 0.000020806 0.000011624 -0.000020497 4 6 0.000053645 0.000053634 -0.000094853 5 6 -0.000480810 0.000038896 0.000241719 6 6 -0.000226659 -0.000059527 0.000088716 7 6 0.000050324 -0.000062190 -0.000135790 8 1 -0.000058498 -0.000005910 0.000038763 9 1 -0.000020683 -0.000013050 0.000010771 10 1 0.000027819 -0.000004747 -0.000023368 11 16 0.000898969 -0.000532313 -0.000497329 12 8 0.000164028 -0.000133119 -0.000300862 13 8 0.001189526 -0.000300652 -0.000095606 14 6 -0.000531882 0.000251304 0.000195183 15 1 -0.000042738 0.000028451 0.000009763 16 1 -0.000060461 0.000015010 0.000031384 17 6 -0.000303053 0.000318848 0.000242736 18 1 -0.000036563 0.000033233 0.000023979 19 1 -0.000017870 0.000031281 0.000023296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189526 RMS 0.000276063 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007796911 at pt 143 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 5.31564 # 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 -0.608463 -0.274442 0.972073 2 6 0 -0.936566 1.079185 0.453499 3 1 0 -1.212987 -2.376375 0.915974 4 6 0 -1.474846 -1.385471 0.544593 5 6 0 -2.117048 1.200209 -0.417268 6 6 0 -2.868460 0.135410 -0.757774 7 6 0 -2.536588 -1.194707 -0.262497 8 1 0 -2.349263 2.201555 -0.781397 9 1 0 -3.736888 0.225641 -1.407826 10 1 0 -3.177637 -2.018616 -0.574346 11 16 0 2.161016 -0.333009 -0.409283 12 8 0 1.827345 -1.449866 -1.201169 13 8 0 2.103974 1.072646 -0.527864 14 6 0 -0.189053 2.162583 0.727702 15 1 0 0.706660 2.141373 1.334186 16 1 0 -0.405443 3.147240 0.337575 17 6 0 0.440067 -0.508950 1.784405 18 1 0 1.076076 0.267987 2.183775 19 1 0 0.683529 -1.490413 2.164003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486230 0.000000 3 H 2.187857 3.497312 0.000000 4 C 1.472326 2.524396 1.090130 0.000000 5 C 2.526003 1.471876 3.922603 2.832551 0.000000 6 C 2.875402 2.467815 3.442541 2.439549 1.346983 7 C 2.467532 2.871116 2.130035 1.347250 2.436307 8 H 3.497943 2.186411 5.012947 3.922960 1.090508 9 H 3.962455 3.469132 4.305881 3.394770 2.134215 10 H 3.469036 3.959197 2.491765 2.133634 3.392692 11 S 3.095415 3.511938 4.161196 3.903467 4.544519 12 O 3.469548 4.095514 3.818944 3.735813 4.816185 13 O 3.379611 3.194996 4.998264 4.472187 4.224396 14 C 2.484897 1.344512 4.656826 3.778290 2.440140 15 H 2.774317 2.145703 4.926458 4.221499 3.453506 16 H 3.485931 2.138313 5.612219 4.661754 2.700057 17 C 1.346957 2.487691 2.640841 2.443832 3.782516 18 H 2.144790 2.775361 3.720186 3.453700 4.222618 19 H 2.137411 3.486168 2.437064 2.700386 4.663221 6 7 8 9 10 6 C 0.000000 7 C 1.457618 0.000000 8 H 2.130512 3.440777 0.000000 9 H 1.088521 2.184008 2.494425 0.000000 10 H 2.183819 1.089504 4.305685 2.458484 0.000000 11 S 5.063249 4.778238 5.187013 6.007866 5.600869 12 O 4.975971 4.471032 5.563555 5.814699 5.076045 13 O 5.065211 5.171665 4.601090 5.967195 6.119924 14 C 3.673594 4.214595 2.635413 4.571582 5.301829 15 H 4.602354 4.919093 3.717253 5.561814 6.002979 16 H 4.041951 4.873846 2.434102 4.762425 5.933189 17 C 4.221875 3.677030 4.659457 5.308194 4.574996 18 H 4.922363 4.601637 4.925838 6.005500 5.561462 19 H 4.878187 4.042833 5.612828 5.936573 4.762999 11 12 13 14 15 11 S 0.000000 12 O 1.409180 0.000000 13 O 1.411801 2.625439 0.000000 14 C 3.611584 4.564668 2.832380 0.000000 15 H 3.358185 4.536624 2.561619 1.081931 0.000000 16 H 4.388240 5.337272 3.368991 1.081006 1.800493 17 C 2.793724 3.423963 3.258316 2.941003 2.701477 18 H 2.874412 3.869532 3.009491 2.703737 2.089939 19 H 3.185020 3.554483 3.979081 4.021037 3.725452 16 17 18 19 16 H 0.000000 17 C 4.021932 0.000000 18 H 3.727393 1.080572 0.000000 19 H 5.101914 1.080110 1.801792 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): 1.5101941 0.7234656 0.6271268 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 332.8325523885 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.119614784609E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-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 -0.000193560 0.000158859 0.000072695 2 6 -0.000373466 0.000142484 0.000142582 3 1 0.000020363 0.000012338 -0.000021180 4 6 0.000057772 0.000050535 -0.000098596 5 6 -0.000450967 0.000034639 0.000226540 6 6 -0.000223308 -0.000054536 0.000098755 7 6 0.000040119 -0.000052499 -0.000118637 8 1 -0.000054443 -0.000007028 0.000036793 9 1 -0.000020956 -0.000012185 0.000012842 10 1 0.000024963 -0.000003183 -0.000020346 11 16 0.000823387 -0.000491831 -0.000418369 12 8 0.000151405 -0.000108446 -0.000279411 13 8 0.001087759 -0.000288291 -0.000062002 14 6 -0.000481373 0.000228241 0.000156507 15 1 -0.000038933 0.000026241 0.000006633 16 1 -0.000054580 0.000013036 0.000026299 17 6 -0.000265885 0.000292628 0.000199499 18 1 -0.000033640 0.000030185 0.000020901 19 1 -0.000014657 0.000028814 0.000018495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087759 RMS 0.000251313 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008581141 at pt 143 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 5.58143 # 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 -0.612913 -0.270440 0.973799 2 6 0 -0.945535 1.082885 0.456906 3 1 0 -1.206755 -2.375235 0.909997 4 6 0 -1.473484 -1.384383 0.541936 5 6 0 -2.128075 1.201343 -0.411582 6 6 0 -2.874429 0.134072 -0.755354 7 6 0 -2.535594 -1.196264 -0.265222 8 1 0 -2.365802 2.202894 -0.771536 9 1 0 -3.743975 0.222369 -1.404200 10 1 0 -3.171992 -2.022364 -0.580741 11 16 0 2.168620 -0.337890 -0.412928 12 8 0 1.830127 -1.451883 -1.206392 13 8 0 2.123965 1.068046 -0.528791 14 6 0 -0.200939 2.168081 0.731356 15 1 0 0.696585 2.148224 1.335189 16 1 0 -0.421681 3.152936 0.344286 17 6 0 0.433668 -0.501760 1.789216 18 1 0 1.067199 0.277086 2.188752 19 1 0 0.679642 -1.482434 2.169096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486374 0.000000 3 H 2.187894 3.497445 0.000000 4 C 1.472398 2.524554 1.090139 0.000000 5 C 2.526093 1.471973 3.922666 2.832607 0.000000 6 C 2.875423 2.467884 3.442550 2.439531 1.346956 7 C 2.467596 2.871285 2.130006 1.347208 2.436393 8 H 3.498028 2.186470 5.013005 3.923009 1.090498 9 H 3.962486 3.469218 4.305873 3.394735 2.134201 10 H 3.469109 3.959342 2.491782 2.133624 3.392737 11 S 3.108775 3.531738 4.158613 3.907919 4.564080 12 O 3.481017 4.110464 3.815014 3.738322 4.831014 13 O 3.397032 3.223919 5.001999 4.483582 4.255744 14 C 2.484932 1.344394 4.656748 3.778260 2.440234 15 H 2.774045 2.145434 4.925969 4.221109 3.453476 16 H 3.486023 2.138274 5.612223 4.661825 2.700339 17 C 1.346753 2.487640 2.640818 2.443759 3.782407 18 H 2.144451 2.774834 3.720334 3.453629 4.222057 19 H 2.137373 3.486210 2.437400 2.700596 4.663243 6 7 8 9 10 6 C 0.000000 7 C 1.457680 0.000000 8 H 2.130491 3.440852 0.000000 9 H 1.088535 2.184028 2.494415 0.000000 10 H 2.183861 1.089493 4.305711 2.458470 0.000000 11 S 5.076647 4.784167 5.210102 6.021237 5.602477 12 O 4.985132 4.473328 5.581427 5.823476 5.073272 13 O 5.089949 5.187298 4.637329 5.992849 6.131925 14 C 3.673561 4.214570 2.635627 4.571597 5.301753 15 H 4.602100 4.918729 3.717458 5.561631 6.002539 16 H 4.042119 4.873979 2.434594 4.762674 5.933263 17 C 4.221685 3.676897 4.659361 5.308010 4.574901 18 H 4.921854 4.601398 4.925195 6.004973 5.561322 19 H 4.878209 4.042963 5.612816 5.936598 4.763215 11 12 13 14 15 11 S 0.000000 12 O 1.408951 0.000000 13 O 1.411408 2.625933 0.000000 14 C 3.633742 4.580855 2.864128 0.000000 15 H 3.376916 4.550310 2.584303 1.081923 0.000000 16 H 4.412357 5.355334 3.404313 1.080967 1.800514 17 C 2.808265 3.438967 3.270253 2.941062 2.701422 18 H 2.891377 3.885665 3.021161 2.703338 2.089756 19 H 3.192787 3.566296 3.983669 4.021042 3.725234 16 17 18 19 16 H 0.000000 17 C 4.021970 0.000000 18 H 3.726839 1.080552 0.000000 19 H 5.101911 1.080062 1.801804 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): 1.5070929 0.7192079 0.6235623 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 332.4886584657 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000533 0.000284 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.120829928100E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 -0.000171526 0.000145143 0.000053453 2 6 -0.000341904 0.000129937 0.000121062 3 1 0.000019645 0.000013115 -0.000021654 4 6 0.000059951 0.000047607 -0.000100881 5 6 -0.000422496 0.000030836 0.000212837 6 6 -0.000218728 -0.000050265 0.000106526 7 6 0.000030967 -0.000043683 -0.000103571 8 1 -0.000050536 -0.000008099 0.000035056 9 1 -0.000020886 -0.000011452 0.000014578 10 1 0.000022324 -0.000001772 -0.000017718 11 16 0.000754699 -0.000452645 -0.000351512 12 8 0.000140430 -0.000086932 -0.000258280 13 8 0.000993139 -0.000275543 -0.000032494 14 6 -0.000434220 0.000206678 0.000121999 15 1 -0.000035304 0.000024053 0.000003535 16 1 -0.000049142 0.000011206 0.000021903 17 6 -0.000233461 0.000267995 0.000162627 18 1 -0.000030963 0.000027249 0.000018066 19 1 -0.000011990 0.000026571 0.000014467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993139 RMS 0.000228900 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009531599 at pt 143 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 5.84722 # 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 -0.617236 -0.266417 0.975179 2 6 0 -0.954528 1.086573 0.460075 3 1 0 -1.200090 -2.374063 0.903436 4 6 0 -1.471946 -1.383264 0.538979 5 6 0 -2.139409 1.202466 -0.405715 6 6 0 -2.880825 0.132763 -0.752512 7 6 0 -2.534748 -1.197761 -0.267812 8 1 0 -2.382794 2.204189 -0.761354 9 1 0 -3.751760 0.219137 -1.399775 10 1 0 -3.166533 -2.026023 -0.586877 11 16 0 2.176269 -0.342844 -0.416270 12 8 0 1.832955 -1.453696 -1.211696 13 8 0 2.143973 1.063311 -0.529225 14 6 0 -0.212669 2.173538 0.734427 15 1 0 0.686731 2.155112 1.335496 16 1 0 -0.437756 3.158517 0.350288 17 6 0 0.427519 -0.494553 1.793525 18 1 0 1.058344 0.286233 2.193516 19 1 0 0.676162 -1.474471 2.173492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486499 0.000000 3 H 2.187930 3.497552 0.000000 4 C 1.472463 2.524686 1.090146 0.000000 5 C 2.526162 1.472062 3.922723 2.832658 0.000000 6 C 2.875430 2.467943 3.442559 2.439513 1.346934 7 C 2.467648 2.871428 2.129982 1.347172 2.436473 8 H 3.498091 2.186527 5.013054 3.923051 1.090488 9 H 3.962501 3.469293 4.305867 3.394703 2.134190 10 H 3.469171 3.959461 2.491799 2.133616 3.392778 11 S 3.121800 3.551492 4.155391 3.912089 4.584012 12 O 3.492204 4.125269 3.810541 3.740614 4.846078 13 O 3.414042 3.252685 5.005079 4.494625 4.287420 14 C 2.484958 1.344290 4.656634 3.778203 2.440334 15 H 2.773799 2.145197 4.925464 4.220714 3.453465 16 H 3.486097 2.138237 5.612181 4.661859 2.700611 17 C 1.346570 2.487590 2.640820 2.443698 3.782281 18 H 2.144139 2.774349 3.720484 3.453560 4.221505 19 H 2.137341 3.486243 2.437751 2.700800 4.663233 6 7 8 9 10 6 C 0.000000 7 C 1.457738 0.000000 8 H 2.130474 3.440921 0.000000 9 H 1.088548 2.184046 2.494409 0.000000 10 H 2.183901 1.089482 4.305738 2.458463 0.000000 11 S 5.090527 4.790262 5.233690 6.035282 5.604260 12 O 4.994740 4.475852 5.599596 5.832906 5.070783 13 O 5.115112 5.203001 4.674089 6.019149 6.144004 14 C 3.673528 4.214522 2.635857 4.571615 5.301648 15 H 4.601862 4.918363 3.717685 5.561467 6.002088 16 H 4.042270 4.874073 2.435091 4.762909 5.933293 17 C 4.221490 3.676771 4.659236 5.307815 4.574815 18 H 4.921350 4.601162 4.924556 6.004444 5.561178 19 H 4.878202 4.043078 5.612760 5.936585 4.763418 11 12 13 14 15 11 S 0.000000 12 O 1.408744 0.000000 13 O 1.411054 2.626371 0.000000 14 C 3.655586 4.596608 2.895373 0.000000 15 H 3.395171 4.563498 2.606294 1.081917 0.000000 16 H 4.436244 5.372935 3.439295 1.080930 1.800535 17 C 2.822115 3.453485 3.281512 2.941129 2.701427 18 H 2.908002 3.901647 3.032452 2.703024 2.089738 19 H 3.199651 3.577444 3.987416 4.021057 3.725080 16 17 18 19 16 H 0.000000 17 C 4.022009 0.000000 18 H 3.726368 1.080536 0.000000 19 H 5.101908 1.080017 1.801816 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): 1.5044267 0.7149811 0.6199705 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 332.1527341165 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.121937851966E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 -0.000152049 0.000132196 0.000037117 2 6 -0.000312636 0.000118136 0.000101888 3 1 0.000018696 0.000013942 -0.000021952 4 6 0.000060456 0.000044817 -0.000101975 5 6 -0.000395397 0.000027454 0.000200548 6 6 -0.000213172 -0.000046607 0.000112446 7 6 0.000022793 -0.000035637 -0.000090368 8 1 -0.000046778 -0.000009146 0.000033558 9 1 -0.000020516 -0.000010832 0.000016048 10 1 0.000019903 -0.000000490 -0.000015446 11 16 0.000692303 -0.000414989 -0.000294760 12 8 0.000130927 -0.000068033 -0.000237798 13 8 0.000904972 -0.000262461 -0.000006634 14 6 -0.000390014 0.000186436 0.000090918 15 1 -0.000031874 0.000021903 0.000000471 16 1 -0.000044068 0.000009507 0.000018051 17 6 -0.000205240 0.000244849 0.000131304 18 1 -0.000028511 0.000024438 0.000015482 19 1 -0.000009794 0.000024516 0.000011101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904972 RMS 0.000208540 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 47 Maximum DWI gradient std dev = 0.010673280 at pt 143 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 6.11300 # 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 -0.621436 -0.262384 0.976216 2 6 0 -0.963525 1.090238 0.462996 3 1 0 -1.193028 -2.372856 0.896300 4 6 0 -1.470252 -1.382115 0.535726 5 6 0 -2.151048 1.203578 -0.399646 6 6 0 -2.887651 0.131487 -0.749238 7 6 0 -2.534062 -1.199197 -0.270271 8 1 0 -2.400239 2.205442 -0.750808 9 1 0 -3.760244 0.215950 -1.394538 10 1 0 -3.161277 -2.029586 -0.592769 11 16 0 2.183969 -0.347853 -0.419320 12 8 0 1.835843 -1.455300 -1.217068 13 8 0 2.163953 1.058458 -0.529141 14 6 0 -0.224192 2.178930 0.736864 15 1 0 0.677201 2.161985 1.334979 16 1 0 -0.453614 3.163968 0.355547 17 6 0 0.421604 -0.487348 1.797350 18 1 0 1.049521 0.295398 2.198054 19 1 0 0.673051 -1.466538 2.177228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486609 0.000000 3 H 2.187967 3.497634 0.000000 4 C 1.472521 2.524795 1.090153 0.000000 5 C 2.526213 1.472144 3.922775 2.832704 0.000000 6 C 2.875423 2.467990 3.442568 2.439497 1.346914 7 C 2.467689 2.871546 2.129961 1.347139 2.436548 8 H 3.498131 2.186584 5.013097 3.923087 1.090478 9 H 3.962499 3.469359 4.305862 3.394672 2.134182 10 H 3.469223 3.959552 2.491819 2.133609 3.392817 11 S 3.134505 3.571177 4.151579 3.916011 4.604313 12 O 3.503108 4.139909 3.805561 3.742714 4.861390 13 O 3.430614 3.281229 5.007507 4.505306 4.319381 14 C 2.484976 1.344198 4.656482 3.778116 2.440438 15 H 2.773578 2.144989 4.924935 4.220308 3.453471 16 H 3.486156 2.138203 5.612091 4.661854 2.700875 17 C 1.346403 2.487541 2.640847 2.443649 3.782137 18 H 2.143853 2.773905 3.720641 3.453496 4.220956 19 H 2.137314 3.486269 2.438123 2.701000 4.663189 6 7 8 9 10 6 C 0.000000 7 C 1.457791 0.000000 8 H 2.130461 3.440987 0.000000 9 H 1.088561 2.184065 2.494410 0.000000 10 H 2.183939 1.089472 4.305766 2.458460 0.000000 11 S 5.104894 4.796543 5.257772 6.050008 5.606244 12 O 5.004813 4.478625 5.618080 5.843010 5.068606 13 O 5.140663 5.218751 4.711322 6.046060 6.156146 14 C 3.673491 4.214447 2.636105 4.571633 5.301509 15 H 4.601636 4.917986 3.717934 5.561316 6.001616 16 H 4.042403 4.874127 2.435598 4.763130 5.933274 17 C 4.221284 3.676649 4.659080 5.307601 4.574736 18 H 4.920845 4.600925 4.923910 6.003904 5.561031 19 H 4.878164 4.043179 5.612659 5.936530 4.763610 11 12 13 14 15 11 S 0.000000 12 O 1.408557 0.000000 13 O 1.410735 2.626763 0.000000 14 C 3.677041 4.611857 2.925997 0.000000 15 H 3.412800 4.576041 2.627384 1.081914 0.000000 16 H 4.459837 5.390025 3.473830 1.080896 1.800556 17 C 2.835316 3.467524 3.292090 2.941211 2.701496 18 H 2.924276 3.917436 3.043322 2.702797 2.089895 19 H 3.205681 3.587960 3.990341 4.021085 3.724993 16 17 18 19 16 H 0.000000 17 C 4.022053 0.000000 18 H 3.725981 1.080525 0.000000 19 H 5.101909 1.079975 1.801827 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): 1.5022018 0.7107853 0.6163562 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 331.8250458875 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.122948127083E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 -0.000134855 0.000119967 0.000023295 2 6 -0.000285490 0.000107066 0.000084717 3 1 0.000017560 0.000014807 -0.000022124 4 6 0.000059567 0.000042123 -0.000102160 5 6 -0.000369627 0.000024461 0.000189596 6 6 -0.000206919 -0.000043468 0.000116914 7 6 0.000015486 -0.000028268 -0.000078778 8 1 -0.000043150 -0.000010197 0.000032283 9 1 -0.000019888 -0.000010317 0.000017318 10 1 0.000017675 0.000000683 -0.000013477 11 16 0.000635609 -0.000379043 -0.000246418 12 8 0.000122742 -0.000051297 -0.000218186 13 8 0.000822760 -0.000249103 0.000015995 14 6 -0.000348454 0.000167367 0.000062683 15 1 -0.000028676 0.000019798 -0.000002564 16 1 -0.000039311 0.000007939 0.000014643 17 6 -0.000180749 0.000223091 0.000104803 18 1 -0.000026279 0.000021765 0.000013156 19 1 -0.000008004 0.000022624 0.000008303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822760 RMS 0.000190008 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012039153 at pt 191 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 6.37879 # 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 -0.625517 -0.258357 0.976912 2 6 0 -0.972508 1.093867 0.465660 3 1 0 -1.185604 -2.371615 0.888586 4 6 0 -1.468422 -1.380940 0.532179 5 6 0 -2.162992 1.204679 -0.393351 6 6 0 -2.894911 0.130247 -0.745520 7 6 0 -2.533551 -1.200568 -0.272602 8 1 0 -2.418135 2.206657 -0.739851 9 1 0 -3.769436 0.212815 -1.388467 10 1 0 -3.156246 -2.033043 -0.598431 11 16 0 2.191728 -0.352899 -0.422090 12 8 0 1.838808 -1.456689 -1.222495 13 8 0 2.183859 1.053504 -0.528509 14 6 0 -0.235445 2.184227 0.738604 15 1 0 0.668104 2.168785 1.333498 16 1 0 -0.469192 3.169265 0.360013 17 6 0 0.415902 -0.480167 1.800709 18 1 0 1.040734 0.304551 2.202355 19 1 0 0.670269 -1.458654 2.180340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486704 0.000000 3 H 2.188003 3.497690 0.000000 4 C 1.472572 2.524881 1.090160 0.000000 5 C 2.526247 1.472220 3.922821 2.832748 0.000000 6 C 2.875401 2.468027 3.442578 2.439482 1.346898 7 C 2.467719 2.871640 2.129946 1.347110 2.436618 8 H 3.498149 2.186640 5.013133 3.923119 1.090467 9 H 3.962479 3.469415 4.305860 3.394643 2.134176 10 H 3.469265 3.959617 2.491843 2.133604 3.392853 11 S 3.146906 3.590769 4.147222 3.919719 4.624983 12 O 3.513729 4.154360 3.800108 3.744648 4.876963 13 O 3.446718 3.309479 5.009279 4.515610 4.351578 14 C 2.484988 1.344115 4.656285 3.777997 2.440548 15 H 2.773378 2.144807 4.924369 4.219882 3.453493 16 H 3.486200 2.138169 5.611950 4.661810 2.701132 17 C 1.346252 2.487493 2.640902 2.443612 3.781970 18 H 2.143588 2.773495 3.720811 3.453438 4.220401 19 H 2.137291 3.486288 2.438522 2.701199 4.663110 6 7 8 9 10 6 C 0.000000 7 C 1.457841 0.000000 8 H 2.130452 3.441049 0.000000 9 H 1.088573 2.184082 2.494418 0.000000 10 H 2.183976 1.089463 4.305794 2.458462 0.000000 11 S 5.119759 4.803035 5.282342 6.065426 5.608458 12 O 5.015373 4.481675 5.636898 5.853818 5.066774 13 O 5.166566 5.234528 4.748976 6.073549 6.168337 14 C 3.673448 4.214340 2.636373 4.571650 5.301330 15 H 4.601416 4.917589 3.718209 5.561175 6.001113 16 H 4.042518 4.874137 2.436123 4.763338 5.933201 17 C 4.221063 3.676529 4.658887 5.307364 4.574662 18 H 4.920331 4.600685 4.923247 6.003345 5.560880 19 H 4.878091 4.043265 5.612509 5.936427 4.763791 11 12 13 14 15 11 S 0.000000 12 O 1.408386 0.000000 13 O 1.410446 2.627118 0.000000 14 C 3.698025 4.626522 2.955865 0.000000 15 H 3.429637 4.587778 2.647345 1.081914 0.000000 16 H 4.483059 5.406537 3.507790 1.080864 1.800576 17 C 2.847910 3.481095 3.301981 2.941312 2.701636 18 H 2.940194 3.933000 3.053733 2.702662 2.090248 19 H 3.210946 3.597884 3.992462 4.021132 3.724978 16 17 18 19 16 H 0.000000 17 C 4.022107 0.000000 18 H 3.725679 1.080517 0.000000 19 H 5.101920 1.079935 1.801838 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): 1.5004274 0.7066203 0.6127242 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 331.5058932585 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.123869396508E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-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 -0.000119678 0.000108404 0.000011627 2 6 -0.000260282 0.000096749 0.000069239 3 1 0.000016277 0.000015705 -0.000022212 4 6 0.000057547 0.000039486 -0.000101708 5 6 -0.000345118 0.000021845 0.000179885 6 6 -0.000200244 -0.000040802 0.000120293 7 6 0.000008911 -0.000021481 -0.000068550 8 1 -0.000039642 -0.000011265 0.000031226 9 1 -0.000019042 -0.000009897 0.000018458 10 1 0.000015626 0.000001756 -0.000011775 11 16 0.000584068 -0.000344966 -0.000205084 12 8 0.000115752 -0.000036353 -0.000199581 13 8 0.000746156 -0.000235515 0.000035780 14 6 -0.000309344 0.000149328 0.000036830 15 1 -0.000025764 0.000017748 -0.000005568 16 1 -0.000034839 0.000006495 0.000011599 17 6 -0.000159569 0.000202660 0.000082471 18 1 -0.000024250 0.000019234 0.000011075 19 1 -0.000006568 0.000020870 0.000005997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746156 RMS 0.000173131 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013662842 at pt 191 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 6.64457 # 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 -0.629484 -0.254351 0.977265 2 6 0 -0.981453 1.097446 0.468049 3 1 0 -1.177851 -2.370340 0.880286 4 6 0 -1.466479 -1.379743 0.528334 5 6 0 -2.175242 1.205769 -0.386804 6 6 0 -2.902616 0.129048 -0.741339 7 6 0 -2.533232 -1.201870 -0.274807 8 1 0 -2.436482 2.207837 -0.728430 9 1 0 -3.779351 0.209746 -1.381525 10 1 0 -3.151466 -2.036382 -0.603874 11 16 0 2.199552 -0.357964 -0.424586 12 8 0 1.841868 -1.457851 -1.227967 13 8 0 2.203640 1.048469 -0.527298 14 6 0 -0.246360 2.189398 0.739572 15 1 0 0.659557 2.175453 1.330897 16 1 0 -0.484410 3.174383 0.363622 17 6 0 0.410391 -0.473034 1.803620 18 1 0 1.031985 0.313655 2.206416 19 1 0 0.667770 -1.450841 2.182867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486788 0.000000 3 H 2.188040 3.497721 0.000000 4 C 1.472619 2.524945 1.090165 0.000000 5 C 2.526263 1.472291 3.922864 2.832789 0.000000 6 C 2.875365 2.468052 3.442589 2.439469 1.346883 7 C 2.467738 2.871708 2.129934 1.347084 2.436683 8 H 3.498144 2.186696 5.013165 3.923148 1.090457 9 H 3.962441 3.469462 4.305860 3.394615 2.134173 10 H 3.469298 3.959653 2.491870 2.133600 3.392885 11 S 3.159013 3.610236 4.142366 3.923247 4.646020 12 O 3.524066 4.168591 3.794215 3.746445 4.892811 13 O 3.462318 3.337354 5.010392 4.525522 4.383958 14 C 2.484993 1.344040 4.656037 3.777840 2.440663 15 H 2.773198 2.144649 4.923754 4.219426 3.453530 16 H 3.486233 2.138136 5.611751 4.661722 2.701387 17 C 1.346114 2.487446 2.640990 2.443587 3.781777 18 H 2.143344 2.773117 3.720998 3.453387 4.219830 19 H 2.137271 3.486301 2.438957 2.701398 4.662992 6 7 8 9 10 6 C 0.000000 7 C 1.457888 0.000000 8 H 2.130449 3.441110 0.000000 9 H 1.088584 2.184101 2.494434 0.000000 10 H 2.184012 1.089453 4.305823 2.458469 0.000000 11 S 5.135136 4.809766 5.307397 6.081554 5.610937 12 O 5.026448 4.485035 5.656066 5.865369 5.065330 13 O 5.192783 5.250308 4.786995 6.101585 6.180560 14 C 3.673395 4.214195 2.636665 4.571662 5.301103 15 H 4.601196 4.917163 3.718512 5.561037 6.000565 16 H 4.042613 4.874100 2.436672 4.763533 5.933068 17 C 4.220821 3.676408 4.658651 5.307096 4.574594 18 H 4.919799 4.600441 4.922551 6.002755 5.560725 19 H 4.877979 4.043335 5.612303 5.936271 4.763963 11 12 13 14 15 11 S 0.000000 12 O 1.408230 0.000000 13 O 1.410184 2.627443 0.000000 14 C 3.718440 4.640509 2.984824 0.000000 15 H 3.445505 4.598537 2.665928 1.081917 0.000000 16 H 4.505818 5.422390 3.541026 1.080834 1.800595 17 C 2.859936 3.494210 3.311177 2.941439 2.701857 18 H 2.955750 3.948307 3.063645 2.702629 2.090820 19 H 3.215516 3.607262 3.993800 4.021202 3.725040 16 17 18 19 16 H 0.000000 17 C 4.022178 0.000000 18 H 3.725467 1.080511 0.000000 19 H 5.101947 1.079897 1.801847 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): 1.4991163 0.7024865 0.6090796 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 331.1956450782 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.124709622821E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-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 -0.000106270 0.000097464 0.000001763 2 6 -0.000236867 0.000087247 0.000055196 3 1 0.000014876 0.000016641 -0.000022256 4 6 0.000054615 0.000036874 -0.000100863 5 6 -0.000321808 0.000019607 0.000171354 6 6 -0.000193377 -0.000038580 0.000122876 7 6 0.000002951 -0.000015203 -0.000059459 8 1 -0.000036233 -0.000012361 0.000030374 9 1 -0.000018004 -0.000009569 0.000019531 10 1 0.000013723 0.000002739 -0.000010296 11 16 0.000537199 -0.000312867 -0.000169574 12 8 0.000109846 -0.000022925 -0.000182087 13 8 0.000674927 -0.000221748 0.000053070 14 6 -0.000272579 0.000132177 0.000013003 15 1 -0.000023196 0.000015751 -0.000008562 16 1 -0.000030625 0.000005173 0.000008856 17 6 -0.000141328 0.000183496 0.000063733 18 1 -0.000022421 0.000016852 0.000009230 19 1 -0.000005431 0.000019233 0.000004111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674927 RMS 0.000157778 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 10 Maximum DWI gradient std dev = 0.015594870 at pt 191 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 6.91035 # 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 -0.633338 -0.250386 0.977274 2 6 0 -0.990330 1.100957 0.470143 3 1 0 -1.169803 -2.369037 0.871387 4 6 0 -1.464444 -1.378529 0.524186 5 6 0 -2.187793 1.206847 -0.379978 6 6 0 -2.910777 0.127898 -0.736666 7 6 0 -2.533128 -1.203099 -0.276883 8 1 0 -2.455274 2.208986 -0.716491 9 1 0 -3.790010 0.206757 -1.373664 10 1 0 -3.146970 -2.039589 -0.609104 11 16 0 2.207445 -0.363024 -0.426809 12 8 0 1.845044 -1.458771 -1.233473 13 8 0 2.223239 1.043377 -0.525473 14 6 0 -0.256856 2.194404 0.739683 15 1 0 0.651687 2.181923 1.327011 16 1 0 -0.499177 3.179290 0.366290 17 6 0 0.405050 -0.465979 1.806100 18 1 0 1.023271 0.322673 2.210237 19 1 0 0.665506 -1.443124 2.184846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486861 0.000000 3 H 2.188079 3.497723 0.000000 4 C 1.472662 2.524986 1.090169 0.000000 5 C 2.526261 1.472357 3.922903 2.832828 0.000000 6 C 2.875313 2.468066 3.442603 2.439458 1.346871 7 C 2.467747 2.871749 2.129928 1.347061 2.436744 8 H 3.498114 2.186753 5.013192 3.923174 1.090445 9 H 3.962382 3.469499 4.305864 3.394588 2.134172 10 H 3.469321 3.959659 2.491903 2.133598 3.392914 11 S 3.170833 3.629536 4.137052 3.926628 4.667420 12 O 3.534116 4.182566 3.787918 3.748135 4.908946 13 O 3.477370 3.364758 5.010841 4.535022 4.416457 14 C 2.484993 1.343973 4.655729 3.777639 2.440784 15 H 2.773037 2.144511 4.923074 4.218928 3.453582 16 H 3.486256 2.138103 5.611488 4.661586 2.701642 17 C 1.345987 2.487400 2.641113 2.443575 3.781550 18 H 2.143116 2.772768 3.721209 3.453344 4.219231 19 H 2.137253 3.486309 2.439436 2.701602 4.662831 6 7 8 9 10 6 C 0.000000 7 C 1.457934 0.000000 8 H 2.130450 3.441169 0.000000 9 H 1.088594 2.184119 2.494458 0.000000 10 H 2.184047 1.089444 4.305853 2.458481 0.000000 11 S 5.151040 4.816766 5.332926 6.098414 5.613720 12 O 5.038072 4.488744 5.675601 5.877710 5.064325 13 O 5.219274 5.266068 4.825309 6.130133 6.192804 14 C 3.673329 4.214006 2.636986 4.571669 5.300819 15 H 4.600970 4.916695 3.718848 5.560899 5.999958 16 H 4.042687 4.874008 2.437256 4.763714 5.932866 17 C 4.220552 3.676282 4.658364 5.306789 4.574528 18 H 4.919239 4.600187 4.921807 6.002122 5.560564 19 H 4.877823 4.043388 5.612035 5.936054 4.764127 11 12 13 14 15 11 S 0.000000 12 O 1.408085 0.000000 13 O 1.409947 2.627745 0.000000 14 C 3.738171 4.653710 3.012699 0.000000 15 H 3.460206 4.608127 2.682864 1.081924 0.000000 16 H 4.528002 5.437483 3.573362 1.080806 1.800614 17 C 2.871429 3.506882 3.319668 2.941599 2.702174 18 H 2.970935 3.963331 3.073019 2.702708 2.091644 19 H 3.219461 3.616139 3.994378 4.021301 3.725190 16 17 18 19 16 H 0.000000 17 C 4.022271 0.000000 18 H 3.725352 1.080507 0.000000 19 H 5.101995 1.079861 1.801855 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): 1.4982856 0.6983851 0.6054288 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 330.8947763105 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.125476290787E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-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 -0.000094414 0.000087127 -0.000006582 2 6 -0.000215115 0.000078659 0.000042359 3 1 0.000013383 0.000017615 -0.000022293 4 6 0.000050929 0.000034272 -0.000099826 5 6 -0.000299606 0.000017756 0.000163939 6 6 -0.000186560 -0.000036792 0.000124948 7 6 -0.000002475 -0.000009367 -0.000051313 8 1 -0.000032908 -0.000013492 0.000029717 9 1 -0.000016782 -0.000009332 0.000020593 10 1 0.000011947 0.000003627 -0.000009012 11 16 0.000494597 -0.000282823 -0.000138954 12 8 0.000104928 -0.000010757 -0.000165735 13 8 0.000608899 -0.000207903 0.000068185 14 6 -0.000238099 0.000115765 -0.000009084 15 1 -0.000021042 0.000013800 -0.000011567 16 1 -0.000026662 0.000003971 0.000006365 17 6 -0.000125699 0.000165560 0.000048074 18 1 -0.000020774 0.000014618 0.000007601 19 1 -0.000004548 0.000017694 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608899 RMS 0.000143855 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017899061 at pt 287 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.17612 # 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 -0.637080 -0.246486 0.976932 2 6 0 -0.999106 1.104379 0.471915 3 1 0 -1.161496 -2.367716 0.861869 4 6 0 -1.462341 -1.377308 0.519728 5 6 0 -2.200639 1.207912 -0.372846 6 6 0 -2.919409 0.126807 -0.731472 7 6 0 -2.533266 -1.204249 -0.278825 8 1 0 -2.474495 2.210108 -0.703982 9 1 0 -3.801441 0.203869 -1.364826 10 1 0 -3.142800 -2.042649 -0.614120 11 16 0 2.215410 -0.368057 -0.428755 12 8 0 1.848357 -1.459429 -1.239006 13 8 0 2.242589 1.038258 -0.522996 14 6 0 -0.266845 2.199204 0.738837 15 1 0 0.644626 2.188123 1.321660 16 1 0 -0.513386 3.183948 0.367920 17 6 0 0.399857 -0.459037 1.808165 18 1 0 1.014589 0.331558 2.213819 19 1 0 0.663428 -1.435539 2.186316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486924 0.000000 3 H 2.188120 3.497696 0.000000 4 C 1.472701 2.525004 1.090172 0.000000 5 C 2.526240 1.472420 3.922940 2.832868 0.000000 6 C 2.875242 2.468067 3.442621 2.439449 1.346861 7 C 2.467743 2.871763 2.129927 1.347040 2.436802 8 H 3.498059 2.186811 5.013215 3.923197 1.090433 9 H 3.962301 3.469527 4.305871 3.394563 2.134173 10 H 3.469334 3.959632 2.491943 2.133597 3.392938 11 S 3.182363 3.648614 4.131324 3.929893 4.689167 12 O 3.543869 4.196237 3.781253 3.749748 4.925374 13 O 3.491825 3.391578 5.010619 4.544088 4.448999 14 C 2.484988 1.343911 4.655351 3.777388 2.440914 15 H 2.772892 2.144394 4.922312 4.218377 3.453650 16 H 3.486269 2.138070 5.611150 4.661397 2.701902 17 C 1.345870 2.487354 2.641279 2.443578 3.781284 18 H 2.142904 2.772445 3.721451 3.453310 4.218593 19 H 2.137236 3.486312 2.439972 2.701814 4.662620 6 7 8 9 10 6 C 0.000000 7 C 1.457980 0.000000 8 H 2.130457 3.441227 0.000000 9 H 1.088603 2.184139 2.494493 0.000000 10 H 2.184082 1.089435 4.305885 2.458498 0.000000 11 S 5.167484 4.824066 5.358907 6.116029 5.616852 12 O 5.050280 4.492848 5.695507 5.890891 5.063820 13 O 5.245992 5.281784 4.863833 6.159154 6.205055 14 C 3.673247 4.213763 2.637341 4.571666 5.300465 15 H 4.600731 4.916171 3.719224 5.560754 5.999273 16 H 4.042737 4.873855 2.437886 4.763883 5.932583 17 C 4.220248 3.676150 4.658016 5.306432 4.574463 18 H 4.918639 4.599919 4.920998 6.001429 5.560394 19 H 4.877616 4.043423 5.611695 5.935766 4.764284 11 12 13 14 15 11 S 0.000000 12 O 1.407951 0.000000 13 O 1.409731 2.628027 0.000000 14 C 3.757085 4.665998 3.039289 0.000000 15 H 3.473525 4.616342 2.697857 1.081936 0.000000 16 H 4.549479 5.451696 3.604597 1.080779 1.800634 17 C 2.882416 3.519117 3.327441 2.941802 2.702601 18 H 2.985738 3.978040 3.081812 2.702914 2.092762 19 H 3.222850 3.624562 3.994219 4.021437 3.725440 16 17 18 19 16 H 0.000000 17 C 4.022394 0.000000 18 H 3.725343 1.080505 0.000000 19 H 5.102070 1.079826 1.801861 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): 1.4979559 0.6943187 0.6017792 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 330.6039068363 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.126176563803E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 -0.000083931 0.000077392 -0.000013653 2 6 -0.000194905 0.000071117 0.000030570 3 1 0.000011812 0.000018632 -0.000022347 4 6 0.000046628 0.000031655 -0.000098790 5 6 -0.000278454 0.000016317 0.000157627 6 6 -0.000179949 -0.000035426 0.000126688 7 6 -0.000007449 -0.000003922 -0.000043925 8 1 -0.000029649 -0.000014656 0.000029246 9 1 -0.000015379 -0.000009187 0.000021695 10 1 0.000010274 0.000004423 -0.000007892 11 16 0.000455921 -0.000254906 -0.000112425 12 8 0.000100913 0.000000318 -0.000150566 13 8 0.000547939 -0.000194032 0.000081418 14 6 -0.000205905 0.000099917 -0.000029680 15 1 -0.000019379 0.000011881 -0.000014613 16 1 -0.000022940 0.000002886 0.000004085 17 6 -0.000112363 0.000148818 0.000035024 18 1 -0.000019304 0.000012539 0.000006170 19 1 -0.000003879 0.000016234 0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547939 RMS 0.000131297 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020652097 at pt 287 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.44188 # 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 -0.640709 -0.242678 0.976229 2 6 0 -1.007737 1.107689 0.473333 3 1 0 -1.152972 -2.366386 0.851710 4 6 0 -1.460195 -1.376090 0.514953 5 6 0 -2.213761 1.208965 -0.365384 6 6 0 -2.928524 0.125784 -0.725720 7 6 0 -2.533676 -1.205314 -0.280624 8 1 0 -2.494117 2.211205 -0.690852 9 1 0 -3.813667 0.201105 -1.354944 10 1 0 -3.139007 -2.045541 -0.618918 11 16 0 2.223443 -0.373035 -0.430420 12 8 0 1.851829 -1.459803 -1.244552 13 8 0 2.261612 1.033145 -0.519830 14 6 0 -0.276225 2.203749 0.736929 15 1 0 0.638516 2.193972 1.314662 16 1 0 -0.526914 3.188315 0.368402 17 6 0 0.394790 -0.452247 1.809831 18 1 0 1.005938 0.340259 2.217165 19 1 0 0.661483 -1.428123 2.187311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486978 0.000000 3 H 2.188163 3.497637 0.000000 4 C 1.472738 2.524997 1.090174 0.000000 5 C 2.526199 1.472479 3.922974 2.832907 0.000000 6 C 2.875151 2.468054 3.442642 2.439444 1.346852 7 C 2.467726 2.871746 2.129933 1.347022 2.436857 8 H 3.497974 2.186870 5.013234 3.923219 1.090420 9 H 3.962193 3.469543 4.305884 3.394538 2.134176 10 H 3.469337 3.959568 2.491992 2.133597 3.392958 11 S 3.193591 3.667402 4.125226 3.933070 4.711234 12 O 3.553310 4.209544 3.774260 3.751316 4.942092 13 O 3.505622 3.417685 5.009722 4.552696 4.481487 14 C 2.484979 1.343853 4.654890 3.777077 2.441052 15 H 2.772763 2.144293 4.921445 4.217756 3.453734 16 H 3.486275 2.138038 5.610726 4.661146 2.702170 17 C 1.345760 2.487310 2.641494 2.443597 3.780968 18 H 2.142705 2.772145 3.721732 3.453287 4.217898 19 H 2.137219 3.486311 2.440577 2.702038 4.662351 6 7 8 9 10 6 C 0.000000 7 C 1.458025 0.000000 8 H 2.130471 3.441286 0.000000 9 H 1.088611 2.184160 2.494539 0.000000 10 H 2.184116 1.089426 4.305919 2.458520 0.000000 11 S 5.184476 4.831698 5.385303 6.134417 5.620381 12 O 5.063107 4.497396 5.715779 5.904968 5.063887 13 O 5.272875 5.297424 4.902452 6.188596 6.217299 14 C 3.673142 4.213456 2.637738 4.571653 5.300029 15 H 4.600471 4.915576 3.719647 5.560597 5.998490 16 H 4.042763 4.873633 2.438576 4.764041 5.932207 17 C 4.219900 3.676007 4.657594 5.306013 4.574399 18 H 4.917984 4.599632 4.920101 6.000660 5.560214 19 H 4.877349 4.043438 5.611270 5.935396 4.764436 11 12 13 14 15 11 S 0.000000 12 O 1.407826 0.000000 13 O 1.409536 2.628294 0.000000 14 C 3.775031 4.677232 3.064372 0.000000 15 H 3.485230 4.622962 2.710594 1.081953 0.000000 16 H 4.570097 5.464891 3.634500 1.080753 1.800654 17 C 2.892917 3.530919 3.334476 2.942056 2.703159 18 H 3.000135 3.992397 3.089975 2.703264 2.094221 19 H 3.225747 3.632576 3.993352 4.021617 3.725805 16 17 18 19 16 H 0.000000 17 C 4.022555 0.000000 18 H 3.725451 1.080504 0.000000 19 H 5.102178 1.079792 1.801865 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): 1.4981512 0.6902919 0.5981402 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 330.3238298634 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.126817396474E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 -0.000074645 0.000068270 -0.000019673 2 6 -0.000176129 0.000064790 0.000019682 3 1 0.000010178 0.000019681 -0.000022436 4 6 0.000041769 0.000029029 -0.000097874 5 6 -0.000258277 0.000015301 0.000152403 6 6 -0.000173688 -0.000034451 0.000128264 7 6 -0.000011997 0.000001152 -0.000037154 8 1 -0.000026442 -0.000015842 0.000028952 9 1 -0.000013783 -0.000009130 0.000022878 10 1 0.000008689 0.000005114 -0.000006919 11 16 0.000420908 -0.000229128 -0.000089362 12 8 0.000097719 0.000010451 -0.000136580 13 8 0.000491910 -0.000180258 0.000093052 14 6 -0.000176038 0.000084438 -0.000048982 15 1 -0.000018287 0.000009971 -0.000017735 16 1 -0.000019465 0.000001912 0.000001989 17 6 -0.000101047 0.000133240 0.000024173 18 1 -0.000017993 0.000010620 0.000004913 19 1 -0.000003383 0.000014840 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491910 RMS 0.000120059 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023948663 at pt 287 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.70763 # 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 -0.644222 -0.238994 0.975158 2 6 0 -1.016173 1.110858 0.474363 3 1 0 -1.144281 -2.365064 0.840896 4 6 0 -1.458036 -1.374888 0.509855 5 6 0 -2.227132 1.210002 -0.357571 6 6 0 -2.938129 0.124843 -0.719375 7 6 0 -2.534391 -1.206286 -0.282269 8 1 0 -2.514092 2.212281 -0.677063 9 1 0 -3.826705 0.198494 -1.343952 10 1 0 -3.135649 -2.048242 -0.623483 11 16 0 2.231536 -0.377924 -0.431793 12 8 0 1.855481 -1.459868 -1.250098 13 8 0 2.280218 1.028078 -0.515936 14 6 0 -0.284888 2.207985 0.733848 15 1 0 0.633498 2.199382 1.305830 16 1 0 -0.539624 3.192342 0.367616 17 6 0 0.389832 -0.445658 1.811109 18 1 0 0.997322 0.348714 2.220273 19 1 0 0.659619 -1.420927 2.187868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487025 0.000000 3 H 2.188209 3.497541 0.000000 4 C 1.472772 2.524963 1.090173 0.000000 5 C 2.526135 1.472536 3.923007 2.832948 0.000000 6 C 2.875036 2.468025 3.442670 2.439442 1.346844 7 C 2.467694 2.871695 2.129946 1.347006 2.436909 8 H 3.497856 2.186932 5.013249 3.923240 1.090405 9 H 3.962054 3.469549 4.305902 3.394514 2.134182 10 H 3.469329 3.959465 2.492053 2.133599 3.392974 11 S 3.204496 3.685812 4.118810 3.936189 4.733575 12 O 3.562417 4.222416 3.766989 3.752873 4.959087 13 O 3.518690 3.442926 5.008152 4.560815 4.513798 14 C 2.484966 1.343799 4.654330 3.776695 2.441203 15 H 2.772650 2.144210 4.920450 4.217049 3.453835 16 H 3.486274 2.138005 5.610201 4.660826 2.702452 17 C 1.345657 2.487265 2.641767 2.443634 3.780593 18 H 2.142517 2.771864 3.722060 3.453277 4.217131 19 H 2.137202 3.486304 2.441266 2.702278 4.662014 6 7 8 9 10 6 C 0.000000 7 C 1.458071 0.000000 8 H 2.130491 3.441347 0.000000 9 H 1.088618 2.184183 2.494601 0.000000 10 H 2.184150 1.089417 4.305956 2.458548 0.000000 11 S 5.202011 4.839690 5.412052 6.153583 5.624356 12 O 5.076581 4.502441 5.736394 5.919985 5.064604 13 O 5.299846 5.312950 4.941023 6.218387 6.229521 14 C 3.673012 4.213074 2.638188 4.571627 5.299495 15 H 4.600183 4.914891 3.720128 5.560424 5.997585 16 H 4.042762 4.873332 2.439343 4.764188 5.931723 17 C 4.219496 3.675849 4.657082 5.305519 4.574334 18 H 4.917258 4.599319 4.919092 5.999792 5.560018 19 H 4.877013 4.043432 5.610746 5.934929 4.764586 11 12 13 14 15 11 S 0.000000 12 O 1.407708 0.000000 13 O 1.409358 2.628549 0.000000 14 C 3.791838 4.687256 3.087703 0.000000 15 H 3.495078 4.627756 2.720748 1.081976 0.000000 16 H 4.589682 5.476914 3.662814 1.080728 1.800675 17 C 2.902942 3.542279 3.340748 2.942374 2.703871 18 H 3.014091 4.006356 3.097450 2.703777 2.096079 19 H 3.228220 3.640222 3.991807 4.021849 3.726300 16 17 18 19 16 H 0.000000 17 C 4.022761 0.000000 18 H 3.725689 1.080503 0.000000 19 H 5.102328 1.079760 1.801867 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): 1.4988967 0.6863121 0.5945240 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 330.0555329683 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.127405604730E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 -0.000066457 0.000059767 -0.000024825 2 6 -0.000158640 0.000059858 0.000009612 3 1 0.000008494 0.000020746 -0.000022568 4 6 0.000036450 0.000026411 -0.000097189 5 6 -0.000239003 0.000014716 0.000148250 6 6 -0.000167865 -0.000033824 0.000129772 7 6 -0.000016174 0.000005873 -0.000030849 8 1 -0.000023292 -0.000017022 0.000028825 9 1 -0.000011989 -0.000009153 0.000024170 10 1 0.000007182 0.000005693 -0.000006069 11 16 0.000389358 -0.000205523 -0.000069213 12 8 0.000095266 0.000019727 -0.000123807 13 8 0.000440656 -0.000166630 0.000103353 14 6 -0.000148586 0.000069109 -0.000067160 15 1 -0.000017840 0.000008049 -0.000020965 16 1 -0.000016239 0.000001038 0.000000040 17 6 -0.000091470 0.000118802 0.000015146 18 1 -0.000016819 0.000008866 0.000003806 19 1 -0.000003033 0.000013496 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440656 RMS 0.000110106 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027883319 at pt 287 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.97336 # 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 -0.647610 -0.235470 0.973709 2 6 0 -1.024357 1.113857 0.474968 3 1 0 -1.135484 -2.363764 0.829419 4 6 0 -1.455897 -1.373717 0.504435 5 6 0 -2.240707 1.211024 -0.349395 6 6 0 -2.948220 0.124000 -0.712407 7 6 0 -2.535446 -1.207155 -0.283741 8 1 0 -2.534345 2.213340 -0.662585 9 1 0 -3.840561 0.196067 -1.331790 10 1 0 -3.132792 -2.050727 -0.627796 11 16 0 2.239674 -0.382690 -0.432863 12 8 0 1.859333 -1.459599 -1.255627 13 8 0 2.298300 1.023104 -0.511282 14 6 0 -0.292723 2.211851 0.729485 15 1 0 0.629708 2.204258 1.294994 16 1 0 -0.551372 3.195975 0.365446 17 6 0 0.384970 -0.439325 1.812010 18 1 0 0.988752 0.356856 2.223141 19 1 0 0.657784 -1.414006 2.188020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487066 0.000000 3 H 2.188259 3.497404 0.000000 4 C 1.472804 2.524900 1.090171 0.000000 5 C 2.526045 1.472591 3.923038 2.832991 0.000000 6 C 2.874893 2.467980 3.442703 2.439444 1.346838 7 C 2.467646 2.871607 2.129968 1.346993 2.436960 8 H 3.497699 2.186997 5.013259 3.923259 1.090389 9 H 3.961879 3.469541 4.305926 3.394490 2.134190 10 H 3.469309 3.959315 2.492129 2.133604 3.392984 11 S 3.215047 3.703742 4.112141 3.939278 4.756123 12 O 3.571161 4.234773 3.759503 3.754456 4.976325 13 O 3.530948 3.467128 5.005919 4.568417 4.545779 14 C 2.484949 1.343748 4.653653 3.776231 2.441368 15 H 2.772551 2.144143 4.919298 4.216235 3.453956 16 H 3.486267 2.137972 5.609559 4.660426 2.702755 17 C 1.345559 2.487220 2.642107 2.443693 3.780146 18 H 2.142338 2.771601 3.722447 3.453280 4.216273 19 H 2.137183 3.486293 2.442057 2.702541 4.661599 6 7 8 9 10 6 C 0.000000 7 C 1.458119 0.000000 8 H 2.130520 3.441411 0.000000 9 H 1.088624 2.184208 2.494679 0.000000 10 H 2.184184 1.089408 4.305997 2.458582 0.000000 11 S 5.220069 4.848066 5.439062 6.173514 5.628830 12 O 5.090720 4.508034 5.757307 5.935976 5.066055 13 O 5.326801 5.328314 4.979359 6.248427 6.241696 14 C 3.672851 4.212605 2.638699 4.571585 5.298846 15 H 4.599859 4.914097 3.720677 5.560227 5.996534 16 H 4.042732 4.872940 2.440206 4.764328 5.931116 17 C 4.219025 3.675672 4.656464 5.304933 4.574267 18 H 4.916443 4.598974 4.917944 5.998804 5.559804 19 H 4.876597 4.043402 5.610105 5.934349 4.764734 11 12 13 14 15 11 S 0.000000 12 O 1.407598 0.000000 13 O 1.409199 2.628793 0.000000 14 C 3.807326 4.695908 3.109023 0.000000 15 H 3.502825 4.630496 2.727996 1.082006 0.000000 16 H 4.608044 5.487598 3.689261 1.080705 1.800698 17 C 2.912489 3.553182 3.346225 2.942765 2.704762 18 H 3.027556 4.019856 3.104171 2.704477 2.098396 19 H 3.230328 3.647533 3.989615 4.022142 3.726945 16 17 18 19 16 H 0.000000 17 C 4.023020 0.000000 18 H 3.726072 1.080502 0.000000 19 H 5.102525 1.079728 1.801867 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): 1.5002171 0.6823898 0.5909455 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 329.8001939332 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.127947894281E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 -0.000059229 0.000051924 -0.000029267 2 6 -0.000142317 0.000056501 0.000000296 3 1 0.000006779 0.000021790 -0.000022740 4 6 0.000030692 0.000023806 -0.000096800 5 6 -0.000220575 0.000014558 0.000145131 6 6 -0.000162559 -0.000033469 0.000131314 7 6 -0.000019977 0.000010231 -0.000024908 8 1 -0.000020194 -0.000018159 0.000028837 9 1 -0.000009992 -0.000009237 0.000025591 10 1 0.000005741 0.000006143 -0.000005320 11 16 0.000361102 -0.000184070 -0.000051554 12 8 0.000093487 0.000028240 -0.000112232 13 8 0.000393987 -0.000153265 0.000112577 14 6 -0.000123642 0.000053716 -0.000084363 15 1 -0.000018095 0.000006081 -0.000024322 16 1 -0.000013268 0.000000253 -0.000001782 17 6 -0.000083383 0.000105477 0.000007599 18 1 -0.000015763 0.000007287 0.000002830 19 1 -0.000002793 0.000012193 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393987 RMS 0.000101416 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032548652 at pt 287 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.23908 # 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 -0.650866 -0.232144 0.971877 2 6 0 -1.032225 1.116654 0.475114 3 1 0 -1.126658 -2.362506 0.817293 4 6 0 -1.453816 -1.372592 0.498702 5 6 0 -2.254426 1.212028 -0.340857 6 6 0 -2.958779 0.123269 -0.704793 7 6 0 -2.536874 -1.207913 -0.285022 8 1 0 -2.554777 2.214386 -0.647417 9 1 0 -3.855214 0.193858 -1.318416 10 1 0 -3.130505 -2.052966 -0.631828 11 16 0 2.247832 -0.387292 -0.433620 12 8 0 1.863396 -1.458971 -1.261116 13 8 0 2.315739 1.018273 -0.505846 14 6 0 -0.299620 2.215288 0.723746 15 1 0 0.627265 2.208503 1.282011 16 1 0 -0.562011 3.199161 0.361781 17 6 0 0.380198 -0.433306 1.812542 18 1 0 0.980252 0.364611 2.225757 19 1 0 0.655933 -1.407421 2.187798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487100 0.000000 3 H 2.188313 3.497221 0.000000 4 C 1.472836 2.524806 1.090166 0.000000 5 C 2.525927 1.472644 3.923068 2.833037 0.000000 6 C 2.874718 2.467915 3.442744 2.439449 1.346834 7 C 2.467579 2.871479 2.129999 1.346981 2.437009 8 H 3.497498 2.187065 5.013266 3.923278 1.090371 9 H 3.961662 3.469520 4.305958 3.394466 2.134202 10 H 3.469275 3.959115 2.492222 2.133610 3.392988 11 S 3.225204 3.721078 4.105293 3.942364 4.778782 12 O 3.579508 4.246523 3.751877 3.756104 4.993753 13 O 3.542309 3.490104 5.003045 4.575467 4.577245 14 C 2.484928 1.343698 4.652842 3.775672 2.441551 15 H 2.772465 2.144090 4.917960 4.215295 3.454099 16 H 3.486254 2.137938 5.608783 4.659935 2.703084 17 C 1.345465 2.487173 2.642526 2.443776 3.779615 18 H 2.142167 2.771351 3.722903 3.453300 4.215301 19 H 2.137162 3.486276 2.442969 2.702831 4.661094 6 7 8 9 10 6 C 0.000000 7 C 1.458169 0.000000 8 H 2.130559 3.441479 0.000000 9 H 1.088629 2.184236 2.494776 0.000000 10 H 2.184219 1.089397 4.306042 2.458623 0.000000 11 S 5.238607 4.856842 5.466213 6.194173 5.633850 12 O 5.105521 4.514219 5.778445 5.952952 5.068321 13 O 5.353611 5.343456 5.017236 6.278582 6.253795 14 C 3.672655 4.212033 2.639284 4.571526 5.298064 15 H 4.599489 4.913173 3.721306 5.560003 5.995309 16 H 4.042671 4.872447 2.441184 4.764461 5.930367 17 C 4.218473 3.675472 4.655721 5.304238 4.574196 18 H 4.915520 4.598589 4.916627 5.997671 5.559568 19 H 4.876088 4.043347 5.609330 5.933639 4.764884 11 12 13 14 15 11 S 0.000000 12 O 1.407493 0.000000 13 O 1.409056 2.629028 0.000000 14 C 3.821313 4.703031 3.128074 0.000000 15 H 3.508245 4.630970 2.732037 1.082045 0.000000 16 H 4.624989 5.496780 3.713556 1.080682 1.800723 17 C 2.921544 3.563599 3.350869 2.943243 2.705857 18 H 3.040462 4.032826 3.110057 2.705387 2.101236 19 H 3.232126 3.654536 3.986811 4.022506 3.727758 16 17 18 19 16 H 0.000000 17 C 4.023342 0.000000 18 H 3.726614 1.080502 0.000000 19 H 5.102776 1.079698 1.801866 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): 1.5021328 0.6785385 0.5874223 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 329.5591401984 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.128450844737E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 -0.000052867 0.000044782 -0.000033145 2 6 -0.000127009 0.000054835 -0.000008326 3 1 0.000005051 0.000022754 -0.000022932 4 6 0.000024552 0.000021237 -0.000096746 5 6 -0.000202948 0.000014799 0.000142992 6 6 -0.000157805 -0.000033250 0.000132919 7 6 -0.000023436 0.000014178 -0.000019199 8 1 -0.000017173 -0.000019199 0.000028957 9 1 -0.000007800 -0.000009358 0.000027137 10 1 0.000004368 0.000006452 -0.000004657 11 16 0.000335989 -0.000164711 -0.000036005 12 8 0.000092318 0.000036051 -0.000101852 13 8 0.000351679 -0.000140276 0.000120961 14 6 -0.000101306 0.000038078 -0.000100695 15 1 -0.000019072 0.000004048 -0.000027796 16 1 -0.000010570 -0.000000465 -0.000003498 17 6 -0.000076536 0.000093225 0.000001222 18 1 -0.000014800 0.000005895 0.000001970 19 1 -0.000002635 0.000010926 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351679 RMS 0.000093964 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037989149 at pt 382 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.50479 # 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 -0.653978 -0.229057 0.969660 2 6 0 -1.039710 1.119218 0.474770 3 1 0 -1.117890 -2.361308 0.804553 4 6 0 -1.451832 -1.371531 0.492676 5 6 0 -2.268206 1.213014 -0.331970 6 6 0 -2.969769 0.122666 -0.696528 7 6 0 -2.538705 -1.208549 -0.286090 8 1 0 -2.575254 2.215422 -0.631580 9 1 0 -3.870618 0.191901 -1.303815 10 1 0 -3.128856 -2.054933 -0.635544 11 16 0 2.255981 -0.391691 -0.434054 12 8 0 1.867679 -1.457968 -1.266543 13 8 0 2.332407 1.013636 -0.499616 14 6 0 -0.305484 2.218235 0.716564 15 1 0 0.626257 2.212022 1.266787 16 1 0 -0.571410 3.201847 0.356541 17 6 0 0.375518 -0.427662 1.812707 18 1 0 0.971858 0.371905 2.228102 19 1 0 0.654028 -1.401237 2.187230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487128 0.000000 3 H 2.188372 3.496988 0.000000 4 C 1.472866 2.524677 1.090158 0.000000 5 C 2.525776 1.472695 3.923097 2.833087 0.000000 6 C 2.874506 2.467829 3.442794 2.439460 1.346830 7 C 2.467491 2.871305 2.130040 1.346971 2.437057 8 H 3.497249 2.187137 5.013267 3.923297 1.090351 9 H 3.961398 3.469484 4.305996 3.394440 2.134216 10 H 3.469227 3.958859 2.492335 2.133619 3.392986 11 S 3.234923 3.737698 4.098358 3.945478 4.801434 12 O 3.587420 4.257577 3.744207 3.757856 5.011299 13 O 3.552683 3.511659 4.999566 4.581936 4.607983 14 C 2.484903 1.343648 4.651877 3.775005 2.441756 15 H 2.772390 2.144052 4.916406 4.214208 3.454267 16 H 3.486235 2.137903 5.607856 4.659342 2.703446 17 C 1.345374 2.487123 2.643033 2.443886 3.778986 18 H 2.142002 2.771111 3.723438 3.453339 4.214196 19 H 2.137139 3.486253 2.444018 2.703155 4.660487 6 7 8 9 10 6 C 0.000000 7 C 1.458221 0.000000 8 H 2.130607 3.441552 0.000000 9 H 1.088632 2.184266 2.494896 0.000000 10 H 2.184254 1.089386 4.306092 2.458671 0.000000 11 S 5.257558 4.866022 5.493349 6.215487 5.639455 12 O 5.120960 4.521031 5.799709 5.970888 5.071479 13 O 5.380119 5.358306 5.054388 6.308685 6.265780 14 C 3.672418 4.211347 2.639953 4.571448 5.297131 15 H 4.599067 4.912099 3.722026 5.559745 5.993884 16 H 4.042578 4.871840 2.442296 4.764591 5.929461 17 C 4.217827 3.675245 4.654835 5.303417 4.574121 18 H 4.914469 4.598157 4.915113 5.996366 5.559305 19 H 4.875474 4.043265 5.608402 5.932782 4.765038 11 12 13 14 15 11 S 0.000000 12 O 1.407395 0.000000 13 O 1.408930 2.629254 0.000000 14 C 3.833633 4.708484 3.144618 0.000000 15 H 3.511151 4.629007 2.732628 1.082094 0.000000 16 H 4.640334 5.504311 3.735429 1.080659 1.800752 17 C 2.930081 3.573493 3.354638 2.943819 2.707181 18 H 3.052725 4.045179 3.115022 2.706527 2.104660 19 H 3.233662 3.661245 3.983430 4.022947 3.728756 16 17 18 19 16 H 0.000000 17 C 4.023733 0.000000 18 H 3.727330 1.080501 0.000000 19 H 5.103088 1.079668 1.801865 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): 1.5046569 0.6747744 0.5839744 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 329.3337544074 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.128920845105E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 -0.000047272 0.000038355 -0.000036590 2 6 -0.000112560 0.000054887 -0.000016286 3 1 0.000003348 0.000023566 -0.000023120 4 6 0.000018080 0.000018728 -0.000096992 5 6 -0.000186137 0.000015381 0.000141704 6 6 -0.000153611 -0.000033020 0.000134630 7 6 -0.000026571 0.000017678 -0.000013658 8 1 -0.000014257 -0.000020070 0.000029133 9 1 -0.000005447 -0.000009480 0.000028775 10 1 0.000003057 0.000006611 -0.000004049 11 16 0.000313890 -0.000147341 -0.000022249 12 8 0.000091689 0.000043213 -0.000092655 13 8 0.000313462 -0.000127793 0.000128725 14 6 -0.000081663 0.000022094 -0.000116212 15 1 -0.000020732 0.000001941 -0.000031334 16 1 -0.000008148 -0.000001141 -0.000005131 17 6 -0.000070684 0.000082001 -0.000004277 18 1 -0.000013896 0.000004696 0.000001202 19 1 -0.000002547 0.000009694 -0.000001614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313890 RMS 0.000087721 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044353096 at pt 50 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.77048 # 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 -0.656933 -0.226243 0.967066 2 6 0 -1.046750 1.121520 0.473916 3 1 0 -1.109281 -2.360189 0.791262 4 6 0 -1.449991 -1.370548 0.486393 5 6 0 -2.281953 1.213981 -0.322768 6 6 0 -2.981135 0.122207 -0.687623 7 6 0 -2.540961 -1.209055 -0.286922 8 1 0 -2.595620 2.216454 -0.615131 9 1 0 -3.886691 0.190227 -1.288010 10 1 0 -3.127911 -2.056602 -0.638905 11 16 0 2.264085 -0.395849 -0.434163 12 8 0 1.872183 -1.456575 -1.271880 13 8 0 2.348177 1.009245 -0.492600 14 6 0 -0.310247 2.220641 0.707908 15 1 0 0.626727 2.214731 1.249293 16 1 0 -0.579463 3.203990 0.349682 17 6 0 0.370941 -0.422451 1.812507 18 1 0 0.963621 0.378669 2.230144 19 1 0 0.652045 -1.395513 2.186341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487152 0.000000 3 H 2.188435 3.496701 0.000000 4 C 1.472895 2.524512 1.090146 0.000000 5 C 2.525590 1.472745 3.923125 2.833142 0.000000 6 C 2.874253 2.467720 3.442852 2.439474 1.346828 7 C 2.467381 2.871084 2.130094 1.346964 2.437104 8 H 3.496945 2.187213 5.013263 3.923315 1.090328 9 H 3.961080 3.469432 4.306043 3.394412 2.134233 10 H 3.469162 3.958543 2.492471 2.133631 3.392979 11 S 3.244157 3.753485 4.091442 3.948649 4.823943 12 O 3.594861 4.267851 3.736603 3.759756 5.028869 13 O 3.561986 3.531613 4.995538 4.587802 4.637765 14 C 2.484874 1.343599 4.650743 3.774219 2.441983 15 H 2.772326 2.144026 4.914611 4.212956 3.454460 16 H 3.486211 2.137866 5.606762 4.658638 2.703848 17 C 1.345286 2.487071 2.643639 2.444026 3.778248 18 H 2.141840 2.770877 3.724062 3.453397 4.212939 19 H 2.137112 3.486225 2.445222 2.703517 4.659767 6 7 8 9 10 6 C 0.000000 7 C 1.458278 0.000000 8 H 2.130668 3.441631 0.000000 9 H 1.088634 2.184298 2.495040 0.000000 10 H 2.184291 1.089375 4.306148 2.458725 0.000000 11 S 5.276833 4.875598 5.520291 6.237355 5.645675 12 O 5.136984 4.528493 5.820973 5.989729 5.075591 13 O 5.406148 5.372786 5.090530 6.338537 6.277608 14 C 3.672135 4.210534 2.640716 4.571349 5.296031 15 H 4.598584 4.910857 3.722849 5.559449 5.992235 16 H 4.042452 4.871110 2.443559 4.764721 5.928383 17 C 4.217075 3.674986 4.653787 5.302454 4.574040 18 H 4.913272 4.597672 4.913374 5.994869 5.559012 19 H 4.874745 4.043153 5.607306 5.931763 4.765199 11 12 13 14 15 11 S 0.000000 12 O 1.407302 0.000000 13 O 1.408821 2.629471 0.000000 14 C 3.844155 4.712163 3.158467 0.000000 15 H 3.511423 4.624496 2.729611 1.082152 0.000000 16 H 4.653925 5.510072 3.754653 1.080638 1.800786 17 C 2.938065 3.582818 3.357490 2.944502 2.708756 18 H 3.064248 4.056819 3.118968 2.707915 2.108717 19 H 3.234972 3.667664 3.979504 4.023474 3.729954 16 17 18 19 16 H 0.000000 17 C 4.024202 0.000000 18 H 3.728228 1.080501 0.000000 19 H 5.103465 1.079640 1.801865 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): 1.5077910 0.6711149 0.5806226 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 329.1253323193 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.129363982868E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 -0.000042376 0.000032669 -0.000039724 2 6 -0.000098879 0.000056499 -0.000023613 3 1 0.000001704 0.000024144 -0.000023266 4 6 0.000011357 0.000016312 -0.000097471 5 6 -0.000170174 0.000016203 0.000141081 6 6 -0.000149949 -0.000032578 0.000136423 7 6 -0.000029437 0.000020658 -0.000008192 8 1 -0.000011498 -0.000020700 0.000029305 9 1 -0.000003000 -0.000009560 0.000030453 10 1 0.000001819 0.000006615 -0.000003479 11 16 0.000294637 -0.000131773 -0.000010031 12 8 0.000091548 0.000049784 -0.000084585 13 8 0.000279048 -0.000116012 0.000136034 14 6 -0.000064720 0.000005822 -0.000130916 15 1 -0.000022957 -0.000000227 -0.000034846 16 1 -0.000006016 -0.000001795 -0.000006679 17 6 -0.000065587 0.000071734 -0.000009162 18 1 -0.000013020 0.000003701 0.000000517 19 1 -0.000002499 0.000008502 -0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294637 RMS 0.000082637 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051175912 at pt 101 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.03616 # 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 -0.659722 -0.223733 0.964108 2 6 0 -1.053293 1.123540 0.472544 3 1 0 -1.100938 -2.359163 0.777513 4 6 0 -1.448336 -1.369656 0.479901 5 6 0 -2.295559 1.214929 -0.313298 6 6 0 -2.992804 0.121904 -0.678112 7 6 0 -2.543656 -1.209424 -0.287495 8 1 0 -2.615703 2.217485 -0.598162 9 1 0 -3.903325 0.188861 -1.271063 10 1 0 -3.127720 -2.057953 -0.641866 11 16 0 2.272108 -0.399733 -0.433947 12 8 0 1.876900 -1.454793 -1.277102 13 8 0 2.362935 1.005142 -0.484826 14 6 0 -0.313875 2.222467 0.697797 15 1 0 0.628659 2.216567 1.229584 16 1 0 -0.586108 3.205558 0.341209 17 6 0 0.366490 -0.417718 1.811939 18 1 0 0.955605 0.384843 2.231843 19 1 0 0.649975 -1.390300 2.185145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487172 0.000000 3 H 2.188504 3.496355 0.000000 4 C 1.472925 2.524309 1.090130 0.000000 5 C 2.525367 1.472794 3.923153 2.833201 0.000000 6 C 2.873956 2.467587 3.442920 2.439492 1.346827 7 C 2.467246 2.870812 2.130159 1.346958 2.437152 8 H 3.496584 2.187293 5.013253 3.923333 1.090302 9 H 3.960705 3.469362 4.306097 3.394381 2.134254 10 H 3.469082 3.958163 2.492632 2.133646 3.392964 11 S 3.252870 3.768339 4.084659 3.951907 4.846161 12 O 3.601802 4.277276 3.729189 3.761848 5.046359 13 O 3.570154 3.549816 4.991038 4.593054 4.666369 14 C 2.484840 1.343547 4.649426 3.773305 2.442236 15 H 2.772268 2.144011 4.912553 4.211523 3.454680 16 H 3.486181 2.137828 5.605491 4.657816 2.704294 17 C 1.345199 2.487015 2.644350 2.444198 3.777390 18 H 2.141681 2.770645 3.724783 3.453476 4.211514 19 H 2.137081 3.486190 2.446593 2.703922 4.658928 6 7 8 9 10 6 C 0.000000 7 C 1.458338 0.000000 8 H 2.130741 3.441717 0.000000 9 H 1.088634 2.184333 2.495211 0.000000 10 H 2.184329 1.089362 4.306210 2.458785 0.000000 11 S 5.296321 4.885553 5.546846 6.259647 5.652527 12 O 5.153520 4.536611 5.842094 6.009379 5.080703 13 O 5.431520 5.386825 5.125375 6.367928 6.289237 14 C 3.671805 4.209585 2.641581 4.571227 5.294754 15 H 4.598034 4.909433 3.723781 5.559111 5.990345 16 H 4.042292 4.870250 2.444988 4.764852 5.927122 17 C 4.216207 3.674693 4.652565 5.301336 4.573952 18 H 4.911914 4.597127 4.911389 5.993159 5.558686 19 H 4.873894 4.043011 5.606030 5.930570 4.765368 11 12 13 14 15 11 S 0.000000 12 O 1.407214 0.000000 13 O 1.408727 2.629679 0.000000 14 C 3.852803 4.714017 3.169509 0.000000 15 H 3.509030 4.617409 2.722952 1.082221 0.000000 16 H 4.665661 5.514001 3.771077 1.080617 1.800825 17 C 2.945455 3.591522 3.359382 2.945299 2.710596 18 H 3.074927 4.067645 3.121800 2.709564 2.113440 19 H 3.236076 3.673781 3.975062 4.024090 3.731359 16 17 18 19 16 H 0.000000 17 C 4.024751 0.000000 18 H 3.729317 1.080500 0.000000 19 H 5.103911 1.079612 1.801867 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): 1.5115240 0.6675768 0.5773862 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 328.9349022102 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.129785892084E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 -0.000038117 0.000027705 -0.000042654 2 6 -0.000085925 0.000059341 -0.000030329 3 1 0.000000162 0.000024414 -0.000023329 4 6 0.000004473 0.000014026 -0.000098057 5 6 -0.000155145 0.000017137 0.000140867 6 6 -0.000146761 -0.000031743 0.000138270 7 6 -0.000032093 0.000023068 -0.000002753 8 1 -0.000008953 -0.000021024 0.000029408 9 1 -0.000000548 -0.000009555 0.000032091 10 1 0.000000660 0.000006474 -0.000002921 11 16 0.000278060 -0.000117785 0.000000929 12 8 0.000091821 0.000055759 -0.000077619 13 8 0.000248131 -0.000105062 0.000142981 14 6 -0.000050409 -0.000010509 -0.000144731 15 1 -0.000025560 -0.000002412 -0.000038187 16 1 -0.000004172 -0.000002447 -0.000008144 17 6 -0.000061007 0.000062344 -0.000013673 18 1 -0.000012142 0.000002906 -0.000000102 19 1 -0.000002476 0.000007364 -0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278060 RMS 0.000078636 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058202570 at pt 101 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.30184 # 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 -0.662336 -0.221547 0.960804 2 6 0 -1.059303 1.125265 0.470660 3 1 0 -1.092968 -2.358243 0.763420 4 6 0 -1.446909 -1.368863 0.473257 5 6 0 -2.308918 1.215860 -0.303626 6 6 0 -3.004690 0.121765 -0.668049 7 6 0 -2.546795 -1.209652 -0.287787 8 1 0 -2.635331 2.218521 -0.580790 9 1 0 -3.920389 0.187823 -1.253071 10 1 0 -3.128324 -2.058972 -0.644382 11 16 0 2.280017 -0.403323 -0.433418 12 8 0 1.881817 -1.452628 -1.282189 13 8 0 2.376598 1.001357 -0.476338 14 6 0 -0.316382 2.223693 0.686300 15 1 0 0.631975 2.217496 1.207796 16 1 0 -0.591338 3.206537 0.331188 17 6 0 0.362195 -0.413499 1.810991 18 1 0 0.947884 0.390389 2.233143 19 1 0 0.647825 -1.385634 2.183649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487188 0.000000 3 H 2.188578 3.495950 0.000000 4 C 1.472954 2.524068 1.090111 0.000000 5 C 2.525105 1.472842 3.923179 2.833267 0.000000 6 C 2.873613 2.467428 3.442996 2.439515 1.346828 7 C 2.467086 2.870490 2.130237 1.346953 2.437200 8 H 3.496163 2.187377 5.013237 3.923351 1.090273 9 H 3.960270 3.469274 4.306158 3.394345 2.134279 10 H 3.468984 3.957718 2.492818 2.133664 3.392944 11 S 3.261032 3.782194 4.078131 3.955288 4.867949 12 O 3.608226 4.285814 3.722096 3.764177 5.063663 13 O 3.577148 3.566170 4.986160 4.597704 4.693603 14 C 2.484801 1.343494 4.647921 3.772259 2.442515 15 H 2.772215 2.144005 4.910222 4.209902 3.454927 16 H 3.486147 2.137788 5.604037 4.656874 2.704786 17 C 1.345112 2.486954 2.645172 2.444404 3.776409 18 H 2.141522 2.770413 3.725605 3.453578 4.209912 19 H 2.137047 3.486149 2.448137 2.704373 4.657965 6 7 8 9 10 6 C 0.000000 7 C 1.458403 0.000000 8 H 2.130827 3.441810 0.000000 9 H 1.088632 2.184369 2.495410 0.000000 10 H 2.184368 1.089349 4.306278 2.458853 0.000000 11 S 5.315910 4.895864 5.572829 6.282222 5.660020 12 O 5.170478 4.545380 5.862928 6.029721 5.086842 13 O 5.456070 5.400362 5.158666 6.396655 6.300636 14 C 3.671425 4.208496 2.642550 4.571082 5.293293 15 H 4.597414 4.907819 3.724826 5.558728 5.988204 16 H 4.042098 4.869257 2.446587 4.764986 5.925675 17 C 4.215218 3.674364 4.651162 5.300056 4.573856 18 H 4.910388 4.596520 4.909146 5.991227 5.558326 19 H 4.872915 4.042840 5.604567 5.929198 4.765547 11 12 13 14 15 11 S 0.000000 12 O 1.407131 0.000000 13 O 1.408650 2.629876 0.000000 14 C 3.859568 4.714061 3.177731 0.000000 15 H 3.504043 4.607814 2.712750 1.082302 0.000000 16 H 4.675510 5.516095 3.784649 1.080596 1.800872 17 C 2.952205 3.599557 3.360284 2.946214 2.712703 18 H 3.084656 4.077561 3.123426 2.711475 2.118833 19 H 3.236977 3.679573 3.970127 4.024797 3.732973 16 17 18 19 16 H 0.000000 17 C 4.025383 0.000000 18 H 3.730593 1.080499 0.000000 19 H 5.104427 1.079586 1.801872 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): 1.5158311 0.6641733 0.5742808 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 328.7630398648 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.130191581662E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-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 -0.000034455 0.000023419 -0.000045470 2 6 -0.000073729 0.000062915 -0.000036475 3 1 -0.000001244 0.000024328 -0.000023271 4 6 -0.000002470 0.000011901 -0.000098582 5 6 -0.000141153 0.000018043 0.000140764 6 6 -0.000143951 -0.000030377 0.000140095 7 6 -0.000034620 0.000024879 0.000002676 8 1 -0.000006680 -0.000021002 0.000029385 9 1 0.000001803 -0.000009430 0.000033609 10 1 -0.000000415 0.000006210 -0.000002349 11 16 0.000263919 -0.000105122 0.000010785 12 8 0.000092470 0.000061204 -0.000071633 13 8 0.000220422 -0.000095160 0.000149584 14 6 -0.000038584 -0.000026492 -0.000157492 15 1 -0.000028301 -0.000004541 -0.000041187 16 1 -0.000002607 -0.000003107 -0.000009514 17 6 -0.000056718 0.000053737 -0.000018018 18 1 -0.000011232 0.000002307 -0.000000667 19 1 -0.000002455 0.000006288 -0.000002238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263919 RMS 0.000075603 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 31 Maximum DWI gradient std dev = 0.064914711 at pt 101 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.56753 # 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 -0.664772 -0.219692 0.957179 2 6 0 -1.064765 1.126694 0.468284 3 1 0 -1.085471 -2.357434 0.749113 4 6 0 -1.445750 -1.368174 0.466528 5 6 0 -2.321937 1.216776 -0.293822 6 6 0 -3.016709 0.121796 -0.657500 7 6 0 -2.550374 -1.209737 -0.287778 8 1 0 -2.654347 2.219565 -0.563153 9 1 0 -3.937743 0.187119 -1.234162 10 1 0 -3.129745 -2.059658 -0.646408 11 16 0 2.287785 -0.406607 -0.432590 12 8 0 1.886922 -1.450101 -1.287124 13 8 0 2.389122 0.997906 -0.467200 14 6 0 -0.317829 2.224319 0.673534 15 1 0 0.636535 2.217516 1.184141 16 1 0 -0.595206 3.206934 0.319733 17 6 0 0.358090 -0.409808 1.809650 18 1 0 0.940536 0.395288 2.233982 19 1 0 0.645622 -1.381532 2.181844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487201 0.000000 3 H 2.188657 3.495488 0.000000 4 C 1.472983 2.523791 1.090087 0.000000 5 C 2.524805 1.472889 3.923204 2.833337 0.000000 6 C 2.873223 2.467245 3.443082 2.439541 1.346830 7 C 2.466902 2.870117 2.130327 1.346950 2.437249 8 H 3.495683 2.187465 5.013216 3.923369 1.090240 9 H 3.959774 3.469168 4.306225 3.394305 2.134306 10 H 3.468870 3.957210 2.493031 2.133685 3.392917 11 S 3.268637 3.795019 4.071978 3.958827 4.889188 12 O 3.614131 4.293458 3.715459 3.766791 5.080687 13 O 3.582969 3.580649 4.981016 4.601785 4.719326 14 C 2.484756 1.343437 4.646229 3.771083 2.442820 15 H 2.772164 2.144007 4.907618 4.208094 3.455201 16 H 3.486107 2.137745 5.602402 4.655812 2.705324 17 C 1.345027 2.486889 2.646102 2.444644 3.775303 18 H 2.141363 2.770176 3.726529 3.453701 4.208130 19 H 2.137009 3.486102 2.449854 2.704870 4.656880 6 7 8 9 10 6 C 0.000000 7 C 1.458472 0.000000 8 H 2.130926 3.441911 0.000000 9 H 1.088627 2.184408 2.495636 0.000000 10 H 2.184408 1.089335 4.306354 2.458926 0.000000 11 S 5.335490 4.906503 5.598079 6.304936 5.668150 12 O 5.187763 4.554785 5.883342 6.050621 5.094019 13 O 5.479671 5.413363 5.190206 6.424549 6.311791 14 C 3.670996 4.207270 2.643621 4.570915 5.291651 15 H 4.596724 4.906016 3.725982 5.558302 5.985815 16 H 4.041873 4.868134 2.448355 4.765126 5.924044 17 C 4.214107 3.673998 4.649578 5.298612 4.573753 18 H 4.908691 4.595849 4.906642 5.989070 5.557930 19 H 4.871810 4.042640 5.602919 5.927646 4.765737 11 12 13 14 15 11 S 0.000000 12 O 1.407054 0.000000 13 O 1.408589 2.630061 0.000000 14 C 3.864519 4.712375 3.183229 0.000000 15 H 3.496636 4.595872 2.699247 1.082394 0.000000 16 H 4.683514 5.516423 3.795429 1.080576 1.800926 17 C 2.958272 3.606875 3.360178 2.947245 2.715073 18 H 3.093335 4.086477 3.123769 2.713639 2.124876 19 H 3.237660 3.685006 3.964714 4.025593 3.734788 16 17 18 19 16 H 0.000000 17 C 4.026096 0.000000 18 H 3.732051 1.080500 0.000000 19 H 5.105011 1.079561 1.801883 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): 1.5206764 0.6609122 0.5713157 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 328.6097315598 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: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_PM6_IRC.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.130585262853E-01 A.U. after 14 cycles NFock= 13 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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 -0.000031358 0.000019729 -0.000048238 2 6 -0.000062422 0.000066621 -0.000042085 3 1 -0.000002489 0.000023873 -0.000023071 4 6 -0.000009385 0.000009977 -0.000098868 5 6 -0.000128292 0.000018782 0.000140461 6 6 -0.000141421 -0.000028400 0.000141828 7 6 -0.000037090 0.000026102 0.000008113 8 1 -0.000004707 -0.000020627 0.000029175 9 1 0.000003967 -0.000009164 0.000034916 10 1 -0.000001397 0.000005852 -0.000001750 11 16 0.000251965 -0.000093539 0.000019693 12 8 0.000093431 0.000066121 -0.000066519 13 8 0.000195674 -0.000086437 0.000155760 14 6 -0.000029032 -0.000041593 -0.000168963 15 1 -0.000030915 -0.000006531 -0.000043670 16 1 -0.000001312 -0.000003762 -0.000010768 17 6 -0.000052515 0.000045828 -0.000022374 18 1 -0.000010275 0.000001873 -0.000001199 19 1 -0.000002427 0.000005296 -0.000002443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251965 RMS 0.000073384 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070832651 at pt 101 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.83322 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83322 2 -0.00761 -9.56753 3 -0.00757 -9.30184 4 -0.00753 -9.03616 5 -0.00748 -8.77048 6 -0.00744 -8.50479 7 -0.00739 -8.23908 8 -0.00733 -7.97336 9 -0.00727 -7.70763 10 -0.00721 -7.44188 11 -0.00714 -7.17612 12 -0.00706 -6.91035 13 -0.00698 -6.64457 14 -0.00689 -6.37879 15 -0.00679 -6.11300 16 -0.00667 -5.84722 17 -0.00655 -5.58143 18 -0.00642 -5.31564 19 -0.00627 -5.04985 20 -0.00611 -4.78406 21 -0.00594 -4.51828 22 -0.00574 -4.25249 23 -0.00553 -3.98670 24 -0.00529 -3.72091 25 -0.00503 -3.45512 26 -0.00474 -3.18934 27 -0.00442 -2.92355 28 -0.00407 -2.65776 29 -0.00369 -2.39197 30 -0.00327 -2.12618 31 -0.00282 -1.86040 32 -0.00235 -1.59461 33 -0.00185 -1.32882 34 -0.00135 -1.06304 35 -0.00087 -0.79726 36 -0.00044 -0.53150 37 -0.00013 -0.26577 38 0.00000 0.00000 39 -0.00017 0.26575 40 -0.00080 0.53145 41 -0.00206 0.79719 42 -0.00415 1.06295 43 -0.00721 1.32873 44 -0.01126 1.59452 45 -0.01621 1.86032 46 -0.02185 2.12612 47 -0.02792 2.39192 48 -0.03412 2.65771 49 -0.04015 2.92349 50 -0.04572 3.18923 51 -0.05054 3.45483 52 -0.05444 3.72007 53 -0.05741 3.98466 54 -0.05963 4.24905 55 -0.06132 4.51362 56 -0.06263 4.77822 57 -0.06370 5.04321 58 -0.06462 5.30857 59 -0.06543 5.57410 60 -0.06614 5.83970 61 -0.06677 6.10531 62 -0.06733 6.37095 63 -0.06784 6.63660 64 -0.06829 6.90227 65 -0.06870 7.16797 66 -0.06907 7.43369 67 -0.06941 7.69943 68 -0.06972 7.96519 69 -0.06999 8.23097 70 -0.07025 8.49675 71 -0.07047 8.76255 72 -0.07067 9.02835 73 -0.07085 9.29416 74 -0.07101 9.55997 75 -0.07115 9.82579 76 -0.07127 10.09160 77 -0.07138 10.35741 78 -0.07147 10.62322 79 -0.07155 10.88902 80 -0.07161 11.15481 81 -0.07167 11.42060 82 -0.07172 11.68640 83 -0.07176 11.95219 84 -0.07180 12.21799 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 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 -0.664772 -0.219692 0.957179 2 6 0 -1.064765 1.126694 0.468284 3 1 0 -1.085471 -2.357434 0.749113 4 6 0 -1.445750 -1.368174 0.466528 5 6 0 -2.321937 1.216776 -0.293822 6 6 0 -3.016709 0.121796 -0.657500 7 6 0 -2.550374 -1.209737 -0.287778 8 1 0 -2.654347 2.219565 -0.563153 9 1 0 -3.937743 0.187119 -1.234162 10 1 0 -3.129745 -2.059658 -0.646408 11 16 0 2.287785 -0.406607 -0.432590 12 8 0 1.886922 -1.450101 -1.287124 13 8 0 2.389122 0.997906 -0.467200 14 6 0 -0.317829 2.224319 0.673534 15 1 0 0.636535 2.217516 1.184141 16 1 0 -0.595206 3.206934 0.319733 17 6 0 0.358090 -0.409808 1.809650 18 1 0 0.940536 0.395288 2.233982 19 1 0 0.645622 -1.381532 2.181844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487201 0.000000 3 H 2.188657 3.495488 0.000000 4 C 1.472983 2.523791 1.090087 0.000000 5 C 2.524805 1.472889 3.923204 2.833337 0.000000 6 C 2.873223 2.467245 3.443082 2.439541 1.346830 7 C 2.466902 2.870117 2.130327 1.346950 2.437249 8 H 3.495683 2.187465 5.013216 3.923369 1.090240 9 H 3.959774 3.469168 4.306225 3.394305 2.134306 10 H 3.468870 3.957210 2.493031 2.133685 3.392917 11 S 3.268637 3.795019 4.071978 3.958827 4.889188 12 O 3.614131 4.293458 3.715459 3.766791 5.080687 13 O 3.582969 3.580649 4.981016 4.601785 4.719326 14 C 2.484756 1.343437 4.646229 3.771083 2.442820 15 H 2.772164 2.144007 4.907618 4.208094 3.455201 16 H 3.486107 2.137745 5.602402 4.655812 2.705324 17 C 1.345027 2.486889 2.646102 2.444644 3.775303 18 H 2.141363 2.770176 3.726529 3.453701 4.208130 19 H 2.137009 3.486102 2.449854 2.704870 4.656880 6 7 8 9 10 6 C 0.000000 7 C 1.458472 0.000000 8 H 2.130926 3.441911 0.000000 9 H 1.088627 2.184408 2.495636 0.000000 10 H 2.184408 1.089335 4.306354 2.458926 0.000000 11 S 5.335490 4.906503 5.598079 6.304936 5.668150 12 O 5.187763 4.554785 5.883342 6.050621 5.094019 13 O 5.479671 5.413363 5.190206 6.424549 6.311791 14 C 3.670996 4.207270 2.643621 4.570915 5.291651 15 H 4.596724 4.906016 3.725982 5.558302 5.985815 16 H 4.041873 4.868134 2.448355 4.765126 5.924044 17 C 4.214107 3.673998 4.649578 5.298612 4.573753 18 H 4.908691 4.595849 4.906642 5.989070 5.557930 19 H 4.871810 4.042640 5.602919 5.927646 4.765737 11 12 13 14 15 11 S 0.000000 12 O 1.407054 0.000000 13 O 1.408589 2.630061 0.000000 14 C 3.864519 4.712375 3.183229 0.000000 15 H 3.496636 4.595872 2.699247 1.082394 0.000000 16 H 4.683514 5.516423 3.795429 1.080576 1.800926 17 C 2.958272 3.606875 3.360178 2.947245 2.715073 18 H 3.093335 4.086477 3.123769 2.713639 2.124876 19 H 3.237660 3.685006 3.964714 4.025593 3.734788 16 17 18 19 16 H 0.000000 17 C 4.026096 0.000000 18 H 3.732051 1.080500 0.000000 19 H 5.105011 1.079561 1.801883 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): 1.5206764 0.6609122 0.5713157 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11844 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54511 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40057 -0.39696 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19574 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22792 0.23885 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18659 -1.11844 -1.09018 -1.01278 -0.99030 1 1 C 1S 0.01823 0.01251 0.40023 -0.30725 0.29361 2 1PX 0.00881 0.00233 -0.04883 -0.13804 0.05033 3 1PY 0.00034 0.00471 0.01947 -0.08327 -0.18909 4 1PZ -0.00164 0.00091 -0.04007 -0.09098 0.06341 5 2 C 1S 0.01040 0.01493 0.39358 -0.28285 -0.31950 6 1PX 0.00462 0.00379 -0.02572 -0.15568 0.04932 7 1PY -0.00272 0.00008 -0.06309 -0.05135 -0.18740 8 1PZ 0.00082 0.00117 -0.00886 -0.08681 0.06720 9 3 H 1S 0.00315 0.00024 0.10889 0.02854 0.17155 10 4 C 1S 0.00683 0.00339 0.34926 0.13145 0.37514 11 1PX 0.00339 -0.00023 -0.03236 -0.15697 0.02317 12 1PY 0.00278 0.00264 0.11108 -0.02188 0.01762 13 1PZ 0.00056 0.00041 -0.02674 -0.10600 0.02010 14 5 C 1S 0.00278 0.00644 0.34581 0.15448 -0.37248 15 1PX 0.00171 0.00241 0.04197 -0.12157 -0.04049 16 1PY -0.00092 -0.00100 -0.10522 -0.12270 -0.01891 17 1PZ 0.00075 0.00136 0.03141 -0.06579 -0.01727 18 6 C 1S 0.00169 0.00387 0.32765 0.37680 -0.15845 19 1PX 0.00118 0.00171 0.10530 0.04473 -0.02931 20 1PY -0.00002 0.00055 0.00385 -0.03977 -0.14289 21 1PZ 0.00061 0.00102 0.06581 0.03079 -0.00682 22 7 C 1S 0.00234 0.00302 0.32992 0.36984 0.18138 23 1PX 0.00159 0.00075 0.07404 0.00099 0.09881 24 1PY 0.00077 0.00146 0.08851 0.06952 -0.07102 25 1PZ 0.00071 0.00058 0.04565 -0.00207 0.07237 26 8 H 1S 0.00074 0.00222 0.10787 0.03914 -0.17280 27 9 H 1S 0.00027 0.00096 0.09587 0.14473 -0.06312 28 10 H 1S 0.00045 0.00066 0.09680 0.14244 0.07287 29 11 S 1S 0.63527 0.00622 -0.01093 0.00347 0.00213 30 1PX -0.06368 0.09325 -0.01219 0.01765 -0.00939 31 1PY 0.06876 0.46091 -0.01292 0.00936 -0.00098 32 1PZ -0.18307 0.15320 0.00891 -0.01741 0.01424 33 1D 0 -0.03373 -0.03674 0.00193 -0.00192 0.00029 34 1D+1 0.02015 -0.01969 -0.00052 0.00106 -0.00111 35 1D-1 0.05589 -0.05391 -0.00008 0.00005 -0.00134 36 1D+2 -0.09150 -0.03021 0.00392 -0.00404 0.00174 37 1D-2 0.03651 -0.01517 -0.00093 0.00144 -0.00031 38 12 O 1S 0.45507 -0.58057 0.00088 0.00363 -0.01258 39 1PX 0.06764 -0.05459 -0.00328 0.00489 -0.00439 40 1PY 0.21229 -0.11856 -0.00230 0.00255 -0.00285 41 1PZ 0.13715 -0.12052 0.00160 -0.00308 0.00210 42 13 O 1S 0.44302 0.58855 -0.02884 0.02651 -0.00678 43 1PX -0.02905 -0.00700 -0.00367 0.00848 -0.00041 44 1PY -0.25538 -0.18138 0.01142 -0.00969 -0.00067 45 1PZ -0.02100 0.02180 0.00321 -0.00778 0.00237 46 14 C 1S 0.00741 0.01338 0.19022 -0.31912 -0.32479 47 1PX 0.00092 0.00090 -0.05626 0.02953 0.09153 48 1PY -0.00426 -0.00510 -0.09134 0.09948 0.05576 49 1PZ -0.00014 -0.00011 -0.01477 -0.00560 0.04143 50 15 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09754 51 16 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14547 52 17 C 1S 0.01958 0.01210 0.19476 -0.34392 0.29739 53 1PX 0.00284 0.00026 -0.08329 0.07207 -0.08073 54 1PY 0.00180 0.00568 0.02005 -0.04840 -0.03985 55 1PZ -0.01044 -0.00269 -0.07023 0.06828 -0.06102 56 18 H 1S 0.01080 0.00973 0.06963 -0.15132 0.08668 57 19 H 1S 0.00823 0.00230 0.06491 -0.11860 0.13661 6 7 8 9 10 O O O O O Eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 1 1 C 1S -0.13588 -0.17200 0.22648 0.03215 0.19026 2 1PX -0.14332 0.20254 -0.05521 -0.00798 -0.07448 3 1PY 0.01586 0.03615 0.29425 -0.03585 -0.17457 4 1PZ -0.12391 0.15263 -0.07955 0.01452 -0.06115 5 2 C 1S 0.14343 -0.16529 0.21776 -0.04311 -0.20024 6 1PX 0.11815 0.17935 0.11773 0.02276 0.17120 7 1PY 0.14840 0.16476 -0.26692 0.00271 -0.03140 8 1PZ 0.03302 0.07753 0.11864 0.01539 0.08826 9 3 H 1S 0.11832 -0.08482 -0.24915 0.01738 0.07929 10 4 C 1S 0.28772 -0.20907 -0.27790 0.02329 0.14046 11 1PX -0.14710 -0.12055 -0.03252 0.03479 0.22330 12 1PY -0.06341 -0.07817 0.20373 0.00832 0.09455 13 1PZ -0.10127 -0.07499 -0.03696 0.02828 0.14487 14 5 C 1S -0.29033 -0.20605 -0.27724 -0.01326 -0.13667 15 1PX 0.14934 -0.12529 0.08525 -0.04115 -0.21950 16 1PY 0.08916 -0.05107 -0.17657 -0.01366 -0.12613 17 1PZ 0.08130 -0.07794 0.06991 -0.02343 -0.12919 18 6 C 1S -0.29146 0.28324 0.09937 0.03943 0.23893 19 1PX 0.00262 -0.10747 -0.02359 -0.01960 -0.11417 20 1PY -0.20412 -0.18876 -0.22798 0.02078 0.09791 21 1PZ 0.01298 -0.05752 0.00025 -0.01240 -0.07574 22 7 C 1S 0.28852 0.28688 0.08854 -0.03696 -0.23436 23 1PX 0.11678 -0.18454 -0.14943 -0.00006 0.01659 24 1PY -0.14387 0.03400 0.14482 0.02034 0.16159 25 1PZ 0.08448 -0.12341 -0.10797 0.00107 0.00500 26 8 H 1S -0.12005 -0.08428 -0.24979 -0.00240 -0.07271 27 9 H 1S -0.14228 0.19119 0.04953 0.03256 0.19588 28 10 H 1S 0.14134 0.19402 0.04209 -0.02648 -0.19017 29 11 S 1S -0.00913 0.01255 -0.01964 -0.51290 0.07591 30 1PX 0.00893 -0.01321 0.00247 -0.02007 0.00356 31 1PY 0.00285 -0.00516 0.00522 0.02393 -0.00150 32 1PZ -0.01614 0.02118 -0.01463 -0.06132 -0.00714 33 1D 0 -0.00055 0.00142 -0.00029 -0.00471 0.00047 34 1D+1 0.00113 -0.00085 0.00054 0.00415 0.00021 35 1D-1 0.00084 0.00081 0.00041 0.00874 -0.00120 36 1D+2 -0.00161 0.00222 -0.00074 -0.01551 0.00241 37 1D-2 0.00014 -0.00148 -0.00009 0.00582 -0.00153 38 12 O 1S 0.01108 -0.00689 0.01717 0.51328 -0.08375 39 1PX 0.00285 -0.00342 0.00059 -0.08595 0.01532 40 1PY 0.00093 -0.00022 -0.00253 -0.21106 0.04090 41 1PZ -0.00445 0.00701 -0.01067 -0.18952 0.02814 42 13 O 1S 0.01228 -0.01867 0.01398 0.51509 -0.07657 43 1PX -0.00029 -0.01183 0.00179 0.01701 -0.00882 44 1PY 0.00381 0.00267 0.00558 0.29764 -0.04232 45 1PZ -0.00322 0.01375 -0.00684 -0.01903 -0.00158 46 14 C 1S 0.34843 0.29544 -0.16559 0.04507 0.25605 47 1PX -0.02634 0.08366 0.00473 0.02979 0.16049 48 1PY -0.02418 0.05182 -0.18058 0.02922 0.14401 49 1PZ -0.01215 0.04014 0.03789 0.01007 0.05444 50 15 H 1S 0.13792 0.19517 -0.07074 0.04057 0.20809 51 16 H 1S 0.15371 0.14369 -0.18255 0.03127 0.16737 52 17 C 1S -0.34334 0.29928 -0.17335 -0.01079 -0.25053 53 1PX 0.02782 0.08751 -0.09431 -0.04217 -0.16769 54 1PY 0.00631 0.03447 0.14130 -0.00797 -0.03287 55 1PZ 0.01995 0.06321 -0.09255 -0.00513 -0.14779 56 18 H 1S -0.13748 0.20104 -0.07785 -0.02314 -0.21095 57 19 H 1S -0.15337 0.14705 -0.19032 -0.01061 -0.16143 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54511 1 1 C 1S -0.10195 -0.02588 0.20380 0.00423 0.01824 2 1PX -0.13937 0.06290 0.12065 -0.04083 -0.01443 3 1PY 0.01771 0.30126 -0.01065 0.03909 -0.00437 4 1PZ -0.10012 -0.00522 0.12685 0.08652 -0.04515 5 2 C 1S -0.09341 -0.03172 -0.21603 -0.00165 0.00095 6 1PX -0.08103 0.20390 -0.11983 0.00318 -0.01454 7 1PY -0.13096 -0.16872 -0.12413 0.00690 -0.03151 8 1PZ -0.03894 0.15848 -0.01867 0.07273 -0.01181 9 3 H 1S -0.18046 0.08942 -0.24751 -0.00396 -0.00372 10 4 C 1S -0.00349 0.07411 -0.17572 0.01103 -0.00227 11 1PX -0.13082 -0.17891 -0.10350 -0.06350 0.03140 12 1PY 0.23262 -0.20350 0.19308 -0.00706 0.01797 13 1PZ -0.10181 -0.12680 -0.06385 0.01498 0.00560 14 5 C 1S -0.01808 0.07319 0.17264 -0.00960 0.00682 15 1PX 0.03903 -0.26003 -0.05134 -0.04926 0.01406 16 1PY -0.29040 -0.02255 0.19979 -0.01602 0.03589 17 1PZ 0.04539 -0.14779 -0.02870 0.00622 0.00188 18 6 C 1S -0.02277 -0.03006 -0.18596 0.00676 -0.01074 19 1PX 0.31288 -0.00719 0.14802 -0.01238 -0.02517 20 1PY 0.01229 0.32371 -0.01837 0.03807 -0.01532 21 1PZ 0.19849 -0.01965 0.10048 0.01979 -0.02029 22 7 C 1S -0.03789 -0.02978 0.18538 -0.00628 0.00203 23 1PX 0.22646 0.18851 -0.07794 0.02649 -0.02641 24 1PY 0.27752 -0.22850 -0.11883 -0.00368 -0.01907 25 1PZ 0.13679 0.13084 -0.04062 0.05606 -0.02564 26 8 H 1S -0.19547 0.09120 0.23437 -0.00624 0.02418 27 9 H 1S -0.25382 0.00659 -0.21684 0.00468 0.01681 28 10 H 1S -0.27068 0.00627 0.19500 -0.02459 0.02840 29 11 S 1S 0.00451 0.00197 -0.00090 -0.00100 0.12080 30 1PX -0.01112 -0.04274 0.00038 0.55896 0.18897 31 1PY -0.00511 0.00797 0.00484 -0.03574 -0.21408 32 1PZ 0.02633 0.02769 -0.02493 -0.22331 0.47229 33 1D 0 -0.00001 -0.00061 0.00203 0.02416 -0.06065 34 1D+1 0.00023 0.00161 0.00029 -0.03187 -0.01389 35 1D-1 0.00315 0.00390 -0.00059 -0.00424 0.07080 36 1D+2 -0.00017 0.00105 0.00172 -0.00933 -0.05802 37 1D-2 -0.00124 -0.00422 -0.00144 0.01442 0.03548 38 12 O 1S 0.00698 0.01002 -0.01065 -0.00138 0.07179 39 1PX -0.00727 -0.03120 0.00799 0.50322 0.14109 40 1PY -0.00928 -0.00482 0.01999 -0.02986 -0.38932 41 1PZ 0.00948 0.00666 -0.00968 -0.20087 0.38416 42 13 O 1S 0.00168 -0.00953 -0.00483 -0.00844 0.10020 43 1PX -0.01516 -0.04885 -0.00391 0.50203 0.22297 44 1PY 0.00953 0.00344 0.00082 -0.05153 0.06025 45 1PZ 0.02762 0.03702 -0.01658 -0.20251 0.51365 46 14 C 1S 0.09135 -0.03007 0.03826 0.01449 -0.00510 47 1PX 0.18772 0.23051 0.14935 -0.02779 0.02606 48 1PY 0.18097 -0.17718 0.33632 0.00144 0.02148 49 1PZ 0.06145 0.16802 0.02722 0.03405 0.00649 50 15 H 1S 0.17808 0.17826 0.11295 -0.00778 0.02060 51 16 H 1S 0.10452 -0.18913 0.19941 0.00512 0.00576 52 17 C 1S 0.08665 -0.03334 -0.02768 0.03039 -0.02563 53 1PX 0.22054 0.06575 -0.26261 -0.05262 0.03428 54 1PY 0.01480 0.34723 0.11897 0.04114 -0.00081 55 1PZ 0.18500 -0.00157 -0.21802 0.07573 -0.02591 56 18 H 1S 0.18243 0.18277 -0.10546 0.03132 -0.00065 57 19 H 1S 0.11093 -0.20373 -0.18999 -0.00367 -0.00892 16 17 18 19 20 O O O O O Eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 1 1 C 1S -0.00614 0.05471 -0.05181 -0.00091 -0.01798 2 1PX 0.00341 -0.19527 0.27271 0.05581 -0.23584 3 1PY 0.00947 -0.04048 -0.10012 0.08003 0.03521 4 1PZ 0.00329 -0.12375 0.20813 0.13587 0.31523 5 2 C 1S 0.00804 -0.03524 -0.05931 -0.01182 0.02028 6 1PX 0.00439 0.09516 0.21788 -0.18047 -0.19671 7 1PY -0.00857 0.03293 0.34931 0.02310 0.05918 8 1PZ 0.00216 0.07483 0.05197 -0.01171 0.34180 9 3 H 1S 0.00849 -0.28126 -0.11128 0.11396 0.00865 10 4 C 1S -0.00790 0.06623 -0.01424 0.07821 -0.00967 11 1PX -0.00004 -0.14197 -0.20182 -0.05882 -0.20512 12 1PY -0.01851 0.40500 0.03998 -0.13605 -0.00789 13 1PZ -0.00009 -0.09601 -0.13558 0.02879 0.29054 14 5 C 1S 0.00628 -0.05823 -0.03354 -0.06859 0.00872 15 1PX -0.00147 -0.10314 -0.15043 0.09823 -0.17491 16 1PY -0.01989 0.44737 -0.05780 -0.04003 0.00831 17 1PZ -0.00010 -0.07131 -0.10898 0.12346 0.30662 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0.24895 0.27778 -0.06088 -0.19135 -0.04688 2 1PX 0.09941 0.26727 -0.07051 -0.20356 -0.08267 3 1PY -0.09786 0.01959 0.04247 0.03573 -0.05810 4 1PZ 0.11448 0.21805 -0.07913 -0.15868 -0.05906 5 2 C 1S 0.18920 -0.14911 -0.28472 0.13523 -0.09167 6 1PX -0.03125 -0.11230 -0.20463 0.14351 -0.11316 7 1PY 0.11618 -0.08835 -0.24625 0.15640 -0.16099 8 1PZ -0.06378 -0.05313 -0.05547 0.05877 -0.03765 9 3 H 1S -0.08120 -0.02367 0.21438 -0.06563 -0.30211 10 4 C 1S -0.26876 -0.04140 -0.26459 -0.12890 0.06872 11 1PX 0.22912 0.10168 0.10984 0.24271 0.11564 12 1PY -0.19657 -0.01714 0.06649 -0.05609 -0.23066 13 1PZ 0.15255 0.06586 0.07873 0.16962 0.08859 14 5 C 1S -0.24206 0.28025 -0.07134 0.19672 -0.00825 15 1PX -0.00400 -0.14769 0.01499 -0.11727 0.02268 16 1PY 0.29121 -0.17870 -0.12074 -0.08448 0.30749 17 1PZ -0.00774 -0.08187 0.00794 -0.06660 -0.00861 18 6 C 1S 0.14956 -0.24764 -0.24876 -0.27837 0.16571 19 1PX 0.20396 -0.23436 0.14565 0.01682 0.03908 20 1PY 0.22004 -0.13147 0.01407 -0.07842 0.11397 21 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0.00228 0.00070 -0.00123 42 13 O 1S -0.00035 0.00030 0.00026 0.00011 -0.00063 43 1PX -0.00137 -0.00217 -0.00351 -0.00070 0.00186 44 1PY 0.00207 0.00289 0.00346 0.00080 -0.00179 45 1PZ 0.00145 0.00254 0.00344 0.00068 -0.00242 46 14 C 1S -0.04202 -0.04882 0.20105 0.07819 -0.08630 47 1PX 0.16282 0.35176 0.14954 0.03525 -0.17416 48 1PY 0.11128 -0.17265 0.15928 0.18059 0.18265 49 1PZ 0.06670 0.22476 0.04522 -0.02137 -0.12823 50 15 H 1S -0.10729 -0.37059 -0.25040 -0.07494 0.25675 51 16 H 1S -0.01265 0.35091 -0.20904 -0.19928 -0.15803 52 17 C 1S -0.01510 0.01346 0.29398 -0.10478 -0.23379 53 1PX 0.14887 0.00214 0.14587 -0.04965 -0.00708 54 1PY 0.35928 -0.06529 0.03479 0.10259 0.25373 55 1PZ 0.08510 0.00844 0.13343 -0.06171 -0.04489 56 18 H 1S -0.34086 0.05727 -0.32050 0.05589 -0.00762 57 19 H 1S 0.25187 -0.08201 -0.24253 0.18924 0.36736 51 52 53 54 55 V V V V V Eigenvalues -- 0.22792 0.23885 0.30516 0.31330 0.31678 1 1 C 1S 0.14795 -0.00905 0.00003 -0.00023 0.00039 2 1PX 0.10032 -0.16158 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0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.63556 42 13 O 1S 0.00000 1.86997 43 1PX 0.00000 0.00000 1.58909 44 1PY 0.00000 0.00000 0.00000 1.46521 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.65800 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12737 47 1PX 0.00000 1.08530 48 1PY 0.00000 0.00000 1.06745 49 1PZ 0.00000 0.00000 0.00000 1.03719 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83479 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84392 52 17 C 1S 0.00000 1.12429 53 1PX 0.00000 0.00000 1.07145 54 1PY 0.00000 0.00000 0.00000 1.15834 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.07424 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83448 57 19 H 1S 0.00000 0.83912 Gross orbital populations: 1 1 1 C 1S 1.09163 2 1PX 0.92990 3 1PY 0.94513 4 1PZ 0.93484 5 2 C 1S 1.08975 6 1PX 0.96374 7 1PY 0.95570 8 1PZ 0.97491 9 3 H 1S 0.84396 10 4 C 1S 1.11371 11 1PX 1.00642 12 1PY 1.05581 13 1PZ 1.01899 14 5 C 1S 1.11323 15 1PX 0.98569 16 1PY 1.05544 17 1PZ 0.99378 18 6 C 1S 1.10741 19 1PX 1.04904 20 1PY 0.97610 21 1PZ 1.02345 22 7 C 1S 1.10805 23 1PX 0.99950 24 1PY 1.02352 25 1PZ 0.97917 26 8 H 1S 0.84957 27 9 H 1S 0.85089 28 10 H 1S 0.85363 29 11 S 1S 1.90056 30 1PX 0.77066 31 1PY 0.78984 32 1PZ 0.86040 33 1D 0 0.07218 34 1D+1 0.01807 35 1D-1 0.14867 36 1D+2 0.19317 37 1D-2 0.10154 38 12 O 1S 1.86967 39 1PX 1.58443 40 1PY 1.48211 41 1PZ 1.63556 42 13 O 1S 1.86997 43 1PX 1.58909 44 1PY 1.46521 45 1PZ 1.65800 46 14 C 1S 1.12737 47 1PX 1.08530 48 1PY 1.06745 49 1PZ 1.03719 50 15 H 1S 0.83479 51 16 H 1S 0.84392 52 17 C 1S 1.12429 53 1PX 1.07145 54 1PY 1.15834 55 1PZ 1.07424 56 18 H 1S 0.83448 57 19 H 1S 0.83912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.901492 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.984094 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.843955 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194930 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148148 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155989 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 H 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 C 4.110237 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849569 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850886 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853630 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.855097 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.571764 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.582263 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.317304 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834794 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843924 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.428329 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834478 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839117 Mulliken charges: 1 1 C 0.098508 2 C 0.015906 3 H 0.156045 4 C -0.194930 5 C -0.148148 6 C -0.155989 7 C -0.110237 8 H 0.150431 9 H 0.149114 10 H 0.146370 11 S 1.144903 12 O -0.571764 13 O -0.582263 14 C -0.317304 15 H 0.165206 16 H 0.156076 17 C -0.428329 18 H 0.165522 19 H 0.160883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098508 2 C 0.015906 4 C -0.038885 5 C 0.002283 6 C -0.006875 7 C 0.036133 11 S 1.144903 12 O -0.571764 13 O -0.582263 14 C 0.003978 17 C -0.101924 APT charges: 1 1 C 0.098508 2 C 0.015906 3 H 0.156045 4 C -0.194930 5 C -0.148148 6 C -0.155989 7 C -0.110237 8 H 0.150431 9 H 0.149114 10 H 0.146370 11 S 1.144903 12 O -0.571764 13 O -0.582263 14 C -0.317304 15 H 0.165206 16 H 0.156076 17 C -0.428329 18 H 0.165522 19 H 0.160883 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.098508 2 C 0.015906 4 C -0.038885 5 C 0.002283 6 C -0.006875 7 C 0.036133 11 S 1.144903 12 O -0.571764 13 O -0.582263 14 C 0.003978 17 C -0.101924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1275 Y= 0.2627 Z= 1.4866 Tot= 1.5150 N-N= 3.286097315598D+02 E-N=-5.858598157616D+02 KE=-3.419239557366D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186588 -0.900257 2 O -1.118437 -0.876746 3 O -1.090176 -1.102915 4 O -1.012780 -1.021408 5 O -0.990303 -1.004769 6 O -0.903025 -0.910481 7 O -0.835890 -0.853324 8 O -0.767329 -0.773587 9 O -0.736710 -0.591687 10 O -0.719907 -0.730433 11 O -0.628086 -0.624170 12 O -0.605574 -0.577666 13 O -0.592985 -0.610866 14 O -0.561121 -0.389388 15 O -0.545105 -0.375463 16 O -0.541247 -0.364180 17 O -0.527349 -0.524740 18 O -0.523641 -0.498033 19 O -0.508406 -0.528912 20 O -0.490998 -0.489703 21 O -0.486546 -0.488188 22 O -0.448596 -0.439930 23 O -0.440321 -0.277735 24 O -0.439987 -0.267631 25 O -0.426814 -0.437822 26 O -0.400574 -0.415476 27 O -0.396964 -0.417466 28 O -0.352039 -0.246081 29 O -0.319188 -0.357140 30 V -0.029759 -0.303918 31 V -0.012900 -0.125656 32 V 0.015310 -0.084244 33 V 0.037179 -0.269290 34 V 0.039726 -0.271062 35 V 0.093521 -0.238246 36 V 0.112246 -0.001170 37 V 0.139544 -0.219979 38 V 0.143173 -0.214106 39 V 0.153849 -0.228984 40 V 0.167958 -0.197115 41 V 0.189379 -0.200892 42 V 0.195736 -0.207102 43 V 0.199063 -0.219264 44 V 0.211061 -0.213866 45 V 0.214470 -0.225745 46 V 0.217048 -0.239018 47 V 0.220456 -0.235874 48 V 0.222881 -0.244146 49 V 0.224876 -0.204105 50 V 0.226677 -0.227198 51 V 0.227916 -0.236952 52 V 0.238846 -0.245346 53 V 0.305157 -0.043511 54 V 0.313300 -0.115902 55 V 0.316776 -0.086958 56 V 0.328116 -0.093469 57 V 0.354038 -0.040205 Total kinetic energy from orbitals=-3.419239557366D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.863 120.027 34.999 10.039 44.933 This type of calculation cannot be archived. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 6 minutes 33.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 15:18:27 2016.