Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5328. 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 22-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\j mol-irc-che-pm6.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 0.65608 -0.72979 -0.64531 C 0.6562 0.73005 -0.64515 C 1.80185 1.41355 -0.05859 C 2.85298 0.72382 0.44658 C 2.8529 -0.72416 0.44634 C 1.80166 -1.41361 -0.05899 C -0.48525 -1.41294 -0.99083 C -0.48497 1.41347 -0.99056 H 1.78419 2.5033 -0.05861 H 3.71973 1.23154 0.86853 H 3.71964 -1.23212 0.86803 H 1.78389 -2.50335 -0.05939 H -1.17755 -1.09196 -1.76341 H -1.1775 1.09266 -1.76298 S -1.81089 -0.00008 0.37042 O -1.42223 -0.00027 1.74028 O -3.12576 0.00007 -0.18073 H -0.60172 -2.46531 -0.75837 H -0.60126 2.46582 -0.75795 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 0.656079 -0.729791 -0.645305 2 6 0 0.656197 0.730049 -0.645154 3 6 0 1.801852 1.413548 -0.058590 4 6 0 2.852975 0.723820 0.446582 5 6 0 2.852896 -0.724162 0.446341 6 6 0 1.801659 -1.413607 -0.058986 7 6 0 -0.485245 -1.412943 -0.990834 8 6 0 -0.484972 1.413467 -0.990555 9 1 0 1.784191 2.503296 -0.058611 10 1 0 3.719729 1.231539 0.868532 11 1 0 3.719642 -1.232117 0.868026 12 1 0 1.783893 -2.503354 -0.059392 13 1 0 -1.177545 -1.091961 -1.763405 14 1 0 -1.177496 1.092660 -1.762983 15 16 0 -1.810886 -0.000078 0.370421 16 8 0 -1.422225 -0.000274 1.740284 17 8 0 -3.125764 0.000073 -0.180732 18 1 0 -0.601718 -2.465306 -0.758370 19 1 0 -0.601260 2.465815 -0.757949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500186 1.457310 0.000000 4 C 2.851588 2.453112 1.354911 0.000000 5 C 2.453106 2.851592 2.435047 1.447982 0.000000 6 C 1.457302 2.500187 2.827155 2.435048 1.354913 7 C 1.374303 2.452509 3.753524 4.216116 3.699064 8 C 2.452499 1.374274 2.469438 3.699036 4.216099 9 H 3.474147 2.181928 1.089891 2.136365 3.437091 10 H 3.940110 3.453689 2.137974 1.089533 2.180461 11 H 3.453682 3.940115 3.396480 2.180462 1.089534 12 H 2.181922 3.474149 3.916943 3.437092 2.136365 13 H 2.177956 2.816525 4.249797 4.942286 4.611150 14 H 2.816475 2.177948 3.447381 4.611173 4.942268 15 S 2.765881 2.766040 3.903110 4.720321 4.720267 16 O 3.246934 3.247079 3.953418 4.524965 4.524927 17 O 3.879545 3.879663 5.127790 6.054969 6.054925 18 H 2.146357 3.435908 4.616530 4.853590 4.051823 19 H 3.435911 2.146347 2.715017 4.051812 4.853603 6 7 8 9 10 6 C 0.000000 7 C 2.469468 0.000000 8 C 3.753512 2.826410 0.000000 9 H 3.916942 4.621288 2.684278 0.000000 10 H 3.396480 5.303992 4.600958 2.494648 0.000000 11 H 2.137978 4.600993 5.303981 4.307892 2.463656 12 H 1.089892 2.684319 4.621288 5.006650 4.307892 13 H 3.447341 1.085898 2.711849 4.960250 6.025698 14 H 4.249746 2.711729 1.085887 3.696805 5.561202 15 S 3.902939 2.367811 2.368209 4.401764 5.687943 16 O 3.953266 3.214432 3.214745 4.448032 5.358825 17 O 5.127652 3.102454 3.102786 5.512594 7.034077 18 H 2.715038 1.084008 3.887470 5.556008 5.915097 19 H 4.616545 3.887475 1.084004 2.486133 4.779103 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561161 3.696729 0.000000 14 H 6.025675 4.960178 2.184621 0.000000 15 S 5.687906 4.401541 2.479222 2.479248 0.000000 16 O 5.358831 4.447857 3.677973 3.677945 1.423932 17 O 7.034044 5.512404 2.737325 2.737337 1.425719 18 H 4.779129 2.486193 1.796594 3.741643 2.968772 19 H 5.915124 5.556040 3.741766 1.796579 2.969350 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.604565 3.575272 0.000000 19 H 3.605100 3.575777 4.931121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053354 0.7010695 0.6545872 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239809631537 -1.379105124245 -1.219449722182 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 1.240032619221 1.379592673587 -1.219164373536 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.405006811992 2.671218595688 -0.110719054126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391341413969 1.367821569505 0.843917675876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391192125605 -1.368467855843 0.843462251878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404642094849 -2.671330089530 -0.111467385674 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 25 - 28 -0.916980157352 -2.670075311378 -1.872404903152 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916464262118 2.671065527871 -1.871877669561 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 H9 Shell 9 S 6 bf 33 - 33 3.371632358759 4.730543869548 -0.110758738375 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 34 - 34 7.029269098553 2.327271431968 1.641287617647 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 H11 Shell 11 S 6 bf 35 - 35 7.029104692379 -2.328363693673 1.640331416224 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 H12 Shell 12 S 6 bf 36 - 36 3.371069220372 -4.730653473664 -0.112234614484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.225237559149 -2.063507237792 -3.332352511361 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225144962568 2.064828156359 -3.331555046933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.422078597877 -0.000147398638 0.699994243870 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.687615749343 -0.000517784960 3.288660153443 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.906837916033 0.000137950008 -0.341533983449 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.137082229228 -4.658753173760 -1.433111607396 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 -1.136216734659 4.659715044361 -1.432316032695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7088467225 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) = 0.400174494229E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.86D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06065 0.41303 -0.05951 -0.25027 0.30072 2 1PX -0.02543 0.02947 -0.00345 0.18556 0.00026 3 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 4 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 5 2 C 1S 0.06064 0.41304 -0.05952 -0.25027 -0.30074 6 1PX -0.02542 0.02945 -0.00344 0.18556 -0.00028 7 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 9 3 C 1S 0.01805 0.32675 -0.04893 0.17463 -0.38235 10 1PX -0.00965 -0.01728 -0.00022 0.15219 0.03734 11 1PY -0.00712 -0.11650 0.01661 -0.06356 0.00331 12 1PZ -0.00276 -0.00816 0.00171 0.06942 0.01755 13 4 C 1S 0.00847 0.29620 -0.04775 0.38777 -0.17280 14 1PX -0.00569 -0.09897 0.01414 -0.03797 0.07632 15 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 16 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 17 5 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 18 1PX -0.00569 -0.09897 0.01414 -0.03796 -0.07634 19 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 20 1PZ -0.00227 -0.04782 0.00737 -0.01979 -0.03669 21 6 C 1S 0.01805 0.32675 -0.04893 0.17463 0.38235 22 1PX -0.00965 -0.01726 -0.00023 0.15220 -0.03733 23 1PY 0.00713 0.11651 -0.01661 0.06352 0.00332 24 1PZ -0.00276 -0.00812 0.00171 0.06943 -0.01754 25 7 C 1S 0.06750 0.19936 -0.05038 -0.31642 0.30271 26 1PX -0.00851 0.08853 0.00024 -0.05478 0.09978 27 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 28 1PZ 0.01849 0.02934 0.00669 -0.00869 0.03426 29 8 C 1S 0.06747 0.19936 -0.05038 -0.31640 -0.30271 30 1PX -0.00850 0.08852 0.00023 -0.05477 -0.09979 31 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 32 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14306 0.09384 38 14 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09383 39 15 S 1S 0.63389 -0.02776 -0.00744 -0.02251 0.00001 40 1PX -0.15146 0.12069 0.30230 -0.09627 0.00002 41 1PY -0.00002 -0.00001 -0.00006 0.00001 -0.04853 42 1PZ 0.14318 0.00134 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 0.07305 -0.01519 -0.00933 0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 0.00001 0.00000 -0.00448 48 16 O 1S 0.44563 0.02129 0.58786 0.06684 -0.00002 49 1PX -0.09690 0.01912 -0.02871 -0.02636 0.00001 50 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 51 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15821 -0.57018 0.08785 -0.00001 53 1PX 0.22781 -0.04859 -0.17944 0.00867 0.00000 54 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 55 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 56 18 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 57 19 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19808 0.20641 -0.21136 -0.02933 2 1PX -0.15860 -0.21370 -0.04181 -0.13352 0.03371 3 1PY -0.08665 -0.07069 0.31043 0.12612 0.04744 4 1PZ -0.05865 -0.08260 -0.03361 -0.06266 0.05934 5 2 C 1S -0.13123 -0.19803 0.20639 0.21131 -0.02973 6 1PX 0.15856 -0.21371 -0.04186 0.13363 0.03342 7 1PY -0.08668 0.07077 -0.31043 0.12596 -0.04769 8 1PZ 0.05864 -0.08260 -0.03368 0.06282 0.05919 9 3 C 1S 0.28199 -0.18683 -0.29078 0.12662 0.03949 10 1PX 0.16704 0.14965 -0.01808 -0.26164 0.01112 11 1PY -0.01301 0.01752 -0.19786 0.01174 -0.01231 12 1PZ 0.07695 0.07985 -0.01356 -0.13104 0.01568 13 4 C 1S 0.28040 0.29486 0.10220 -0.24447 -0.03360 14 1PX -0.06405 0.15313 0.10912 -0.06763 -0.05669 15 1PY 0.18573 -0.11620 -0.20263 -0.15081 0.03140 16 1PZ -0.03181 0.07637 0.05053 -0.03391 -0.02278 17 5 C 1S -0.28034 0.29491 0.10219 0.24440 -0.03408 18 1PX 0.06409 0.15314 0.10914 0.06750 -0.05684 19 1PY 0.18573 0.11612 0.20261 -0.15088 -0.03109 20 1PZ 0.03187 0.07640 0.05059 0.03380 -0.02286 21 6 C 1S -0.28201 -0.18680 -0.29078 -0.12655 0.03976 22 1PX -0.16702 0.14970 -0.01808 0.26166 0.01061 23 1PY -0.01296 -0.01756 0.19787 0.01172 0.01228 24 1PZ -0.07692 0.07986 -0.01351 0.13106 0.01543 25 7 C 1S 0.35981 0.28076 -0.16837 0.24329 -0.08860 26 1PX 0.03076 -0.10642 0.06146 -0.20063 -0.06976 27 1PY -0.00316 -0.01002 0.17412 -0.06874 0.05508 28 1PZ 0.00222 -0.04933 0.01184 -0.08757 0.04792 29 8 C 1S -0.35977 0.28081 -0.16837 -0.24350 -0.08806 30 1PX -0.03079 -0.10640 0.06142 0.20050 -0.07014 31 1PY -0.00314 0.01005 -0.17413 -0.06889 -0.05492 32 1PZ -0.00223 -0.04933 0.01179 0.08766 0.04768 33 9 H 1S 0.11675 -0.07305 -0.24978 0.06685 0.00915 34 10 H 1S 0.13798 0.18814 0.05355 -0.19405 -0.03979 35 11 H 1S -0.13795 0.18817 0.05354 0.19396 -0.04018 36 12 H 1S -0.11676 -0.07304 -0.24978 -0.06685 0.00929 37 13 H 1S 0.14830 0.19271 -0.08305 0.20660 -0.02110 38 14 H 1S -0.14827 0.19274 -0.08303 -0.20668 -0.02064 39 15 S 1S 0.00003 0.09480 -0.00701 0.00052 0.50447 40 1PX 0.00003 0.08010 0.00407 0.00008 0.06771 41 1PY -0.06997 -0.00001 0.00002 -0.09164 0.00009 42 1PZ -0.00004 -0.07203 0.00410 -0.00009 -0.05750 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 -0.00001 -0.01224 0.00061 -0.00001 -0.00939 45 1D-1 0.00591 0.00000 0.00000 0.00686 0.00000 46 1D+2 0.00000 -0.01093 0.00657 -0.00001 -0.00919 47 1D-2 -0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 O 1S -0.00003 -0.06140 -0.00520 -0.00050 -0.49783 49 1PX 0.00001 0.01719 0.00462 -0.00005 -0.05770 50 1PY -0.01825 0.00000 0.00001 -0.03525 0.00007 51 1PZ -0.00001 -0.02297 -0.00205 -0.00028 -0.28198 52 17 O 1S -0.00004 -0.12087 0.02816 -0.00051 -0.49636 53 1PX 0.00000 0.02793 -0.00615 0.00027 0.26850 54 1PY -0.02048 0.00000 0.00001 -0.04507 0.00002 55 1PZ -0.00001 -0.02671 0.00337 0.00007 0.09326 56 18 H 1S 0.16443 0.13488 -0.18089 0.15842 -0.06288 57 19 H 1S -0.16441 0.13490 -0.18089 -0.15856 -0.06254 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S 0.09119 -0.03617 0.20624 -0.06027 -0.03543 2 1PX -0.15952 -0.11666 -0.15310 -0.21488 -0.01726 3 1PY -0.08585 0.24199 -0.08107 -0.06330 -0.00571 4 1PZ -0.04434 -0.09971 -0.06031 0.19815 -0.05968 5 2 C 1S 0.09119 -0.03620 -0.20624 -0.06036 0.03517 6 1PX -0.15950 -0.11666 0.15308 -0.21490 0.01641 7 1PY 0.08589 -0.24196 -0.08106 0.06333 -0.00533 8 1PZ -0.04431 -0.09974 0.06035 0.19788 0.06033 9 3 C 1S 0.01672 0.07899 0.18145 -0.00936 0.01523 10 1PX -0.04762 0.24748 -0.02733 0.03378 -0.01259 11 1PY 0.28503 0.10193 0.21384 -0.04446 -0.11451 12 1PZ -0.00991 0.10541 -0.01296 0.17771 0.01142 13 4 C 1S 0.03379 -0.02860 -0.19131 0.01652 0.00970 14 1PX 0.29622 -0.09766 -0.13513 -0.17968 -0.05646 15 1PY 0.14646 0.28809 -0.08708 -0.01951 -0.00565 16 1PZ 0.15058 -0.05449 -0.06544 0.03371 -0.02083 17 5 C 1S 0.03379 -0.02857 0.19132 0.01654 -0.00961 18 1PX 0.29621 -0.09767 0.13514 -0.17988 0.05572 19 1PY -0.14654 -0.28808 -0.08707 0.01954 -0.00547 20 1PZ 0.15052 -0.05457 0.06540 0.03367 0.02089 21 6 C 1S 0.01672 0.07895 -0.18145 -0.00930 -0.01527 22 1PX -0.04766 0.24750 0.02731 0.03375 0.01272 23 1PY -0.28503 -0.10197 0.21384 0.04476 -0.11431 24 1PZ -0.00999 0.10536 0.01302 0.17780 -0.01082 25 7 C 1S -0.08111 -0.04420 -0.01269 0.00098 0.04277 26 1PX 0.23816 -0.12629 0.26933 0.04888 0.05458 27 1PY 0.09844 0.28296 0.21973 0.03994 -0.10451 28 1PZ 0.12291 -0.14870 0.07484 0.26621 -0.07930 29 8 C 1S -0.08112 -0.04421 0.01270 0.00116 -0.04273 30 1PX 0.23815 -0.12640 -0.26928 0.04907 -0.05428 31 1PY -0.09850 -0.28288 0.21983 -0.03972 -0.10469 32 1PZ 0.12288 -0.14873 -0.07475 0.26571 0.08019 33 9 H 1S 0.19060 0.09616 0.24197 -0.03775 -0.07556 34 10 H 1S 0.25359 0.00761 -0.21498 -0.09175 -0.03412 35 11 H 1S 0.25359 0.00765 0.21498 -0.09188 0.03369 36 12 H 1S 0.19060 0.09614 -0.24198 -0.03798 0.07540 37 13 H 1S -0.18429 0.16303 -0.11141 -0.14598 0.00804 38 14 H 1S -0.18430 0.16304 0.11139 -0.14580 -0.00856 39 15 S 1S 0.02246 -0.01769 0.00000 0.06094 0.00010 40 1PX -0.01033 0.08507 0.00002 0.34068 0.00063 41 1PY 0.00001 0.00008 0.07814 -0.00109 0.57669 42 1PZ 0.05240 -0.11606 0.00002 -0.06274 0.00006 43 1D 0 -0.00614 0.00691 0.00000 0.01580 0.00004 44 1D+1 -0.00178 0.00397 0.00000 0.03652 0.00006 45 1D-1 0.00000 0.00000 -0.00011 -0.00006 0.03166 46 1D+2 0.00764 -0.00209 0.00000 -0.01324 -0.00003 47 1D-2 0.00000 0.00000 -0.00735 0.00006 -0.03647 48 16 O 1S -0.07530 0.11331 -0.00002 -0.08098 -0.00023 49 1PX -0.02535 0.09337 0.00000 0.27956 0.00046 50 1PY 0.00002 0.00003 0.05240 -0.00095 0.52311 51 1PZ -0.05544 0.07526 -0.00002 -0.23670 -0.00046 52 17 O 1S 0.00105 0.04713 0.00002 0.25081 0.00047 53 1PX -0.01097 -0.00066 -0.00001 -0.22716 -0.00045 54 1PY 0.00000 0.00006 0.06704 -0.00091 0.52589 55 1PZ 0.05003 -0.11842 0.00002 -0.28902 -0.00040 56 18 H 1S -0.09784 -0.20747 -0.16449 0.00645 0.07724 57 19 H 1S -0.09785 -0.20744 0.16453 0.00663 -0.07724 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 1 1 C 1S -0.00991 0.04515 -0.03334 0.02222 -0.05426 2 1PX -0.14101 0.18388 -0.21313 -0.08033 0.03423 3 1PY -0.03838 0.01174 -0.16579 0.02742 -0.26639 4 1PZ -0.19183 0.05707 -0.03125 -0.10891 -0.14944 5 2 C 1S -0.00992 -0.04517 -0.03334 -0.02229 -0.05425 6 1PX -0.14098 -0.18400 -0.21303 0.08031 0.03415 7 1PY 0.03844 0.01187 0.16582 0.02768 0.26639 8 1PZ -0.19183 -0.05707 -0.03121 0.10884 -0.14952 9 3 C 1S -0.02032 -0.05666 -0.01016 -0.06308 0.04859 10 1PX 0.20072 -0.02367 0.08501 -0.07432 -0.08894 11 1PY -0.04801 0.44859 -0.03093 -0.09140 0.09210 12 1PZ 0.03040 0.00973 0.08724 0.00087 -0.17902 13 4 C 1S 0.02480 -0.03353 0.03442 0.05289 0.02396 14 1PX -0.15371 0.24578 -0.18168 0.08162 0.02147 15 1PY 0.04249 0.02364 -0.07909 0.01486 -0.33747 16 1PZ -0.12620 0.12674 -0.04858 0.05500 -0.11581 17 5 C 1S 0.02480 0.03355 0.03441 -0.05286 0.02402 18 1PX -0.15369 -0.24592 -0.18160 -0.08167 0.02161 19 1PY -0.04244 0.02374 0.07912 0.01523 0.33749 20 1PZ -0.12619 -0.12669 -0.04850 -0.05504 -0.11562 21 6 C 1S -0.02033 0.05665 -0.01017 0.06311 0.04852 22 1PX 0.20072 0.02376 0.08500 0.07420 -0.08909 23 1PY 0.04796 0.44861 0.03076 -0.09147 -0.09192 24 1PZ 0.03040 -0.00950 0.08726 -0.00101 -0.17906 25 7 C 1S 0.05296 0.02352 0.01194 0.03741 -0.03085 26 1PX 0.18511 -0.12692 0.20307 -0.07014 0.06662 27 1PY 0.01371 -0.05514 0.09448 0.42048 0.23897 28 1PZ -0.05423 -0.10497 0.11688 -0.28131 -0.17051 29 8 C 1S 0.05297 -0.02351 0.01194 -0.03744 -0.03079 30 1PX 0.18509 0.12703 0.20302 0.07033 0.06654 31 1PY -0.01370 -0.05523 -0.09447 0.42019 -0.23936 32 1PZ -0.05423 0.10499 0.11682 0.28124 -0.17084 33 9 H 1S -0.04900 0.29411 -0.03146 -0.09088 0.09260 34 10 H 1S -0.09845 0.16699 -0.12990 0.09920 -0.12607 35 11 H 1S -0.09842 -0.16706 -0.12985 -0.09934 -0.12593 36 12 H 1S -0.04900 -0.29414 -0.03137 0.09095 0.09249 37 13 H 1S -0.04722 0.10688 -0.12572 0.26481 0.10439 38 14 H 1S -0.04725 -0.10693 -0.12569 -0.26474 0.10464 39 15 S 1S -0.07988 0.00000 -0.00592 0.00004 0.03609 40 1PX -0.13692 -0.00001 -0.19349 0.00012 0.12166 41 1PY -0.00019 0.11503 0.00001 0.03325 -0.00008 42 1PZ 0.35747 0.00001 -0.17314 -0.00002 -0.03172 43 1D 0 0.01778 0.00000 -0.05810 0.00003 0.03503 44 1D+1 -0.07115 0.00000 -0.00337 0.00003 0.03543 45 1D-1 -0.00001 0.01124 0.00001 0.01415 -0.00002 46 1D+2 -0.01185 0.00000 0.03435 0.00000 -0.00833 47 1D-2 0.00002 -0.00574 0.00000 -0.00167 0.00001 48 16 O 1S -0.23877 0.00001 0.22797 -0.00004 -0.03848 49 1PX -0.35540 -0.00001 0.00619 0.00010 0.10510 50 1PY -0.00010 0.12190 -0.00008 0.05759 -0.00010 51 1PZ -0.23626 0.00004 0.42053 -0.00013 -0.15285 52 17 O 1S 0.08192 -0.00002 -0.23873 0.00007 0.06654 53 1PX -0.32909 0.00003 0.39117 -0.00005 -0.04159 54 1PY -0.00017 0.10458 -0.00007 0.01947 -0.00006 55 1PZ 0.30004 0.00003 0.13831 -0.00015 -0.18708 56 18 H 1S -0.00565 0.03561 -0.06107 -0.31157 -0.21900 57 19 H 1S -0.00562 -0.03565 -0.06103 0.31135 -0.21928 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02592 -0.06079 0.00374 -0.00077 -0.00922 2 1PX -0.06099 -0.29145 -0.08219 -0.02092 0.02609 3 1PY 0.00740 0.03721 0.33875 -0.00029 -0.05384 4 1PZ 0.22920 -0.04421 -0.04619 -0.00062 0.01133 5 2 C 1S -0.02590 0.06080 0.00373 0.00076 -0.00921 6 1PX -0.06093 0.29150 -0.08229 0.02093 0.02608 7 1PY -0.00744 0.03715 -0.33873 -0.00023 0.05383 8 1PZ 0.22926 0.04409 -0.04625 0.00063 0.01135 9 3 C 1S 0.03689 -0.00581 -0.01250 0.00290 0.00777 10 1PX -0.22174 -0.27662 0.10206 -0.01602 -0.02183 11 1PY 0.09066 -0.03113 0.30167 -0.00352 -0.04243 12 1PZ 0.23215 -0.20661 -0.03769 -0.01220 -0.01333 13 4 C 1S -0.00306 0.03520 0.01616 0.00065 -0.00416 14 1PX -0.11451 0.30846 0.00334 0.01387 0.01277 15 1PY -0.16581 -0.00004 -0.31145 -0.00094 0.03731 16 1PZ 0.31089 0.11390 -0.12535 0.00539 0.00470 17 5 C 1S -0.00306 -0.03519 0.01616 -0.00065 -0.00416 18 1PX -0.11452 -0.30841 0.00340 -0.01386 0.01277 19 1PY 0.16571 0.00008 0.31150 -0.00098 -0.03732 20 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824289 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824298 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659572 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643909 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672885 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051189 2 C 0.051233 3 C -0.172176 4 C -0.125512 5 C -0.125517 6 C -0.172167 7 C -0.412646 8 C -0.412647 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175711 14 H 0.175702 15 S 1.340428 16 O -0.643909 17 O -0.672885 18 H 0.165884 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051189 2 C 0.051233 3 C -0.016689 4 C 0.024715 5 C 0.024710 6 C -0.016682 7 C -0.071051 8 C -0.071060 15 S 1.340428 16 O -0.643909 17 O -0.672885 APT charges: 1 1 C 0.051189 2 C 0.051233 3 C -0.172176 4 C -0.125512 5 C -0.125517 6 C -0.172167 7 C -0.412646 8 C -0.412647 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175711 14 H 0.175702 15 S 1.340428 16 O -0.643909 17 O -0.672885 18 H 0.165884 19 H 0.165885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051189 2 C 0.051233 3 C -0.016689 4 C 0.024715 5 C 0.024710 6 C -0.016682 7 C -0.071051 8 C -0.071060 15 S 1.340428 16 O -0.643909 17 O -0.672885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2229 Y= 0.0000 Z= -1.9525 Tot= 3.7682 N-N= 3.377088467225D+02 E-N=-6.035166151408D+02 KE=-3.434118521855D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101035 3 O -1.091791 -0.871254 4 O -1.031672 -1.024891 5 O -0.997330 -1.002862 6 O -0.910144 -0.910248 7 O -0.858973 -0.859475 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731253 -0.607865 11 O -0.640870 -0.624413 12 O -0.619890 -0.575836 13 O -0.601199 -0.606864 14 O -0.554953 -0.472069 15 O -0.552545 -0.403022 16 O -0.541596 -0.426802 17 O -0.537173 -0.519978 18 O -0.532719 -0.426751 19 O -0.521924 -0.533827 20 O -0.512257 -0.481298 21 O -0.481914 -0.442143 22 O -0.466792 -0.448289 23 O -0.443620 -0.438846 24 O -0.435143 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381820 27 O -0.398901 -0.404878 28 O -0.329464 -0.303674 29 O -0.329418 -0.340596 30 V -0.054841 -0.293508 31 V -0.015587 -0.176835 32 V 0.016248 -0.263520 33 V 0.027783 -0.230583 34 V 0.046744 -0.097465 35 V 0.082052 -0.238585 36 V 0.102037 -0.037337 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169936 -0.217924 42 V 0.175800 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235349 45 V 0.197516 -0.222738 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230408 50 V 0.215100 -0.230319 51 V 0.215316 -0.232410 52 V 0.220596 -0.224941 53 V 0.289530 -0.077375 54 V 0.292937 -0.123732 55 V 0.301223 -0.085606 56 V 0.302108 -0.106762 57 V 0.337418 -0.036232 Total kinetic energy from orbitals=-3.434118521855D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 -0.005 83.335 27.276 -0.001 56.608 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 -0.000010714 -0.000005623 -0.000000745 2 6 -0.000008869 -0.000000441 0.000008664 3 6 0.000001916 0.000000070 0.000002033 4 6 -0.000000960 0.000002024 -0.000000203 5 6 0.000000219 -0.000002470 -0.000001603 6 6 0.000001914 -0.000000630 -0.000000075 7 6 0.000010231 -0.000000425 -0.000005799 8 6 -0.000003347 -0.000000158 -0.000008414 9 1 0.000000095 0.000000289 -0.000000286 10 1 0.000001056 0.000000197 -0.000001072 11 1 -0.000000649 0.000000066 0.000000828 12 1 -0.000001218 0.000000069 0.000002273 13 1 0.000001364 0.000000150 0.000001294 14 1 0.000002447 0.000002281 -0.000002604 15 16 0.000005553 0.000009201 0.000006146 16 8 0.000002445 -0.000002000 -0.000001211 17 8 0.000000418 -0.000001316 -0.000000737 18 1 -0.000000133 0.000000393 -0.000000711 19 1 -0.000001768 -0.000001676 0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010714 RMS 0.000003645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701766 -0.726990 -0.663522 2 6 0 0.701883 0.727253 -0.663371 3 6 0 1.844187 1.412873 -0.080065 4 6 0 2.896919 0.722637 0.426170 5 6 0 2.896841 -0.722973 0.425930 6 6 0 1.843995 -1.412925 -0.080462 7 6 0 -0.454014 -1.404250 -0.998322 8 6 0 -0.453739 1.404779 -0.998050 9 1 0 1.826803 2.502488 -0.079937 10 1 0 3.762827 1.231949 0.847864 11 1 0 3.762739 -1.232521 0.847359 12 1 0 1.826506 -2.502539 -0.080718 13 1 0 -1.125746 -1.094930 -1.794503 14 1 0 -1.125699 1.095629 -1.794088 15 16 0 -1.759090 -0.000073 0.341406 16 8 0 -1.379727 -0.000271 1.716100 17 8 0 -3.080211 0.000076 -0.199146 18 1 0 -0.572374 -2.454971 -0.758577 19 1 0 -0.571924 2.455481 -0.758154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454242 0.000000 3 C 2.494906 1.454366 0.000000 4 C 2.847375 2.450573 1.356814 0.000000 5 C 2.450566 2.847380 2.434326 1.445610 0.000000 6 C 1.454356 2.494907 2.825797 2.434328 1.356816 7 C 1.380797 2.447773 3.749814 4.216821 3.704168 8 C 2.447762 1.380766 2.474516 3.704137 4.216804 9 H 3.469266 2.181124 1.089754 2.137560 3.435765 10 H 3.935965 3.450787 2.138916 1.089505 2.179376 11 H 3.450780 3.935970 3.396920 2.179377 1.089506 12 H 2.181118 3.469268 3.915452 3.435766 2.137561 13 H 2.180436 2.817807 4.248397 4.941334 4.609759 14 H 2.817756 2.180430 3.443653 4.609786 4.941318 15 S 2.755740 2.755897 3.893284 4.712527 4.712474 16 O 3.243969 3.244114 3.951811 4.525066 4.525027 17 O 3.879127 3.879243 5.124439 6.053033 6.052988 18 H 2.149044 3.429190 4.610896 4.851476 4.054420 19 H 3.429193 2.149032 2.717431 4.054410 4.851489 6 7 8 9 10 6 C 0.000000 7 C 2.474548 0.000000 8 C 3.749801 2.809029 0.000000 9 H 3.915451 4.616077 2.692354 0.000000 10 H 3.396920 5.304686 4.606159 2.494648 0.000000 11 H 2.138920 4.606196 5.304675 4.307902 2.464470 12 H 1.089755 2.692398 4.616076 5.005028 4.307901 13 H 3.443606 1.086650 2.708225 4.959708 6.024502 14 H 4.248345 2.708099 1.086637 3.692538 5.558433 15 S 3.893115 2.338761 2.339164 4.393059 5.680312 16 O 3.951659 3.193147 3.193466 4.446503 5.358924 17 O 5.124301 3.083460 3.083796 5.509544 7.031424 18 H 2.717451 1.084206 3.868992 5.549145 5.913375 19 H 4.610910 3.868993 1.084201 2.493206 4.781881 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.558387 3.692454 0.000000 14 H 6.024480 4.959634 2.190560 0.000000 15 S 5.680274 4.392838 2.482327 2.482354 0.000000 16 O 5.358928 4.446328 3.686071 3.686047 1.426078 17 O 7.031390 5.509354 2.750298 2.750308 1.427431 18 H 4.781906 2.493267 1.796963 3.739681 2.940201 19 H 5.913403 5.549176 3.739808 1.796949 2.940772 16 17 18 19 16 O 0.000000 17 O 2.561213 0.000000 18 H 3.577904 3.553796 0.000000 19 H 3.578435 3.554295 4.910453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207908 0.7029233 0.6560406 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 337.9997518226 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.082143 0.000006 -0.037854 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.369946567287E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.96D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.05D-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 0.001037239 0.000966717 0.000638011 2 6 0.001038808 -0.000973228 0.000647244 3 6 -0.000521555 -0.000139389 -0.000491093 4 6 0.000230006 -0.000525333 -0.000003259 5 6 0.000231279 0.000524806 -0.000004469 6 6 -0.000521418 0.000138965 -0.000493377 7 6 -0.003545405 0.002004100 0.002769554 8 6 -0.003558638 -0.002004854 0.002765515 9 1 -0.000018169 -0.000016363 -0.000015822 10 1 -0.000013921 0.000004838 -0.000005580 11 1 -0.000015644 -0.000004572 -0.000003646 12 1 -0.000019474 0.000016718 -0.000013248 13 1 0.000364920 -0.000212216 -0.000126631 14 1 0.000366024 0.000214499 -0.000130732 15 16 0.005036107 0.000010292 -0.005389291 16 8 -0.000312953 -0.000001979 -0.001240238 17 8 0.000667484 -0.000001512 0.000506567 18 1 -0.000221440 0.000203067 0.000293755 19 1 -0.000223251 -0.000204554 0.000296740 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389291 RMS 0.001405946 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 = 0.000004815 at pt 43 Maximum DWI gradient std dev = 0.055093059 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 0.704723 -0.723677 -0.661263 2 6 0 0.704825 0.723931 -0.661091 3 6 0 1.842709 1.412114 -0.081761 4 6 0 2.897534 0.721020 0.425991 5 6 0 2.897453 -0.721357 0.425760 6 6 0 1.842522 -1.412170 -0.082160 7 6 0 -0.467120 -1.395427 -0.986138 8 6 0 -0.466875 1.395936 -0.985859 9 1 0 1.825817 2.501565 -0.080889 10 1 0 3.762189 1.232398 0.847641 11 1 0 3.762068 -1.232968 0.847206 12 1 0 1.825498 -2.501619 -0.081610 13 1 0 -1.114916 -1.100360 -1.807571 14 1 0 -1.114830 1.101086 -1.807232 15 16 0 -1.751134 -0.000054 0.332881 16 8 0 -1.380743 -0.000277 1.712343 17 8 0 -3.078202 0.000071 -0.197541 18 1 0 -0.584243 -2.445424 -0.741971 19 1 0 -0.583868 2.445886 -0.741450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447608 0.000000 3 C 2.488462 1.450517 0.000000 4 C 2.842128 2.447392 1.359441 0.000000 5 C 2.447384 2.842133 2.433467 1.442377 0.000000 6 C 1.450507 2.488462 2.824285 2.433468 1.359443 7 C 1.389247 2.443520 3.746398 4.218336 3.710550 8 C 2.443515 1.389225 2.480289 3.710537 4.218330 9 H 3.463506 2.180193 1.089582 2.139122 3.433995 10 H 3.930791 3.447069 2.140208 1.089460 2.177822 11 H 3.447059 3.930795 3.397555 2.177823 1.089459 12 H 2.180186 3.463507 3.913771 3.433995 2.139122 13 H 2.183346 2.820268 4.247175 4.940241 4.607659 14 H 2.820245 2.183354 3.438172 4.607690 4.940240 15 S 2.746486 2.746611 3.883537 4.705182 4.705133 16 O 3.241370 3.241490 3.950228 4.525331 4.525286 17 O 3.879351 3.879451 5.120804 6.051279 6.051233 18 H 2.152291 3.422433 4.605059 4.849049 4.056872 19 H 3.422430 2.152282 2.718851 4.056876 4.849063 6 7 8 9 10 6 C 0.000000 7 C 2.480303 0.000000 8 C 3.746392 2.791363 0.000000 9 H 3.913771 4.611245 2.701449 0.000000 10 H 3.397556 5.306153 4.612315 2.494491 0.000000 11 H 2.140208 4.612329 5.306150 4.307803 2.465366 12 H 1.089582 2.701468 4.611245 5.003184 4.307802 13 H 3.438126 1.086948 2.706781 4.960162 6.023127 14 H 4.247148 2.706714 1.086939 3.686327 5.554360 15 S 3.883388 2.309885 2.310235 4.384505 5.672799 16 O 3.950079 3.172216 3.172516 4.444876 5.358819 17 O 5.120670 3.063829 3.064133 5.506404 7.028654 18 H 2.718851 1.084356 3.850883 5.542392 5.911405 19 H 4.605066 3.850868 1.084351 2.499205 4.783929 11 12 13 14 15 11 H 0.000000 12 H 2.494490 0.000000 13 H 5.554314 3.686259 0.000000 14 H 6.023122 4.960120 2.201447 0.000000 15 S 5.672743 4.384282 2.489373 2.489473 0.000000 16 O 5.358778 4.444656 3.697383 3.697448 1.428323 17 O 7.028597 5.506194 2.767243 2.767339 1.429145 18 H 4.783926 2.499217 1.796193 3.740861 2.914923 19 H 5.911426 5.542404 3.740921 1.796190 2.915359 16 17 18 19 16 O 0.000000 17 O 2.555196 0.000000 18 H 3.554830 3.535064 0.000000 19 H 3.555253 3.535470 4.891310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360578 0.7046336 0.6574554 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 338.2742286236 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000057 0.000000 0.000046 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.263455832123E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.44D-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 0.002108001 0.001976325 0.001450525 2 6 0.002106526 -0.001978454 0.001452574 3 6 -0.001060464 -0.000386068 -0.001118523 4 6 0.000484500 -0.001130367 -0.000038807 5 6 0.000484199 0.001130127 -0.000036297 6 6 -0.001059148 0.000385665 -0.001118440 7 6 -0.008001808 0.004963474 0.006702288 8 6 -0.008007307 -0.004967843 0.006702015 9 1 -0.000046207 -0.000042756 -0.000039049 10 1 -0.000035831 0.000017626 -0.000004660 11 1 -0.000036100 -0.000017581 -0.000003954 12 1 -0.000046217 0.000042717 -0.000038717 13 1 0.000714095 -0.000392811 -0.000448248 14 1 0.000715330 0.000393167 -0.000447510 15 16 0.011927755 0.000009579 -0.012772768 16 8 -0.000745720 -0.000000831 -0.002870234 17 8 0.001572536 -0.000001027 0.001177817 18 1 -0.000536561 0.000453384 0.000725643 19 1 -0.000537578 -0.000454327 0.000726344 ------------------------------------------------------------------- Cartesian Forces: Max 0.012772768 RMS 0.003293124 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 = 0.000005568 at pt 69 Maximum DWI gradient std dev = 0.025433960 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # 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 0.708125 -0.720319 -0.658767 2 6 0 0.708224 0.720569 -0.658593 3 6 0 1.841060 1.411382 -0.083662 4 6 0 2.898294 0.719141 0.425882 5 6 0 2.898213 -0.719479 0.425654 6 6 0 1.840875 -1.411438 -0.084061 7 6 0 -0.480661 -1.386666 -0.974178 8 6 0 -0.480422 1.387169 -0.973898 9 1 0 1.824867 2.500655 -0.081667 10 1 0 3.761435 1.232864 0.847638 11 1 0 3.761311 -1.233433 0.847214 12 1 0 1.824548 -2.500710 -0.082384 13 1 0 -1.102831 -1.107144 -1.820845 14 1 0 -1.102741 1.107868 -1.820512 15 16 0 -1.743366 -0.000049 0.324557 16 8 0 -1.381696 -0.000277 1.708661 17 8 0 -3.076159 0.000070 -0.196032 18 1 0 -0.595129 -2.436398 -0.726894 19 1 0 -0.594772 2.436848 -0.726359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440888 0.000000 3 C 2.481620 1.446058 0.000000 4 C 2.836433 2.443868 1.362562 0.000000 5 C 2.443861 2.836438 2.432600 1.438620 0.000000 6 C 1.446049 2.481620 2.822820 2.432601 1.362564 7 C 1.398826 2.439976 3.743324 4.220418 3.717721 8 C 2.439970 1.398804 2.486440 3.717709 4.220412 9 H 3.457575 2.179091 1.089395 2.140944 3.432012 10 H 3.925160 3.442858 2.141735 1.089404 2.175974 11 H 3.442849 3.925164 3.398373 2.175975 1.089404 12 H 2.179085 3.457576 3.912127 3.432012 2.140944 13 H 2.186234 2.823346 4.245853 4.938836 4.604931 14 H 2.823323 2.186242 3.431434 4.604962 4.938835 15 S 2.737795 2.737914 3.873873 4.698139 4.698091 16 O 3.238908 3.239024 3.948590 4.525639 4.525592 17 O 3.879934 3.880031 5.116979 6.049622 6.049576 18 H 2.155932 3.416114 4.599367 4.846682 4.059510 19 H 3.416110 2.155923 2.719912 4.059518 4.846697 6 7 8 9 10 6 C 0.000000 7 C 2.486453 0.000000 8 C 3.743318 2.773835 0.000000 9 H 3.912126 4.606874 2.711140 0.000000 10 H 3.398374 5.308138 4.618999 2.494234 0.000000 11 H 2.141736 4.619012 5.308135 4.307673 2.466297 12 H 1.089395 2.711158 4.606873 5.001364 4.307673 13 H 3.431387 1.087232 2.706716 4.961084 6.021422 14 H 4.245827 2.706652 1.087220 3.678902 5.549312 15 S 3.873729 2.281194 2.281532 4.376165 5.665380 16 O 3.948442 3.151438 3.151734 4.443195 5.358526 17 O 5.116846 3.043873 3.044170 5.503277 7.025790 18 H 2.719907 1.084523 3.833254 5.535990 5.909508 19 H 4.599372 3.833235 1.084517 2.504865 4.785769 11 12 13 14 15 11 H 0.000000 12 H 2.494232 0.000000 13 H 5.549267 3.678834 0.000000 14 H 6.021416 4.961043 2.215012 0.000000 15 S 5.665322 4.375947 2.497738 2.497840 0.000000 16 O 5.358478 4.442973 3.709492 3.709565 1.430577 17 O 7.025730 5.503067 2.785671 2.785773 1.430856 18 H 4.785761 2.504869 1.794828 3.743727 2.891331 19 H 5.909531 5.535999 3.743781 1.794823 2.891740 16 17 18 19 16 O 0.000000 17 O 2.549326 0.000000 18 H 3.533454 3.517627 0.000000 19 H 3.533857 3.518012 4.873246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511784 0.7062680 0.6588214 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 338.5386307454 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.607319083656E-03 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003434029 0.003028452 0.002541694 2 6 0.003432259 -0.003031000 0.002542777 3 6 -0.001732078 -0.000671719 -0.001963108 4 6 0.000842813 -0.001955890 -0.000066140 5 6 0.000842680 0.001955627 -0.000063446 6 6 -0.001730807 0.000671657 -0.001962966 7 6 -0.013399116 0.008528578 0.011345487 8 6 -0.013403096 -0.008533614 0.011344871 9 1 -0.000078024 -0.000073250 -0.000057307 10 1 -0.000066425 0.000036161 0.000006392 11 1 -0.000066642 -0.000036112 0.000007002 12 1 -0.000077971 0.000073208 -0.000057061 13 1 0.001154312 -0.000664994 -0.000859000 14 1 0.001154621 0.000664735 -0.000859399 15 16 0.019866386 0.000010298 -0.021302057 16 8 -0.001175373 -0.000000306 -0.004807773 17 8 0.002722463 -0.000000949 0.001879052 18 1 -0.000859452 0.000735419 0.001165092 19 1 -0.000860578 -0.000736301 0.001165889 ------------------------------------------------------------------- Cartesian Forces: Max 0.021302057 RMS 0.005517026 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 = 0.000003319 at pt 70 Maximum DWI gradient std dev = 0.010984285 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # 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 0.711658 -0.717213 -0.656071 2 6 0 0.711757 0.717462 -0.655897 3 6 0 1.839312 1.410685 -0.085715 4 6 0 2.899161 0.717101 0.425800 5 6 0 2.899079 -0.717438 0.425574 6 6 0 1.839128 -1.410741 -0.086113 7 6 0 -0.494419 -1.377865 -0.962318 8 6 0 -0.494184 1.378363 -0.962039 9 1 0 1.823960 2.499780 -0.082312 10 1 0 3.760598 1.233361 0.847787 11 1 0 3.760472 -1.233930 0.847369 12 1 0 1.823642 -2.499835 -0.083026 13 1 0 -1.090019 -1.114870 -1.833568 14 1 0 -1.089927 1.115592 -1.833242 15 16 0 -1.735709 -0.000046 0.316337 16 8 0 -1.382565 -0.000277 1.704935 17 8 0 -3.074021 0.000070 -0.194622 18 1 0 -0.605456 -2.427657 -0.712795 19 1 0 -0.605112 2.428097 -0.712251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434675 0.000000 3 C 2.474846 1.441196 0.000000 4 C 2.830701 2.440247 1.366011 0.000000 5 C 2.440239 2.830706 2.431755 1.434539 0.000000 6 C 1.441187 2.474846 2.821426 2.431756 1.366013 7 C 1.408855 2.437037 3.740421 4.222812 3.725351 8 C 2.437030 1.408832 2.492828 3.725339 4.222806 9 H 3.451878 2.177764 1.089208 2.142937 3.429916 10 H 3.919485 3.438408 2.143411 1.089345 2.173958 11 H 3.438399 3.919490 3.399336 2.173959 1.089344 12 H 2.177758 3.451879 3.910552 3.429915 2.142937 13 H 2.188761 2.826791 4.244338 4.937046 4.601585 14 H 2.826768 2.188770 3.423649 4.601618 4.937046 15 S 2.729380 2.729495 3.864269 4.691300 4.691252 16 O 3.236375 3.236489 3.946864 4.525925 4.525877 17 O 3.880567 3.880662 5.112977 6.047971 6.047924 18 H 2.159543 3.410287 4.593799 4.844403 4.062327 19 H 3.410281 2.159535 2.720824 4.062338 4.844419 6 7 8 9 10 6 C 0.000000 7 C 2.492841 0.000000 8 C 3.740413 2.756228 0.000000 9 H 3.910552 4.602763 2.721265 0.000000 10 H 3.399337 5.310382 4.625977 2.493886 0.000000 11 H 2.143412 4.625990 5.310379 4.307548 2.467291 12 H 1.089209 2.721283 4.602761 4.999615 4.307547 13 H 3.423601 1.087650 2.707544 4.962244 6.019331 14 H 4.244311 2.707483 1.087636 3.670486 5.543409 15 S 3.864128 2.252586 2.252918 4.367985 5.658014 16 O 3.946716 3.130622 3.130914 4.441435 5.358050 17 O 5.112846 3.023641 3.023935 5.500126 7.022795 18 H 2.720816 1.084737 3.815796 5.529847 5.907699 19 H 4.593804 3.815774 1.084730 2.510449 4.787540 11 12 13 14 15 11 H 0.000000 12 H 2.493884 0.000000 13 H 5.543362 3.670415 0.000000 14 H 6.019327 4.962203 2.230462 0.000000 15 S 5.657956 4.367770 2.506360 2.506465 0.000000 16 O 5.357998 4.441212 3.721412 3.721491 1.432800 17 O 7.022734 5.499916 2.804549 2.804655 1.432536 18 H 4.787528 2.510446 1.792859 3.747630 2.868777 19 H 5.907721 5.529854 3.747680 1.792857 2.869167 16 17 18 19 16 O 0.000000 17 O 2.543490 0.000000 18 H 3.513045 3.500881 0.000000 19 H 3.513434 3.501252 4.855754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662989 0.7078733 0.6601576 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 338.8004131136 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.246830625701E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004654031 0.003722435 0.003775869 2 6 0.004652504 -0.003725553 0.003776476 3 6 -0.002412372 -0.000908569 -0.002885196 4 6 0.001249739 -0.002832077 -0.000107647 5 6 0.001249748 0.002831758 -0.000104839 6 6 -0.002411045 0.000908771 -0.002884967 7 6 -0.018859872 0.012195065 0.016057107 8 6 -0.018864312 -0.012201406 0.016055392 9 1 -0.000104763 -0.000098939 -0.000068414 10 1 -0.000100940 0.000058368 0.000024232 11 1 -0.000101141 -0.000058322 0.000024805 12 1 -0.000104688 0.000098902 -0.000068175 13 1 0.001601659 -0.000977299 -0.001203617 14 1 0.001602026 0.000976985 -0.001204239 15 16 0.027753811 0.000011586 -0.029887379 16 8 -0.001497180 0.000000231 -0.006940642 17 8 0.004044496 -0.000000861 0.002483623 18 1 -0.001175186 0.001011795 0.001578367 19 1 -0.001176515 -0.001012871 0.001579244 ------------------------------------------------------------------- Cartesian Forces: Max 0.029887379 RMS 0.007756972 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 = 0.000002986 at pt 13 Maximum DWI gradient std dev = 0.007488347 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # 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 0.715037 -0.714580 -0.653215 2 6 0 0.715134 0.714826 -0.653040 3 6 0 1.837552 1.410042 -0.087864 4 6 0 2.900090 0.715003 0.425706 5 6 0 2.900009 -0.715341 0.425482 6 6 0 1.837369 -1.410097 -0.088263 7 6 0 -0.508213 -1.368925 -0.950422 8 6 0 -0.507981 1.369419 -0.950144 9 1 0 1.823115 2.498967 -0.082860 10 1 0 3.759699 1.233902 0.848044 11 1 0 3.759571 -1.234471 0.847630 12 1 0 1.822798 -2.499022 -0.083572 13 1 0 -1.076981 -1.123184 -1.845111 14 1 0 -1.076886 1.123904 -1.844790 15 16 0 -1.728092 -0.000043 0.308114 16 8 0 -1.383339 -0.000277 1.701049 17 8 0 -3.071734 0.000069 -0.193304 18 1 0 -0.615640 -2.418981 -0.699123 19 1 0 -0.615306 2.419412 -0.698572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429407 0.000000 3 C 2.468538 1.436166 0.000000 4 C 2.825286 2.436745 1.369605 0.000000 5 C 2.436738 2.825291 2.430965 1.430344 0.000000 6 C 1.436157 2.468539 2.820139 2.430965 1.369607 7 C 1.418746 2.434550 3.737550 4.225283 3.733130 8 C 2.434541 1.418722 2.499341 3.733118 4.225277 9 H 3.446742 2.176209 1.089032 2.145003 3.427810 10 H 3.914120 3.433959 2.145133 1.089290 2.171906 11 H 3.433950 3.914124 3.400405 2.171907 1.089290 12 H 2.176204 3.446743 3.909094 3.427810 2.145003 13 H 2.190639 2.830369 4.242600 4.934839 4.597649 14 H 2.830346 2.190650 3.415057 4.597683 4.934840 15 S 2.720955 2.721067 3.854732 4.684570 4.684522 16 O 3.233569 3.233681 3.945041 4.526134 4.526086 17 O 3.880963 3.881057 5.108839 6.046237 6.046191 18 H 2.162820 3.404972 4.588377 4.842257 4.065330 19 H 3.404963 2.162812 2.721821 4.065344 4.842274 6 7 8 9 10 6 C 0.000000 7 C 2.499354 0.000000 8 C 3.737542 2.738344 0.000000 9 H 3.909094 4.598733 2.731679 0.000000 10 H 3.400405 5.312652 4.633027 2.493457 0.000000 11 H 2.145134 4.633039 5.312649 4.307462 2.468374 12 H 1.089033 2.731696 4.598730 4.997989 4.307461 13 H 3.415007 1.088280 2.708836 4.963473 6.016844 14 H 4.242574 2.708778 1.088265 3.661312 5.536787 15 S 3.854593 2.223928 2.224255 4.359929 5.650664 16 O 3.944894 3.109556 3.109846 4.439583 5.357393 17 O 5.108708 3.003167 3.003457 5.496930 7.019632 18 H 2.721810 1.085039 3.798233 5.523904 5.906003 19 H 4.588381 3.798209 1.085031 2.516214 4.789376 11 12 13 14 15 11 H 0.000000 12 H 2.493455 0.000000 13 H 5.536738 3.661238 0.000000 14 H 6.016841 4.963431 2.247088 0.000000 15 S 5.650606 4.359718 2.514313 2.514422 0.000000 16 O 5.357339 4.439360 3.732295 3.732381 1.434965 17 O 7.019570 5.496721 2.822978 2.823089 1.434152 18 H 4.789361 2.516205 1.790311 3.751977 2.846637 19 H 5.906027 5.523909 3.752024 1.790311 2.847011 16 17 18 19 16 O 0.000000 17 O 2.537568 0.000000 18 H 3.492895 3.484259 0.000000 19 H 3.493272 3.484617 4.838393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815757 0.7094922 0.6614807 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 339.0663950649 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.651848429999E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.58D-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 0.005336420 0.003808273 0.004957340 2 6 0.005335251 -0.003811854 0.004957669 3 6 -0.002927911 -0.001033999 -0.003702050 4 6 0.001613160 -0.003530645 -0.000194011 5 6 0.001613285 0.003530272 -0.000191122 6 6 -0.002926517 0.001034399 -0.003701709 7 6 -0.023432440 0.015507023 0.020257130 8 6 -0.023438062 -0.015515159 0.020254925 9 1 -0.000119508 -0.000112785 -0.000074036 10 1 -0.000132563 0.000081181 0.000042753 11 1 -0.000132761 -0.000081136 0.000043292 12 1 -0.000119420 0.000112737 -0.000073792 13 1 0.001951508 -0.001256026 -0.001364911 14 1 0.001952062 0.001255734 -0.001365720 15 16 0.034593955 0.000013152 -0.037529786 16 8 -0.001645420 0.000000823 -0.009117473 17 8 0.005421191 -0.000000698 0.002907214 18 1 -0.001470347 0.001259317 0.001946668 19 1 -0.001471885 -0.001260609 0.001947620 ------------------------------------------------------------------- Cartesian Forces: Max 0.037529786 RMS 0.009706981 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 = 0.000005115 at pt 27 Maximum DWI gradient std dev = 0.005918376 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # 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 0.718053 -0.712506 -0.650221 2 6 0 0.718150 0.712750 -0.650046 3 6 0 1.835854 1.409471 -0.090058 4 6 0 2.901045 0.712940 0.425567 5 6 0 2.900964 -0.713278 0.425345 6 6 0 1.835672 -1.409527 -0.090456 7 6 0 -0.521903 -1.359796 -0.938396 8 6 0 -0.521674 1.360285 -0.938119 9 1 0 1.822355 2.498240 -0.083345 10 1 0 3.758763 1.234492 0.848366 11 1 0 3.758633 -1.235061 0.847955 12 1 0 1.822038 -2.498296 -0.084056 13 1 0 -1.064166 -1.131782 -1.855008 14 1 0 -1.064068 1.132499 -1.854693 15 16 0 -1.720472 -0.000040 0.299814 16 8 0 -1.384009 -0.000276 1.696916 17 8 0 -3.069262 0.000069 -0.192069 18 1 0 -0.625978 -2.410223 -0.685471 19 1 0 -0.625655 2.410645 -0.684913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425256 0.000000 3 C 2.462935 1.431178 0.000000 4 C 2.820403 2.433511 1.373192 0.000000 5 C 2.433504 2.820408 2.430260 1.426217 0.000000 6 C 1.431170 2.462936 2.818998 2.430260 1.373194 7 C 1.428118 2.432349 3.734640 4.227671 3.740828 8 C 2.432338 1.428093 2.505907 3.740816 4.227665 9 H 3.442343 2.174487 1.088873 2.147059 3.425786 10 H 3.909281 3.429691 2.146819 1.089245 2.169924 11 H 3.429683 3.909286 3.401543 2.169925 1.089244 12 H 2.174482 3.442344 3.907797 3.425786 2.147059 13 H 2.191714 2.833881 4.240653 4.932233 4.593192 14 H 2.833858 2.191726 3.405907 4.593228 4.932235 15 S 2.712301 2.712412 3.845280 4.677881 4.677835 16 O 3.230323 3.230435 3.943119 4.526223 4.526175 17 O 3.880905 3.880998 5.104605 6.044355 6.044309 18 H 2.165619 3.400132 4.583143 4.840294 4.068520 19 H 3.400121 2.165611 2.723092 4.068536 4.840311 6 7 8 9 10 6 C 0.000000 7 C 2.505920 0.000000 8 C 3.734631 2.720080 0.000000 9 H 3.907796 4.594682 2.742271 0.000000 10 H 3.401544 5.314786 4.639988 2.492954 0.000000 11 H 2.146820 4.640000 5.314782 4.307439 2.469553 12 H 1.088874 2.742287 4.594677 4.996537 4.307438 13 H 3.405855 1.089136 2.710236 4.964660 6.013994 14 H 4.240627 2.710181 1.089121 3.651624 5.529613 15 S 3.845143 2.195146 2.195467 4.351992 5.643314 16 O 3.942973 3.088104 3.088391 4.437644 5.356565 17 O 5.104475 2.982495 2.982781 5.493687 7.016283 18 H 2.723078 1.085449 3.780402 5.518143 5.904452 19 H 4.583145 3.780376 1.085441 2.522362 4.791388 11 12 13 14 15 11 H 0.000000 12 H 2.492952 0.000000 13 H 5.529564 3.651549 0.000000 14 H 6.013992 4.964619 2.264281 0.000000 15 S 5.643255 4.351783 2.520879 2.520994 0.000000 16 O 5.356510 4.437421 3.741493 3.741587 1.437046 17 O 7.016221 5.493479 2.840222 2.840339 1.435683 18 H 4.791369 2.522348 1.787243 3.756313 2.824480 19 H 5.904476 5.518146 3.756354 1.787245 2.824838 16 17 18 19 16 O 0.000000 17 O 2.531471 0.000000 18 H 3.472495 3.467361 0.000000 19 H 3.472859 3.467706 4.820868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971276 0.7111553 0.6628024 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 339.3414915084 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113571784159E-01 A.U. after 15 cycles NFock= 14 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-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 0.005334572 0.003361688 0.005970333 2 6 0.005333746 -0.003365589 0.005970577 3 6 -0.003197098 -0.001029836 -0.004305101 4 6 0.001874649 -0.003932809 -0.000339947 5 6 0.001874858 0.003932400 -0.000337041 6 6 -0.003195659 0.001030356 -0.004304632 7 6 -0.026661700 0.018193007 0.023648718 8 6 -0.026668973 -0.018203279 0.023646679 9 1 -0.000120383 -0.000113067 -0.000077429 10 1 -0.000156548 0.000101749 0.000056788 11 1 -0.000156744 -0.000101703 0.000057291 12 1 -0.000120282 0.000113004 -0.000077183 13 1 0.002147058 -0.001457421 -0.001319260 14 1 0.002147826 0.001457171 -0.001320176 15 16 0.039896356 0.000014808 -0.043713733 16 8 -0.001607754 0.000001471 -0.011206850 17 8 0.006743384 -0.000000442 0.003125617 18 1 -0.001732792 0.001464925 0.002262171 19 1 -0.001734517 -0.001466434 0.002263178 ------------------------------------------------------------------- Cartesian Forces: Max 0.043713733 RMS 0.011219628 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698487 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # 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 0.720592 -0.710975 -0.647098 2 6 0 0.720689 0.711217 -0.646923 3 6 0 1.834261 1.408992 -0.092258 4 6 0 2.902000 0.710972 0.425358 5 6 0 2.901919 -0.711310 0.425137 6 6 0 1.834080 -1.409047 -0.092656 7 6 0 -0.535392 -1.350483 -0.926197 8 6 0 -0.535167 1.350966 -0.925921 9 1 0 1.821699 2.497621 -0.083802 10 1 0 3.757811 1.235126 0.848715 11 1 0 3.757681 -1.235694 0.848307 12 1 0 1.821383 -2.497677 -0.084511 13 1 0 -1.051949 -1.140438 -1.862983 14 1 0 -1.051846 1.141154 -1.862674 15 16 0 -1.712830 -0.000037 0.291398 16 8 0 -1.384564 -0.000276 1.692482 17 8 0 -3.066587 0.000069 -0.190920 18 1 0 -0.636635 -2.401315 -0.671583 19 1 0 -0.636323 2.401727 -0.671019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422192 0.000000 3 C 2.458122 1.426389 0.000000 4 C 2.816139 2.430619 1.376671 0.000000 5 C 2.430612 2.816143 2.429665 1.422282 0.000000 6 C 1.426382 2.458123 2.818038 2.429665 1.376673 7 C 1.436789 2.430296 3.731677 4.229889 3.748300 8 C 2.430283 1.436765 2.512479 3.748288 4.229882 9 H 3.438724 2.172687 1.088734 2.149048 3.423906 10 H 3.905056 3.425715 2.148419 1.089211 2.168083 11 H 3.425708 3.905060 3.402729 2.168083 1.089210 12 H 2.172682 3.438726 3.906697 3.423906 2.149048 13 H 2.191967 2.837194 4.238545 4.929294 4.588324 14 H 2.837172 2.191980 3.396428 4.588360 4.929296 15 S 2.703285 2.703394 3.835936 4.671203 4.671157 16 O 3.226517 3.226627 3.941087 4.526158 4.526110 17 O 3.880259 3.880352 5.100305 6.042286 6.042240 18 H 2.167929 3.395702 4.578142 4.838549 4.071889 19 H 3.395689 2.167922 2.724752 4.071907 4.838566 6 7 8 9 10 6 C 0.000000 7 C 2.512492 0.000000 8 C 3.731666 2.701450 0.000000 9 H 3.906697 4.590578 2.752962 0.000000 10 H 3.402730 5.316698 4.646763 2.492390 0.000000 11 H 2.148419 4.646774 5.316694 4.307492 2.470820 12 H 1.088735 2.752976 4.590572 4.995298 4.307491 13 H 3.396376 1.090192 2.711502 4.965763 6.010857 14 H 4.238520 2.711452 1.090177 3.641655 5.522070 15 S 3.835801 2.166242 2.166556 4.344187 5.635968 16 O 3.940941 3.066208 3.066491 4.435628 5.355575 17 O 5.100176 2.961684 2.961966 5.490409 7.012747 18 H 2.724736 1.085968 3.762260 5.512573 5.903064 19 H 4.578143 3.762231 1.085958 2.529010 4.793638 11 12 13 14 15 11 H 0.000000 12 H 2.492388 0.000000 13 H 5.522020 3.641579 0.000000 14 H 6.010854 4.965722 2.281591 0.000000 15 S 5.635910 4.343981 2.525596 2.525716 0.000000 16 O 5.355518 4.435404 3.748591 3.748693 1.439025 17 O 7.012684 5.490201 2.855752 2.855875 1.437112 18 H 4.793615 2.528990 1.783741 3.760344 2.802082 19 H 5.903088 5.512574 3.760380 1.783745 2.802425 16 17 18 19 16 O 0.000000 17 O 2.525155 0.000000 18 H 3.451548 3.449978 0.000000 19 H 3.451901 3.450311 4.803042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130233 0.7128801 0.6641286 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 339.6285092783 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.167658009699E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004756918 0.002623012 0.006793346 2 6 0.004756323 -0.002627153 0.006793613 3 6 -0.003237752 -0.000912942 -0.004674382 4 6 0.002021409 -0.004040602 -0.000542556 5 6 0.002021618 0.004040230 -0.000539715 6 6 -0.003236289 0.000913458 -0.004673814 7 6 -0.028551243 0.020149991 0.026177666 8 6 -0.028560427 -0.020162597 0.026176368 9 1 -0.000109462 -0.000101963 -0.000081559 10 1 -0.000171398 0.000118046 0.000063362 11 1 -0.000171565 -0.000118011 0.000063844 12 1 -0.000109352 0.000101912 -0.000081317 13 1 0.002183998 -0.001573676 -0.001109450 14 1 0.002184928 0.001573427 -0.001110396 15 16 0.043597755 0.000016600 -0.048333088 16 8 -0.001402200 0.000002112 -0.013118020 17 8 0.007933946 -0.000000145 0.003147858 18 1 -0.001952659 0.001621819 0.002523579 19 1 -0.001954548 -0.001623517 0.002524663 ------------------------------------------------------------------- Cartesian Forces: Max 0.048333088 RMS 0.012282830 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 = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791593 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # 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 0.722602 -0.709919 -0.643840 2 6 0 0.722698 0.710159 -0.643664 3 6 0 1.832794 1.408615 -0.094437 4 6 0 2.902937 0.709139 0.425059 5 6 0 2.902856 -0.709477 0.424839 6 6 0 1.832613 -1.408670 -0.094835 7 6 0 -0.548616 -1.341029 -0.913808 8 6 0 -0.548395 1.341506 -0.913533 9 1 0 1.821164 2.497120 -0.084261 10 1 0 3.756864 1.235794 0.849054 11 1 0 3.756732 -1.236362 0.848649 12 1 0 1.820848 -2.497177 -0.084968 13 1 0 -1.040618 -1.149003 -1.868915 14 1 0 -1.040510 1.149718 -1.868611 15 16 0 -1.705167 -0.000034 0.282853 16 8 0 -1.384989 -0.000275 1.687712 17 8 0 -3.063703 0.000069 -0.189867 18 1 0 -0.647679 -2.392246 -0.657303 19 1 0 -0.647378 2.392649 -0.656733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420077 0.000000 3 C 2.454089 1.421901 0.000000 4 C 2.812495 2.428088 1.379982 0.000000 5 C 2.428082 2.812500 2.429197 1.418616 0.000000 6 C 1.421894 2.454090 2.817285 2.429197 1.379983 7 C 1.444707 2.428289 3.728675 4.231899 3.755462 8 C 2.428273 1.444682 2.519024 3.755451 4.231892 9 H 3.435850 2.170896 1.088615 2.150934 3.422208 10 H 3.901445 3.422085 2.149905 1.089187 2.166418 11 H 3.422077 3.901449 3.403947 2.166419 1.089187 12 H 2.170893 3.435852 3.905822 3.422208 2.150934 13 H 2.191472 2.840247 4.236351 4.926117 4.583173 14 H 2.840225 2.191486 3.386826 4.583209 4.926120 15 S 2.693837 2.693944 3.826722 4.664522 4.664477 16 O 3.222060 3.222170 3.938928 4.525911 4.525862 17 O 3.878954 3.879046 5.095958 6.040009 6.039963 18 H 2.169811 3.391613 4.573413 4.837042 4.075419 19 H 3.391598 2.169804 2.726857 4.075440 4.837059 6 7 8 9 10 6 C 0.000000 7 C 2.519036 0.000000 8 C 3.728663 2.682534 0.000000 9 H 3.905822 4.586436 2.763684 0.000000 10 H 3.403948 5.318351 4.653294 2.491778 0.000000 11 H 2.149905 4.653304 5.318347 4.307625 2.472155 12 H 1.088615 2.763696 4.586428 4.994298 4.307624 13 H 3.386774 1.091407 2.712503 4.966790 6.007532 14 H 4.236326 2.712458 1.091391 3.631608 5.514337 15 S 3.826589 2.137259 2.137566 4.336538 5.628644 16 O 3.938783 3.043854 3.044132 4.433541 5.354424 17 O 5.095830 2.940799 2.941075 5.487107 7.009031 18 H 2.726837 1.086585 3.743850 5.507220 5.901846 19 H 4.573413 3.743820 1.086575 2.536205 4.796150 11 12 13 14 15 11 H 0.000000 12 H 2.491775 0.000000 13 H 5.514287 3.631533 0.000000 14 H 6.007530 4.966749 2.298721 0.000000 15 S 5.628585 4.336335 2.528213 2.528339 0.000000 16 O 5.354366 4.433318 3.753367 3.753477 1.440883 17 O 7.008967 5.486901 2.869223 2.869353 1.438432 18 H 4.796124 2.536179 1.779904 3.763920 2.779362 19 H 5.901871 5.507218 3.763950 1.779910 2.779689 16 17 18 19 16 O 0.000000 17 O 2.518608 0.000000 18 H 3.429905 3.432031 0.000000 19 H 3.430244 3.432351 4.784895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292941 0.7146761 0.6654611 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 339.9287856212 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.225417230272E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003803886 0.001817682 0.007451701 2 6 0.003803339 -0.001821983 0.007452095 3 6 -0.003112637 -0.000715744 -0.004837956 4 6 0.002064973 -0.003915027 -0.000790879 5 6 0.002065195 0.003914710 -0.000788133 6 6 -0.003111151 0.000716223 -0.004837292 7 6 -0.029305011 0.021366577 0.027901362 8 6 -0.029316171 -0.021381588 0.027901297 9 1 -0.000090499 -0.000083064 -0.000088460 10 1 -0.000177231 0.000129081 0.000061387 11 1 -0.000177390 -0.000129042 0.000061839 12 1 -0.000090379 0.000083001 -0.000088223 13 1 0.002087392 -0.001617406 -0.000798203 14 1 0.002088426 0.001617151 -0.000799057 15 16 0.045825685 0.000018334 -0.051466862 16 8 -0.001055137 0.000002761 -0.014791924 17 8 0.008944208 0.000000216 0.002991510 18 1 -0.002122742 0.001727666 0.002732336 19 1 -0.002124757 -0.001729548 0.002733460 ------------------------------------------------------------------- Cartesian Forces: Max 0.051466862 RMS 0.012941259 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170525 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # 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 0.724070 -0.709252 -0.640429 2 6 0 0.724166 0.709490 -0.640254 3 6 0 1.831456 1.408349 -0.096579 4 6 0 2.903842 0.707462 0.424652 5 6 0 2.903762 -0.707800 0.424433 6 6 0 1.831275 -1.408404 -0.096977 7 6 0 -0.561533 -1.331496 -0.901228 8 6 0 -0.561318 1.331966 -0.900952 9 1 0 1.820755 2.496746 -0.084751 10 1 0 3.755938 1.236483 0.849350 11 1 0 3.755806 -1.237051 0.848947 12 1 0 1.820440 -2.496803 -0.085457 13 1 0 -1.030384 -1.157397 -1.872797 14 1 0 -1.030270 1.158111 -1.872498 15 16 0 -1.697493 -0.000031 0.274181 16 8 0 -1.385265 -0.000274 1.682588 17 8 0 -3.060612 0.000069 -0.188927 18 1 0 -0.659118 -2.383042 -0.642526 19 1 0 -0.658827 2.383434 -0.641951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418742 0.000000 3 C 2.450777 1.417772 0.000000 4 C 2.809428 2.425906 1.383090 0.000000 5 C 2.425900 2.809432 2.428864 1.415262 0.000000 6 C 1.417765 2.450779 2.816753 2.428865 1.383091 7 C 1.451888 2.426263 3.725668 4.233690 3.762266 8 C 2.426244 1.451864 2.525513 3.762256 4.233683 9 H 3.433646 2.169188 1.088514 2.152698 3.420715 10 H 3.898404 3.418813 2.151267 1.089174 2.164947 11 H 3.418807 3.898408 3.405185 2.164947 1.089173 12 H 2.169185 3.433647 3.905184 3.420714 2.152698 13 H 2.190359 2.843040 4.234162 4.922815 4.577871 14 H 2.843017 2.190373 3.377274 4.577906 4.922817 15 S 2.683929 2.684035 3.817654 4.657841 4.657796 16 O 3.216885 3.216995 3.936616 4.525454 4.525406 17 O 3.876958 3.877050 5.091572 6.037516 6.037470 18 H 2.171355 3.387806 4.568989 4.835780 4.079086 19 H 3.387788 2.171350 2.729419 4.079110 4.835797 6 7 8 9 10 6 C 0.000000 7 C 2.525523 0.000000 8 C 3.725655 2.663461 0.000000 9 H 3.905184 4.582289 2.774378 0.000000 10 H 3.405186 5.319737 4.659547 2.491132 0.000000 11 H 2.151267 4.659555 5.319732 4.307837 2.473534 12 H 1.088514 2.774387 4.582279 4.993550 4.307835 13 H 3.377223 1.092739 2.713196 4.967783 6.004134 14 H 4.234137 2.713157 1.092723 3.621648 5.506577 15 S 3.817523 2.108267 2.108565 4.329065 5.621361 16 O 3.936472 3.021058 3.021329 4.431384 5.353113 17 O 5.091445 2.919903 2.920171 5.483794 7.005147 18 H 2.729396 1.087289 3.725269 5.502110 5.900794 19 H 4.568987 3.725237 1.087279 2.543941 4.798918 11 12 13 14 15 11 H 0.000000 12 H 2.491130 0.000000 13 H 5.506528 3.621573 0.000000 14 H 6.004131 4.967742 2.315508 0.000000 15 S 5.621303 4.328865 2.528645 2.528776 0.000000 16 O 5.353054 4.431161 3.755747 3.755864 1.442601 17 O 7.005084 5.483589 2.880447 2.880583 1.439639 18 H 4.798889 2.543909 1.775840 3.767008 2.756323 19 H 5.900819 5.502106 3.767031 1.775847 2.756634 16 17 18 19 16 O 0.000000 17 O 2.511843 0.000000 18 H 3.407496 3.413524 0.000000 19 H 3.407823 3.413830 4.766476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459477 0.7165480 0.6667996 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 340.2427325155 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.285121272963E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002662389 0.001088305 0.007979922 2 6 0.002661713 -0.001092747 0.007980516 3 6 -0.002887856 -0.000472678 -0.004837406 4 6 0.002024325 -0.003628356 -0.001072538 5 6 0.002024559 0.003628126 -0.001069909 6 6 -0.002886333 0.000473078 -0.004836657 7 6 -0.029154427 0.021871064 0.028904247 8 6 -0.029167499 -0.021888427 0.028905803 9 1 -0.000067313 -0.000059806 -0.000099271 10 1 -0.000175203 0.000134508 0.000050648 11 1 -0.000175351 -0.000134461 0.000051073 12 1 -0.000067181 0.000059734 -0.000099044 13 1 0.001892405 -0.001608416 -0.000442113 14 1 0.001893453 0.001608119 -0.000442783 15 16 0.046749267 0.000019972 -0.053240699 16 8 -0.000592299 0.000003400 -0.016188617 17 8 0.009744772 0.000000625 0.002673770 18 1 -0.002238659 0.001782815 0.002890954 19 1 -0.002240762 -0.001784857 0.002892105 ------------------------------------------------------------------- Cartesian Forces: Max 0.053240699 RMS 0.013248243 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670209 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # 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 0.725004 -0.708888 -0.636841 2 6 0 0.725100 0.709124 -0.636665 3 6 0 1.830241 1.408196 -0.098674 4 6 0 2.904708 0.705949 0.424119 5 6 0 2.904627 -0.706287 0.423902 6 6 0 1.830062 -1.408251 -0.099071 7 6 0 -0.574118 -1.321962 -0.888457 8 6 0 -0.573909 1.322423 -0.888180 9 1 0 1.820472 2.496500 -0.085305 10 1 0 3.755047 1.237181 0.849565 11 1 0 3.754914 -1.237749 0.849165 12 1 0 1.820158 -2.496557 -0.086010 13 1 0 -1.021385 -1.165603 -1.874700 14 1 0 -1.021266 1.166315 -1.874404 15 16 0 -1.689827 -0.000027 0.265390 16 8 0 -1.385371 -0.000273 1.677096 17 8 0 -3.057319 0.000069 -0.188123 18 1 0 -0.670921 -2.373747 -0.627171 19 1 0 -0.670642 2.374128 -0.626589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418013 0.000000 3 C 2.448105 1.414028 0.000000 4 C 2.806868 2.424039 1.385980 0.000000 5 C 2.424033 2.806872 2.428668 1.412236 0.000000 6 C 1.414022 2.448107 2.816447 2.428669 1.385981 7 C 1.458386 2.424186 3.722696 4.235269 3.768688 8 C 2.424165 1.458362 2.531920 3.768680 4.235261 9 H 3.432019 2.167614 1.088430 2.154334 3.419434 10 H 3.895863 3.415890 2.152506 1.089169 2.163671 11 H 3.415884 3.895867 3.406434 2.163672 1.089169 12 H 2.167611 3.432021 3.904787 3.419433 2.154333 13 H 2.188780 2.845618 4.232078 4.919500 4.572539 14 H 2.845595 2.188793 3.367910 4.572572 4.919500 15 S 2.673558 2.673662 3.808742 4.651166 4.651122 16 O 3.210938 3.211047 3.934121 4.524763 4.524714 17 O 3.874266 3.874357 5.087148 6.034805 6.034759 18 H 2.172661 3.384237 4.564890 4.834755 4.082857 19 H 3.384216 2.172655 2.732423 4.082883 4.834773 6 7 8 9 10 6 C 0.000000 7 C 2.531928 0.000000 8 C 3.722681 2.644385 0.000000 9 H 3.904787 4.578184 2.784982 0.000000 10 H 3.406434 5.320865 4.665500 2.490471 0.000000 11 H 2.152505 4.665506 5.320861 4.308122 2.474930 12 H 1.088430 2.784987 4.578171 4.993057 4.308121 13 H 3.367860 1.094153 2.713619 4.968811 6.000775 14 H 4.232052 2.713587 1.094137 3.611889 5.498927 15 S 3.808614 2.079345 2.079632 4.321786 5.614143 16 O 3.933978 2.997841 2.998105 4.429149 5.351636 17 O 5.087022 2.899055 2.899315 5.480473 7.001113 18 H 2.732396 1.088068 3.706644 5.497269 5.899894 19 H 4.564886 3.706612 1.088058 2.552178 4.801916 11 12 13 14 15 11 H 0.000000 12 H 2.490468 0.000000 13 H 5.498880 3.611816 0.000000 14 H 6.000771 4.968770 2.331918 0.000000 15 S 5.614085 4.321590 2.526928 2.527062 0.000000 16 O 5.351575 4.428928 3.755760 3.755882 1.444163 17 O 7.001049 5.480270 2.889353 2.889496 1.440732 18 H 4.801883 2.552139 1.771656 3.769664 2.733016 19 H 5.899919 5.497262 3.769681 1.771664 2.733309 16 17 18 19 16 O 0.000000 17 O 2.504885 0.000000 18 H 3.384297 3.394504 0.000000 19 H 3.384610 3.394796 4.747875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629753 0.7184984 0.6681425 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 340.5701986789 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.345315828703E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001471928 0.000499881 0.008405716 2 6 0.001470951 -0.000504491 0.008406567 3 6 -0.002615954 -0.000213448 -0.004711575 4 6 0.001918016 -0.003243502 -0.001376389 5 6 0.001918246 0.003243405 -0.001373878 6 6 -0.002614364 0.000213715 -0.004710765 7 6 -0.028293548 0.021705552 0.029263793 8 6 -0.028308403 -0.021725115 0.029267261 9 1 -0.000043078 -0.000035026 -0.000114430 10 1 -0.000166661 0.000134488 0.000031336 11 1 -0.000166784 -0.000134436 0.000031745 12 1 -0.000042933 0.000034958 -0.000114213 13 1 0.001634189 -0.001566614 -0.000084033 14 1 0.001635161 0.001566233 -0.000084458 15 16 0.046521202 0.000021512 -0.053773887 16 8 -0.000036946 0.000004002 -0.017278935 17 8 0.010318134 0.000001060 0.002210188 18 1 -0.002298500 0.001789113 0.003002388 19 1 -0.002300656 -0.001791287 0.003003567 ------------------------------------------------------------------- Cartesian Forces: Max 0.053773887 RMS 0.013249048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284155 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # 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 0.725425 -0.708752 -0.633039 2 6 0 0.725520 0.708986 -0.632862 3 6 0 1.829138 1.408156 -0.100717 4 6 0 2.905525 0.704601 0.423442 5 6 0 2.905444 -0.704939 0.423226 6 6 0 1.828959 -1.408211 -0.101114 7 6 0 -0.586352 -1.312515 -0.875498 8 6 0 -0.586150 1.312967 -0.875219 9 1 0 1.820310 2.496379 -0.085958 10 1 0 3.754205 1.237875 0.849659 11 1 0 3.754071 -1.238442 0.849261 12 1 0 1.819996 -2.496437 -0.086662 13 1 0 -1.013696 -1.173660 -1.874737 14 1 0 -1.013572 1.174369 -1.874443 15 16 0 -1.682187 -0.000024 0.256493 16 8 0 -1.385282 -0.000271 1.671225 17 8 0 -3.053833 0.000070 -0.187484 18 1 0 -0.683042 -2.364419 -0.611155 19 1 0 -0.682774 2.364789 -0.610567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417739 0.000000 3 C 2.445986 1.410670 0.000000 4 C 2.804738 2.422441 1.388647 0.000000 5 C 2.422435 2.804742 2.428605 1.409540 0.000000 6 C 1.410664 2.445988 2.816367 2.428606 1.388648 7 C 1.464266 2.422054 3.719802 4.236650 3.774715 8 C 2.422030 1.464243 2.538214 3.774709 4.236642 9 H 3.430880 2.166204 1.088359 2.155841 3.418366 10 H 3.893746 3.413286 2.153623 1.089174 2.162584 11 H 3.413280 3.893750 3.407684 2.162584 1.089173 12 H 2.166202 3.430882 3.904629 3.418365 2.155840 13 H 2.186891 2.848066 4.230203 4.916277 4.567273 14 H 2.848042 2.186903 3.358833 4.567305 4.916276 15 S 2.662735 2.662837 3.799996 4.644509 4.644466 16 O 3.204163 3.204271 3.931404 4.523807 4.523759 17 O 3.870883 3.870973 5.082680 6.031877 6.031831 18 H 2.173820 3.380879 4.561131 4.833952 4.086692 19 H 3.380856 2.173815 2.735835 4.086721 4.833970 6 7 8 9 10 6 C 0.000000 7 C 2.538219 0.000000 8 C 3.719785 2.625482 0.000000 9 H 3.904629 4.574174 2.795433 0.000000 10 H 3.407684 5.321756 4.671137 2.489811 0.000000 11 H 2.153623 4.671141 5.321752 4.308475 2.476317 12 H 1.088359 2.795433 4.574158 4.992816 4.308474 13 H 3.358785 1.095619 2.713880 4.969960 5.997558 14 H 4.230177 2.713853 1.095603 3.602398 5.491490 15 S 3.799871 2.050583 2.050857 4.314717 5.607013 16 O 3.931262 2.974235 2.974490 4.426825 5.349982 17 O 5.082555 2.878316 2.878565 5.477147 6.996942 18 H 2.735805 1.088912 3.688129 5.492719 5.899124 19 H 4.561126 3.688096 1.088901 2.560851 4.805099 11 12 13 14 15 11 H 0.000000 12 H 2.489809 0.000000 13 H 5.491444 3.602327 0.000000 14 H 5.997553 4.969918 2.348029 0.000000 15 S 5.606956 4.314525 2.523181 2.523318 0.000000 16 O 5.349920 4.426604 3.753500 3.753626 1.445551 17 O 6.996878 5.476944 2.895966 2.896113 1.441710 18 H 4.805061 2.560805 1.767450 3.772025 2.709515 19 H 5.899149 5.492709 3.772036 1.767458 2.709789 16 17 18 19 16 O 0.000000 17 O 2.497772 0.000000 18 H 3.360297 3.375048 0.000000 19 H 3.360596 3.375325 4.729208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803567 0.7205293 0.6694870 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 340.9106921261 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.404756599110E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326115 0.000065968 0.008746484 2 6 0.000324723 -0.000070775 0.008747668 3 6 -0.002333946 0.000039006 -0.004491862 4 6 0.001762495 -0.002809603 -0.001692714 5 6 0.001762764 0.002809644 -0.001690299 6 6 -0.002332226 -0.000038866 -0.004490989 7 6 -0.026868797 0.020914914 0.029041644 8 6 -0.026885205 -0.020936424 0.029047224 9 1 -0.000020096 -0.000010831 -0.000133817 10 1 -0.000152781 0.000129516 0.000003777 11 1 -0.000152894 -0.000129443 0.000004169 12 1 -0.000019935 0.000010751 -0.000133612 13 1 0.001343892 -0.001509303 0.000246614 14 1 0.001344710 0.001508814 0.000246490 15 16 0.045264367 0.000022808 -0.053166748 16 8 0.000589654 0.000004572 -0.018039610 17 8 0.010653677 0.000001533 0.001615255 18 1 -0.002302173 0.001749162 0.003069571 19 1 -0.002304345 -0.001751442 0.003070756 ------------------------------------------------------------------- Cartesian Forces: Max 0.053166748 RMS 0.012978608 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= -0.0000944484 Current lowest Hessian eigenvalue = 0.0004007679 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994193 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # 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 0.725353 -0.708782 -0.628978 2 6 0 0.725447 0.709013 -0.628801 3 6 0 1.828126 1.408225 -0.102707 4 6 0 2.906288 0.703414 0.422597 5 6 0 2.906208 -0.703752 0.422382 6 6 0 1.827948 -1.408280 -0.103103 7 6 0 -0.598219 -1.303257 -0.862352 8 6 0 -0.598025 1.303699 -0.862070 9 1 0 1.820259 2.496380 -0.086748 10 1 0 3.753422 1.238552 0.849584 11 1 0 3.753288 -1.239119 0.849188 12 1 0 1.819947 -2.496438 -0.087451 13 1 0 -1.007338 -1.181665 -1.873039 14 1 0 -1.007211 1.182372 -1.872745 15 16 0 -1.674599 -0.000020 0.247507 16 8 0 -1.384966 -0.000270 1.664965 17 8 0 -3.050161 0.000070 -0.187050 18 1 0 -0.695421 -2.355127 -0.594377 19 1 0 -0.695164 2.355484 -0.593783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417795 0.000000 3 C 2.444338 1.407684 0.000000 4 C 2.802961 2.421062 1.391092 0.000000 5 C 2.421056 2.802965 2.428668 1.407166 0.000000 6 C 1.407679 2.444340 2.816505 2.428668 1.391092 7 C 1.469594 2.419891 3.717035 4.237853 3.780338 8 C 2.419864 1.469573 2.544360 3.780334 4.237845 9 H 3.430145 2.164975 1.088300 2.157225 3.417506 10 H 3.891974 3.410963 2.154626 1.089186 2.161671 11 H 3.410957 3.891978 3.408927 2.161671 1.089186 12 H 2.164972 3.430147 3.904702 3.417505 2.157224 13 H 2.184839 2.850498 4.228648 4.913241 4.562149 14 H 2.850473 2.184850 3.350102 4.562179 4.913239 15 S 2.651478 2.651578 3.791423 4.637888 4.637846 16 O 3.196500 3.196606 3.928420 4.522556 4.522507 17 O 3.866817 3.866906 5.078160 6.028736 6.028690 18 H 2.174913 3.377722 4.557724 4.833345 4.090546 19 H 3.377696 2.174909 2.739608 4.090577 4.833363 6 7 8 9 10 6 C 0.000000 7 C 2.544362 0.000000 8 C 3.717016 2.606957 0.000000 9 H 3.904702 4.570322 2.805657 0.000000 10 H 3.408927 5.322434 4.676441 2.489171 0.000000 11 H 2.154625 4.676441 5.322430 4.308889 2.477671 12 H 1.088300 2.805651 4.570303 4.992818 4.308888 13 H 3.350056 1.097110 2.714154 4.971333 5.994578 14 H 4.228621 2.714133 1.097095 3.593187 5.484329 15 S 3.791301 2.022080 2.022339 4.307873 5.599998 16 O 3.928279 2.950267 2.950511 4.424390 5.348136 17 O 5.078036 2.857746 2.857984 5.473812 6.992653 18 H 2.739573 1.089812 3.669899 5.488484 5.898454 19 H 4.557717 3.669866 1.089801 2.569881 4.808406 11 12 13 14 15 11 H 0.000000 12 H 2.489168 0.000000 13 H 5.484285 3.593117 0.000000 14 H 5.994572 4.971292 2.364037 0.000000 15 S 5.599942 4.307685 2.517586 2.517722 0.000000 16 O 5.348074 4.424170 3.749102 3.749231 1.446746 17 O 6.992589 5.473612 2.900376 2.900526 1.442571 18 H 4.808365 2.569828 1.763315 3.774300 2.685906 19 H 5.898480 5.488470 3.774304 1.763324 2.686161 16 17 18 19 16 O 0.000000 17 O 2.490549 0.000000 18 H 3.335484 3.355246 0.000000 19 H 3.335767 3.355505 4.710611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980615 0.7226430 0.6708297 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 341.2634837155 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.462352680698E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716217 -0.000227374 0.009010079 2 6 -0.000718129 0.000222313 0.009011632 3 6 -0.002065570 0.000268250 -0.004201779 4 6 0.001572374 -0.002362963 -0.002012875 5 6 0.001572676 0.002363188 -0.002010538 6 6 -0.002063660 -0.000268294 -0.004200872 7 6 -0.024987110 0.019543792 0.028285008 8 6 -0.025004800 -0.019566900 0.028292798 9 1 0.000000187 0.000011389 -0.000156858 10 1 -0.000134528 0.000120222 -0.000031711 11 1 -0.000134611 -0.000120134 -0.000031322 12 1 0.000000369 -0.000011462 -0.000156666 13 1 0.001047533 -0.001450430 0.000531134 14 1 0.001048133 0.001449797 0.000531319 15 16 0.043075220 0.000023856 -0.051503315 16 8 0.001267201 0.000005081 -0.018450329 17 8 0.010744548 0.000002016 0.000903176 18 1 -0.002250733 0.001666026 0.003094963 19 1 -0.002252883 -0.001668372 0.003096157 ------------------------------------------------------------------- Cartesian Forces: Max 0.051503315 RMS 0.012463940 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786203 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93120 # 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 0.724804 -0.708928 -0.624602 2 6 0 0.724897 0.709157 -0.624424 3 6 0 1.827188 1.408401 -0.104646 4 6 0 2.906994 0.702379 0.421555 5 6 0 2.906914 -0.702717 0.421341 6 6 0 1.827011 -1.408455 -0.105042 7 6 0 -0.609700 -1.294309 -0.849015 8 6 0 -0.609515 1.294740 -0.848729 9 1 0 1.820312 2.496499 -0.087719 10 1 0 3.752716 1.239200 0.849281 11 1 0 3.752581 -1.239766 0.848886 12 1 0 1.820000 -2.496558 -0.088421 13 1 0 -1.002292 -1.189777 -1.869737 14 1 0 -1.002163 1.190480 -1.869441 15 16 0 -1.667093 -0.000015 0.238447 16 8 0 -1.384382 -0.000268 1.658300 17 8 0 -3.046313 0.000071 -0.186869 18 1 0 -0.707988 -2.345948 -0.576708 19 1 0 -0.707743 2.346292 -0.576107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418085 0.000000 3 C 2.443089 1.405046 0.000000 4 C 2.801461 2.419848 1.393318 0.000000 5 C 2.419842 2.801466 2.428846 1.405097 0.000000 6 C 1.405041 2.443091 2.816856 2.428846 1.393319 7 C 1.474427 2.417740 3.714451 4.238897 3.785546 8 C 2.417710 1.474407 2.550313 3.785544 4.238889 9 H 3.429743 2.163926 1.088252 2.158496 3.416845 10 H 3.890473 3.408876 2.155519 1.089206 2.160916 11 H 3.408869 3.890477 3.410154 2.160916 1.089206 12 H 2.163924 3.429746 3.904999 3.416845 2.158495 13 H 2.182760 2.853058 4.227532 4.910478 4.557209 14 H 2.853032 2.182768 3.341739 4.557238 4.910474 15 S 2.639807 2.639903 3.783033 4.631323 4.631282 16 O 3.187869 3.187973 3.925112 4.520969 4.520921 17 O 3.862074 3.862160 5.073575 6.025386 6.025341 18 H 2.176011 3.374775 4.554678 4.832900 4.094365 19 H 3.374746 2.176006 2.743682 4.094399 4.832919 6 7 8 9 10 6 C 0.000000 7 C 2.550311 0.000000 8 C 3.714430 2.589048 0.000000 9 H 3.904999 4.566700 2.815567 0.000000 10 H 3.410154 5.322926 4.681386 2.488564 0.000000 11 H 2.155518 4.681382 5.322922 4.309359 2.478967 12 H 1.088252 2.815555 4.566678 4.993057 4.309357 13 H 3.341694 1.098603 2.714692 4.973058 5.991918 14 H 4.227504 2.714677 1.098588 3.584213 5.477471 15 S 3.782915 1.993953 1.994195 4.301274 5.593129 16 O 3.924973 2.925971 2.926202 4.421820 5.346080 17 O 5.073453 2.837417 2.837642 5.470468 6.988264 18 H 2.743643 1.090760 3.652164 5.484588 5.897848 19 H 4.554668 3.652131 1.090749 2.579176 4.811764 11 12 13 14 15 11 H 0.000000 12 H 2.488561 0.000000 13 H 5.477429 3.584145 0.000000 14 H 5.991910 4.973016 2.380257 0.000000 15 S 5.593074 4.301091 2.510365 2.510499 0.000000 16 O 5.346017 4.421602 3.742722 3.742851 1.447726 17 O 6.988200 5.470270 2.902723 2.902873 1.443309 18 H 4.811718 2.579115 1.759338 3.776774 2.662285 19 H 5.897873 5.484571 3.776773 1.759346 2.662518 16 17 18 19 16 O 0.000000 17 O 2.483277 0.000000 18 H 3.309832 3.335198 0.000000 19 H 3.310099 3.335440 4.692240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160472 0.7248430 0.6721655 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 341.6276088266 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517129586881E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001619673 -0.000405685 0.009196401 2 6 -0.001622136 0.000400326 0.009198393 3 6 -0.001824719 0.000463559 -0.003858297 4 6 0.001361100 -0.001929687 -0.002328856 5 6 0.001361498 0.001930096 -0.002326558 6 6 -0.001822539 -0.000463769 -0.003857354 7 6 -0.022728481 0.017638477 0.027031711 8 6 -0.022747063 -0.017662713 0.027041681 9 1 0.000017025 0.000030517 -0.000182593 10 1 -0.000112411 0.000107411 -0.000074719 11 1 -0.000112480 -0.000107290 -0.000074333 12 1 0.000017233 -0.000030602 -0.000182413 13 1 0.000766110 -0.001400463 0.000758689 14 1 0.000766452 0.001399685 0.000759193 15 16 0.040033101 0.000024458 -0.048859493 16 8 0.001975088 0.000005534 -0.018491863 17 8 0.010585697 0.000002520 0.000088670 18 1 -0.002145855 0.001543104 0.003080280 19 1 -0.002147946 -0.001545479 0.003081461 ------------------------------------------------------------------- Cartesian Forces: Max 0.048859493 RMS 0.011727782 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652117 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17547 # 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 0.723788 -0.709155 -0.619835 2 6 0 0.723879 0.709381 -0.619656 3 6 0 1.826298 1.408680 -0.106536 4 6 0 2.907639 0.701486 0.420278 5 6 0 2.907559 -0.701824 0.420065 6 6 0 1.826122 -1.408735 -0.106931 7 6 0 -0.620764 -1.285818 -0.835482 8 6 0 -0.620588 1.286237 -0.835191 9 1 0 1.820460 2.496733 -0.088923 10 1 0 3.752104 1.239808 0.848668 11 1 0 3.751969 -1.240373 0.848276 12 1 0 1.820150 -2.496792 -0.089624 13 1 0 -0.998499 -1.198223 -1.864949 14 1 0 -0.998369 1.198921 -1.864651 15 16 0 -1.659708 -0.000011 0.229331 16 8 0 -1.383480 -0.000266 1.651212 17 8 0 -3.042296 0.000072 -0.187008 18 1 0 -0.720660 -2.336976 -0.557975 19 1 0 -0.720428 2.337304 -0.557367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418536 0.000000 3 C 2.442177 1.402725 0.000000 4 C 2.800170 2.418746 1.395333 0.000000 5 C 2.418740 2.800175 2.429128 1.403310 0.000000 6 C 1.402720 2.442179 2.817414 2.429128 1.395333 7 C 1.478805 2.415671 3.712115 4.239805 3.790319 8 C 2.415639 1.478787 2.556009 3.790320 4.239797 9 H 3.429617 2.163052 1.088211 2.159666 3.416376 10 H 3.889171 3.406974 2.156307 1.089233 2.160299 11 H 3.406967 3.889176 3.411357 2.160299 1.089233 12 H 2.163049 3.429620 3.905514 3.416375 2.159665 13 H 2.180773 2.855924 4.226989 4.908063 4.552472 14 H 2.855896 2.180780 3.333723 4.552498 4.908058 15 S 2.627740 2.627833 3.774845 4.624848 4.624808 16 O 3.178169 3.178271 3.921413 4.519000 4.518952 17 O 3.856648 3.856732 5.068911 6.021836 6.021792 18 H 2.177167 3.372060 4.552002 4.832575 4.098079 19 H 3.372028 2.177163 2.747981 4.098117 4.832594 6 7 8 9 10 6 C 0.000000 7 C 2.556002 0.000000 8 C 3.712091 2.572055 0.000000 9 H 3.905513 4.563400 2.825054 0.000000 10 H 3.411357 5.323263 4.685933 2.488009 0.000000 11 H 2.156306 4.685926 5.323258 4.309876 2.480181 12 H 1.088212 2.825035 4.563374 4.993525 4.309875 13 H 3.333681 1.100072 2.715835 4.975289 5.989653 14 H 4.226960 2.715824 1.100059 3.575377 5.470901 15 S 3.774730 1.966350 1.966573 4.294948 5.586451 16 O 3.921275 2.901384 2.901601 4.419084 5.343789 17 O 5.068791 2.817419 2.817629 5.467114 6.983799 18 H 2.747939 1.091751 3.635179 5.481062 5.897257 19 H 4.551990 3.635148 1.091741 2.588622 4.815077 11 12 13 14 15 11 H 0.000000 12 H 2.488006 0.000000 13 H 5.470861 3.575310 0.000000 14 H 5.989644 4.975245 2.397144 0.000000 15 S 5.586398 4.294771 2.501784 2.501912 0.000000 16 O 5.343727 4.418869 3.734529 3.734655 1.448464 17 O 6.983735 5.466918 2.903189 2.903337 1.443914 18 H 4.815027 2.588553 1.755600 3.779826 2.638763 19 H 5.897283 5.481041 3.779822 1.755608 2.638974 16 17 18 19 16 O 0.000000 17 O 2.476030 0.000000 18 H 3.283299 3.315027 0.000000 19 H 3.283549 3.315252 4.674280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342535 0.7271341 0.6734872 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 342.0017586504 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000195 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.568215228405E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002363468 -0.000496874 0.009298602 2 6 -0.002366510 0.000491168 0.009301055 3 6 -0.001617744 0.000618117 -0.003473108 4 6 0.001141940 -0.001527862 -0.002632608 5 6 0.001142435 0.001528491 -0.002630323 6 6 -0.001615225 -0.000618546 -0.003472177 7 6 -0.020158375 0.015252655 0.025316964 8 6 -0.020177400 -0.015277416 0.025328928 9 1 0.000030185 0.000045990 -0.000209661 10 1 -0.000086726 0.000091867 -0.000124882 11 1 -0.000086761 -0.000091715 -0.000124483 12 1 0.000030428 -0.000046067 -0.000209495 13 1 0.000516149 -0.001366495 0.000924102 14 1 0.000516218 0.001365568 0.000924890 15 16 0.036212270 0.000024541 -0.045313963 16 8 0.002690768 0.000005903 -0.018145416 17 8 0.010173054 0.000003024 -0.000812001 18 1 -0.001989625 0.001384367 0.003026205 19 1 -0.001991615 -0.001386717 0.003027370 ------------------------------------------------------------------- Cartesian Forces: Max 0.045313963 RMS 0.010792679 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592341 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41973 # 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 0.722299 -0.709438 -0.614582 2 6 0 0.722389 0.709661 -0.614401 3 6 0 1.825431 1.409061 -0.108378 4 6 0 2.908223 0.700724 0.418713 5 6 0 2.908144 -0.701061 0.418501 6 6 0 1.825257 -1.409116 -0.108774 7 6 0 -0.631361 -1.277981 -0.821747 8 6 0 -0.631196 1.278385 -0.821448 9 1 0 1.820698 2.497080 -0.090423 10 1 0 3.751618 1.240362 0.847636 11 1 0 3.751483 -1.240926 0.847247 12 1 0 1.820390 -2.497140 -0.091123 13 1 0 -0.995866 -1.207321 -1.858775 14 1 0 -0.995736 1.208012 -1.858470 15 16 0 -1.652503 -0.000005 0.220183 16 8 0 -1.382192 -0.000263 1.643679 17 8 0 -3.038125 0.000074 -0.187556 18 1 0 -0.733324 -2.328329 -0.537950 19 1 0 -0.733105 2.328642 -0.537334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419099 0.000000 3 C 2.441553 1.400686 0.000000 4 C 2.799021 2.417701 1.397142 0.000000 5 C 2.417695 2.799026 2.429503 1.401785 0.000000 6 C 1.400681 2.441555 2.818177 2.429502 1.397141 7 C 1.482752 2.413783 3.710109 4.240597 3.794620 8 C 2.413748 1.482736 2.561359 3.794625 4.240590 9 H 3.429720 2.162337 1.088178 2.160747 3.416087 10 H 3.888004 3.405206 2.156993 1.089266 2.159799 11 H 3.405199 3.888010 3.412525 2.159799 1.089266 12 H 2.162335 3.429723 3.906242 3.416086 2.160746 13 H 2.178989 2.859315 4.227181 4.906067 4.547920 14 H 2.859286 2.178994 3.325992 4.547945 4.906061 15 S 2.615303 2.615390 3.766888 4.618513 4.618474 16 O 3.167262 3.167361 3.917237 4.516590 4.516542 17 O 3.850526 3.850607 5.064158 6.018101 6.018057 18 H 2.178421 3.369618 4.549708 4.832311 4.101596 19 H 3.369584 2.178417 2.752406 4.101636 4.832330 6 7 8 9 10 6 C 0.000000 7 C 2.561347 0.000000 8 C 3.710084 2.556366 0.000000 9 H 3.906242 4.560538 2.833972 0.000000 10 H 3.412524 5.323476 4.690026 2.487519 0.000000 11 H 2.156992 4.690015 5.323472 4.310435 2.481288 12 H 1.088178 2.833944 4.560508 4.994220 4.310433 13 H 3.325952 1.101492 2.718044 4.978221 5.987856 14 H 4.227150 2.718036 1.101480 3.566509 5.464561 15 S 3.766778 1.939476 1.939676 4.288943 5.580030 16 O 3.917101 2.876566 2.876766 4.416145 5.341239 17 O 5.064041 2.797881 2.798072 5.463757 6.979295 18 H 2.752359 1.092780 3.619279 5.477945 5.896619 19 H 4.549694 3.619250 1.092770 2.598078 4.818219 11 12 13 14 15 11 H 0.000000 12 H 2.487516 0.000000 13 H 5.464523 3.566444 0.000000 14 H 5.987846 4.978175 2.415332 0.000000 15 S 5.579979 4.288773 2.492157 2.492277 0.000000 16 O 5.341177 4.415933 3.724704 3.724826 1.448934 17 O 6.979232 5.463565 2.901999 2.902141 1.444369 18 H 4.818165 2.598000 1.752189 3.783958 2.615482 19 H 5.896644 5.477920 3.783950 1.752195 2.615668 16 17 18 19 16 O 0.000000 17 O 2.468914 0.000000 18 H 3.255829 3.294896 0.000000 19 H 3.256060 3.295101 4.656970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525893 0.7295220 0.6747838 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 342.3839885777 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.614847965543E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002935059 -0.000526614 0.009303695 2 6 -0.002938629 0.000520543 0.009306627 3 6 -0.001445230 0.000727906 -0.003054169 4 6 0.000928776 -0.001169432 -0.002915587 5 6 0.000929429 0.001170287 -0.002913279 6 6 -0.001442299 -0.000728546 -0.003053270 7 6 -0.017340596 0.012457636 0.023182089 8 6 -0.017359463 -0.012482170 0.023195678 9 1 0.000039770 0.000057374 -0.000236262 10 1 -0.000057448 0.000074421 -0.000181681 11 1 -0.000057461 -0.000074224 -0.000181267 12 1 0.000040056 -0.000057458 -0.000236108 13 1 0.000310262 -0.001352097 0.001026287 14 1 0.000310068 0.001351051 0.001027322 15 16 0.031697561 0.000023896 -0.040962617 16 8 0.003387281 0.000006178 -0.017393842 17 8 0.009504177 0.000003522 -0.001779253 18 1 -0.001784672 0.001194848 0.002932255 19 1 -0.001786522 -0.001197121 0.002933382 ------------------------------------------------------------------- Cartesian Forces: Max 0.040962617 RMS 0.009685929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615953 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # 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 0.720320 -0.709762 -0.608721 2 6 0 0.720407 0.709981 -0.608538 3 6 0 1.824559 1.409543 -0.110171 4 6 0 2.908750 0.700079 0.416785 5 6 0 2.908671 -0.700416 0.416575 6 6 0 1.824387 -1.409599 -0.110565 7 6 0 -0.641406 -1.271058 -0.807807 8 6 0 -0.641253 1.271447 -0.807499 9 1 0 1.821025 2.497540 -0.092299 10 1 0 3.751309 1.240848 0.846026 11 1 0 3.751174 -1.241410 0.845641 12 1 0 1.820720 -2.497600 -0.092998 13 1 0 -0.994255 -1.217501 -1.851290 14 1 0 -0.994127 1.218184 -1.850977 15 16 0 -1.645563 0.000000 0.211035 16 8 0 -1.380425 -0.000260 1.635682 17 8 0 -3.033825 0.000075 -0.188643 18 1 0 -0.745814 -2.320169 -0.516343 19 1 0 -0.745608 2.320466 -0.515718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419743 0.000000 3 C 2.441178 1.398896 0.000000 4 C 2.797953 2.416657 1.398746 0.000000 5 C 2.416651 2.797959 2.429956 1.400496 0.000000 6 C 1.398891 2.441182 2.819142 2.429956 1.398745 7 C 1.486266 2.412210 3.708545 4.241299 3.798393 8 C 2.412174 1.486253 2.566236 3.798401 4.241292 9 H 3.430019 2.161766 1.088149 2.161753 3.415970 10 H 3.886909 3.403519 2.157576 1.089304 2.159392 11 H 3.403512 3.886915 3.413645 2.159393 1.089304 12 H 2.161762 3.430022 3.907183 3.415969 2.161752 13 H 2.177509 2.863509 4.228306 4.904562 4.543503 14 H 2.863478 2.177511 3.318437 4.543526 4.904554 15 S 2.602530 2.602612 3.759220 4.612398 4.612361 16 O 3.154975 3.155070 3.912477 4.513669 4.513622 17 O 3.843687 3.843766 5.059313 6.014212 6.014169 18 H 2.179792 3.367509 4.547807 4.832025 4.104777 19 H 3.367473 2.179788 2.756811 4.104820 4.832044 6 7 8 9 10 6 C 0.000000 7 C 2.566218 0.000000 8 C 3.708518 2.542505 0.000000 9 H 3.907183 4.558273 2.842117 0.000000 10 H 3.413644 5.323606 4.693578 2.487111 0.000000 11 H 2.157573 4.693562 5.323602 4.311027 2.482258 12 H 1.088149 2.842081 4.558239 4.995140 4.311025 13 H 3.318398 1.102827 2.721943 4.982106 5.986599 14 H 4.228274 2.721937 1.102817 3.557357 5.458343 15 S 3.759116 1.913625 1.913800 4.283334 5.573970 16 O 3.912344 2.851616 2.851797 4.412959 5.338408 17 O 5.059199 2.778994 2.779167 5.460419 6.974818 18 H 2.756760 1.093840 3.604915 5.475290 5.895846 19 H 4.547791 3.604888 1.093831 2.607345 4.821014 11 12 13 14 15 11 H 0.000000 12 H 2.487108 0.000000 13 H 5.458306 3.557292 0.000000 14 H 5.986588 4.982059 2.435684 0.000000 15 S 5.573921 4.283172 2.481874 2.481982 0.000000 16 O 5.338345 4.412751 3.713459 3.713573 1.449109 17 O 6.974757 5.460232 2.899436 2.899570 1.444650 18 H 4.820956 2.607258 1.749196 3.789835 2.592646 19 H 5.895872 5.475262 3.789827 1.749201 2.592808 16 17 18 19 16 O 0.000000 17 O 2.462091 0.000000 18 H 3.227371 3.275045 0.000000 19 H 3.227582 3.275229 4.640635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709094 0.7320110 0.6760378 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 342.7711404547 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.656412924699E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003325487 -0.000515912 0.009192868 2 6 -0.003329503 0.000509479 0.009196240 3 6 -0.001302785 0.000790466 -0.002607138 4 6 0.000737126 -0.000861717 -0.003168163 5 6 0.000737950 0.000862822 -0.003165816 6 6 -0.001299401 -0.000791352 -0.002606330 7 6 -0.014351964 0.009358189 0.020686369 8 6 -0.014369968 -0.009381588 0.020700988 9 1 0.000046046 0.000064336 -0.000259945 10 1 -0.000024357 0.000055967 -0.000244230 11 1 -0.000024335 -0.000055722 -0.000243793 12 1 0.000046386 -0.000064418 -0.000259808 13 1 0.000157466 -0.001356735 0.001067537 14 1 0.000157049 0.001355618 0.001068752 15 16 0.026606604 0.000022380 -0.035939058 16 8 0.004029539 0.000006330 -0.016226210 17 8 0.008581193 0.000003989 -0.002787083 18 1 -0.001534947 0.000981821 0.002796870 19 1 -0.001536611 -0.000983951 0.002797952 ------------------------------------------------------------------- Cartesian Forces: Max 0.035939058 RMS 0.008446090 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738298 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90817 # 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 0.717820 -0.710118 -0.602103 2 6 0 0.717905 0.710332 -0.601917 3 6 0 1.823652 1.410128 -0.111899 4 6 0 2.909230 0.699542 0.414396 5 6 0 2.909152 -0.699878 0.414188 6 6 0 1.823483 -1.410184 -0.112293 7 6 0 -0.650761 -1.265409 -0.793680 8 6 0 -0.650621 1.265782 -0.793361 9 1 0 1.821444 2.498112 -0.094640 10 1 0 3.751257 1.241246 0.843607 11 1 0 3.751123 -1.241806 0.843225 12 1 0 1.821142 -2.498174 -0.095337 13 1 0 -0.993467 -1.229337 -1.842556 14 1 0 -0.993344 1.230010 -1.842233 15 16 0 -1.639026 0.000006 0.201948 16 8 0 -1.378064 -0.000257 1.627225 17 8 0 -3.029445 0.000078 -0.190451 18 1 0 -0.757855 -2.312726 -0.492816 19 1 0 -0.757663 2.313005 -0.492182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420449 0.000000 3 C 2.441025 1.397323 0.000000 4 C 2.796907 2.415557 1.400142 0.000000 5 C 2.415550 2.796914 2.430474 1.399421 0.000000 6 C 1.397318 2.441029 2.820312 2.430472 1.400141 7 C 1.489317 2.411135 3.707566 4.241936 3.801546 8 C 2.411097 1.489308 2.570458 3.801558 4.241930 9 H 3.430487 2.161317 1.088124 2.162695 3.416015 10 H 3.885825 3.401858 2.158048 1.089346 2.159053 11 H 3.401851 3.885832 3.414698 2.159054 1.089346 12 H 2.161313 3.430490 3.908337 3.416014 2.162694 13 H 2.176424 2.868849 4.230616 4.903617 4.539125 14 H 2.868815 2.176424 3.310886 4.539147 4.903609 15 S 2.589497 2.589572 3.751944 4.606638 4.606604 16 O 3.141105 3.141194 3.907010 4.510163 4.510117 17 O 3.836122 3.836195 5.054400 6.010237 6.010196 18 H 2.181265 3.365806 4.546309 4.831595 4.107417 19 H 3.365769 2.181262 2.760976 4.107463 4.831615 6 7 8 9 10 6 C 0.000000 7 C 2.570434 0.000000 8 C 3.707538 2.531190 0.000000 9 H 3.908337 4.556814 2.849203 0.000000 10 H 3.414695 5.323702 4.696466 2.486805 0.000000 11 H 2.158046 4.696445 5.323698 4.311640 2.483053 12 H 1.088124 2.849157 4.556776 4.996286 4.311638 13 H 3.310850 1.104034 2.728364 4.987266 5.985956 14 H 4.230583 2.728359 1.104025 3.547563 5.452074 15 S 3.751846 1.889237 1.889384 4.278242 5.568443 16 O 3.906882 2.826723 2.826882 4.409481 5.335291 17 O 5.054290 2.761064 2.761215 5.457150 6.970487 18 H 2.760921 1.094925 3.592707 5.473162 5.894815 19 H 4.546291 3.592683 1.094917 2.616123 4.823211 11 12 13 14 15 11 H 0.000000 12 H 2.486802 0.000000 13 H 5.452038 3.547499 0.000000 14 H 5.985944 4.987216 2.459347 0.000000 15 S 5.568396 4.278088 2.471442 2.471536 0.000000 16 O 5.335228 4.409278 3.701072 3.701176 1.448970 17 O 6.970427 5.456967 2.895879 2.896001 1.444729 18 H 4.823148 2.616029 1.746724 3.798336 2.570581 19 H 5.894840 5.473130 3.798328 1.746728 2.570716 16 17 18 19 16 O 0.000000 17 O 2.455810 0.000000 18 H 3.197929 3.255857 0.000000 19 H 3.198119 3.256020 4.625731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889734 0.7345992 0.6772199 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 343.1577826305 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.692511780223E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003526949 -0.000480380 0.008942375 2 6 -0.003531247 0.000473643 0.008946103 3 6 -0.001181501 0.000804325 -0.002137714 4 6 0.000585493 -0.000608490 -0.003378853 5 6 0.000586522 0.000609845 -0.003376465 6 6 -0.001177650 -0.000805445 -0.002137047 7 6 -0.011300156 0.006116206 0.017924045 8 6 -0.011316475 -0.006137450 0.017938878 9 1 0.000049305 0.000066566 -0.000277369 10 1 0.000012792 0.000037525 -0.000310895 11 1 0.000012844 -0.000037224 -0.000310436 12 1 0.000049708 -0.000066655 -0.000277254 13 1 0.000062731 -0.001374646 0.001053611 14 1 0.000062158 0.001373529 0.001054927 15 16 0.021121888 0.000019835 -0.030443457 16 8 0.004568812 0.000006336 -0.014649931 17 8 0.007418811 0.000004399 -0.003797643 18 1 -0.001247828 0.000756284 0.002618054 19 1 -0.001249259 -0.000758205 0.002619071 ------------------------------------------------------------------- Cartesian Forces: Max 0.030443457 RMS 0.007131564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001978842 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # 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 0.714773 -0.710500 -0.594568 2 6 0 0.714853 0.710708 -0.594379 3 6 0 1.822683 1.410811 -0.113528 4 6 0 2.909694 0.699102 0.411413 5 6 0 2.909616 -0.699436 0.411207 6 6 0 1.822517 -1.410868 -0.113922 7 6 0 -0.659209 -1.261501 -0.779431 8 6 0 -0.659081 1.261857 -0.779100 9 1 0 1.821960 2.498792 -0.097532 10 1 0 3.751600 1.241534 0.840053 11 1 0 3.751466 -1.242090 0.839676 12 1 0 1.821662 -2.498854 -0.098229 13 1 0 -0.993208 -1.243532 -1.832645 14 1 0 -0.993091 1.244195 -1.832308 15 16 0 -1.633103 0.000012 0.193028 16 8 0 -1.374976 -0.000252 1.618372 17 8 0 -3.025089 0.000081 -0.193229 18 1 0 -0.769003 -2.306313 -0.467058 19 1 0 -0.768824 2.306573 -0.466414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421208 0.000000 3 C 2.441070 1.395940 0.000000 4 C 2.795828 2.414348 1.401316 0.000000 5 C 2.414341 2.795835 2.431031 1.398538 0.000000 6 C 1.395934 2.441074 2.821679 2.431029 1.401314 7 C 1.491845 2.410789 3.707353 4.242539 3.803952 8 C 2.410751 1.491838 2.573776 3.803968 4.242535 9 H 3.431102 2.160969 1.088099 2.163579 3.416208 10 H 3.884700 3.400177 2.158401 1.089390 2.158752 11 H 3.400170 3.884708 3.415654 2.158753 1.089390 12 H 2.160964 3.431105 3.909695 3.416207 2.163579 13 H 2.175812 2.875732 4.234400 4.903291 4.534639 14 H 2.875697 2.175810 3.303112 4.534660 4.903283 15 S 2.576364 2.576431 3.745235 4.601459 4.601427 16 O 3.125477 3.125559 3.900718 4.506023 4.505979 17 O 3.827867 3.827934 5.049495 6.006319 6.006280 18 H 2.182766 3.364589 4.545198 4.830843 4.109214 19 H 3.364552 2.182764 2.764566 4.109263 4.830863 6 7 8 9 10 6 C 0.000000 7 C 2.573747 0.000000 8 C 3.707324 2.523359 0.000000 9 H 3.909695 4.556423 2.854839 0.000000 10 H 3.415650 5.323829 4.698530 2.486620 0.000000 11 H 2.158398 4.698504 5.323825 4.312256 2.483624 12 H 1.088100 2.854785 4.556382 4.997646 4.312254 13 H 3.303077 1.105051 2.738353 4.994074 5.985990 14 H 4.234366 2.738346 1.105044 3.536662 5.445514 15 S 3.745144 1.866966 1.867084 4.273849 5.563726 16 O 3.900595 2.802237 2.802374 4.405673 5.331942 17 O 5.049391 2.744560 2.744689 5.454045 6.966520 18 H 2.764507 1.096022 3.583475 5.471625 5.893353 19 H 4.545181 3.583455 1.096014 2.623963 4.824459 11 12 13 14 15 11 H 0.000000 12 H 2.486618 0.000000 13 H 5.445479 3.536598 0.000000 14 H 5.985979 4.994025 2.487727 0.000000 15 S 5.563682 4.273706 2.461548 2.461624 0.000000 16 O 5.331880 4.405477 3.687955 3.688045 1.448529 17 O 6.966462 5.453870 2.891850 2.891957 1.444583 18 H 4.824393 2.623862 1.744878 3.810542 2.549807 19 H 5.893378 5.471591 3.810536 1.744881 2.549915 16 17 18 19 16 O 0.000000 17 O 2.450463 0.000000 18 H 3.167671 3.237956 0.000000 19 H 3.167838 3.238097 4.612886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063881 0.7372657 0.6782824 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 343.5345354845 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.723066346047E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003533590 -0.000429962 0.008527570 2 6 -0.003537947 0.000423052 0.008531481 3 6 -0.001067876 0.000769244 -0.001655062 4 6 0.000496027 -0.000410384 -0.003534226 5 6 0.000497263 0.000411992 -0.003531832 6 6 -0.001063620 -0.000770584 -0.001654601 7 6 -0.008343323 0.002977157 0.015045654 8 6 -0.008357136 -0.002995257 0.015059725 9 1 0.000049709 0.000063868 -0.000284042 10 1 0.000053796 0.000020328 -0.000378586 11 1 0.000053880 -0.000019970 -0.000378107 12 1 0.000050180 -0.000063959 -0.000283954 13 1 0.000025273 -0.001393142 0.000994624 14 1 0.000024635 0.001392121 0.000995947 15 16 0.015532627 0.000016284 -0.024777431 16 8 0.004936589 0.000006159 -0.012715371 17 8 0.006060200 0.000004707 -0.004753458 18 1 -0.000937767 0.000535026 0.002395365 19 1 -0.000938922 -0.000536680 0.002396304 ------------------------------------------------------------------- Cartesian Forces: Max 0.024777431 RMS 0.005829083 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350049 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39633 # 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 0.711188 -0.710901 -0.586012 2 6 0 0.711264 0.711103 -0.585819 3 6 0 1.821638 1.411575 -0.114990 4 6 0 2.910205 0.698747 0.407690 5 6 0 2.910129 -0.699080 0.407487 6 6 0 1.821476 -1.411634 -0.115383 7 6 0 -0.666451 -1.259851 -0.765219 8 6 0 -0.666336 1.260190 -0.764874 9 1 0 1.822572 2.499559 -0.101004 10 1 0 3.752543 1.241685 0.834952 11 1 0 3.752411 -1.242237 0.834581 12 1 0 1.822280 -2.499622 -0.101700 13 1 0 -0.993058 -1.260777 -1.821694 14 1 0 -0.992949 1.261428 -1.821342 15 16 0 -1.628101 0.000017 0.184456 16 8 0 -1.371065 -0.000248 1.609311 17 8 0 -3.020948 0.000084 -0.197275 18 1 0 -0.778598 -2.301307 -0.438976 19 1 0 -0.778431 2.301548 -0.438321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422004 0.000000 3 C 2.441284 1.394730 0.000000 4 C 2.794679 2.412997 1.402247 0.000000 5 C 2.412990 2.794687 2.431596 1.397827 0.000000 6 C 1.394725 2.441289 2.823209 2.431593 1.402244 7 C 1.493771 2.411419 3.708086 4.243147 3.805473 8 C 2.411383 1.493767 2.575904 3.805492 4.243144 9 H 3.431831 2.160700 1.088074 2.164402 3.416524 10 H 3.883500 3.398454 2.158622 1.089435 2.158462 11 H 3.398446 3.883509 3.416472 2.158464 1.089434 12 H 2.160696 3.431834 3.911219 3.416522 2.164402 13 H 2.175713 2.884512 4.239908 4.903606 4.529858 14 H 2.884477 2.175710 3.294857 4.529879 4.903599 15 S 2.563454 2.563512 3.739366 4.597203 4.597174 16 O 3.108093 3.108168 3.893559 4.501306 4.501262 17 O 3.819091 3.819152 5.044771 6.002724 6.002686 18 H 2.184141 3.363906 4.544413 4.829538 4.109785 19 H 3.363871 2.184139 2.767121 4.109835 4.829558 6 7 8 9 10 6 C 0.000000 7 C 2.575871 0.000000 8 C 3.708058 2.520041 0.000000 9 H 3.911219 4.557366 2.858570 0.000000 10 H 3.416468 5.324072 4.699604 2.486574 0.000000 11 H 2.158618 4.699576 5.324070 4.312845 2.483922 12 H 1.088075 2.858509 4.557324 4.999181 4.312842 13 H 3.294823 1.105808 2.752979 5.002866 5.986720 14 H 4.239876 2.752970 1.105804 3.524157 5.438380 15 S 3.739284 1.847680 1.847770 4.270403 5.560235 16 O 3.893443 2.778754 2.778866 4.401537 5.328544 17 O 5.044674 2.730138 2.730244 5.451269 6.963279 18 H 2.767059 1.097106 3.578138 5.470706 5.891258 19 H 4.544395 3.578123 1.097100 2.630249 4.824341 11 12 13 14 15 11 H 0.000000 12 H 2.486573 0.000000 13 H 5.438346 3.524095 0.000000 14 H 5.986710 5.002817 2.522205 0.000000 15 S 5.560194 4.270271 2.453064 2.453121 0.000000 16 O 5.328484 4.401350 3.674727 3.674803 1.447853 17 O 6.963223 5.451103 2.888053 2.888142 1.444210 18 H 4.824274 2.630143 1.743733 3.827527 2.531090 19 H 5.891283 5.470672 3.827525 1.743736 2.531172 16 17 18 19 16 O 0.000000 17 O 2.446604 0.000000 18 H 3.137095 3.222260 0.000000 19 H 3.137240 3.222378 4.602855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225729 0.7399491 0.6791528 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 343.8865241425 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748421865206E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003348459 -0.000370003 0.007934997 2 6 -0.003352593 0.000363136 0.007938825 3 6 -0.000944988 0.000688359 -0.001176860 4 6 0.000491913 -0.000264846 -0.003620949 5 6 0.000493317 0.000266682 -0.003618626 6 6 -0.000940477 -0.000689862 -0.001176663 7 6 -0.005695501 0.000272656 0.012269722 8 6 -0.005706182 -0.000286926 0.012282065 9 1 0.000047245 0.000056394 -0.000274696 10 1 0.000097218 0.000005827 -0.000441946 11 1 0.000097331 -0.000005418 -0.000441466 12 1 0.000047779 -0.000056488 -0.000274643 13 1 0.000035437 -0.001392031 0.000905921 14 1 0.000034838 0.001391202 0.000907160 15 16 0.010260439 0.000012035 -0.019357879 16 8 0.005044728 0.000005777 -0.010552351 17 8 0.004600252 0.000004859 -0.005571848 18 1 -0.000630724 0.000340975 0.002134194 19 1 -0.000631575 -0.000342329 0.002135043 ------------------------------------------------------------------- Cartesian Forces: Max 0.019357879 RMS 0.004650669 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842109 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64020 # 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 0.707180 -0.711306 -0.576496 2 6 0 0.707251 0.711499 -0.576299 3 6 0 1.820544 1.412378 -0.116176 4 6 0 2.910884 0.698469 0.403118 5 6 0 2.910810 -0.698800 0.402917 6 6 0 1.820388 -1.412439 -0.116569 7 6 0 -0.672200 -1.260785 -0.751295 8 6 0 -0.672097 1.261109 -0.750936 9 1 0 1.823259 2.500364 -0.104918 10 1 0 3.754346 1.241687 0.827906 11 1 0 3.754215 -1.242232 0.827542 12 1 0 1.822976 -2.500429 -0.105614 13 1 0 -0.992516 -1.281366 -1.809956 14 1 0 -0.992415 1.282007 -1.809586 15 16 0 -1.624361 0.000022 0.176483 16 8 0 -1.366383 -0.000243 1.600393 17 8 0 -3.017298 0.000089 -0.202847 18 1 0 -0.785903 -2.297994 -0.408974 19 1 0 -0.785747 2.298217 -0.408307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422804 0.000000 3 C 2.441620 1.393688 0.000000 4 C 2.793461 2.411519 1.402916 0.000000 5 C 2.411512 2.793470 2.432120 1.397269 0.000000 6 C 1.393683 2.441626 2.824817 2.432116 1.402913 7 C 1.495049 2.413175 3.709846 4.243801 3.806047 8 C 2.413142 1.495049 2.576638 3.806068 4.243800 9 H 3.432614 2.160489 1.088048 2.165145 3.416915 10 H 3.882235 3.396716 2.158707 1.089476 2.158161 11 H 3.396709 3.882245 3.417110 2.158162 1.089476 12 H 2.160484 3.432617 3.912821 3.416914 2.165145 13 H 2.176088 2.895277 4.247170 4.904485 4.524615 14 H 2.895243 2.176084 3.285936 4.524635 4.904481 15 S 2.551283 2.551332 3.734671 4.594305 4.594279 16 O 3.089355 3.089421 3.885693 4.496296 4.496255 17 O 3.810175 3.810228 5.040515 5.999856 5.999821 18 H 2.185164 3.363711 4.543805 4.827476 4.108805 19 H 3.363680 2.185163 2.768177 4.108854 4.827497 6 7 8 9 10 6 C 0.000000 7 C 2.576601 0.000000 8 C 3.709819 2.521894 0.000000 9 H 3.912821 4.559755 2.860052 0.000000 10 H 3.417105 5.324524 4.699629 2.486669 0.000000 11 H 2.158704 4.699599 5.324523 4.313363 2.483919 12 H 1.088048 2.859987 4.559714 5.000792 4.313360 13 H 3.285905 1.106249 2.772791 5.013704 5.988056 14 H 4.247141 2.772781 1.106247 3.509745 5.430445 15 S 3.734598 1.832217 1.832281 4.268136 5.558468 16 O 3.885584 2.757044 2.757134 4.397151 5.325504 17 O 5.040425 2.718470 2.718555 5.449033 6.961263 18 H 2.768116 1.098141 3.577304 5.470322 5.888385 19 H 4.543789 3.577294 1.098137 2.634354 4.822543 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 5.430413 3.509685 0.000000 14 H 5.988049 5.013658 2.563374 0.000000 15 S 5.558431 4.268016 2.446860 2.446899 0.000000 16 O 5.325445 4.396976 3.662176 3.662236 1.447091 17 O 6.961211 5.448880 2.885250 2.885321 1.443664 18 H 4.822477 2.634247 1.743264 3.849776 2.515283 19 H 5.888409 5.470288 3.849778 1.743266 2.515343 16 17 18 19 16 O 0.000000 17 O 2.444830 0.000000 18 H 3.107116 3.209797 0.000000 19 H 3.107238 3.209895 4.596211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368842 0.7425294 0.6797424 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 344.1951228535 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769339908863E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997955 -0.000304116 0.007183919 2 6 -0.003001583 0.000297573 0.007187339 3 6 -0.000796903 0.000571913 -0.000731808 4 6 0.000587180 -0.000165430 -0.003632364 5 6 0.000588667 0.000167446 -0.003630248 6 6 -0.000792392 -0.000573481 -0.000731901 7 6 -0.003576719 -0.001664347 0.009842968 8 6 -0.003584125 0.001653962 0.009852939 9 1 0.000041990 0.000045281 -0.000245432 10 1 0.000139616 -0.000004649 -0.000493594 11 1 0.000139752 0.000005092 -0.000493137 12 1 0.000042566 -0.000045373 -0.000245424 13 1 0.000072786 -0.001348684 0.000806319 14 1 0.000072310 0.001348107 0.000807408 15 16 0.005788946 0.000007772 -0.014637483 16 8 0.004808409 0.000005200 -0.008384203 17 8 0.003194414 0.000004804 -0.006157497 18 1 -0.000363204 0.000196826 0.001850724 19 1 -0.000363755 -0.000197897 0.001851477 ------------------------------------------------------------------- Cartesian Forces: Max 0.014637483 RMS 0.003696286 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448578 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 = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88397 # 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 0.702985 -0.711687 -0.566294 2 6 0 0.703052 0.711871 -0.566093 3 6 0 1.819481 1.413154 -0.116974 4 6 0 2.911917 0.698255 0.397668 5 6 0 2.911844 -0.698582 0.397470 6 6 0 1.819332 -1.413217 -0.117367 7 6 0 -0.676372 -1.264116 -0.737879 8 6 0 -0.676277 1.264427 -0.737506 9 1 0 1.823974 2.501134 -0.108906 10 1 0 3.757253 1.241557 0.818697 11 1 0 3.757125 -1.242095 0.818341 12 1 0 1.823701 -2.501200 -0.109602 13 1 0 -0.991184 -1.304806 -1.797741 14 1 0 -0.991091 1.305440 -1.797354 15 16 0 -1.622096 0.000025 0.169319 16 8 0 -1.361253 -0.000237 1.592028 17 8 0 -3.014396 0.000094 -0.210028 18 1 0 -0.790520 -2.296312 -0.377967 19 1 0 -0.790371 2.296517 -0.377287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423558 0.000000 3 C 2.442008 1.392810 0.000000 4 C 2.792228 2.410001 1.403336 0.000000 5 C 2.409994 2.792239 2.432558 1.396837 0.000000 6 C 1.392806 2.442014 2.826370 2.432553 1.403333 7 C 1.495742 2.415956 3.712490 4.244547 3.805804 8 C 2.415927 1.495744 2.576042 3.805825 4.244549 9 H 3.433372 2.160312 1.088020 2.165782 3.417318 10 H 3.880969 3.395049 2.158677 1.089512 2.157844 11 H 3.395043 3.880979 3.417546 2.157846 1.089512 12 H 2.160307 3.433375 3.914363 3.417316 2.165782 13 H 2.176801 2.907641 4.255834 4.905739 4.518860 14 H 2.907611 2.176797 3.276369 4.518878 4.905738 15 S 2.540406 2.540446 3.731400 4.593140 4.593117 16 O 3.070114 3.070169 3.877555 4.491589 4.491550 17 O 3.801642 3.801687 5.037039 5.998158 5.998127 18 H 2.185648 3.363823 4.543166 4.824632 4.106281 19 H 3.363797 2.185649 2.767566 4.106328 4.824652 6 7 8 9 10 6 C 0.000000 7 C 2.576005 0.000000 8 C 3.712467 2.528543 0.000000 9 H 3.914363 4.563381 2.859342 0.000000 10 H 3.417540 5.325257 4.698775 2.486876 0.000000 11 H 2.158674 4.698744 5.325257 4.313771 2.483652 12 H 1.088020 2.859278 4.563343 5.002335 4.313769 13 H 3.276341 1.106377 2.797181 5.026177 5.989772 14 H 4.255811 2.797169 1.106375 3.493584 5.421676 15 S 3.731336 1.820840 1.820883 4.267124 5.558821 16 O 3.877456 2.737685 2.737754 4.392688 5.323457 17 O 5.036960 2.709836 2.709902 5.447499 6.960944 18 H 2.767507 1.099087 3.580667 5.470234 5.884791 19 H 4.543152 3.580661 1.099084 2.636038 4.819149 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 5.421647 3.493530 0.000000 14 H 5.989770 5.026138 2.610246 0.000000 15 S 5.558786 4.267018 2.443350 2.443374 0.000000 16 O 5.323401 4.392527 3.650943 3.650989 1.446423 17 O 6.960896 5.447361 2.883918 2.883972 1.443054 18 H 4.819087 2.635934 1.743303 3.876532 2.502839 19 H 5.884812 5.470203 3.876538 1.743305 2.502882 16 17 18 19 16 O 0.000000 17 O 2.445463 0.000000 18 H 3.078730 3.201142 0.000000 19 H 3.078829 3.201222 4.592829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489964 0.7448501 0.6799789 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 344.4461689655 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786763742962E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002539441 -0.000237926 0.006338780 2 6 -0.002542374 0.000231964 0.006341524 3 6 -0.000617041 0.000438185 -0.000351961 4 6 0.000771837 -0.000102060 -0.003576455 5 6 0.000773292 0.000104176 -0.003574685 6 6 -0.000612820 -0.000439688 -0.000352317 7 6 -0.002095411 -0.002686233 0.007923834 8 6 -0.002099973 0.002679083 0.007931329 9 1 0.000034755 0.000032880 -0.000197383 10 1 0.000176293 -0.000010603 -0.000527001 11 1 0.000176441 0.000011053 -0.000526601 12 1 0.000035336 -0.000032965 -0.000197418 13 1 0.000112171 -0.001251000 0.000711617 14 1 0.000111856 0.001250669 0.000712531 15 16 0.002444345 0.000004289 -0.010899376 16 8 0.004195673 0.000004486 -0.006450453 17 8 0.002009233 0.000004536 -0.006446401 18 1 -0.000166937 0.000111573 0.001569894 19 1 -0.000167235 -0.000112420 0.001570543 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899376 RMS 0.002991027 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004195476 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 = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12781 # 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 0.698883 -0.712024 -0.555753 2 6 0 0.698945 0.712197 -0.555547 3 6 0 1.818569 1.413836 -0.117318 4 6 0 2.913524 0.698089 0.391365 5 6 0 2.913454 -0.698412 0.391170 6 6 0 1.818427 -1.413902 -0.117712 7 6 0 -0.679185 -1.269128 -0.724981 8 6 0 -0.679096 1.269427 -0.724597 9 1 0 1.824661 2.501801 -0.112461 10 1 0 3.761426 1.241346 0.807340 11 1 0 3.761301 -1.241874 0.806991 12 1 0 1.824400 -2.501869 -0.113157 13 1 0 -0.988949 -1.329943 -1.785249 14 1 0 -0.988861 1.330572 -1.784846 15 16 0 -1.621271 0.000027 0.163017 16 8 0 -1.356240 -0.000232 1.584484 17 8 0 -3.012342 0.000100 -0.218707 18 1 0 -0.792707 -2.295779 -0.346909 19 1 0 -0.792562 2.295968 -0.346216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424221 0.000000 3 C 2.442377 1.392085 0.000000 4 C 2.791072 2.408569 1.403560 0.000000 5 C 2.408563 2.791083 2.432885 1.396501 0.000000 6 C 1.392081 2.442383 2.827738 2.432879 1.403557 7 C 1.496019 2.419421 3.715686 4.245436 3.805071 8 C 2.419397 1.496021 2.574485 3.805091 4.245438 9 H 3.434029 2.160149 1.087993 2.166297 3.417672 10 H 3.879799 3.393560 2.158573 1.089542 2.157525 11 H 3.393554 3.879810 3.417799 2.157527 1.089541 12 H 2.160144 3.434033 3.915712 3.417670 2.166297 13 H 2.177674 2.920872 4.265264 4.907124 4.512692 14 H 2.920847 2.177671 3.266381 4.512709 4.907126 15 S 2.531158 2.531190 3.729603 4.593887 4.593866 16 O 3.051359 3.051405 3.869771 4.487992 4.487956 17 O 3.793931 3.793968 5.034544 5.997938 5.997911 18 H 2.185574 3.363997 4.542325 4.821248 4.102678 19 H 3.363975 2.185575 2.765602 4.102721 4.821266 6 7 8 9 10 6 C 0.000000 7 C 2.574451 0.000000 8 C 3.715667 2.538555 0.000000 9 H 3.915712 4.567749 2.856966 0.000000 10 H 3.417793 5.326303 4.697431 2.487135 0.000000 11 H 2.158571 4.697402 5.326304 4.314055 2.483220 12 H 1.087993 2.856906 4.567716 5.003670 4.314052 13 H 3.266357 1.106264 2.824486 5.039533 5.991587 14 H 4.265248 2.824474 1.106264 3.476285 5.412265 15 S 3.729548 1.812960 1.812989 4.267224 5.561425 16 O 3.869683 2.720686 2.720738 4.388384 5.323155 17 O 5.034474 2.703863 2.703914 5.446686 6.962571 18 H 2.765548 1.099926 3.586955 5.470132 5.880788 19 H 4.542313 3.586952 1.099924 2.635690 4.814740 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 5.412240 3.476238 0.000000 14 H 5.991588 5.039502 2.660516 0.000000 15 S 5.561394 4.267131 2.442211 2.442225 0.000000 16 O 5.323100 4.388240 3.641173 3.641207 1.445963 17 O 6.962528 5.446564 2.883954 2.883994 1.442495 18 H 4.814684 2.635594 1.743609 3.905964 2.493445 19 H 5.880805 5.470104 3.905972 1.743610 2.493475 16 17 18 19 16 O 0.000000 17 O 2.448300 0.000000 18 H 3.052439 3.195978 0.000000 19 H 3.052518 3.196043 4.591746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591856 0.7467784 0.6798340 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 344.6377254761 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.801489341134E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002043101 -0.000179056 0.005486147 2 6 -0.002045294 0.000173841 0.005488123 3 6 -0.000412626 0.000306993 -0.000057329 4 6 0.001009533 -0.000063566 -0.003474241 5 6 0.001010861 0.000065691 -0.003472918 6 6 -0.000408929 -0.000308324 -0.000057873 7 6 -0.001180224 -0.002931134 0.006497106 8 6 -0.001182710 0.002926235 0.006502465 9 1 0.000027401 0.000021673 -0.000138115 10 1 0.000203762 -0.000012751 -0.000540374 11 1 0.000203912 0.000013181 -0.000540059 12 1 0.000027946 -0.000021748 -0.000138188 13 1 0.000136976 -0.001106820 0.000628584 14 1 0.000136802 0.001106669 0.000629334 15 16 0.000221958 0.000001989 -0.008120754 16 8 0.003256960 0.000003718 -0.004872259 17 8 0.001134729 0.000004100 -0.006445447 18 1 -0.000048920 0.000074821 0.001312631 19 1 -0.000049037 -0.000075511 0.001313168 ------------------------------------------------------------------- Cartesian Forces: Max 0.008120754 RMS 0.002479444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005016642 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37179 # 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 0.695099 -0.712308 -0.545117 2 6 0 0.695157 0.712471 -0.544908 3 6 0 1.817935 1.414383 -0.117201 4 6 0 2.915923 0.697955 0.384216 5 6 0 2.915856 -0.698274 0.384023 6 6 0 1.817800 -1.414451 -0.117597 7 6 0 -0.681009 -1.274946 -0.712439 8 6 0 -0.680924 1.275236 -0.712046 9 1 0 1.825301 2.502326 -0.115122 10 1 0 3.766952 1.241112 0.793946 11 1 0 3.766830 -1.241629 0.793604 12 1 0 1.825053 -2.502396 -0.115821 13 1 0 -0.985944 -1.355491 -1.772532 14 1 0 -0.985859 1.356118 -1.772113 15 16 0 -1.621683 0.000028 0.157499 16 8 0 -1.352030 -0.000226 1.577841 17 8 0 -3.011062 0.000106 -0.228694 18 1 0 -0.793174 -2.295755 -0.316421 19 1 0 -0.793031 2.295929 -0.315715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424779 0.000000 3 C 2.442680 1.391490 0.000000 4 C 2.790082 2.407339 1.403661 0.000000 5 C 2.407334 2.790092 2.433100 1.396228 0.000000 6 C 1.391487 2.442687 2.828834 2.433094 1.403659 7 C 1.496072 2.423164 3.719075 4.246517 3.804236 8 C 2.423146 1.496074 2.572450 3.804254 4.246520 9 H 3.434549 2.159982 1.087970 2.166691 3.417937 10 H 3.878817 3.392332 2.158444 1.089564 2.157225 11 H 3.392327 3.878827 3.417917 2.157227 1.089564 12 H 2.159979 3.434553 3.916786 3.417935 2.166691 13 H 2.178563 2.934216 4.274817 4.908438 4.506296 14 H 2.934199 2.178561 3.256285 4.506310 4.908444 15 S 2.523603 2.523628 3.729186 4.596560 4.596541 16 O 3.033933 3.033971 3.863025 4.486382 4.486348 17 O 3.787253 3.787283 5.033073 5.999317 5.999292 18 H 2.185078 3.364039 4.541223 4.817737 4.098716 19 H 3.364022 2.185079 2.762910 4.098751 4.817751 6 7 8 9 10 6 C 0.000000 7 C 2.572420 0.000000 8 C 3.719060 2.550182 0.000000 9 H 3.916785 4.572325 2.853635 0.000000 10 H 3.417911 5.327672 4.696038 2.487383 0.000000 11 H 2.158442 4.696014 5.327674 4.314223 2.482741 12 H 1.087971 2.853583 4.572298 5.004722 4.314220 13 H 3.256266 1.106015 2.852787 5.053005 5.993260 14 H 4.274808 2.852777 1.106015 3.458618 5.402508 15 S 3.729138 1.807545 1.807565 4.268198 5.566214 16 O 3.862947 2.705654 2.705692 4.384556 5.325353 17 O 5.033013 2.699799 2.699839 5.446505 6.966158 18 H 2.762863 1.100665 3.594593 5.469782 5.876827 19 H 4.541212 3.594591 1.100663 2.634103 4.810138 11 12 13 14 15 11 H 0.000000 12 H 2.487385 0.000000 13 H 5.402488 3.458582 0.000000 14 H 5.993267 5.052985 2.711609 0.000000 15 S 5.566185 4.268117 2.442666 2.442674 0.000000 16 O 5.325302 4.384427 3.632598 3.632623 1.445712 17 O 6.966119 5.446400 2.884820 2.884850 1.442054 18 H 4.810091 2.634019 1.743995 3.936032 2.486292 19 H 5.876839 5.469757 3.936038 1.743996 2.486314 16 17 18 19 16 O 0.000000 17 O 2.452745 0.000000 18 H 3.028201 3.193384 0.000000 19 H 3.028261 3.193437 4.591684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681054 0.7482308 0.6793114 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 344.7769733445 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.814048165043E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001565113 -0.000132642 0.004697111 2 6 -0.001566646 0.000128227 0.004698398 3 6 -0.000199535 0.000192324 0.000149464 4 6 0.001253712 -0.000040590 -0.003348027 5 6 0.001254859 0.000042633 -0.003347181 6 6 -0.000196479 -0.000193426 0.000148831 7 6 -0.000655941 -0.002694291 0.005434956 8 6 -0.000657128 0.002690774 0.005438668 9 1 0.000022153 0.000012909 -0.000078389 10 1 0.000221121 -0.000012540 -0.000537096 11 1 0.000221264 0.000012930 -0.000536879 12 1 0.000022630 -0.000012972 -0.000078484 13 1 0.000144738 -0.000937732 0.000555951 14 1 0.000144667 0.000937672 0.000556555 15 16 -0.001120048 0.000000764 -0.006083964 16 8 0.002099741 0.000002965 -0.003624650 17 8 0.000559506 0.000003574 -0.006220085 18 1 0.000008255 0.000066723 0.001087200 19 1 0.000008244 -0.000067300 0.001087622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220085 RMS 0.002092660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005770678 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61584 # 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 0.691791 -0.712542 -0.534510 2 6 0 0.691845 0.712695 -0.534299 3 6 0 1.817703 1.414776 -0.116665 4 6 0 2.919286 0.697840 0.376194 5 6 0 2.919221 -0.698154 0.376003 6 6 0 1.817574 -1.414846 -0.117062 7 6 0 -0.682160 -1.280853 -0.700097 8 6 0 -0.682077 1.281136 -0.699695 9 1 0 1.825939 2.502700 -0.116606 10 1 0 3.773866 1.240902 0.778636 11 1 0 3.773748 -1.241409 0.778298 12 1 0 1.825704 -2.502772 -0.117308 13 1 0 -0.982374 -1.380339 -1.759616 14 1 0 -0.982291 1.380966 -1.759182 15 16 0 -1.623096 0.000029 0.152677 16 8 0 -1.349349 -0.000222 1.572135 17 8 0 -3.010396 0.000112 -0.239792 18 1 0 -0.792650 -2.295727 -0.286905 19 1 0 -0.792506 2.295886 -0.286188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425237 0.000000 3 C 2.442898 1.391003 0.000000 4 C 2.789318 2.406389 1.403707 0.000000 5 C 2.406385 2.789328 2.433216 1.395994 0.000000 6 C 1.391001 2.442905 2.829622 2.433211 1.403705 7 C 1.496041 2.426853 3.722381 4.247828 3.803614 8 C 2.426840 1.496043 2.570347 3.803629 4.247831 9 H 3.434926 2.159804 1.087956 2.166975 3.418099 10 H 3.878077 3.391409 2.158326 1.089579 2.156959 11 H 3.391405 3.878087 3.417951 2.156961 1.089579 12 H 2.159801 3.434930 3.917556 3.418096 2.166975 13 H 2.179372 2.947067 4.283968 4.909528 4.499855 14 H 2.947057 2.179371 3.246379 4.499867 4.909537 15 S 2.517674 2.517694 3.730033 4.601101 4.601084 16 O 3.018544 3.018574 3.858041 4.487629 4.487598 17 O 3.781655 3.781679 5.032591 6.002282 6.002261 18 H 2.184342 3.363857 4.539907 4.814521 4.095079 19 H 3.363843 2.184343 2.760124 4.095107 4.814530 6 7 8 9 10 6 C 0.000000 7 C 2.570322 0.000000 8 C 3.722371 2.561990 0.000000 9 H 3.917555 4.576713 2.849975 0.000000 10 H 3.417946 5.329359 4.694946 2.487571 0.000000 11 H 2.158325 4.694925 5.329360 4.314298 2.482311 12 H 1.087956 2.849932 4.576691 5.005472 4.314296 13 H 3.246365 1.105715 2.880462 5.065975 5.994618 14 H 4.283967 2.880455 1.105716 3.441294 5.392696 15 S 3.729992 1.803674 1.803688 4.269862 5.573041 16 O 3.857973 2.692247 2.692275 4.381658 5.330794 17 O 5.032541 2.696930 2.696961 5.446858 6.971582 18 H 2.760085 1.101319 3.602301 5.469087 5.873346 19 H 4.539897 3.602300 1.101318 2.632069 4.806100 11 12 13 14 15 11 H 0.000000 12 H 2.487574 0.000000 13 H 5.392681 3.441269 0.000000 14 H 5.994628 5.065965 2.761305 0.000000 15 S 5.573014 4.269792 2.443932 2.443936 0.000000 16 O 5.330746 4.381545 3.624908 3.624926 1.445613 17 O 6.971548 5.446769 2.885893 2.885916 1.441747 18 H 4.806062 2.631997 1.744364 3.965051 2.480598 19 H 5.873352 5.469064 3.965056 1.744365 2.480613 16 17 18 19 16 O 0.000000 17 O 2.458079 0.000000 18 H 3.005876 3.192411 0.000000 19 H 3.005919 3.192454 4.591613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763598 0.7491526 0.6784225 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 344.8718802387 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.824810768825E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139028 -0.000098787 0.004012386 2 6 -0.001140039 0.000095142 0.004013161 3 6 0.000005781 0.000101079 0.000276620 4 6 0.001464882 -0.000026544 -0.003213023 5 6 0.001465841 0.000028435 -0.003212606 6 6 0.000008194 -0.000101948 0.000275976 7 6 -0.000354693 -0.002248621 0.004608900 8 6 -0.000355159 0.002245922 0.004611412 9 1 0.000020556 0.000006578 -0.000027657 10 1 0.000229293 -0.000011392 -0.000522887 11 1 0.000229426 0.000011735 -0.000522764 12 1 0.000020950 -0.000006633 -0.000027758 13 1 0.000141040 -0.000766443 0.000489636 14 1 0.000141026 0.000766405 0.000490112 15 16 -0.001863896 0.000000252 -0.004559129 16 8 0.000848499 0.000002276 -0.002624145 17 8 0.000218521 0.000003029 -0.005855643 18 1 0.000029385 0.000069276 0.000893552 19 1 0.000029421 -0.000069760 0.000893856 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855643 RMS 0.001791569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347004 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85988 # 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 0.689067 -0.712732 -0.524000 2 6 0 0.689120 0.712876 -0.523787 3 6 0 1.817978 1.415018 -0.115790 4 6 0 2.923701 0.697737 0.367295 5 6 0 2.923639 -0.698046 0.367104 6 6 0 1.817856 -1.415090 -0.116189 7 6 0 -0.682823 -1.286370 -0.687921 8 6 0 -0.682741 1.286646 -0.687514 9 1 0 1.826678 2.502933 -0.116860 10 1 0 3.782132 1.240744 0.761557 11 1 0 3.782018 -1.241240 0.761222 12 1 0 1.826454 -2.503006 -0.117565 13 1 0 -0.978408 -1.403586 -1.746623 14 1 0 -0.978326 1.404212 -1.746178 15 16 0 -1.625300 0.000029 0.148515 16 8 0 -1.348897 -0.000217 1.567449 17 8 0 -3.010166 0.000118 -0.251789 18 1 0 -0.791649 -2.295412 -0.258779 19 1 0 -0.791504 2.295557 -0.258053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425608 0.000000 3 C 2.443029 1.390606 0.000000 4 C 2.788802 2.405745 1.403740 0.000000 5 C 2.405742 2.788810 2.433251 1.395783 0.000000 6 C 1.390605 2.443035 2.830108 2.433246 1.403738 7 C 1.496000 2.430257 3.725431 4.249374 3.803390 8 C 2.430248 1.496002 2.568452 3.803402 4.249376 9 H 3.435174 2.159614 1.087951 2.167164 3.418159 10 H 3.877599 3.390793 2.158242 1.089589 2.156736 11 H 3.390791 3.877607 3.417939 2.156738 1.089589 12 H 2.159612 3.435177 3.918033 3.418157 2.167164 13 H 2.180037 2.958951 4.292309 4.910261 4.493507 14 H 2.958947 2.180037 3.236911 4.493516 4.910273 15 S 2.513284 2.513300 3.732052 4.607393 4.607378 16 O 3.005850 3.005875 3.855552 4.492505 4.492478 17 O 3.777112 3.777131 5.033032 6.006722 6.006705 18 H 2.183515 3.363436 4.538489 4.811937 4.092270 19 H 3.363424 2.183516 2.757714 4.092290 4.811940 6 7 8 9 10 6 C 0.000000 7 C 2.568432 0.000000 8 C 3.725423 2.573015 0.000000 9 H 3.918033 4.580668 2.846434 0.000000 10 H 3.417935 5.331334 4.694359 2.487677 0.000000 11 H 2.158242 4.694344 5.331334 4.314304 2.481985 12 H 1.087951 2.846399 4.580651 5.005939 4.314302 13 H 3.236903 1.105423 2.906282 5.077945 5.995515 14 H 4.292314 2.906279 1.105423 3.424895 5.383067 15 S 3.732017 1.800752 1.800762 4.272131 5.581712 16 O 3.855493 2.680399 2.680418 4.380289 5.340122 17 O 5.032990 2.694769 2.694794 5.447691 6.978634 18 H 2.757683 1.101895 3.609267 5.468079 5.870687 19 H 4.538479 3.609266 1.101894 2.630174 4.803164 11 12 13 14 15 11 H 0.000000 12 H 2.487680 0.000000 13 H 5.383057 3.424881 0.000000 14 H 5.995527 5.077945 2.807798 0.000000 15 S 5.581688 4.272071 2.445435 2.445438 0.000000 16 O 5.340078 4.380192 3.617981 3.617993 1.445605 17 O 6.978605 5.447618 2.886685 2.886702 1.441561 18 H 4.803136 2.630115 1.744681 3.991794 2.475865 19 H 5.870687 5.468058 3.991796 1.744682 2.475876 16 17 18 19 16 O 0.000000 17 O 2.463624 0.000000 18 H 2.985557 3.192384 0.000000 19 H 2.985586 3.192419 4.590969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842819 0.7495059 0.6771820 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 344.9271672445 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.834104709962E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 -0.000780300 -0.000074408 0.003446631 2 6 -0.000780951 0.000071456 0.003447067 3 6 0.000190677 0.000034897 0.000336576 4 6 0.001619124 -0.000017154 -0.003076995 5 6 0.001619908 0.000018850 -0.003076909 6 6 0.000192521 -0.000035569 0.000335963 7 6 -0.000165360 -0.001770248 0.003941431 8 6 -0.000165476 0.001768068 0.003943070 9 1 0.000022860 0.000002134 0.000008664 10 1 0.000229946 -0.000010254 -0.000502925 11 1 0.000230064 0.000010549 -0.000502877 12 1 0.000023173 -0.000002180 0.000008568 13 1 0.000132123 -0.000609667 0.000427069 14 1 0.000132139 0.000609615 0.000427429 15 16 -0.002231835 0.000000111 -0.003386043 16 8 -0.000377626 0.000001681 -0.001805788 17 8 0.000041422 0.000002517 -0.005431794 18 1 0.000033772 0.000071212 0.000730332 19 1 0.000033820 -0.000071609 0.000730531 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431794 RMS 0.001561958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006619380 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10386 # 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 0.686997 -0.712882 -0.513658 2 6 0 0.687048 0.713018 -0.513443 3 6 0 1.818831 1.415128 -0.114697 4 6 0 2.929129 0.697642 0.357593 5 6 0 2.929069 -0.697946 0.357402 6 6 0 1.818714 -1.415203 -0.115098 7 6 0 -0.683075 -1.291215 -0.676008 8 6 0 -0.682993 1.291485 -0.675597 9 1 0 1.827651 2.503047 -0.116064 10 1 0 3.791592 1.240646 0.742973 11 1 0 3.791482 -1.241131 0.742639 12 1 0 1.827438 -2.503122 -0.116772 13 1 0 -0.974158 -1.424537 -1.733791 14 1 0 -0.974075 1.425162 -1.733335 15 16 0 -1.628101 0.000029 0.145026 16 8 0 -1.351208 -0.000214 1.563901 17 8 0 -3.010199 0.000124 -0.264432 18 1 0 -0.790455 -2.294737 -0.232521 19 1 0 -0.790308 2.294870 -0.231787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425900 0.000000 3 C 2.443081 1.390284 0.000000 4 C 2.788514 2.405383 1.403783 0.000000 5 C 2.405381 2.788521 2.433226 1.395588 0.000000 6 C 1.390283 2.443086 2.830331 2.433222 1.403782 7 C 1.495969 2.433231 3.728123 4.251106 3.803615 8 C 2.433225 1.495971 2.566908 3.803624 4.251107 9 H 3.435312 2.159419 1.087955 2.167277 3.418135 10 H 3.877358 3.390452 2.158200 1.089593 2.156559 11 H 3.390450 3.877364 3.417908 2.156561 1.089593 12 H 2.159417 3.435315 3.918260 3.418133 2.167278 13 H 2.180508 2.969510 4.299529 4.910517 4.487338 14 H 2.969512 2.180508 3.228066 4.487345 4.910530 15 S 2.510336 2.510349 3.735144 4.615213 4.615200 16 O 2.996403 2.996423 3.856168 4.501496 4.501471 17 O 3.773559 3.773574 5.034301 6.012409 6.012394 18 H 2.182697 3.362814 4.537109 4.810184 4.090551 19 H 3.362804 2.182697 2.755950 4.090564 4.810182 6 7 8 9 10 6 C 0.000000 7 C 2.566893 0.000000 8 C 3.728116 2.582700 0.000000 9 H 3.918260 4.584071 2.843289 0.000000 10 H 3.417904 5.333523 4.694341 2.487703 0.000000 11 H 2.158200 4.694329 5.333522 4.314264 2.481777 12 H 1.087955 2.843262 4.584058 5.006169 4.314262 13 H 3.228062 1.105173 2.929390 5.088525 5.995826 14 H 4.299539 2.929390 1.105173 3.409849 5.373800 15 S 3.735114 1.798467 1.798474 4.274984 5.591935 16 O 3.856117 2.670259 2.670272 4.381067 5.353695 17 O 5.034267 2.693039 2.693057 5.448985 6.986997 18 H 2.755926 1.102392 3.615086 5.466879 5.869044 19 H 4.537097 3.615085 1.102391 2.628771 4.801599 11 12 13 14 15 11 H 0.000000 12 H 2.487705 0.000000 13 H 5.373794 3.409844 0.000000 14 H 5.995840 5.088532 2.849699 0.000000 15 S 5.591914 4.274933 2.446831 2.446833 0.000000 16 O 5.353654 4.380982 3.611874 3.611882 1.445640 17 O 6.986971 5.448924 2.886890 2.886903 1.441475 18 H 4.801580 2.628723 1.744937 4.015446 2.471871 19 H 5.869038 5.466859 4.015446 1.744938 2.471878 16 17 18 19 16 O 0.000000 17 O 2.468816 0.000000 18 H 2.967560 3.192909 0.000000 19 H 2.967578 3.192937 4.589607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919367 0.7492819 0.6756201 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 344.9452989678 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.842256055435E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492512 -0.000056177 0.002996405 2 6 -0.000492931 0.000053812 0.002996641 3 6 0.000347061 -0.000008328 0.000343786 4 6 0.001709735 -0.000010107 -0.002943462 5 6 0.001710374 0.000011592 -0.002943597 6 6 0.000348451 0.000007817 0.000343218 7 6 -0.000031894 -0.001346001 0.003400760 8 6 -0.000031861 0.001344184 0.003401769 9 1 0.000028098 -0.000000933 0.000029772 10 1 0.000225043 -0.000009466 -0.000480565 11 1 0.000225143 0.000009718 -0.000480570 12 1 0.000028341 0.000000894 0.000029685 13 1 0.000121869 -0.000476930 0.000368703 14 1 0.000121895 0.000476857 0.000368960 15 16 -0.002375069 0.000000104 -0.002472661 16 8 -0.001478247 0.000001202 -0.001141373 17 8 -0.000028118 0.000002077 -0.005011878 18 1 0.000032290 0.000068337 0.000597147 19 1 0.000032334 -0.000068652 0.000597258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011878 RMS 0.001397203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006473714 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34781 # 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 0.685591 -0.712995 -0.503571 2 6 0 0.685641 0.713123 -0.503356 3 6 0 1.820270 1.415140 -0.113531 4 6 0 2.935395 0.697555 0.347265 5 6 0 2.935337 -0.697855 0.347073 6 6 0 1.820158 -1.415216 -0.113934 7 6 0 -0.682949 -1.295273 -0.664498 8 6 0 -0.682867 1.295536 -0.664084 9 1 0 1.828975 2.503071 -0.114570 10 1 0 3.801949 1.240599 0.723300 11 1 0 3.801843 -1.241075 0.722965 12 1 0 1.828771 -2.503147 -0.115282 13 1 0 -0.969718 -1.442791 -1.721378 14 1 0 -0.969634 1.443413 -1.720914 15 16 0 -1.631312 0.000029 0.142224 16 8 0 -1.356489 -0.000211 1.561550 17 8 0 -3.010338 0.000129 -0.277437 18 1 0 -0.789193 -2.293761 -0.208509 19 1 0 -0.789044 2.293883 -0.207771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426118 0.000000 3 C 2.443069 1.390027 0.000000 4 C 2.788403 2.405243 1.403839 0.000000 5 C 2.405241 2.788408 2.433162 1.395410 0.000000 6 C 1.390026 2.443073 2.830356 2.433159 1.403838 7 C 1.495944 2.435705 3.730417 4.252934 3.804232 8 C 2.435701 1.495945 2.565757 3.804238 4.252934 9 H 3.435364 2.159232 1.087966 2.167335 3.418051 10 H 3.877296 3.390323 2.158194 1.089594 2.156424 11 H 3.390322 3.877301 3.417869 2.156425 1.089594 12 H 2.159230 3.435366 3.918297 3.418050 2.167335 13 H 2.180758 2.978549 4.305459 4.910221 4.481392 14 H 2.978555 2.180758 3.219945 4.481397 4.910234 15 S 2.508684 2.508694 3.739167 4.624219 4.624207 16 O 2.990464 2.990480 3.860170 4.514602 4.514580 17 O 3.770885 3.770896 5.036258 6.019003 6.018990 18 H 2.181942 3.362056 4.535887 4.809305 4.089953 19 H 3.362047 2.181942 2.754922 4.089960 4.809300 6 7 8 9 10 6 C 0.000000 7 C 2.565746 0.000000 8 C 3.730413 2.590810 0.000000 9 H 3.918297 4.586894 2.840679 0.000000 10 H 3.417866 5.335817 4.694830 2.487667 0.000000 11 H 2.158194 4.694822 5.335815 4.314197 2.481673 12 H 1.087966 2.840658 4.586884 5.006218 4.314196 13 H 3.219945 1.104985 2.949337 5.097484 5.995485 14 H 4.305472 2.949340 1.104985 3.396385 5.365009 15 S 3.739142 1.796664 1.796669 4.278405 5.603302 16 O 3.860125 2.661979 2.661987 4.384401 5.371383 17 O 5.036231 2.691583 2.691598 5.450706 6.996248 18 H 2.754904 1.102811 3.619656 5.465640 5.868437 19 H 4.535875 3.619655 1.102811 2.628016 4.801408 11 12 13 14 15 11 H 0.000000 12 H 2.487669 0.000000 13 H 5.365006 3.396387 0.000000 14 H 5.995499 5.097496 2.886205 0.000000 15 S 5.603282 4.278362 2.447948 2.447949 0.000000 16 O 5.371345 4.384328 3.606694 3.606699 1.445688 17 O 6.996227 5.450657 2.886366 2.886376 1.441467 18 H 4.801396 2.627978 1.745139 4.035641 2.468533 19 H 5.868427 5.465621 4.035639 1.745140 2.468538 16 17 18 19 16 O 0.000000 17 O 2.473275 0.000000 18 H 2.952169 3.193770 0.000000 19 H 2.952178 3.193792 4.587645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992378 0.7485202 0.6737925 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 344.9292551668 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.849573373854E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271675 -0.000041954 0.002646826 2 6 -0.000271941 0.000040067 0.002646962 3 6 0.000471061 -0.000033334 0.000314193 4 6 0.001743856 -0.000004544 -0.002814548 5 6 0.001744379 0.000005824 -0.002814809 6 6 0.000472107 0.000032948 0.000313680 7 6 0.000067711 -0.001005706 0.002975206 8 6 0.000067788 0.001004167 0.002975769 9 1 0.000034688 -0.000002925 0.000038326 10 1 0.000216680 -0.000008950 -0.000457555 11 1 0.000216763 0.000009166 -0.000457592 12 1 0.000034870 0.000002890 0.000038248 13 1 0.000112008 -0.000371606 0.000317150 14 1 0.000112036 0.000371513 0.000317325 15 16 -0.002391763 0.000000129 -0.001766505 16 8 -0.002386751 0.000000842 -0.000621534 17 8 -0.000031292 0.000001713 -0.004637388 18 1 0.000029723 0.000061484 0.000493100 19 1 0.000029752 -0.000061727 0.000493146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637388 RMS 0.001287040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005936813 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59178 # 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 0.684798 -0.713072 -0.493819 2 6 0 0.684847 0.713194 -0.493603 3 6 0 1.822243 1.415087 -0.112430 4 6 0 2.942245 0.697479 0.336545 5 6 0 2.942189 -0.697774 0.336353 6 6 0 1.822134 -1.415164 -0.112834 7 6 0 -0.682485 -1.298560 -0.653479 8 6 0 -0.682403 1.298817 -0.653064 9 1 0 1.830705 2.503034 -0.112771 10 1 0 3.812836 1.240590 0.703028 11 1 0 3.812734 -1.241057 0.702690 12 1 0 1.830509 -2.503112 -0.113486 13 1 0 -0.965183 -1.458331 -1.709549 14 1 0 -0.965098 1.458949 -1.709079 15 16 0 -1.634763 0.000030 0.140078 16 8 0 -1.364553 -0.000209 1.560331 17 8 0 -3.010449 0.000133 -0.290557 18 1 0 -0.787904 -2.292586 -0.186834 19 1 0 -0.787754 2.292698 -0.186094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426266 0.000000 3 C 2.443010 1.389826 0.000000 4 C 2.788409 2.405253 1.403903 0.000000 5 C 2.405251 2.788413 2.433077 1.395253 0.000000 6 C 1.389826 2.443013 2.830251 2.433075 1.403903 7 C 1.495911 2.437685 3.732328 4.254761 3.805125 8 C 2.437683 1.495913 2.564967 3.805129 4.254761 9 H 3.435351 2.159063 1.087980 2.167357 3.417935 10 H 3.877352 3.390338 2.158213 1.089590 2.156323 11 H 3.390337 3.877356 3.417831 2.156324 1.089590 12 H 2.159062 3.435353 3.918208 3.417933 2.167357 13 H 2.180791 2.986075 4.310112 4.909380 4.475681 14 H 2.986083 2.180792 3.212551 4.475684 4.909393 15 S 2.508127 2.508136 3.743933 4.634009 4.633999 16 O 2.987900 2.987914 3.867410 4.531328 4.531308 17 O 3.768929 3.768938 5.038724 6.026120 6.026109 18 H 2.181274 3.361222 4.534892 4.809203 4.090324 19 H 3.361214 2.181273 2.754581 4.090327 4.809194 6 7 8 9 10 6 C 0.000000 7 C 2.564958 0.000000 8 C 3.732325 2.597377 0.000000 9 H 3.918208 4.589184 2.838621 0.000000 10 H 3.417829 5.338099 4.695695 2.487596 0.000000 11 H 2.158212 4.695689 5.338097 4.314119 2.481646 12 H 1.087980 2.838605 4.589176 5.006146 4.314119 13 H 3.212553 1.104866 2.966141 5.104812 5.994511 14 H 4.310126 2.966145 1.104865 3.384499 5.356734 15 S 3.743912 1.795244 1.795248 4.282340 5.615357 16 O 3.867370 2.655539 2.655544 4.390350 5.392579 17 O 5.038701 2.690303 2.690314 5.452788 7.005938 18 H 2.754568 1.103159 3.623076 5.464483 5.868730 19 H 4.534879 3.623074 1.103159 2.627917 4.802385 11 12 13 14 15 11 H 0.000000 12 H 2.487598 0.000000 13 H 5.356734 3.384506 0.000000 14 H 5.994526 5.104828 2.917280 0.000000 15 S 5.615340 4.282303 2.448729 2.448730 0.000000 16 O 5.392545 4.390286 3.602462 3.602465 1.445729 17 O 7.005920 5.452748 2.885094 2.885101 1.441513 18 H 4.802378 2.627887 1.745300 4.052486 2.465791 19 H 5.868718 5.464464 4.052483 1.745300 2.465794 16 17 18 19 16 O 0.000000 17 O 2.476845 0.000000 18 H 2.939405 3.194843 0.000000 19 H 2.939408 3.194862 4.585284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060812 0.7473081 0.6717730 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 344.8840375018 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.856312636068E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108836 -0.000030714 0.002377786 2 6 -0.000109016 0.000029197 0.002377868 3 6 0.000562812 -0.000045913 0.000263386 4 6 0.001735586 -0.000000356 -0.002692071 5 6 0.001736009 0.000001461 -0.002692387 6 6 0.000563605 0.000045622 0.000262913 7 6 0.000141342 -0.000749693 0.002652803 8 6 0.000141422 0.000748367 0.002653064 9 1 0.000041144 -0.000004047 0.000038436 10 1 0.000206672 -0.000008505 -0.000434850 11 1 0.000206737 0.000008692 -0.000434901 12 1 0.000041282 0.000004017 0.000038364 13 1 0.000103151 -0.000292419 0.000275026 14 1 0.000103176 0.000292314 0.000275139 15 16 -0.002343046 0.000000146 -0.001229457 16 8 -0.003080408 0.000000590 -0.000235386 17 8 0.000002899 0.000001428 -0.004326228 18 1 0.000027726 0.000053465 0.000415247 19 1 0.000027743 -0.000053653 0.000415248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326228 RMS 0.001216113 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005227040 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83583 # 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 0.684521 -0.713118 -0.484438 2 6 0 0.684570 0.713234 -0.484222 3 6 0 1.824654 1.414996 -0.111491 4 6 0 2.949428 0.697414 0.325647 5 6 0 2.949373 -0.697704 0.325453 6 6 0 1.824547 -1.415074 -0.111898 7 6 0 -0.681740 -1.301180 -0.642944 8 6 0 -0.681657 1.301433 -0.642528 9 1 0 1.832832 2.502960 -0.110986 10 1 0 3.823919 1.240605 0.682581 11 1 0 3.823820 -1.241064 0.682241 12 1 0 1.832642 -2.503040 -0.111705 13 1 0 -0.960641 -1.471476 -1.698321 14 1 0 -0.960555 1.472089 -1.697847 15 16 0 -1.638323 0.000030 0.138513 16 8 0 -1.374951 -0.000208 1.560073 17 8 0 -3.010439 0.000137 -0.303635 18 1 0 -0.786590 -2.291297 -0.167266 19 1 0 -0.786439 2.291401 -0.166526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426352 0.000000 3 C 2.442920 1.389673 0.000000 4 C 2.788483 2.405352 1.403969 0.000000 5 C 2.405351 2.788486 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830070 2.432983 1.403969 7 C 1.495865 2.439233 3.733907 4.256516 3.806174 8 C 2.439231 1.495866 2.564467 3.806176 4.256515 9 H 3.435294 2.158919 1.087995 2.167356 3.417806 10 H 3.877472 3.390438 2.158246 1.089585 2.156250 11 H 3.390437 3.877475 3.417796 2.156251 1.089585 12 H 2.158919 3.435295 3.918044 3.417805 2.167356 13 H 2.180636 2.992274 4.313654 4.908071 4.470189 14 H 2.992284 2.180637 3.205802 4.470191 4.908083 15 S 2.508436 2.508443 3.749245 4.644224 4.644215 16 O 2.988259 2.988271 3.877421 4.550904 4.550886 17 O 3.767513 3.767520 5.041515 6.033424 6.033415 18 H 2.180691 3.360353 4.534127 4.809696 4.091421 19 H 3.360346 2.180690 2.754799 4.091421 4.809686 6 7 8 9 10 6 C 0.000000 7 C 2.564461 0.000000 8 C 3.733904 2.602613 0.000000 9 H 3.918043 4.591028 2.837052 0.000000 10 H 3.417795 5.340286 4.696790 2.487513 0.000000 11 H 2.158246 4.696786 5.340283 4.314042 2.481669 12 H 1.087995 2.837040 4.591022 5.006000 4.314041 13 H 3.205806 1.104810 2.980193 5.110701 5.993004 14 H 4.313669 2.980198 1.104810 3.373993 5.348945 15 S 3.749226 1.794121 1.794124 4.286703 5.627711 16 O 3.877386 2.650727 2.650731 4.398654 5.416443 17 O 5.041496 2.689126 2.689134 5.455137 7.015686 18 H 2.754790 1.103447 3.625547 5.463464 5.869699 19 H 4.534114 3.625545 1.103447 2.628388 4.804223 11 12 13 14 15 11 H 0.000000 12 H 2.487514 0.000000 13 H 5.348946 3.374003 0.000000 14 H 5.993018 5.110718 2.943565 0.000000 15 S 5.627695 4.286672 2.449191 2.449193 0.000000 16 O 5.416413 4.398597 3.599085 3.599086 1.445752 17 O 7.015671 5.455105 2.883135 2.883140 1.441596 18 H 4.804220 2.628364 1.745431 4.066450 2.463560 19 H 5.869685 5.463446 4.066446 1.745432 2.463562 16 17 18 19 16 O 0.000000 17 O 2.479563 0.000000 18 H 2.928986 3.196056 0.000000 19 H 2.928986 3.196070 4.582698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124209 0.7457561 0.6696348 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 344.8160315212 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.862656178118E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007333 -0.000021871 0.002169081 2 6 0.000007203 0.000020629 0.002169131 3 6 0.000625833 -0.000051226 0.000204228 4 6 0.001699165 0.000002707 -0.002577476 5 6 0.001699509 -0.000001743 -0.002577806 6 6 0.000626443 0.000051004 0.000203789 7 6 0.000193699 -0.000565462 0.002415945 8 6 0.000193763 0.000564297 0.002416012 9 1 0.000046560 -0.000004552 0.000033890 10 1 0.000196185 -0.000008015 -0.000413110 11 1 0.000196237 0.000008179 -0.000413166 12 1 0.000046665 0.000004528 0.000033823 13 1 0.000095418 -0.000235269 0.000243104 14 1 0.000095440 0.000235160 0.000243174 15 16 -0.002264576 0.000000148 -0.000828412 16 8 -0.003574062 0.000000425 0.000037316 17 8 0.000055913 0.000001209 -0.004077295 18 1 0.000026633 0.000046493 0.000358898 19 1 0.000026640 -0.000046640 0.000358872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077295 RMS 0.001168953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004586038 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07996 # 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 0.684650 -0.713137 -0.475422 2 6 0 0.684698 0.713248 -0.475206 3 6 0 1.827398 1.414885 -0.110766 4 6 0 2.956747 0.697360 0.314715 5 6 0 2.956694 -0.697646 0.314520 6 6 0 1.827294 -1.414964 -0.111174 7 6 0 -0.680777 -1.303277 -0.632810 8 6 0 -0.680693 1.303524 -0.632394 9 1 0 1.835302 2.502865 -0.109413 10 1 0 3.834961 1.240635 0.662240 11 1 0 3.834864 -1.241087 0.661897 12 1 0 1.835116 -2.502945 -0.110136 13 1 0 -0.956157 -1.482717 -1.687594 14 1 0 -0.956070 1.483325 -1.687117 15 16 0 -1.641907 0.000030 0.137426 16 8 0 -1.387156 -0.000206 1.560560 17 8 0 -3.010251 0.000141 -0.316608 18 1 0 -0.785235 -2.289944 -0.149384 19 1 0 -0.785084 2.290041 -0.148645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442811 1.389559 0.000000 4 C 2.788592 2.405502 1.404033 0.000000 5 C 2.405501 2.788594 2.432892 1.395006 0.000000 6 C 1.389559 2.442812 2.829849 2.432891 1.404032 7 C 1.495802 2.440436 3.735220 4.258161 3.807285 8 C 2.440435 1.495803 2.564180 3.807286 4.258159 9 H 3.435205 2.158802 1.088010 2.167343 3.417676 10 H 3.877623 3.390587 2.158289 1.089578 2.156199 11 H 3.390586 3.877625 3.417764 2.156200 1.089578 12 H 2.158801 3.435206 3.917838 3.417676 2.167343 13 H 2.180335 2.997424 4.316325 4.906404 4.464886 14 H 2.997434 2.180336 3.199572 4.464887 4.906415 15 S 2.509393 2.509400 3.754928 4.654602 4.654594 16 O 2.990965 2.990976 3.889623 4.572551 4.572535 17 O 3.766467 3.766473 5.044474 6.040675 6.040668 18 H 2.180179 3.359467 4.533552 4.810593 4.093001 19 H 3.359461 2.180178 2.755430 4.092999 4.810582 6 7 8 9 10 6 C 0.000000 7 C 2.564175 0.000000 8 C 3.735217 2.606801 0.000000 9 H 3.917838 4.592528 2.835870 0.000000 10 H 3.417763 5.342333 4.697996 2.487430 0.000000 11 H 2.158289 4.697993 5.342330 4.313971 2.481722 12 H 1.088010 2.835862 4.592523 5.005810 4.313970 13 H 3.199576 1.104808 2.992068 5.115443 5.991091 14 H 4.316340 2.992073 1.104808 3.364576 5.341568 15 S 3.754912 1.793222 1.793224 4.291398 5.640089 16 O 3.889591 2.647232 2.647234 4.408901 5.442166 17 O 5.044459 2.687998 2.688004 5.457650 7.025232 18 H 2.755423 1.103687 3.627291 5.462584 5.871110 19 H 4.533540 3.627289 1.103687 2.629307 4.806620 11 12 13 14 15 11 H 0.000000 12 H 2.487431 0.000000 13 H 5.341570 3.364587 0.000000 14 H 5.991105 5.115461 2.966042 0.000000 15 S 5.640076 4.291371 2.449386 2.449387 0.000000 16 O 5.442138 4.408850 3.596401 3.596402 1.445755 17 O 7.025220 5.457624 2.880585 2.880589 1.441705 18 H 4.806620 2.629287 1.745543 4.078157 2.461732 19 H 5.871095 5.462568 4.078153 1.745543 2.461734 16 17 18 19 16 O 0.000000 17 O 2.481571 0.000000 18 H 2.920464 3.197366 0.000000 19 H 2.920463 3.197377 4.579984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182734 0.7439684 0.6674356 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 344.7315169243 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.868717625839E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088154 -0.000015027 0.002003974 2 6 0.000088056 0.000013986 0.002004011 3 6 0.000665290 -0.000052860 0.000145287 4 6 0.001645684 0.000004921 -0.002471415 5 6 0.001645966 -0.000004066 -0.002471733 6 6 0.000665768 0.000052689 0.000144879 7 6 0.000229267 -0.000436833 0.002244650 8 6 0.000229313 0.000435794 0.002244603 9 1 0.000050595 -0.000004694 0.000027377 10 1 0.000185750 -0.000007487 -0.000392789 11 1 0.000185792 0.000007632 -0.000392845 12 1 0.000050676 0.000004675 0.000027316 13 1 0.000088681 -0.000195190 0.000220237 14 1 0.000088701 0.000195079 0.000220279 15 16 -0.002174777 0.000000141 -0.000533128 16 8 -0.003902512 0.000000321 0.000220938 17 8 0.000116989 0.000001040 -0.003879585 18 1 0.000026303 0.000041378 0.000318993 19 1 0.000026304 -0.000041499 0.000318951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902512 RMS 0.001134141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004119208 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32417 # 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 0.685083 -0.713134 -0.466736 2 6 0 0.685130 0.713241 -0.466520 3 6 0 1.830382 1.414763 -0.110266 4 6 0 2.964076 0.697315 0.303831 5 6 0 2.964024 -0.697598 0.303634 6 6 0 1.830280 -1.414843 -0.110676 7 6 0 -0.679650 -1.304987 -0.622967 8 6 0 -0.679566 1.305231 -0.622551 9 1 0 1.838046 2.502757 -0.108144 10 1 0 3.845817 1.240674 0.642149 11 1 0 3.845722 -1.241119 0.641803 12 1 0 1.837865 -2.502839 -0.108870 13 1 0 -0.951774 -1.492560 -1.677221 14 1 0 -0.951686 1.493162 -1.676743 15 16 0 -1.645468 0.000030 0.136718 16 8 0 -1.400699 -0.000205 1.561587 17 8 0 -3.009851 0.000144 -0.329471 18 1 0 -0.783825 -2.288548 -0.132728 19 1 0 -0.783674 2.288639 -0.131992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442688 1.389479 0.000000 4 C 2.788718 2.405678 1.404090 0.000000 5 C 2.405677 2.788720 2.432802 1.394913 0.000000 6 C 1.389479 2.442689 2.829605 2.432801 1.404089 7 C 1.495725 2.441382 3.736330 4.259684 3.808395 8 C 2.441381 1.495726 2.564035 3.808395 4.259682 9 H 3.435094 2.158707 1.088024 2.167323 3.417552 10 H 3.877787 3.390763 2.158335 1.089571 2.156166 11 H 3.390762 3.877788 3.417735 2.156166 1.089571 12 H 2.158707 3.435095 3.917609 3.417551 2.167323 13 H 2.179926 3.001801 4.318364 4.904488 4.459734 14 H 3.001811 2.179927 3.193728 4.459735 4.904498 15 S 2.510822 2.510827 3.760852 4.664979 4.664972 16 O 2.995471 2.995481 3.903474 4.595622 4.595608 17 O 3.765654 3.765658 5.047480 6.047721 6.047715 18 H 2.179720 3.358568 4.533111 4.811728 4.094863 19 H 3.358562 2.179719 2.756342 4.094860 4.811717 6 7 8 9 10 6 C 0.000000 7 C 2.564032 0.000000 8 C 3.736328 2.610218 0.000000 9 H 3.917608 4.593773 2.834971 0.000000 10 H 3.417734 5.344227 4.699226 2.487355 0.000000 11 H 2.158335 4.699225 5.344224 4.313907 2.481793 12 H 1.088024 2.834964 4.593769 5.005596 4.313907 13 H 3.193733 1.104847 3.002342 5.119341 5.988900 14 H 4.318378 3.002347 1.104847 3.355948 5.334514 15 S 3.760837 1.792483 1.792485 4.296333 5.652333 16 O 3.903446 2.644738 2.644741 4.420667 5.469102 17 O 5.047468 2.686884 2.686889 5.460235 7.034426 18 H 2.756337 1.103892 3.628504 5.461814 5.872770 19 H 4.533099 3.628502 1.103892 2.630557 4.809335 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334516 3.355961 0.000000 14 H 5.988912 5.119359 2.985722 0.000000 15 S 5.652321 4.296309 2.449370 2.449370 0.000000 16 O 5.469077 4.420621 3.594236 3.594237 1.445740 17 O 7.034415 5.460214 2.877548 2.877549 1.441830 18 H 4.809336 2.630541 1.745641 4.088213 2.460207 19 H 5.872755 5.461799 4.088209 1.745641 2.460208 16 17 18 19 16 O 0.000000 17 O 2.483036 0.000000 18 H 2.913374 3.198752 0.000000 19 H 2.913372 3.198761 4.577187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236901 0.7420289 0.6652156 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 344.6357179853 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.874561399680E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143265 -0.000009815 0.001870049 2 6 0.000143187 0.000008922 0.001870079 3 6 0.000686470 -0.000052856 0.000091226 4 6 0.001582677 0.000006540 -0.002373756 5 6 0.001582909 -0.000005769 -0.002374055 6 6 0.000686851 0.000052723 0.000090846 7 6 0.000252235 -0.000348766 0.002120731 8 6 0.000252268 0.000347822 0.002120618 9 1 0.000053269 -0.000004661 0.000020489 10 1 0.000175573 -0.000006969 -0.000374098 11 1 0.000175607 0.000007100 -0.000374150 12 1 0.000053332 0.000004646 0.000020432 13 1 0.000082748 -0.000167608 0.000204390 14 1 0.000082766 0.000167500 0.000204418 15 16 -0.002082201 0.000000127 -0.000317769 16 8 -0.004104308 0.000000258 0.000338298 17 8 0.000180396 0.000000908 -0.003719809 18 1 0.000026480 0.000038006 0.000291054 19 1 0.000026476 -0.000038109 0.000291005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104308 RMS 0.001104914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003816701 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56842 # 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 0.685740 -0.713113 -0.458334 2 6 0 0.685788 0.713216 -0.458118 3 6 0 1.833534 1.414634 -0.109983 4 6 0 2.971335 0.697280 0.293027 5 6 0 2.971284 -0.697559 0.292829 6 6 0 1.833433 -1.414715 -0.110395 7 6 0 -0.678404 -1.306426 -0.613307 8 6 0 -0.678321 1.306665 -0.612892 9 1 0 1.840999 2.502642 -0.107204 10 1 0 3.856415 1.240718 0.622357 11 1 0 3.856322 -1.241157 0.622009 12 1 0 1.840820 -2.502724 -0.107933 13 1 0 -0.947511 -1.501434 -1.667059 14 1 0 -0.947422 1.502031 -1.666578 15 16 0 -1.648982 0.000030 0.136299 16 8 0 -1.415212 -0.000205 1.562985 17 8 0 -3.009225 0.000147 -0.342247 18 1 0 -0.782347 -2.287113 -0.116896 19 1 0 -0.782196 2.287198 -0.116162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426330 0.000000 3 C 2.442558 1.389427 0.000000 4 C 2.788852 2.405868 1.404139 0.000000 5 C 2.405868 2.788853 2.432713 1.394839 0.000000 6 C 1.389426 2.442559 2.829349 2.432713 1.404139 7 C 1.495636 2.442142 3.737290 4.261089 3.809466 8 C 2.442142 1.495637 2.563979 3.809466 4.261087 9 H 3.434967 2.158633 1.088037 2.167297 3.417434 10 H 3.877954 3.390953 2.158383 1.089564 2.156146 11 H 3.390953 3.877955 3.417706 2.156146 1.089564 12 H 2.158633 3.434967 3.917365 3.417434 2.167298 13 H 2.179444 3.005642 4.319972 4.902412 4.454698 14 H 3.005652 2.179445 3.188157 4.454699 4.902422 15 S 2.512586 2.512591 3.766918 4.675259 4.675253 16 O 3.001328 3.001337 3.918538 4.619640 4.619626 17 O 3.764968 3.764971 5.050448 6.054475 6.054470 18 H 2.179297 3.357652 4.532749 4.812979 4.096865 19 H 3.357646 2.179295 2.757435 4.096862 4.812968 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737288 2.613091 0.000000 9 H 3.917365 4.594838 2.834264 0.000000 10 H 3.417705 5.345970 4.700428 2.487290 0.000000 11 H 2.158383 4.700427 5.345967 4.313851 2.481875 12 H 1.088037 2.834259 4.594834 5.005366 4.313850 13 H 3.188162 1.104916 3.011504 5.122652 5.986530 14 H 4.319986 3.011509 1.104916 3.347859 5.327698 15 S 3.766905 1.791859 1.791861 4.301433 5.664358 16 O 3.918512 2.642981 2.642983 4.433586 5.496792 17 O 5.050438 2.685764 2.685768 5.462819 7.043187 18 H 2.757431 1.104072 3.629335 5.461116 5.874538 19 H 4.532738 3.629333 1.104072 2.632043 4.812197 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327701 3.347872 0.000000 14 H 5.986541 5.122669 3.003466 0.000000 15 S 5.664348 4.301412 2.449195 2.449196 0.000000 16 O 5.496769 4.433544 3.592439 3.592440 1.445711 17 O 7.043178 5.462802 2.874115 2.874115 1.441966 18 H 4.812199 2.632029 1.745731 4.097119 2.458900 19 H 5.874524 5.461102 4.097114 1.745731 2.458900 16 17 18 19 16 O 0.000000 17 O 2.484107 0.000000 18 H 2.907313 3.200207 0.000000 19 H 2.907311 3.200214 4.574311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287315 0.7399990 0.6630004 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 344.5325870627 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.880222343582E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180080 -0.000005902 0.001758575 2 6 0.000180017 0.000005118 0.001758601 3 6 0.000693958 -0.000052206 0.000044000 4 6 0.001514972 0.000007735 -0.002283864 5 6 0.001515164 -0.000007027 -0.002284140 6 6 0.000694267 0.000052102 0.000043651 7 6 0.000266100 -0.000289162 0.002029627 8 6 0.000266120 0.000288291 0.002029485 9 1 0.000054761 -0.000004558 0.000014049 10 1 0.000165730 -0.000006499 -0.000357034 11 1 0.000165758 0.000006618 -0.000357082 12 1 0.000054812 0.000004546 0.000013997 13 1 0.000077461 -0.000148850 0.000193560 14 1 0.000077478 0.000148746 0.000193579 15 16 -0.001990443 0.000000113 -0.000161586 16 8 -0.004213197 0.000000222 0.000407947 17 8 0.000243121 0.000000805 -0.003586357 18 1 0.000026924 0.000035966 0.000271521 19 1 0.000026917 -0.000036057 0.000271470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213197 RMS 0.001077843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003632527 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81270 # 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 0.686561 -0.713079 -0.450171 2 6 0 0.686608 0.713178 -0.449955 3 6 0 1.836795 1.414502 -0.109897 4 6 0 2.978481 0.697251 0.282313 5 6 0 2.978431 -0.697527 0.282113 6 6 0 1.836696 -1.414583 -0.110310 7 6 0 -0.677073 -1.307680 -0.603744 8 6 0 -0.676989 1.307915 -0.603330 9 1 0 1.844102 2.502521 -0.106580 10 1 0 3.866723 1.240766 0.602867 11 1 0 3.866632 -1.241198 0.602515 12 1 0 1.843926 -2.502604 -0.107312 13 1 0 -0.943378 -1.509676 -1.656985 14 1 0 -0.943288 1.510268 -1.656504 15 16 0 -1.652436 0.000031 0.136102 16 8 0 -1.430422 -0.000204 1.564626 17 8 0 -3.008363 0.000150 -0.354963 18 1 0 -0.780794 -2.285635 -0.101568 19 1 0 -0.780644 2.285715 -0.100838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426258 0.000000 3 C 2.442422 1.389397 0.000000 4 C 2.788989 2.406065 1.404181 0.000000 5 C 2.406065 2.788990 2.432627 1.394779 0.000000 6 C 1.389397 2.442423 2.829085 2.432626 1.404181 7 C 1.495537 2.442774 3.738140 4.262384 3.810477 8 C 2.442774 1.495538 2.563971 3.810477 4.262383 9 H 3.434828 2.158575 1.088049 2.167269 3.417323 10 H 3.878122 3.391152 2.158431 1.089558 2.156137 11 H 3.391152 3.878122 3.417676 2.156137 1.089558 12 H 2.158575 3.434828 3.917113 3.417323 2.167269 13 H 2.178914 3.009129 4.321303 4.900243 4.449749 14 H 3.009139 2.178915 3.182770 4.449750 4.900252 15 S 2.514587 2.514591 3.773059 4.685390 4.685385 16 O 3.008192 3.008200 3.934479 4.644265 4.644253 17 O 3.764335 3.764338 5.053316 6.060888 6.060884 18 H 2.178896 3.356713 4.532422 4.814262 4.098911 19 H 3.356708 2.178894 2.758637 4.098907 4.814252 6 7 8 9 10 6 C 0.000000 7 C 2.563969 0.000000 8 C 3.738138 2.615595 0.000000 9 H 3.917113 4.595773 2.833680 0.000000 10 H 3.417675 5.347575 4.701567 2.487235 0.000000 11 H 2.158431 4.701567 5.347573 4.313801 2.481963 12 H 1.088049 2.833677 4.595770 5.005125 4.313800 13 H 3.182775 1.105006 3.019929 5.125576 5.984056 14 H 4.321316 3.019934 1.105005 3.340116 5.321051 15 S 3.773048 1.791316 1.791317 4.306638 5.676125 16 O 3.934456 2.641753 2.641755 4.447367 5.524919 17 O 5.053307 2.684627 2.684630 5.465342 7.051479 18 H 2.758634 1.104234 3.629895 5.460453 5.876320 19 H 4.532412 3.629894 1.104234 2.633691 4.815094 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321054 3.340128 0.000000 14 H 5.984067 5.125592 3.019944 0.000000 15 S 5.676116 4.306620 2.448906 2.448906 0.000000 16 O 5.524899 4.447329 3.590891 3.590891 1.445673 17 O 7.051472 5.465328 2.870365 2.870365 1.442111 18 H 4.815096 2.633679 1.745814 4.105253 2.457745 19 H 5.876307 5.460440 4.105249 1.745814 2.457745 16 17 18 19 16 O 0.000000 17 O 2.484899 0.000000 18 H 2.901967 3.201731 0.000000 19 H 2.901966 3.201736 4.571349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334536 0.7379220 0.6608058 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 344.4249735174 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.885719179485E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204044 -0.000002990 0.001663541 2 6 0.000203992 0.000002289 0.001663569 3 6 0.000691472 -0.000051335 0.000004031 4 6 0.001445535 0.000008670 -0.002200838 5 6 0.001445697 -0.000008014 -0.002201092 6 6 0.000691726 0.000051254 0.000003712 7 6 0.000273483 -0.000249093 0.001960536 8 6 0.000273497 0.000248281 0.001960386 9 1 0.000055299 -0.000004442 0.000008389 10 1 0.000156275 -0.000006089 -0.000341496 11 1 0.000156297 0.000006200 -0.000341539 12 1 0.000055340 0.000004433 0.000008341 13 1 0.000072692 -0.000136135 0.000186147 14 1 0.000072707 0.000136035 0.000186161 15 16 -0.001901019 0.000000098 -0.000048752 16 8 -0.004255659 0.000000202 0.000443874 17 8 0.000303674 0.000000721 -0.003470356 18 1 0.000027478 0.000034873 0.000257719 19 1 0.000027470 -0.000034957 0.000257667 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255659 RMS 0.001051398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530680 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05699 # 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 0.687500 -0.713034 -0.442209 2 6 0 0.687547 0.713130 -0.441992 3 6 0 1.840124 1.414367 -0.109985 4 6 0 2.985488 0.697229 0.271682 5 6 0 2.985439 -0.697502 0.271481 6 6 0 1.840026 -1.414448 -0.110400 7 6 0 -0.675679 -1.308812 -0.594212 8 6 0 -0.675596 1.309043 -0.593798 9 1 0 1.847308 2.502397 -0.106243 10 1 0 3.876730 1.240815 0.583653 11 1 0 3.876641 -1.241241 0.583300 12 1 0 1.847135 -2.502480 -0.106977 13 1 0 -0.939373 -1.517529 -1.646909 14 1 0 -0.939282 1.518115 -1.646426 15 16 0 -1.655825 0.000031 0.136072 16 8 0 -1.446135 -0.000203 1.566413 17 8 0 -3.007262 0.000152 -0.367643 18 1 0 -0.779165 -2.284106 -0.086512 19 1 0 -0.779015 2.284181 -0.085784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426163 0.000000 3 C 2.442283 1.389387 0.000000 4 C 2.789127 2.406267 1.404214 0.000000 5 C 2.406266 2.789128 2.432540 1.394731 0.000000 6 C 1.389387 2.442283 2.828814 2.432540 1.404213 7 C 1.495431 2.443319 3.738909 4.263581 3.811419 8 C 2.443318 1.495432 2.563984 3.811418 4.263579 9 H 3.434679 2.158530 1.088061 2.167236 3.417217 10 H 3.878286 3.391355 2.158476 1.089552 2.156136 11 H 3.391355 3.878287 3.417645 2.156136 1.089552 12 H 2.158530 3.434680 3.916854 3.417217 2.167236 13 H 2.178355 3.012396 4.322470 4.898028 4.444863 14 H 3.012405 2.178356 3.177501 4.444864 4.898037 15 S 2.516752 2.516756 3.779225 4.695345 4.695340 16 O 3.015806 3.015814 3.951053 4.669264 4.669253 17 O 3.763703 3.763706 5.056040 6.066936 6.066933 18 H 2.178507 3.355746 4.532099 4.815524 4.100940 19 H 3.355741 2.178506 2.759900 4.100937 4.815515 6 7 8 9 10 6 C 0.000000 7 C 2.563982 0.000000 8 C 3.738908 2.617856 0.000000 9 H 3.916854 4.596618 2.833169 0.000000 10 H 3.417644 5.349056 4.702629 2.487187 0.000000 11 H 2.158477 4.702629 5.349053 4.313755 2.482055 12 H 1.088061 2.833166 4.596616 5.004877 4.313755 13 H 3.177505 1.105110 3.027893 5.128260 5.981531 14 H 4.322482 3.027897 1.105110 3.332576 5.314520 15 S 3.779216 1.790829 1.790830 4.311901 5.687621 16 O 3.951031 2.640901 2.640903 4.461788 5.553273 17 O 5.056033 2.683468 2.683470 5.467761 7.059289 18 H 2.759898 1.104385 3.630260 5.459795 5.878056 19 H 4.532090 3.630259 1.104385 2.635452 4.817958 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314523 3.332588 0.000000 14 H 5.981541 5.128275 3.035644 0.000000 15 S 5.687613 4.311886 2.448533 2.448533 0.000000 16 O 5.553254 4.461754 3.589502 3.589503 1.445630 17 O 7.059283 5.467750 2.866365 2.866364 1.442260 18 H 4.817960 2.635442 1.745894 4.112889 2.456696 19 H 5.878044 5.459783 4.112885 1.745894 2.456697 16 17 18 19 16 O 0.000000 17 O 2.485496 0.000000 18 H 2.897106 3.203325 0.000000 19 H 2.897105 3.203329 4.568287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4379037 0.7358274 0.6586416 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 344.3148874031 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.891062313208E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219012 -0.000000853 0.001580799 2 6 0.000218968 0.000000216 0.001580821 3 6 0.000681826 -0.000050409 -0.000029093 4 6 0.001376229 0.000009405 -0.002123747 5 6 0.001376365 -0.000008789 -0.002123974 6 6 0.000682038 0.000050345 -0.000029387 7 6 0.000276330 -0.000222147 0.001905780 8 6 0.000276341 0.000221382 0.001905636 9 1 0.000055098 -0.000004329 0.000003606 10 1 0.000147223 -0.000005743 -0.000327302 11 1 0.000147242 0.000005846 -0.000327342 12 1 0.000055131 0.000004321 0.000003562 13 1 0.000068372 -0.000127480 0.000180985 14 1 0.000068385 0.000127386 0.000180997 15 16 -0.001814448 0.000000084 0.000032574 16 8 -0.004251329 0.000000191 0.000456273 17 8 0.000361177 0.000000652 -0.003365582 18 1 0.000028024 0.000034424 0.000247721 19 1 0.000028015 -0.000034502 0.000247673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251329 RMS 0.001025003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003485357 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30129 # 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 0.688525 -0.712980 -0.434413 2 6 0 0.688572 0.713073 -0.434197 3 6 0 1.843489 1.414229 -0.110226 4 6 0 2.992345 0.697212 0.261126 5 6 0 2.992297 -0.697482 0.260924 6 6 0 1.843393 -1.414311 -0.110643 7 6 0 -0.674241 -1.309867 -0.584664 8 6 0 -0.674157 1.310094 -0.584251 9 1 0 1.850581 2.502270 -0.106157 10 1 0 3.886440 1.240864 0.564685 11 1 0 3.886352 -1.241285 0.564329 12 1 0 1.850409 -2.502353 -0.106894 13 1 0 -0.935490 -1.525166 -1.636765 14 1 0 -0.935399 1.525747 -1.636281 15 16 0 -1.659146 0.000031 0.136170 16 8 0 -1.462211 -0.000202 1.568276 17 8 0 -3.005923 0.000155 -0.380302 18 1 0 -0.777459 -2.282520 -0.071562 19 1 0 -0.777310 2.282590 -0.070838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426052 0.000000 3 C 2.442141 1.389392 0.000000 4 C 2.789266 2.406470 1.404238 0.000000 5 C 2.406470 2.789266 2.432455 1.394695 0.000000 6 C 1.389392 2.442142 2.828540 2.432454 1.404238 7 C 1.495320 2.443805 3.739619 4.264690 3.812287 8 C 2.443805 1.495320 2.563998 3.812286 4.264688 9 H 3.434524 2.158495 1.088072 2.167200 3.417116 10 H 3.878449 3.391562 2.158520 1.089546 2.156143 11 H 3.391562 3.878449 3.417612 2.156143 1.089546 12 H 2.158495 3.434524 3.916590 3.417116 2.167200 13 H 2.177779 3.015536 4.323551 4.895799 4.440022 14 H 3.015545 2.177780 3.172302 4.440022 4.895807 15 S 2.519030 2.519033 3.785383 4.705109 4.705105 16 O 3.023984 3.023992 3.968078 4.694476 4.694466 17 O 3.763036 3.763038 5.058592 6.072606 6.072603 18 H 2.178125 3.354747 4.531757 4.816733 4.102920 19 H 3.354743 2.178124 2.761193 4.102916 4.816724 6 7 8 9 10 6 C 0.000000 7 C 2.563997 0.000000 8 C 3.739618 2.619961 0.000000 9 H 3.916590 4.597399 2.832694 0.000000 10 H 3.417611 5.350425 4.703604 2.487147 0.000000 11 H 2.158520 4.703605 5.350422 4.313713 2.482150 12 H 1.088072 2.832692 4.597397 5.004624 4.313713 13 H 3.172306 1.105225 3.035586 5.130808 5.978990 14 H 4.323562 3.035590 1.105225 3.325140 5.308064 15 S 3.785374 1.790383 1.790384 4.317187 5.698844 16 O 3.968058 2.640315 2.640317 4.476682 5.581713 17 O 5.058586 2.682287 2.682288 5.470043 7.066614 18 H 2.761192 1.104528 3.630482 5.459122 5.879712 19 H 4.531748 3.630480 1.104528 2.637293 4.820751 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308066 3.325152 0.000000 14 H 5.978999 5.130822 3.050913 0.000000 15 S 5.698837 4.317173 2.448101 2.448101 0.000000 16 O 5.581696 4.476651 3.588207 3.588208 1.445583 17 O 7.066609 5.470033 2.862166 2.862164 1.442412 18 H 4.820754 2.637284 1.745972 4.120217 2.455721 19 H 5.879700 5.459111 4.120213 1.745972 2.455721 16 17 18 19 16 O 0.000000 17 O 2.485961 0.000000 18 H 2.892564 3.204993 0.000000 19 H 2.892564 3.204996 4.565111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421194 0.7337353 0.6565136 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 344.2037325477 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.896257966942E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227700 0.000000684 0.001507429 2 6 0.000227662 -0.000001270 0.001507454 3 6 0.000667151 -0.000049477 -0.000056122 4 6 0.001308163 0.000009985 -0.002051692 5 6 0.001308280 -0.000009402 -0.002051901 6 6 0.000667327 0.000049428 -0.000056387 7 6 0.000276015 -0.000203883 0.001860081 8 6 0.000276023 0.000203157 0.001859949 9 1 0.000054342 -0.000004223 -0.000000334 10 1 0.000138585 -0.000005456 -0.000314273 11 1 0.000138601 0.000005552 -0.000314309 12 1 0.000054370 0.000004218 -0.000000375 13 1 0.000064444 -0.000121489 0.000177266 14 1 0.000064457 0.000121399 0.000177279 15 16 -0.001730926 0.000000072 0.000091029 16 8 -0.004214361 0.000000185 0.000452422 17 8 0.000415185 0.000000595 -0.003267830 18 1 0.000028496 0.000034406 0.000240180 19 1 0.000028487 -0.000034481 0.000240134 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214361 RMS 0.000998511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003480897 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54559 # 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 0.689614 -0.712918 -0.426758 2 6 0 0.689660 0.713009 -0.426541 3 6 0 1.846868 1.414090 -0.110598 4 6 0 2.999046 0.697200 0.250633 5 6 0 2.998998 -0.697467 0.250430 6 6 0 1.846772 -1.414172 -0.111016 7 6 0 -0.672769 -1.310873 -0.575069 8 6 0 -0.672685 1.311097 -0.574657 9 1 0 1.853890 2.502141 -0.106288 10 1 0 3.895860 1.240915 0.545929 11 1 0 3.895773 -1.241330 0.545571 12 1 0 1.853720 -2.502225 -0.107027 13 1 0 -0.931724 -1.532705 -1.626508 14 1 0 -0.931632 1.533280 -1.626023 15 16 0 -1.662400 0.000031 0.136364 16 8 0 -1.478553 -0.000202 1.570161 17 8 0 -3.004347 0.000157 -0.392951 18 1 0 -0.775681 -2.280870 -0.056608 19 1 0 -0.775532 2.280936 -0.055886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425927 0.000000 3 C 2.441999 1.389412 0.000000 4 C 2.789403 2.406674 1.404255 0.000000 5 C 2.406674 2.789404 2.432368 1.394667 0.000000 6 C 1.389412 2.441999 2.828261 2.432368 1.404255 7 C 1.495203 2.444253 3.740284 4.265720 3.813081 8 C 2.444253 1.495203 2.564002 3.813081 4.265719 9 H 3.434363 2.158469 1.088083 2.167161 3.417018 10 H 3.878608 3.391770 2.158561 1.089541 2.156155 11 H 3.391769 3.878608 3.417575 2.156155 1.089541 12 H 2.158469 3.434363 3.916322 3.417018 2.167161 13 H 2.177197 3.018615 4.324599 4.893576 4.435211 14 H 3.018623 2.177198 3.167141 4.435211 4.893584 15 S 2.521383 2.521386 3.791506 4.714678 4.714674 16 O 3.032589 3.032596 3.985423 4.719790 4.719781 17 O 3.762308 3.762309 5.060950 6.077894 6.077892 18 H 2.177745 3.353712 4.531380 4.817869 4.104831 19 H 3.353708 2.177744 2.762498 4.104828 4.817861 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740283 2.621970 0.000000 9 H 3.916322 4.598134 2.832232 0.000000 10 H 3.417575 5.351694 4.704492 2.487111 0.000000 11 H 2.158561 4.704492 5.351692 4.313674 2.482244 12 H 1.088083 2.832230 4.598132 5.004366 4.313674 13 H 3.167145 1.105346 3.043140 5.133293 5.976455 14 H 4.324610 3.043144 1.105346 3.317743 5.301654 15 S 3.791498 1.789966 1.789967 4.322468 5.709798 16 O 3.985405 2.639917 2.639919 4.491923 5.610146 17 O 5.060945 2.681086 2.681086 5.472162 7.073459 18 H 2.762497 1.104666 3.630594 5.458416 5.881268 19 H 4.531372 3.630592 1.104666 2.639191 4.823456 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.301656 3.317753 0.000000 14 H 5.976464 5.133306 3.065986 0.000000 15 S 5.709792 4.322456 2.447629 2.447629 0.000000 16 O 5.610131 4.491895 3.586960 3.586960 1.445536 17 O 7.073455 5.472155 2.857813 2.857811 1.442565 18 H 4.823458 2.639183 1.746049 4.127364 2.454795 19 H 5.881258 5.458407 4.127360 1.746049 2.454796 16 17 18 19 16 O 0.000000 17 O 2.486334 0.000000 18 H 2.888227 3.206737 0.000000 19 H 2.888227 3.206740 4.561806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461303 0.7316594 0.6544255 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 344.0924851606 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.901310272598E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231997 0.000001774 0.001441351 2 6 0.000231964 -0.000002320 0.001441374 3 6 0.000649038 -0.000048556 -0.000077892 4 6 0.001241977 0.000010458 -0.001983890 5 6 0.001242075 -0.000009904 -0.001984079 6 6 0.000649187 0.000048518 -0.000078136 7 6 0.000273503 -0.000191264 0.001819897 8 6 0.000273509 0.000190572 0.001819779 9 1 0.000053183 -0.000004126 -0.000003522 10 1 0.000130356 -0.000005218 -0.000302233 11 1 0.000130370 0.000005309 -0.000302266 12 1 0.000053207 0.000004122 -0.000003559 13 1 0.000060863 -0.000117203 0.000174446 14 1 0.000060876 0.000117117 0.000174459 15 16 -0.001650508 0.000000061 0.000132875 16 8 -0.004154792 0.000000182 0.000437464 17 8 0.000465486 0.000000548 -0.003174370 18 1 0.000028859 0.000034675 0.000234172 19 1 0.000028850 -0.000034747 0.000234129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154792 RMS 0.000971949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507650 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78989 # 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 0.690748 -0.712852 -0.419220 2 6 0 0.690795 0.712939 -0.419004 3 6 0 1.850243 1.413949 -0.111084 4 6 0 3.005589 0.697191 0.240193 5 6 0 3.005541 -0.697456 0.239989 6 6 0 1.850148 -1.414031 -0.111503 7 6 0 -0.671273 -1.311852 -0.565408 8 6 0 -0.671190 1.312072 -0.564996 9 1 0 1.857213 2.502011 -0.106604 10 1 0 3.904999 1.240965 0.527354 11 1 0 3.904913 -1.241375 0.526994 12 1 0 1.857044 -2.502095 -0.107346 13 1 0 -0.928066 -1.540225 -1.616109 14 1 0 -0.927973 1.540796 -1.615623 15 16 0 -1.665587 0.000031 0.136634 16 8 0 -1.495089 -0.000201 1.572032 17 8 0 -3.002534 0.000159 -0.405595 18 1 0 -0.773835 -2.279151 -0.041575 19 1 0 -0.773687 2.279211 -0.040856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425791 0.000000 3 C 2.441855 1.389442 0.000000 4 C 2.789540 2.406878 1.404265 0.000000 5 C 2.406877 2.789540 2.432282 1.394647 0.000000 6 C 1.389442 2.441856 2.827980 2.432282 1.404265 7 C 1.495084 2.444677 3.740915 4.266681 3.813805 8 C 2.444677 1.495084 2.563989 3.813805 4.266679 9 H 3.434197 2.158449 1.088093 2.167120 3.416924 10 H 3.878764 3.391978 2.158599 1.089537 2.156172 11 H 3.391978 3.878764 3.417537 2.156172 1.089537 12 H 2.158449 3.434197 3.916051 3.416924 2.167120 13 H 2.176614 3.021675 4.325650 4.891373 4.430421 14 H 3.021682 2.176615 3.161995 4.430421 4.891380 15 S 2.523785 2.523788 3.797577 4.724049 4.724046 16 O 3.041519 3.041526 4.002992 4.745129 4.745121 17 O 3.761503 3.761504 5.063100 6.082798 6.082796 18 H 2.177364 3.352640 4.530961 4.818926 4.106668 19 H 3.352636 2.177363 2.763805 4.106665 4.818919 6 7 8 9 10 6 C 0.000000 7 C 2.563988 0.000000 8 C 3.740914 2.623925 0.000000 9 H 3.916051 4.598836 2.831766 0.000000 10 H 3.417536 5.352875 4.705294 2.487080 0.000000 11 H 2.158599 4.705294 5.352873 4.313636 2.482339 12 H 1.088093 2.831764 4.598835 5.004105 4.313636 13 H 3.161999 1.105472 3.050644 5.135763 5.973941 14 H 4.325660 3.050647 1.105472 3.310337 5.295268 15 S 3.797570 1.789570 1.789571 4.327723 5.720490 16 O 4.002976 2.639650 2.639652 4.507417 5.638510 17 O 5.063097 2.679868 2.679868 5.474103 7.079831 18 H 2.763804 1.104801 3.630618 5.457669 5.882719 19 H 4.530953 3.630617 1.104801 2.641135 4.826066 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295271 3.310347 0.000000 14 H 5.973949 5.135775 3.081021 0.000000 15 S 5.720484 4.327712 2.447128 2.447128 0.000000 16 O 5.638496 4.507391 3.585726 3.585727 1.445489 17 O 7.079828 5.474097 2.853340 2.853338 1.442720 18 H 4.826069 2.641128 1.746126 4.134414 2.453905 19 H 5.882710 5.457660 4.134411 1.746126 2.453905 16 17 18 19 16 O 0.000000 17 O 2.486644 0.000000 18 H 2.884016 3.208561 0.000000 19 H 2.884016 3.208563 4.558362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499595 0.7296087 0.6523791 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 343.9818219940 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.906222310030E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233237 0.000002507 0.001381043 2 6 0.000233207 -0.000003018 0.001381069 3 6 0.000628626 -0.000047644 -0.000095238 4 6 0.001178024 0.000010829 -0.001919653 5 6 0.001178109 -0.000010298 -0.001919824 6 6 0.000628753 0.000047615 -0.000095460 7 6 0.000269470 -0.000182247 0.001782900 8 6 0.000269476 0.000181584 0.001782797 9 1 0.000051739 -0.000004036 -0.000006063 10 1 0.000122524 -0.000005021 -0.000291031 11 1 0.000122535 0.000005109 -0.000291060 12 1 0.000051758 0.000004033 -0.000006097 13 1 0.000057589 -0.000113973 0.000172161 14 1 0.000057601 0.000113892 0.000172175 15 16 -0.001573172 0.000000053 0.000162629 16 8 -0.004079683 0.000000179 0.000415026 17 8 0.000512016 0.000000506 -0.003083490 18 1 0.000029100 0.000035129 0.000229079 19 1 0.000029092 -0.000035199 0.000229039 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079683 RMS 0.000945397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003557217 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03419 # 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 0.691917 -0.712781 -0.411784 2 6 0 0.691964 0.712865 -0.411567 3 6 0 1.853601 1.413807 -0.111667 4 6 0 3.011973 0.697186 0.229797 5 6 0 3.011926 -0.697447 0.229592 6 6 0 1.853507 -1.413890 -0.112088 7 6 0 -0.669759 -1.312817 -0.555668 8 6 0 -0.669676 1.313034 -0.555257 9 1 0 1.860534 2.501879 -0.107077 10 1 0 3.913868 1.241015 0.508934 11 1 0 3.913783 -1.241419 0.508572 12 1 0 1.860366 -2.501963 -0.107821 13 1 0 -0.924507 -1.547778 -1.605550 14 1 0 -0.924413 1.548344 -1.605063 15 16 0 -1.668707 0.000031 0.136961 16 8 0 -1.511768 -0.000200 1.573860 17 8 0 -3.000489 0.000161 -0.418234 18 1 0 -0.771927 -2.277356 -0.026417 19 1 0 -0.771779 2.277412 -0.025700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425646 0.000000 3 C 2.441712 1.389483 0.000000 4 C 2.789676 2.407081 1.404268 0.000000 5 C 2.407081 2.789676 2.432195 1.394633 0.000000 6 C 1.389483 2.441712 2.827697 2.432194 1.404268 7 C 1.494961 2.445086 3.741519 4.267578 3.814462 8 C 2.445086 1.494962 2.563953 3.814462 4.267577 9 H 3.434028 2.158435 1.088104 2.167075 3.416832 10 H 3.878918 3.392187 2.158634 1.089532 2.156192 11 H 3.392187 3.878918 3.417495 2.156192 1.089532 12 H 2.158435 3.434028 3.915778 3.416832 2.167075 13 H 2.176035 3.024745 4.326727 4.889197 4.425643 14 H 3.024752 2.176035 3.156849 4.425643 4.889203 15 S 2.526216 2.526219 3.803582 4.733224 4.733221 16 O 3.050702 3.050708 4.020713 4.770439 4.770432 17 O 3.760610 3.760611 5.065034 6.087322 6.087320 18 H 2.176981 3.351528 4.530492 4.819901 4.108430 19 H 3.351525 2.176980 2.765108 4.108427 4.819895 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741518 2.625851 0.000000 9 H 3.915778 4.599514 2.831286 0.000000 10 H 3.417495 5.353977 4.706013 2.487053 0.000000 11 H 2.158634 4.706013 5.353975 4.313599 2.482434 12 H 1.088104 2.831285 4.599512 5.003843 4.313599 13 H 3.156853 1.105602 3.058153 5.138249 5.971456 14 H 4.326736 3.058156 1.105602 3.302896 5.288894 15 S 3.803576 1.789190 1.789191 4.332936 5.730929 16 O 4.020698 2.639475 2.639477 4.523093 5.666763 17 O 5.065031 2.678638 2.678637 5.475851 7.085738 18 H 2.765107 1.104935 3.630568 5.456872 5.884064 19 H 4.530485 3.630567 1.104935 2.643118 4.828585 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288896 3.302905 0.000000 14 H 5.971463 5.138260 3.096122 0.000000 15 S 5.730924 4.332927 2.446608 2.446608 0.000000 16 O 5.666751 4.523070 3.584483 3.584484 1.445443 17 O 7.085735 5.475846 2.848778 2.848775 1.442874 18 H 4.828587 2.643112 1.746203 4.141420 2.453039 19 H 5.884055 5.456864 4.141417 1.746203 2.453039 16 17 18 19 16 O 0.000000 17 O 2.486911 0.000000 18 H 2.879877 3.210467 0.000000 19 H 2.879878 3.210468 4.554769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536253 0.7275890 0.6503756 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 343.8722106746 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.910996620785E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232336 0.000002969 0.001325374 2 6 0.000232312 -0.000003450 0.001325398 3 6 0.000606764 -0.000046740 -0.000108900 4 6 0.001116456 0.000011126 -0.001858415 5 6 0.001116530 -0.000010617 -0.001858571 6 6 0.000606873 0.000046719 -0.000109101 7 6 0.000264384 -0.000175472 0.001747601 8 6 0.000264389 0.000174836 0.001747514 9 1 0.000050099 -0.000003952 -0.000008064 10 1 0.000115069 -0.000004859 -0.000280532 11 1 0.000115078 0.000004942 -0.000280558 12 1 0.000050116 0.000003949 -0.000008095 13 1 0.000054586 -0.000111373 0.000170172 14 1 0.000054597 0.000111296 0.000170187 15 16 -0.001498853 0.000000043 0.000183545 16 8 -0.003993978 0.000000177 0.000387649 17 8 0.000554816 0.000000473 -0.002994161 18 1 0.000029218 0.000035699 0.000224497 19 1 0.000029210 -0.000035767 0.000224461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993978 RMS 0.000918946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003629170 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27849 # 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 0.693112 -0.712706 -0.404434 2 6 0 0.693158 0.712788 -0.404217 3 6 0 1.856934 1.413665 -0.112335 4 6 0 3.018202 0.697183 0.219436 5 6 0 3.018155 -0.697442 0.219231 6 6 0 1.856840 -1.413747 -0.112756 7 6 0 -0.668232 -1.313776 -0.545842 8 6 0 -0.668149 1.313989 -0.545431 9 1 0 1.863838 2.501747 -0.107683 10 1 0 3.922475 1.241064 0.490646 11 1 0 3.922391 -1.241463 0.490282 12 1 0 1.863672 -2.501831 -0.108429 13 1 0 -0.921041 -1.555396 -1.594819 14 1 0 -0.920946 1.555957 -1.594331 15 16 0 -1.671761 0.000031 0.137335 16 8 0 -1.528555 -0.000200 1.575623 17 8 0 -2.998212 0.000163 -0.430867 18 1 0 -0.769961 -2.275484 -0.011106 19 1 0 -0.769814 2.275534 -0.010391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425494 0.000000 3 C 2.441569 1.389532 0.000000 4 C 2.789811 2.407284 1.404265 0.000000 5 C 2.407284 2.789811 2.432107 1.394625 0.000000 6 C 1.389531 2.441569 2.827413 2.432106 1.404265 7 C 1.494837 2.445486 3.742102 4.268419 3.815056 8 C 2.445486 1.494837 2.563893 3.815055 4.268418 9 H 3.433857 2.158425 1.088114 2.167028 3.416743 10 H 3.879069 3.392395 2.158666 1.089528 2.156216 11 H 3.392395 3.879069 3.417450 2.156216 1.089528 12 H 2.158425 3.433857 3.915504 3.416743 2.167028 13 H 2.175461 3.027843 4.327843 4.887051 4.420873 14 H 3.027849 2.175462 3.151694 4.420874 4.887057 15 S 2.528662 2.528664 3.809512 4.742206 4.742203 16 O 3.060081 3.060086 4.038533 4.795684 4.795677 17 O 3.759622 3.759622 5.066744 6.091467 6.091466 18 H 2.176595 3.350377 4.529972 4.820796 4.110121 19 H 3.350374 2.176594 2.766408 4.110118 4.820790 6 7 8 9 10 6 C 0.000000 7 C 2.563893 0.000000 8 C 3.742101 2.627764 0.000000 9 H 3.915504 4.600171 2.830786 0.000000 10 H 3.417450 5.355008 4.706655 2.487028 0.000000 11 H 2.158666 4.706655 5.355006 4.313563 2.482527 12 H 1.088114 2.830785 4.600170 5.003579 4.313563 13 H 3.151697 1.105733 3.065704 5.140772 5.969003 14 H 4.327851 3.065706 1.105733 3.295400 5.282519 15 S 3.809507 1.788823 1.788824 4.338096 5.741121 16 O 4.038520 2.639366 2.639368 4.538897 5.694879 17 O 5.066742 2.677398 2.677398 5.477400 7.091188 18 H 2.766407 1.105067 3.630452 5.456021 5.885306 19 H 4.529966 3.630451 1.105068 2.645139 4.831019 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282521 3.295409 0.000000 14 H 5.969010 5.140782 3.111353 0.000000 15 S 5.741117 4.338088 2.446077 2.446077 0.000000 16 O 5.694868 4.538876 3.583213 3.583214 1.445401 17 O 7.091185 5.477396 2.844150 2.844148 1.443027 18 H 4.831021 2.645133 1.746281 4.148413 2.452192 19 H 5.885298 5.456013 4.148411 1.746281 2.452192 16 17 18 19 16 O 0.000000 17 O 2.487147 0.000000 18 H 2.875776 3.212456 0.000000 19 H 2.875777 3.212456 4.551018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571421 0.7256043 0.6484153 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 343.7639735553 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.915635463596E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.94D-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 0.000229936 0.000003224 0.001273482 2 6 0.000229915 -0.000003680 0.001273503 3 6 0.000584057 -0.000045845 -0.000119529 4 6 0.001057315 0.000011362 -0.001799704 5 6 0.001057378 -0.000010871 -0.001799846 6 6 0.000584150 0.000045829 -0.000119712 7 6 0.000258575 -0.000170050 0.001713077 8 6 0.000258579 0.000169438 0.001713005 9 1 0.000048330 -0.000003871 -0.000009619 10 1 0.000107971 -0.000004723 -0.000270625 11 1 0.000107979 0.000004803 -0.000270648 12 1 0.000048345 0.000003870 -0.000009647 13 1 0.000051819 -0.000109122 0.000168327 14 1 0.000051830 0.000109049 0.000168344 15 16 -0.001427455 0.000000039 0.000197958 16 8 -0.003901135 0.000000173 0.000357135 17 8 0.000593978 0.000000441 -0.002905808 18 1 0.000029220 0.000036336 0.000220170 19 1 0.000029213 -0.000036403 0.000220137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901135 RMS 0.000892671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003718375 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52280 # 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 0.694326 -0.712629 -0.397159 2 6 0 0.694372 0.712708 -0.396942 3 6 0 1.860233 1.413522 -0.113076 4 6 0 3.024275 0.697183 0.209105 5 6 0 3.024229 -0.697439 0.208899 6 6 0 1.860140 -1.413605 -0.113498 7 6 0 -0.666695 -1.314733 -0.535926 8 6 0 -0.666611 1.314942 -0.535516 9 1 0 1.867116 2.501615 -0.108401 10 1 0 3.930831 1.241113 0.472469 11 1 0 3.930748 -1.241507 0.472104 12 1 0 1.866951 -2.501699 -0.109149 13 1 0 -0.917659 -1.563099 -1.583910 14 1 0 -0.917563 1.563654 -1.583420 15 16 0 -1.674751 0.000031 0.137744 16 8 0 -1.545422 -0.000199 1.577307 17 8 0 -2.995708 0.000165 -0.443493 18 1 0 -0.767944 -2.273528 0.004376 19 1 0 -0.767797 2.273574 0.005088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425337 0.000000 3 C 2.441426 1.389587 0.000000 4 C 2.789945 2.407485 1.404257 0.000000 5 C 2.407485 2.789945 2.432018 1.394622 0.000000 6 C 1.389587 2.441426 2.827127 2.432018 1.404257 7 C 1.494712 2.445882 3.742666 4.269209 3.815591 8 C 2.445882 1.494712 2.563809 3.815591 4.269208 9 H 3.433683 2.158419 1.088124 2.166979 3.416655 10 H 3.879217 3.392603 2.158695 1.089524 2.156242 11 H 3.392603 3.879217 3.417403 2.156242 1.089524 12 H 2.158419 3.433683 3.915229 3.416655 2.166979 13 H 2.174895 3.030979 4.329008 4.884938 4.416108 14 H 3.030984 2.174896 3.146522 4.416108 4.884943 15 S 2.531113 2.531114 3.815361 4.750996 4.750994 16 O 3.069616 3.069621 4.056413 4.820835 4.820829 17 O 3.758533 3.758534 5.068227 6.095238 6.095237 18 H 2.176206 3.349184 4.529399 4.821615 4.111747 19 H 3.349181 2.176205 2.767705 4.111745 4.821609 6 7 8 9 10 6 C 0.000000 7 C 2.563809 0.000000 8 C 3.742665 2.629675 0.000000 9 H 3.915229 4.600814 2.830264 0.000000 10 H 3.417403 5.355974 4.707224 2.487005 0.000000 11 H 2.158695 4.707225 5.355972 4.313527 2.482620 12 H 1.088124 2.830263 4.600813 5.003314 4.313527 13 H 3.146526 1.105865 3.073317 5.143345 5.966586 14 H 4.329015 3.073319 1.105865 3.287840 5.276139 15 S 3.815356 1.788467 1.788467 4.343194 5.751076 16 O 4.056401 2.639302 2.639304 4.554789 5.722837 17 O 5.068225 2.676155 2.676154 5.478741 7.096188 18 H 2.767704 1.105200 3.630272 5.455113 5.886451 19 H 4.529393 3.630271 1.105200 2.647197 4.833376 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276140 3.287848 0.000000 14 H 5.966592 5.143354 3.126753 0.000000 15 S 5.751072 4.343186 2.445538 2.445538 0.000000 16 O 5.722827 4.554769 3.581904 3.581905 1.445361 17 O 7.096186 5.478738 2.839478 2.839475 1.443179 18 H 4.833378 2.647192 1.746361 4.155413 2.451359 19 H 5.886444 5.455106 4.155410 1.746361 2.451359 16 17 18 19 16 O 0.000000 17 O 2.487361 0.000000 18 H 2.871691 3.214530 0.000000 19 H 2.871692 3.214530 4.547103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605215 0.7236570 0.6464982 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 343.6573319770 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.920140944303E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226474 0.000003333 0.001224703 2 6 0.000226454 -0.000003764 0.001224722 3 6 0.000560953 -0.000044957 -0.000127674 4 6 0.001000558 0.000011564 -0.001743139 5 6 0.001000612 -0.000011090 -0.001743268 6 6 0.000561033 0.000044947 -0.000127840 7 6 0.000252273 -0.000165406 0.001678778 8 6 0.000252279 0.000164815 0.001678720 9 1 0.000046484 -0.000003794 -0.000010811 10 1 0.000101209 -0.000004610 -0.000261216 11 1 0.000101216 0.000004686 -0.000261237 12 1 0.000046496 0.000003793 -0.000010837 13 1 0.000049259 -0.000107046 0.000166531 14 1 0.000049269 0.000106975 0.000166549 15 16 -0.001358871 0.000000032 0.000207556 16 8 -0.003803572 0.000000170 0.000324753 17 8 0.000629643 0.000000416 -0.002818138 18 1 0.000029118 0.000037007 0.000215939 19 1 0.000029111 -0.000037073 0.000215908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803572 RMS 0.000866633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003823070 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76710 # 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 0.695554 -0.712549 -0.389950 2 6 0 0.695600 0.712626 -0.389733 3 6 0 1.863494 1.413380 -0.113880 4 6 0 3.030197 0.697185 0.198798 5 6 0 3.030151 -0.697438 0.198591 6 6 0 1.863401 -1.413462 -0.114304 7 6 0 -0.665150 -1.315692 -0.525920 8 6 0 -0.665067 1.315898 -0.525510 9 1 0 1.870361 2.501482 -0.109215 10 1 0 3.938943 1.241161 0.454389 11 1 0 3.938860 -1.241550 0.454023 12 1 0 1.870197 -2.501566 -0.109964 13 1 0 -0.914355 -1.570897 -1.572820 14 1 0 -0.914258 1.571447 -1.572329 15 16 0 -1.677677 0.000032 0.138183 16 8 0 -1.562349 -0.000198 1.578898 17 8 0 -2.992979 0.000167 -0.456107 18 1 0 -0.765880 -2.271488 0.020034 19 1 0 -0.765733 2.271529 0.020745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425175 0.000000 3 C 2.441285 1.389650 0.000000 4 C 2.790078 2.407686 1.404243 0.000000 5 C 2.407686 2.790078 2.431929 1.394624 0.000000 6 C 1.389650 2.441285 2.826842 2.431929 1.404243 7 C 1.494585 2.446275 3.743214 4.269951 3.816072 8 C 2.446275 1.494585 2.563700 3.816071 4.269950 9 H 3.433509 2.158416 1.088134 2.166928 3.416570 10 H 3.879364 3.392811 2.158722 1.089521 2.156270 11 H 3.392811 3.879364 3.417354 2.156270 1.089521 12 H 2.158416 3.433509 3.914954 3.416570 2.166928 13 H 2.174338 3.034160 4.330226 4.882859 4.411344 14 H 3.034165 2.174339 3.141332 4.411344 4.882864 15 S 2.533559 2.533561 3.821123 4.759599 4.759596 16 O 3.079274 3.079279 4.074321 4.845874 4.845869 17 O 3.757341 3.757342 5.069479 6.098638 6.098637 18 H 2.175814 3.347950 4.528773 4.822362 4.113315 19 H 3.347947 2.175813 2.769003 4.113313 4.822357 6 7 8 9 10 6 C 0.000000 7 C 2.563700 0.000000 8 C 3.743213 2.631590 0.000000 9 H 3.914954 4.601443 2.829718 0.000000 10 H 3.417354 5.356881 4.707727 2.486984 0.000000 11 H 2.158722 4.707727 5.356880 4.313492 2.482710 12 H 1.088134 2.829717 4.601442 5.003048 4.313492 13 H 3.141334 1.105998 3.081004 5.145974 5.964205 14 H 4.330232 3.081006 1.105998 3.280209 5.269747 15 S 3.821119 1.788119 1.788120 4.348222 5.760799 16 O 4.074310 2.639270 2.639272 4.570736 5.750626 17 O 5.069477 2.674910 2.674909 5.479871 7.100747 18 H 2.769002 1.105332 3.630030 5.454146 5.887505 19 H 4.528768 3.630029 1.105332 2.649294 4.835667 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269749 3.280216 0.000000 14 H 5.964211 5.145983 3.142344 0.000000 15 S 5.760796 4.348215 2.444996 2.444996 0.000000 16 O 5.750617 4.570718 3.580546 3.580547 1.445324 17 O 7.100745 5.479869 2.834778 2.834775 1.443329 18 H 4.835669 2.649289 1.746441 4.162426 2.450538 19 H 5.887499 5.454140 4.162424 1.746441 2.450538 16 17 18 19 16 O 0.000000 17 O 2.487559 0.000000 18 H 2.867608 3.216690 0.000000 19 H 2.867609 3.216691 4.543017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637729 0.7217486 0.6446242 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 343.5524377525 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.924515084951E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222303 0.000003253 0.001178527 2 6 0.000222285 -0.000003663 0.001178549 3 6 0.000537670 -0.000044075 -0.000133809 4 6 0.000946162 0.000011659 -0.001688406 5 6 0.000946209 -0.000011201 -0.001688523 6 6 0.000537739 0.000044071 -0.000133959 7 6 0.000245636 -0.000161179 0.001644395 8 6 0.000245641 0.000160608 0.001644348 9 1 0.000044596 -0.000003718 -0.000011708 10 1 0.000094761 -0.000004514 -0.000252227 11 1 0.000094766 0.000004587 -0.000252245 12 1 0.000044606 0.000003718 -0.000011731 13 1 0.000046880 -0.000105033 0.000164727 14 1 0.000046890 0.000104965 0.000164746 15 16 -0.001292971 0.000000028 0.000213576 16 8 -0.003702985 0.000000166 0.000291396 17 8 0.000661970 0.000000392 -0.002731045 18 1 0.000028924 0.000037690 0.000211709 19 1 0.000028918 -0.000037754 0.000211680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702985 RMS 0.000840878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003941544 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01140 # 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 0.696793 -0.712468 -0.382800 2 6 0 0.696839 0.712542 -0.382583 3 6 0 1.866711 1.413237 -0.114741 4 6 0 3.035969 0.697189 0.188510 5 6 0 3.035923 -0.697439 0.188302 6 6 0 1.866619 -1.413319 -0.115165 7 6 0 -0.663600 -1.316654 -0.515822 8 6 0 -0.663516 1.316857 -0.515413 9 1 0 1.873566 2.501349 -0.110111 10 1 0 3.946817 1.241208 0.436393 11 1 0 3.946735 -1.241592 0.436025 12 1 0 1.873402 -2.501434 -0.110862 13 1 0 -0.911124 -1.578795 -1.561547 14 1 0 -0.911027 1.579341 -1.561055 15 16 0 -1.680541 0.000032 0.138645 16 8 0 -1.579320 -0.000197 1.580386 17 8 0 -2.990027 0.000169 -0.468706 18 1 0 -0.763773 -2.269359 0.035874 19 1 0 -0.763626 2.269395 0.036582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425010 0.000000 3 C 2.441144 1.389717 0.000000 4 C 2.790210 2.407886 1.404225 0.000000 5 C 2.407885 2.790210 2.431840 1.394629 0.000000 6 C 1.389717 2.441144 2.826556 2.431840 1.404225 7 C 1.494458 2.446668 3.743748 4.270651 3.816502 8 C 2.446668 1.494458 2.563568 3.816502 4.270650 9 H 3.433333 2.158416 1.088144 2.166875 3.416486 10 H 3.879508 3.393018 2.158746 1.089517 2.156300 11 H 3.393018 3.879508 3.417303 2.156300 1.089517 12 H 2.158416 3.433333 3.914678 3.416486 2.166875 13 H 2.173791 3.037389 4.331498 4.880814 4.406579 14 H 3.037393 2.173791 3.136119 4.406580 4.880819 15 S 2.535996 2.535997 3.826794 4.768016 4.768014 16 O 3.089032 3.089036 4.092235 4.870787 4.870782 17 O 3.756044 3.756044 5.070499 6.101671 6.101670 18 H 2.175419 3.346674 4.528095 4.823043 4.114833 19 H 3.346672 2.175419 2.770303 4.114831 4.823038 6 7 8 9 10 6 C 0.000000 7 C 2.563568 0.000000 8 C 3.743747 2.633511 0.000000 9 H 3.914678 4.602061 2.829148 0.000000 10 H 3.417303 5.357735 4.708167 2.486965 0.000000 11 H 2.158746 4.708167 5.357734 4.313456 2.482800 12 H 1.088144 2.829147 4.602060 5.002783 4.313456 13 H 3.136122 1.106131 3.088771 5.148664 5.961860 14 H 4.331504 3.088773 1.106131 3.272506 5.263343 15 S 3.826790 1.787780 1.787780 4.353176 5.770297 16 O 4.092225 2.639260 2.639262 4.586713 5.778236 17 O 5.070498 2.673668 2.673668 5.480787 7.104870 18 H 2.770303 1.105463 3.629726 5.453121 5.888476 19 H 4.528090 3.629725 1.105464 2.651434 4.837902 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263344 3.272512 0.000000 14 H 5.961865 5.148672 3.158136 0.000000 15 S 5.770294 4.353170 2.444453 2.444453 0.000000 16 O 5.778227 4.586698 3.579134 3.579135 1.445290 17 O 7.104869 5.480785 2.830064 2.830062 1.443478 18 H 4.837903 2.651430 1.746524 4.169455 2.449727 19 H 5.888470 5.453115 4.169453 1.746524 2.449727 16 17 18 19 16 O 0.000000 17 O 2.487744 0.000000 18 H 2.863517 3.218938 0.000000 19 H 2.863519 3.218938 4.538754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669039 0.7198799 0.6427929 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 343.4493947306 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.928759860763E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217571 0.000003131 0.001134545 2 6 0.000217557 -0.000003522 0.001134566 3 6 0.000514555 -0.000043202 -0.000138285 4 6 0.000893969 0.000011776 -0.001635268 5 6 0.000894009 -0.000011331 -0.001635372 6 6 0.000514613 0.000043202 -0.000138418 7 6 0.000238779 -0.000157146 0.001609769 8 6 0.000238785 0.000156594 0.001609732 9 1 0.000042693 -0.000003645 -0.000012368 10 1 0.000088609 -0.000004432 -0.000243598 11 1 0.000088614 0.000004503 -0.000243615 12 1 0.000042702 0.000003646 -0.000012389 13 1 0.000044657 -0.000103020 0.000162882 14 1 0.000044666 0.000102955 0.000162901 15 16 -0.001229636 0.000000022 0.000216905 16 8 -0.003600566 0.000000162 0.000257712 17 8 0.000691126 0.000000373 -0.002644525 18 1 0.000028652 0.000038368 0.000207427 19 1 0.000028646 -0.000038430 0.000207400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600566 RMS 0.000815441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004073452 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25571 # 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 0.698040 -0.712385 -0.375702 2 6 0 0.698086 0.712457 -0.375485 3 6 0 1.869883 1.413095 -0.115651 4 6 0 3.041592 0.697195 0.178239 5 6 0 3.041547 -0.697442 0.178030 6 6 0 1.869791 -1.413177 -0.116077 7 6 0 -0.662046 -1.317620 -0.505635 8 6 0 -0.661962 1.317819 -0.505226 9 1 0 1.876726 2.501217 -0.111076 10 1 0 3.954460 1.241254 0.418469 11 1 0 3.954378 -1.241633 0.418100 12 1 0 1.876563 -2.501301 -0.111829 13 1 0 -0.907962 -1.586796 -1.550092 14 1 0 -0.907863 1.587338 -1.549598 15 16 0 -1.683342 0.000032 0.139127 16 8 0 -1.596325 -0.000197 1.581765 17 8 0 -2.986853 0.000171 -0.481284 18 1 0 -0.761627 -2.267139 0.051893 19 1 0 -0.761480 2.267170 0.052600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424842 0.000000 3 C 2.441005 1.389790 0.000000 4 C 2.790341 2.408084 1.404203 0.000000 5 C 2.408084 2.790341 2.431750 1.394637 0.000000 6 C 1.389790 2.441005 2.826272 2.431750 1.404203 7 C 1.494331 2.447062 3.744270 4.271311 3.816886 8 C 2.447062 1.494331 2.563413 3.816885 4.271310 9 H 3.433157 2.158418 1.088154 2.166821 3.416403 10 H 3.879651 3.393224 2.158767 1.089514 2.156332 11 H 3.393224 3.879651 3.417249 2.156332 1.089514 12 H 2.158418 3.433157 3.914403 3.416403 2.166821 13 H 2.173253 3.040667 4.332827 4.878803 4.401815 14 H 3.040671 2.173253 3.130885 4.401815 4.878807 15 S 2.538418 2.538420 3.832371 4.776251 4.776249 16 O 3.098871 3.098875 4.110136 4.895561 4.895557 17 O 3.754640 3.754640 5.071285 6.104340 6.104340 18 H 2.175023 3.345356 4.527365 4.823662 4.116307 19 H 3.345354 2.175022 2.771611 4.116305 4.823658 6 7 8 9 10 6 C 0.000000 7 C 2.563413 0.000000 8 C 3.744269 2.635439 0.000000 9 H 3.914403 4.602668 2.828555 0.000000 10 H 3.417249 5.358539 4.708549 2.486947 0.000000 11 H 2.158767 4.708549 5.358538 4.313421 2.482888 12 H 1.088154 2.828554 4.602668 5.002518 4.313421 13 H 3.130887 1.106264 3.096619 5.151418 5.959551 14 H 4.332832 3.096621 1.106264 3.264729 5.256924 15 S 3.832368 1.787448 1.787448 4.358052 5.779575 16 O 4.110127 2.639265 2.639267 4.602702 5.805659 17 O 5.071284 2.672432 2.672431 5.481486 7.108564 18 H 2.771611 1.105595 3.629358 5.452035 5.889370 19 H 4.527361 3.629357 1.105595 2.653620 4.840089 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256926 3.264735 0.000000 14 H 5.959556 5.151425 3.174134 0.000000 15 S 5.779572 4.358047 2.443910 2.443910 0.000000 16 O 5.805652 4.602688 3.577663 3.577663 1.445260 17 O 7.108563 5.481485 2.825350 2.825348 1.443624 18 H 4.840090 2.653616 1.746608 4.176500 2.448925 19 H 5.889365 5.452030 4.176498 1.746608 2.448925 16 17 18 19 16 O 0.000000 17 O 2.487919 0.000000 18 H 2.859416 3.221274 0.000000 19 H 2.859417 3.221274 4.534310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699208 0.7180513 0.6410039 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 343.3482744943 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.932877222102E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.92D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212453 0.000002950 0.001092442 2 6 0.000212440 -0.000003323 0.001092459 3 6 0.000491718 -0.000042336 -0.000141420 4 6 0.000843905 0.000011891 -0.001583521 5 6 0.000843939 -0.000011462 -0.001583614 6 6 0.000491769 0.000042340 -0.000141541 7 6 0.000231785 -0.000153181 0.001574839 8 6 0.000231791 0.000152644 0.001574810 9 1 0.000040795 -0.000003574 -0.000012839 10 1 0.000082736 -0.000004361 -0.000235279 11 1 0.000082740 0.000004429 -0.000235293 12 1 0.000040802 0.000003574 -0.000012858 13 1 0.000042572 -0.000100968 0.000160978 14 1 0.000042581 0.000100906 0.000160998 15 16 -0.001168748 0.000000020 0.000218197 16 8 -0.003497163 0.000000157 0.000224170 17 8 0.000717270 0.000000353 -0.002558635 18 1 0.000028312 0.000039030 0.000203066 19 1 0.000028306 -0.000039092 0.000203042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497163 RMS 0.000790347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004217904 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50001 # 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 0.699293 -0.712301 -0.368653 2 6 0 0.699338 0.712371 -0.368435 3 6 0 1.873007 1.412953 -0.116607 4 6 0 3.047070 0.697202 0.167981 5 6 0 3.047024 -0.697446 0.167772 6 6 0 1.872915 -1.413035 -0.117033 7 6 0 -0.660489 -1.318589 -0.495359 8 6 0 -0.660405 1.318785 -0.494950 9 1 0 1.879838 2.501085 -0.112103 10 1 0 3.961877 1.241300 0.400610 11 1 0 3.961796 -1.241674 0.400240 12 1 0 1.879675 -2.501169 -0.112857 13 1 0 -0.904863 -1.594900 -1.538455 14 1 0 -0.904764 1.595437 -1.537958 15 16 0 -1.686083 0.000032 0.139624 16 8 0 -1.613354 -0.000196 1.583027 17 8 0 -2.983461 0.000172 -0.493840 18 1 0 -0.759445 -2.264826 0.068091 19 1 0 -0.759299 2.264852 0.068796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424672 0.000000 3 C 2.440868 1.389867 0.000000 4 C 2.790471 2.408280 1.404177 0.000000 5 C 2.408280 2.790471 2.431660 1.394648 0.000000 6 C 1.389867 2.440868 2.825988 2.431660 1.404177 7 C 1.494204 2.447455 3.744779 4.271934 3.817226 8 C 2.447455 1.494204 2.563237 3.817225 4.271934 9 H 3.432981 2.158422 1.088163 2.166765 3.416322 10 H 3.879792 3.393429 2.158786 1.089510 2.156364 11 H 3.393429 3.879792 3.417194 2.156365 1.089510 12 H 2.158422 3.432981 3.914129 3.416322 2.166765 13 H 2.172725 3.043995 4.334211 4.876825 4.397049 14 H 3.043998 2.172725 3.125628 4.397050 4.876829 15 S 2.540823 2.540824 3.837853 4.784306 4.784304 16 O 3.108775 3.108778 4.128008 4.920190 4.920186 17 O 3.753127 3.753127 5.071837 6.106649 6.106648 18 H 2.174625 3.343995 4.526585 4.824224 4.117745 19 H 3.343993 2.174624 2.772930 4.117743 4.824220 6 7 8 9 10 6 C 0.000000 7 C 2.563237 0.000000 8 C 3.744779 2.637374 0.000000 9 H 3.914129 4.603266 2.827939 0.000000 10 H 3.417194 5.359297 4.708877 2.486930 0.000000 11 H 2.158786 4.708878 5.359296 4.313385 2.482974 12 H 1.088163 2.827939 4.603265 5.002254 4.313385 13 H 3.125630 1.106397 3.104548 5.154234 5.957278 14 H 4.334216 3.104550 1.106397 3.256881 5.250492 15 S 3.837850 1.787123 1.787123 4.362846 5.788637 16 O 4.128000 2.639280 2.639282 4.618686 5.832892 17 O 5.071836 2.671204 2.671204 5.481967 7.111833 18 H 2.772929 1.105727 3.628924 5.450889 5.890193 19 H 4.526581 3.628923 1.105727 2.655857 4.842238 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250493 3.256886 0.000000 14 H 5.957283 5.154240 3.190336 0.000000 15 S 5.788634 4.362841 2.443370 2.443370 0.000000 16 O 5.832885 4.618674 3.576127 3.576128 1.445234 17 O 7.111832 5.481966 2.820646 2.820644 1.443768 18 H 4.842239 2.655853 1.746693 4.183556 2.448133 19 H 5.890188 5.450884 4.183554 1.746693 2.448133 16 17 18 19 16 O 0.000000 17 O 2.488085 0.000000 18 H 2.855300 3.223698 0.000000 19 H 2.855302 3.223698 4.529678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728290 0.7162632 0.6392568 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 343.2491258697 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.936869106539E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207043 0.000002751 0.001051960 2 6 0.000207032 -0.000003107 0.001051979 3 6 0.000469289 -0.000041480 -0.000143459 4 6 0.000795862 0.000012009 -0.001533014 5 6 0.000795892 -0.000011593 -0.001533101 6 6 0.000469332 0.000041485 -0.000143566 7 6 0.000224713 -0.000149211 0.001539595 8 6 0.000224719 0.000148693 0.001539575 9 1 0.000038915 -0.000003503 -0.000013158 10 1 0.000077126 -0.000004298 -0.000227228 11 1 0.000077130 0.000004365 -0.000227241 12 1 0.000038921 0.000003504 -0.000013175 13 1 0.000040606 -0.000098859 0.000159007 14 1 0.000040615 0.000098797 0.000159027 15 16 -0.001110195 0.000000015 0.000217941 16 8 -0.003393385 0.000000154 0.000191111 17 8 0.000740558 0.000000337 -0.002473464 18 1 0.000027915 0.000039671 0.000198617 19 1 0.000027910 -0.000039731 0.000198593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393385 RMS 0.000765615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004374426 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74431 # 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 0.700549 -0.712216 -0.361647 2 6 0 0.700595 0.712284 -0.361430 3 6 0 1.876079 1.412811 -0.117602 4 6 0 3.052402 0.697210 0.157735 5 6 0 3.052357 -0.697452 0.157525 6 6 0 1.875988 -1.412893 -0.118029 7 6 0 -0.658930 -1.319561 -0.484996 8 6 0 -0.658846 1.319753 -0.484587 9 1 0 1.882899 2.500954 -0.113184 10 1 0 3.969073 1.241345 0.382810 11 1 0 3.968991 -1.241714 0.382438 12 1 0 1.882737 -2.501038 -0.113939 13 1 0 -0.901825 -1.603104 -1.526635 14 1 0 -0.901726 1.603636 -1.526137 15 16 0 -1.688762 0.000032 0.140136 16 8 0 -1.630399 -0.000195 1.584167 17 8 0 -2.979851 0.000174 -0.506367 18 1 0 -0.757230 -2.262416 0.084464 19 1 0 -0.757085 2.262437 0.085167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.440732 1.389948 0.000000 4 C 2.790601 2.408476 1.404148 0.000000 5 C 2.408476 2.790601 2.431570 1.394662 0.000000 6 C 1.389947 2.440732 2.825705 2.431570 1.404148 7 C 1.494077 2.447850 3.745278 4.272523 3.817526 8 C 2.447850 1.494077 2.563042 3.817525 4.272523 9 H 3.432804 2.158427 1.088173 2.166708 3.416243 10 H 3.879930 3.393633 2.158804 1.089507 2.156398 11 H 3.393633 3.879930 3.417137 2.156398 1.089507 12 H 2.158427 3.432804 3.913856 3.416243 2.166708 13 H 2.172207 3.047371 4.335651 4.874881 4.392284 14 H 3.047375 2.172207 3.120350 4.392284 4.874884 15 S 2.543206 2.543207 3.843237 4.792182 4.792181 16 O 3.118732 3.118735 4.145841 4.944665 4.944661 17 O 3.751506 3.751505 5.072154 6.108598 6.108598 18 H 2.174226 3.342591 4.525754 4.824734 4.119151 19 H 3.342589 2.174225 2.774263 4.119149 4.824730 6 7 8 9 10 6 C 0.000000 7 C 2.563042 0.000000 8 C 3.745278 2.639314 0.000000 9 H 3.913856 4.603854 2.827303 0.000000 10 H 3.417137 5.360012 4.709156 2.486914 0.000000 11 H 2.158804 4.709157 5.360011 4.313349 2.483059 12 H 1.088173 2.827303 4.603853 5.001991 4.313349 13 H 3.120352 1.106529 3.112554 5.157114 5.955041 14 H 4.335656 3.112556 1.106529 3.248961 5.244045 15 S 3.843235 1.786804 1.786805 4.367556 5.797486 16 O 4.145834 2.639302 2.639303 4.634653 5.859929 17 O 5.072154 2.669988 2.669987 5.482229 7.114681 18 H 2.774262 1.105859 3.628421 5.449683 5.890950 19 H 4.525750 3.628420 1.105859 2.658147 4.844356 11 12 13 14 15 11 H 0.000000 12 H 2.486914 0.000000 13 H 5.244046 3.248967 0.000000 14 H 5.955045 5.157119 3.206739 0.000000 15 S 5.797484 4.367552 2.442834 2.442834 0.000000 16 O 5.859923 4.634642 3.574525 3.574525 1.445211 17 O 7.114680 5.482228 2.815961 2.815959 1.443910 18 H 4.844357 2.658144 1.746780 4.190617 2.447350 19 H 5.890946 5.449678 4.190616 1.746780 2.447350 16 17 18 19 16 O 0.000000 17 O 2.488244 0.000000 18 H 2.851171 3.226212 0.000000 19 H 2.851173 3.226211 4.524854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756328 0.7145154 0.6375510 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 343.1519827069 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.940737447027E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201488 0.000002414 0.001012928 2 6 0.000201477 -0.000002755 0.001012943 3 6 0.000447197 -0.000040629 -0.000144637 4 6 0.000749828 0.000012016 -0.001483607 5 6 0.000749853 -0.000011611 -0.001483682 6 6 0.000447234 0.000040638 -0.000144734 7 6 0.000217600 -0.000145188 0.001504061 8 6 0.000217607 0.000144685 0.001504047 9 1 0.000037064 -0.000003434 -0.000013356 10 1 0.000071768 -0.000004243 -0.000219415 11 1 0.000071770 0.000004307 -0.000219427 12 1 0.000037069 0.000003435 -0.000013371 13 1 0.000038747 -0.000096685 0.000156970 14 1 0.000038755 0.000096626 0.000156990 15 16 -0.001053873 0.000000012 0.000216488 16 8 -0.003289671 0.000000149 0.000158771 17 8 0.000761146 0.000000322 -0.002389102 18 1 0.000027473 0.000040285 0.000194078 19 1 0.000027467 -0.000040344 0.000194055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289671 RMS 0.000741257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004543241 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98862 # 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 0.701809 -0.712131 -0.354683 2 6 0 0.701854 0.712196 -0.354465 3 6 0 1.879100 1.412671 -0.118635 4 6 0 3.057591 0.697220 0.147499 5 6 0 3.057546 -0.697459 0.147289 6 6 0 1.879009 -1.412753 -0.119063 7 6 0 -0.657370 -1.320535 -0.474547 8 6 0 -0.657286 1.320724 -0.474138 9 1 0 1.885907 2.500823 -0.114311 10 1 0 3.976049 1.241389 0.365062 11 1 0 3.975969 -1.241753 0.364689 12 1 0 1.885745 -2.500907 -0.115068 13 1 0 -0.898846 -1.611406 -1.514634 14 1 0 -0.898745 1.611933 -1.514134 15 16 0 -1.691382 0.000032 0.140658 16 8 0 -1.647454 -0.000195 1.585182 17 8 0 -2.976026 0.000176 -0.518864 18 1 0 -0.754985 -2.259908 0.101008 19 1 0 -0.754840 2.259924 0.101710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424327 0.000000 3 C 2.440597 1.390032 0.000000 4 C 2.790729 2.408670 1.404115 0.000000 5 C 2.408670 2.790729 2.431480 1.394679 0.000000 6 C 1.390032 2.440597 2.825423 2.431480 1.404115 7 C 1.493951 2.448245 3.745766 4.273080 3.817788 8 C 2.448245 1.493951 2.562828 3.817787 4.273079 9 H 3.432629 2.158435 1.088182 2.166650 3.416164 10 H 3.880068 3.393835 2.158819 1.089504 2.156433 11 H 3.393835 3.880068 3.417078 2.156433 1.089504 12 H 2.158435 3.432629 3.913585 3.416164 2.166650 13 H 2.171699 3.050796 4.337145 4.872969 4.387519 14 H 3.050799 2.171699 3.115051 4.387519 4.872972 15 S 2.545565 2.545566 3.848522 4.799882 4.799881 16 O 3.128732 3.128735 4.163624 4.968981 4.968977 17 O 3.749774 3.749773 5.072235 6.110192 6.110191 18 H 2.173825 3.341144 4.524874 4.825195 4.120532 19 H 3.341142 2.173825 2.775613 4.120531 4.825192 6 7 8 9 10 6 C 0.000000 7 C 2.562828 0.000000 8 C 3.745766 2.641259 0.000000 9 H 3.913585 4.604433 2.826648 0.000000 10 H 3.417078 5.360688 4.709389 2.486900 0.000000 11 H 2.158819 4.709389 5.360687 4.313314 2.483142 12 H 1.088182 2.826647 4.604432 5.001730 4.313314 13 H 3.115053 1.106660 3.120635 5.160056 5.952839 14 H 4.337150 3.120637 1.106660 3.240974 5.237586 15 S 3.848520 1.786493 1.786493 4.372180 5.806126 16 O 4.163617 2.639327 2.639329 4.650591 5.886766 17 O 5.072235 2.668784 2.668783 5.482270 7.117112 18 H 2.775613 1.105990 3.627846 5.448416 5.891646 19 H 4.524871 3.627845 1.105990 2.660496 4.846451 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237587 3.240979 0.000000 14 H 5.952843 5.160061 3.223339 0.000000 15 S 5.806125 4.372177 2.442302 2.442301 0.000000 16 O 5.886760 4.650581 3.572852 3.572853 1.445191 17 O 7.117112 5.482270 2.811304 2.811302 1.444050 18 H 4.846451 2.660493 1.746869 4.197679 2.446577 19 H 5.891642 5.448412 4.197678 1.746869 2.446577 16 17 18 19 16 O 0.000000 17 O 2.488396 0.000000 18 H 2.847030 3.228814 0.000000 19 H 2.847031 3.228814 4.519832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783361 0.7128081 0.6358863 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 343.0568689654 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.944484176267E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195771 0.000002076 0.000975170 2 6 0.000195763 -0.000002402 0.000975182 3 6 0.000425635 -0.000039788 -0.000145082 4 6 0.000705649 0.000012041 -0.001435227 5 6 0.000705671 -0.000011648 -0.001435295 6 6 0.000425667 0.000039799 -0.000145168 7 6 0.000210483 -0.000141103 0.001468283 8 6 0.000210489 0.000140615 0.001468272 9 1 0.000035248 -0.000003366 -0.000013455 10 1 0.000066646 -0.000004193 -0.000211814 11 1 0.000066649 0.000004254 -0.000211825 12 1 0.000035253 0.000003368 -0.000013469 13 1 0.000036980 -0.000094442 0.000154866 14 1 0.000036989 0.000094385 0.000154887 15 16 -0.000999692 0.000000009 0.000214102 16 8 -0.003186349 0.000000145 0.000127337 17 8 0.000779172 0.000000308 -0.002305646 18 1 0.000026991 0.000040869 0.000189450 19 1 0.000026986 -0.000040927 0.000189429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186349 RMS 0.000717285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004724766 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23292 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703069 -0.712045 -0.347758 2 6 0 0.703114 0.712108 -0.347540 3 6 0 1.882066 1.412531 -0.119703 4 6 0 3.062638 0.697231 0.137272 5 6 0 3.062593 -0.697467 0.137062 6 6 0 1.881975 -1.412613 -0.120131 7 6 0 -0.655809 -1.321510 -0.464014 8 6 0 -0.655725 1.321696 -0.463605 9 1 0 1.888859 2.500693 -0.115481 10 1 0 3.982811 1.241432 0.347364 11 1 0 3.982731 -1.241791 0.346990 12 1 0 1.888698 -2.500777 -0.116239 13 1 0 -0.895922 -1.619803 -1.502452 14 1 0 -0.895821 1.620326 -1.501949 15 16 0 -1.693942 0.000032 0.141191 16 8 0 -1.664513 -0.000194 1.586067 17 8 0 -2.971985 0.000177 -0.531326 18 1 0 -0.752712 -2.257299 0.117720 19 1 0 -0.752567 2.257309 0.118420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424153 0.000000 3 C 2.440464 1.390119 0.000000 4 C 2.790856 2.408862 1.404079 0.000000 5 C 2.408862 2.790856 2.431391 1.394698 0.000000 6 C 1.390119 2.440464 2.825144 2.431391 1.404079 7 C 1.493825 2.448641 3.746244 4.273606 3.818015 8 C 2.448641 1.493825 2.562597 3.818014 4.273606 9 H 3.432453 2.158443 1.088192 2.166591 3.416088 10 H 3.880203 3.394037 2.158832 1.089501 2.156469 11 H 3.394037 3.880203 3.417019 2.156469 1.089501 12 H 2.158443 3.432453 3.913315 3.416088 2.166591 13 H 2.171201 3.054267 4.338694 4.871092 4.382756 14 H 3.054270 2.171202 3.109734 4.382756 4.871094 15 S 2.547898 2.547899 3.853706 4.807406 4.807405 16 O 3.138766 3.138769 4.181347 4.993131 4.993128 17 O 3.747930 3.747930 5.072080 6.111430 6.111430 18 H 2.173425 3.339652 4.523945 4.825611 4.121893 19 H 3.339650 2.173425 2.776985 4.121891 4.825608 6 7 8 9 10 6 C 0.000000 7 C 2.562597 0.000000 8 C 3.746244 2.643206 0.000000 9 H 3.913315 4.605003 2.825975 0.000000 10 H 3.417019 5.361325 4.709579 2.486886 0.000000 11 H 2.158832 4.709579 5.361325 4.313278 2.483223 12 H 1.088192 2.825975 4.605002 5.001470 4.313278 13 H 3.109735 1.106791 3.128787 5.163059 5.950674 14 H 4.338697 3.128788 1.106791 3.232922 5.231116 15 S 3.853705 1.786188 1.786188 4.376717 5.814560 16 O 4.181341 2.639355 2.639356 4.666492 5.913399 17 O 5.072079 2.667595 2.667594 5.482090 7.119129 18 H 2.776985 1.106121 3.627196 5.447088 5.892286 19 H 4.523942 3.627195 1.106121 2.662907 4.848529 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231117 3.232926 0.000000 14 H 5.950677 5.163064 3.240129 0.000000 15 S 5.814558 4.376714 2.441774 2.441774 0.000000 16 O 5.913394 4.666483 3.571108 3.571109 1.445176 17 O 7.119129 5.482090 2.806681 2.806679 1.444186 18 H 4.848529 2.662905 1.746959 4.204734 2.445814 19 H 5.892283 5.447085 4.204732 1.746959 2.445814 16 17 18 19 16 O 0.000000 17 O 2.488541 0.000000 18 H 2.842877 3.231506 0.000000 19 H 2.842878 3.231506 4.514609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809422 0.7111410 0.6342622 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 342.9638024084 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.948111229213E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189975 0.000001684 0.000938572 2 6 0.000189967 -0.000001996 0.000938586 3 6 0.000404560 -0.000038952 -0.000144940 4 6 0.000663291 0.000012016 -0.001387787 5 6 0.000663310 -0.000011635 -0.001387850 6 6 0.000404587 0.000038965 -0.000145014 7 6 0.000203381 -0.000136956 0.001432291 8 6 0.000203387 0.000136484 0.001432287 9 1 0.000033474 -0.000003299 -0.000013478 10 1 0.000061754 -0.000004147 -0.000204408 11 1 0.000061756 0.000004206 -0.000204417 12 1 0.000033478 0.000003300 -0.000013490 13 1 0.000035303 -0.000092135 0.000152698 14 1 0.000035311 0.000092080 0.000152720 15 16 -0.000947561 0.000000007 0.000211029 16 8 -0.003083664 0.000000140 0.000096937 17 8 0.000794738 0.000000295 -0.002223203 18 1 0.000026478 0.000041421 0.000184743 19 1 0.000026473 -0.000041478 0.000184723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083664 RMS 0.000693704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004918551 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47723 # 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 0.704329 -0.711959 -0.340869 2 6 0 0.704375 0.712020 -0.340651 3 6 0 1.884978 1.412392 -0.120802 4 6 0 3.067543 0.697243 0.127054 5 6 0 3.067498 -0.697476 0.126844 6 6 0 1.884887 -1.412474 -0.121231 7 6 0 -0.654249 -1.322486 -0.453398 8 6 0 -0.654165 1.322668 -0.452989 9 1 0 1.891754 2.500564 -0.116689 10 1 0 3.989361 1.241474 0.329712 11 1 0 3.989280 -1.241828 0.329338 12 1 0 1.891593 -2.500648 -0.117448 13 1 0 -0.893052 -1.628292 -1.490089 14 1 0 -0.892951 1.628811 -1.489584 15 16 0 -1.696442 0.000032 0.141732 16 8 0 -1.681571 -0.000193 1.586819 17 8 0 -2.967731 0.000179 -0.543750 18 1 0 -0.750412 -2.254586 0.134595 19 1 0 -0.750268 2.254592 0.135294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423979 0.000000 3 C 2.440333 1.390208 0.000000 4 C 2.790982 2.409052 1.404041 0.000000 5 C 2.409052 2.790982 2.431301 1.394719 0.000000 6 C 1.390208 2.440333 2.824866 2.431301 1.404041 7 C 1.493700 2.449037 3.746712 4.274104 3.818209 8 C 2.449037 1.493700 2.562351 3.818209 4.274104 9 H 3.432279 2.158453 1.088201 2.166531 3.416013 10 H 3.880337 3.394237 2.158843 1.089498 2.156505 11 H 3.394237 3.880337 3.416958 2.156505 1.089498 12 H 2.158453 3.432279 3.913047 3.416013 2.166531 13 H 2.170714 3.057783 4.340294 4.869248 4.377996 14 H 3.057785 2.170714 3.104398 4.377996 4.869251 15 S 2.550204 2.550204 3.858789 4.814756 4.814755 16 O 3.148827 3.148829 4.199004 5.017112 5.017110 17 O 3.745975 3.745974 5.071687 6.112316 6.112316 18 H 2.173025 3.338115 4.522968 4.825985 4.123238 19 H 3.338114 2.173025 2.778381 4.123237 4.825983 6 7 8 9 10 6 C 0.000000 7 C 2.562351 0.000000 8 C 3.746712 2.645154 0.000000 9 H 3.913047 4.605564 2.825286 0.000000 10 H 3.416958 5.361927 4.709729 2.486872 0.000000 11 H 2.158843 4.709729 5.361927 4.313242 2.483303 12 H 1.088201 2.825286 4.605563 5.001212 4.313242 13 H 3.104400 1.106920 3.137006 5.166123 5.948545 14 H 4.340298 3.137007 1.106920 3.224806 5.224637 15 S 3.858787 1.785889 1.785889 4.381164 5.822789 16 O 4.198999 2.639382 2.639383 4.682348 5.939825 17 O 5.071687 2.666422 2.666421 5.481688 7.120735 18 H 2.778381 1.106252 3.626467 5.445699 5.892874 19 H 4.522965 3.626467 1.106252 2.665385 4.850596 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224638 3.224810 0.000000 14 H 5.948548 5.166127 3.257102 0.000000 15 S 5.822787 4.381161 2.441252 2.441252 0.000000 16 O 5.939821 4.682340 3.569290 3.569290 1.445163 17 O 7.120735 5.481688 2.802100 2.802098 1.444320 18 H 4.850597 2.665383 1.747052 4.211775 2.445062 19 H 5.892870 5.445696 4.211774 1.747051 2.445062 16 17 18 19 16 O 0.000000 17 O 2.488680 0.000000 18 H 2.838715 3.234288 0.000000 19 H 2.838715 3.234288 4.509178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834538 0.7095140 0.6326784 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 342.8727951116 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.951620544124E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184096 0.000001291 0.000903033 2 6 0.000184089 -0.000001591 0.000903046 3 6 0.000384065 -0.000038125 -0.000144297 4 6 0.000622656 0.000012007 -0.001341256 5 6 0.000622672 -0.000011638 -0.001341310 6 6 0.000384088 0.000038140 -0.000144360 7 6 0.000196310 -0.000132735 0.001396150 8 6 0.000196317 0.000132277 0.001396150 9 1 0.000031743 -0.000003232 -0.000013435 10 1 0.000057081 -0.000004104 -0.000197175 11 1 0.000057083 0.000004162 -0.000197182 12 1 0.000031746 0.000003234 -0.000013445 13 1 0.000033703 -0.000089766 0.000150474 14 1 0.000033710 0.000089713 0.000150496 15 16 -0.000897411 0.000000005 0.000207379 16 8 -0.002981808 0.000000135 0.000067662 17 8 0.000807987 0.000000284 -0.002141831 18 1 0.000025939 0.000041941 0.000179961 19 1 0.000025934 -0.000041996 0.000179942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981808 RMS 0.000670522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005126821 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72153 # 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 0.705588 -0.711873 -0.334016 2 6 0 0.705634 0.711931 -0.333799 3 6 0 1.887832 1.412254 -0.121932 4 6 0 3.072307 0.697255 0.116845 5 6 0 3.072262 -0.697486 0.116634 6 6 0 1.887742 -1.412336 -0.122361 7 6 0 -0.652690 -1.323461 -0.442701 8 6 0 -0.652606 1.323639 -0.442292 9 1 0 1.894591 2.500436 -0.117932 10 1 0 3.995700 1.241516 0.312105 11 1 0 3.995620 -1.241865 0.311730 12 1 0 1.894430 -2.500520 -0.118692 13 1 0 -0.890235 -1.636870 -1.477545 14 1 0 -0.890133 1.637384 -1.477039 15 16 0 -1.698883 0.000032 0.142280 16 8 0 -1.698625 -0.000192 1.587435 17 8 0 -2.963263 0.000181 -0.556133 18 1 0 -0.748088 -2.251768 0.151630 19 1 0 -0.747944 2.251767 0.152327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423804 0.000000 3 C 2.440205 1.390300 0.000000 4 C 2.791107 2.409240 1.404001 0.000000 5 C 2.409240 2.791107 2.431212 1.394741 0.000000 6 C 1.390300 2.440205 2.824591 2.431212 1.404001 7 C 1.493577 2.449433 3.747170 4.274575 3.818372 8 C 2.449433 1.493577 2.562090 3.818372 4.274574 9 H 3.432106 2.158464 1.088210 2.166471 3.415939 10 H 3.880469 3.394435 2.158853 1.089495 2.156542 11 H 3.394435 3.880469 3.416896 2.156542 1.089495 12 H 2.158464 3.432106 3.912781 3.415939 2.166471 13 H 2.170237 3.061343 4.341947 4.867439 4.373241 14 H 3.061345 2.170238 3.099046 4.373241 4.867441 15 S 2.552479 2.552480 3.863769 4.821932 4.821931 16 O 3.158909 3.158911 4.216588 5.040919 5.040917 17 O 3.743905 3.743905 5.071056 6.112849 6.112849 18 H 2.172625 3.336534 4.521943 4.826320 4.124572 19 H 3.336532 2.172625 2.779805 4.124571 4.826318 6 7 8 9 10 6 C 0.000000 7 C 2.562090 0.000000 8 C 3.747170 2.647101 0.000000 9 H 3.912781 4.606116 2.824583 0.000000 10 H 3.416896 5.362496 4.709841 2.486860 0.000000 11 H 2.158853 4.709841 5.362496 4.313206 2.483381 12 H 1.088210 2.824583 4.606116 5.000956 4.313206 13 H 3.099048 1.107048 3.145287 5.169246 5.946454 14 H 4.341950 3.145288 1.107048 3.216631 5.218152 15 S 3.863767 1.785597 1.785598 4.385520 5.830815 16 O 4.216584 2.639408 2.639409 4.698151 5.966041 17 O 5.071056 2.665267 2.665266 5.481062 7.121932 18 H 2.779804 1.106383 3.625658 5.444250 5.893412 19 H 4.521941 3.625657 1.106383 2.667932 4.852658 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218153 3.216634 0.000000 14 H 5.946457 5.169250 3.274254 0.000000 15 S 5.830814 4.385518 2.440736 2.440736 0.000000 16 O 5.966037 4.698143 3.567396 3.567396 1.445155 17 O 7.121932 5.481062 2.797567 2.797565 1.444451 18 H 4.852659 2.667930 1.747145 4.218796 2.444320 19 H 5.893409 5.444247 4.218795 1.747145 2.444320 16 17 18 19 16 O 0.000000 17 O 2.488814 0.000000 18 H 2.834546 3.237160 0.000000 19 H 2.834547 3.237159 4.503535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858735 0.7079271 0.6311346 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 342.7838576384 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.955014063316E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178142 0.000000941 0.000868477 2 6 0.000178137 -0.000001228 0.000868487 3 6 0.000364198 -0.000037308 -0.000143228 4 6 0.000583668 0.000012039 -0.001295585 5 6 0.000583682 -0.000011682 -0.001295635 6 6 0.000364217 0.000037324 -0.000143284 7 6 0.000189296 -0.000128473 0.001359894 8 6 0.000189302 0.000128029 0.001359899 9 1 0.000030060 -0.000003166 -0.000013340 10 1 0.000052620 -0.000004064 -0.000190109 11 1 0.000052621 0.000004120 -0.000190116 12 1 0.000030063 0.000003168 -0.000013350 13 1 0.000032174 -0.000087337 0.000148194 14 1 0.000032182 0.000087284 0.000148215 15 16 -0.000849186 0.000000003 0.000203291 16 8 -0.002880927 0.000000132 0.000039602 17 8 0.000818999 0.000000271 -0.002061624 18 1 0.000025378 0.000042424 0.000175115 19 1 0.000025374 -0.000042477 0.000175095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880927 RMS 0.000647742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005348704 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96583 # 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 0.706845 -0.711787 -0.327198 2 6 0 0.706890 0.711843 -0.326980 3 6 0 1.890629 1.412118 -0.123090 4 6 0 3.076931 0.697269 0.106644 5 6 0 3.076886 -0.697497 0.106432 6 6 0 1.890539 -1.412200 -0.123519 7 6 0 -0.651132 -1.324435 -0.431924 8 6 0 -0.651048 1.324609 -0.431515 9 1 0 1.897368 2.500309 -0.119207 10 1 0 4.001831 1.241556 0.294541 11 1 0 4.001752 -1.241901 0.294165 12 1 0 1.897208 -2.500393 -0.119968 13 1 0 -0.887470 -1.645533 -1.464821 14 1 0 -0.887366 1.646043 -1.464313 15 16 0 -1.701265 0.000032 0.142835 16 8 0 -1.715670 -0.000192 1.587913 17 8 0 -2.958584 0.000182 -0.568472 18 1 0 -0.745740 -2.248840 0.168820 19 1 0 -0.745596 2.248835 0.169515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423629 0.000000 3 C 2.440077 1.390394 0.000000 4 C 2.791230 2.409427 1.403958 0.000000 5 C 2.409427 2.791230 2.431123 1.394766 0.000000 6 C 1.390394 2.440077 2.824318 2.431123 1.403958 7 C 1.493454 2.449829 3.747619 4.275020 3.818507 8 C 2.449829 1.493454 2.561817 3.818507 4.275019 9 H 3.431933 2.158476 1.088219 2.166410 3.415866 10 H 3.880599 3.394632 2.158861 1.089493 2.156580 11 H 3.394632 3.880599 3.416834 2.156580 1.089493 12 H 2.158476 3.431933 3.912518 3.415866 2.166410 13 H 2.169771 3.064945 4.343652 4.865665 4.368493 14 H 3.064947 2.169771 3.093681 4.368493 4.865667 15 S 2.554723 2.554724 3.868644 4.828935 4.828934 16 O 3.169005 3.169007 4.234093 5.064547 5.064545 17 O 3.741721 3.741721 5.070187 6.113031 6.113031 18 H 2.172227 3.334906 4.520871 4.826618 4.125898 19 H 3.334905 2.172227 2.781258 4.125897 4.826616 6 7 8 9 10 6 C 0.000000 7 C 2.561817 0.000000 8 C 3.747619 2.649044 0.000000 9 H 3.912518 4.606659 2.823867 0.000000 10 H 3.416834 5.363033 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363033 4.313171 2.483457 12 H 1.088219 2.823867 4.606659 5.000702 4.313171 13 H 3.093682 1.107175 3.153627 5.172427 5.944401 14 H 4.343654 3.153628 1.107175 3.208399 5.211663 15 S 3.868643 1.785312 1.785312 4.389785 5.838639 16 O 4.234089 2.639432 2.639433 4.713895 5.992042 17 O 5.070187 2.664130 2.664130 5.480213 7.122723 18 H 2.781258 1.106512 3.624764 5.442738 5.893904 19 H 4.520869 3.624763 1.106512 2.670554 4.854720 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211663 3.208402 0.000000 14 H 5.944403 5.172431 3.291576 0.000000 15 S 5.838638 4.389783 2.440227 2.440227 0.000000 16 O 5.992039 4.713888 3.565424 3.565425 1.445149 17 O 7.122723 5.480213 2.793087 2.793086 1.444579 18 H 4.854721 2.670552 1.747241 4.225789 2.443590 19 H 5.893902 5.442736 4.225788 1.747241 2.443590 16 17 18 19 16 O 0.000000 17 O 2.488941 0.000000 18 H 2.830373 3.240120 0.000000 19 H 2.830374 3.240120 4.497675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882037 0.7063801 0.6296303 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 342.6969970947 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.958293731986E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172223 0.000000477 0.000834864 2 6 0.000172218 -0.000000752 0.000834874 3 6 0.000344794 -0.000036497 -0.000141835 4 6 0.000546365 0.000011963 -0.001250727 5 6 0.000546376 -0.000011616 -0.001250772 6 6 0.000344811 0.000036515 -0.000141886 7 6 0.000182342 -0.000124158 0.001323572 8 6 0.000182348 0.000123727 0.001323577 9 1 0.000028425 -0.000003102 -0.000013205 10 1 0.000048362 -0.000004027 -0.000183201 11 1 0.000048363 0.000004081 -0.000183208 12 1 0.000028428 0.000003104 -0.000013214 13 1 0.000030713 -0.000084856 0.000145863 14 1 0.000030719 0.000084806 0.000145884 15 16 -0.000802821 0.000000001 0.000198855 16 8 -0.002781142 0.000000128 0.000012789 17 8 0.000827879 0.000000260 -0.001982633 18 1 0.000024800 0.000042872 0.000170210 19 1 0.000024796 -0.000042924 0.000170192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781142 RMS 0.000625366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005585844 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21014 # 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 0.708098 -0.711701 -0.320413 2 6 0 0.708143 0.711755 -0.320195 3 6 0 1.893368 1.411983 -0.124275 4 6 0 3.081416 0.697284 0.096451 5 6 0 3.081371 -0.697508 0.096239 6 6 0 1.893277 -1.412065 -0.124705 7 6 0 -0.649576 -1.325405 -0.421068 8 6 0 -0.649491 1.325576 -0.420659 9 1 0 1.900084 2.500184 -0.120512 10 1 0 4.007757 1.241596 0.277019 11 1 0 4.007677 -1.241935 0.276642 12 1 0 1.899924 -2.500267 -0.121274 13 1 0 -0.884754 -1.654278 -1.451917 14 1 0 -0.884650 1.654783 -1.451406 15 16 0 -1.703588 0.000032 0.143396 16 8 0 -1.732701 -0.000191 1.588250 17 8 0 -2.953692 0.000184 -0.580763 18 1 0 -0.743370 -2.245802 0.186161 19 1 0 -0.743226 2.245792 0.186855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423455 0.000000 3 C 2.439953 1.390490 0.000000 4 C 2.791352 2.409611 1.403914 0.000000 5 C 2.409611 2.791352 2.431035 1.394792 0.000000 6 C 1.390490 2.439953 2.824048 2.431035 1.403914 7 C 1.493333 2.450224 3.748059 4.275441 3.818615 8 C 2.450224 1.493333 2.561531 3.818615 4.275440 9 H 3.431763 2.158489 1.088228 2.166349 3.415795 10 H 3.880727 3.394826 2.158868 1.089490 2.156617 11 H 3.394826 3.880727 3.416771 2.156617 1.089490 12 H 2.158489 3.431763 3.912257 3.415795 2.166349 13 H 2.169316 3.068587 4.345406 4.863927 4.363753 14 H 3.068589 2.169316 3.088302 4.363753 4.863929 15 S 2.556934 2.556934 3.873415 4.835765 4.835764 16 O 3.179110 3.179112 4.251512 5.087991 5.087990 17 O 3.739421 3.739421 5.069078 6.112863 6.112863 18 H 2.171830 3.333231 4.519751 4.826881 4.127219 19 H 3.333230 2.171829 2.782744 4.127219 4.826880 6 7 8 9 10 6 C 0.000000 7 C 2.561531 0.000000 8 C 3.748058 2.650982 0.000000 9 H 3.912257 4.607193 2.823141 0.000000 10 H 3.416771 5.363540 4.709965 2.486837 0.000000 11 H 2.158868 4.709965 5.363540 4.313135 2.483531 12 H 1.088228 2.823141 4.607193 5.000451 4.313135 13 H 3.088303 1.107301 3.162021 5.175666 5.942387 14 H 4.345408 3.162021 1.107301 3.200113 5.205172 15 S 3.873414 1.785034 1.785034 4.393957 5.846263 16 O 4.251509 2.639453 2.639454 4.729574 6.017825 17 O 5.069078 2.663014 2.663014 5.479140 7.123108 18 H 2.782744 1.106642 3.623781 5.441165 5.894354 19 H 4.519749 3.623781 1.106642 2.673252 4.856786 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205173 3.200116 0.000000 14 H 5.942389 5.175669 3.309061 0.000000 15 S 5.846262 4.393955 2.439724 2.439724 0.000000 16 O 6.017822 4.729568 3.563374 3.563374 1.445147 17 O 7.123108 5.479140 2.788666 2.788665 1.444703 18 H 4.856787 2.673250 1.747338 4.232748 2.442871 19 H 5.894351 5.441163 4.232747 1.747338 2.442871 16 17 18 19 16 O 0.000000 17 O 2.489064 0.000000 18 H 2.826199 3.243170 0.000000 19 H 2.826200 3.243170 4.491594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904464 0.7048728 0.6281655 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 342.6122198603 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.961461497573E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166279 0.000000039 0.000802134 2 6 0.000166275 -0.000000303 0.000802145 3 6 0.000326014 -0.000035695 -0.000140138 4 6 0.000510620 0.000011912 -0.001206685 5 6 0.000510630 -0.000011576 -0.001206726 6 6 0.000326029 0.000035715 -0.000140182 7 6 0.000175460 -0.000119810 0.001287220 8 6 0.000175466 0.000119393 0.001287228 9 1 0.000026841 -0.000003038 -0.000013036 10 1 0.000044303 -0.000003990 -0.000176443 11 1 0.000044303 0.000004042 -0.000176449 12 1 0.000026843 0.000003040 -0.000013043 13 1 0.000029314 -0.000082327 0.000143485 14 1 0.000029320 0.000082277 0.000143505 15 16 -0.000758269 -0.000000001 0.000194143 16 8 -0.002682549 0.000000124 -0.000012733 17 8 0.000834709 0.000000249 -0.001904917 18 1 0.000024208 0.000043282 0.000165254 19 1 0.000024203 -0.000043333 0.000165237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682549 RMS 0.000603397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005838923 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45444 # 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 0.709347 -0.711615 -0.313661 2 6 0 0.709392 0.711667 -0.313443 3 6 0 1.896046 1.411850 -0.125487 4 6 0 3.085761 0.697299 0.086266 5 6 0 3.085716 -0.697521 0.086054 6 6 0 1.895956 -1.411931 -0.125917 7 6 0 -0.648022 -1.326372 -0.410135 8 6 0 -0.647938 1.326540 -0.409726 9 1 0 1.902738 2.500060 -0.121845 10 1 0 4.013477 1.241635 0.259539 11 1 0 4.013398 -1.241969 0.259162 12 1 0 1.902578 -2.500143 -0.122608 13 1 0 -0.882088 -1.663102 -1.438832 14 1 0 -0.881984 1.663602 -1.438318 15 16 0 -1.705851 0.000032 0.143961 16 8 0 -1.749716 -0.000190 1.588444 17 8 0 -2.948590 0.000186 -0.593005 18 1 0 -0.740978 -2.242651 0.203649 19 1 0 -0.740835 2.242635 0.204342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423282 0.000000 3 C 2.439830 1.390587 0.000000 4 C 2.791473 2.409793 1.403867 0.000000 5 C 2.409793 2.791473 2.430948 1.394820 0.000000 6 C 1.390587 2.439830 2.823781 2.430948 1.403867 7 C 1.493213 2.450617 3.748489 4.275838 3.818698 8 C 2.450617 1.493213 2.561235 3.818698 4.275838 9 H 3.431593 2.158503 1.088237 2.166288 3.415726 10 H 3.880853 3.395019 2.158873 1.089488 2.156655 11 H 3.395019 3.880853 3.416707 2.156655 1.089488 12 H 2.158503 3.431593 3.911999 3.415726 2.166288 13 H 2.168871 3.072269 4.347210 4.862226 4.359024 14 H 3.072270 2.168871 3.082914 4.359025 4.862227 15 S 2.559110 2.559110 3.878079 4.842423 4.842422 16 O 3.189220 3.189221 4.268841 5.111249 5.111248 17 O 3.737004 3.737004 5.067729 6.112346 6.112346 18 H 2.171434 3.331509 4.518585 4.827113 4.128541 19 H 3.331508 2.171434 2.784265 4.128540 4.827111 6 7 8 9 10 6 C 0.000000 7 C 2.561235 0.000000 8 C 3.748489 2.652912 0.000000 9 H 3.911999 4.607718 2.822405 0.000000 10 H 3.416707 5.364019 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364019 4.313100 2.483604 12 H 1.088237 2.822405 4.607718 5.000203 4.313100 13 H 3.082915 1.107425 3.170464 5.178960 5.940414 14 H 4.347212 3.170464 1.107425 3.191776 5.198684 15 S 3.878078 1.784762 1.784762 4.398035 5.853687 16 O 4.268838 2.639471 2.639472 4.745183 6.043386 17 O 5.067729 2.661919 2.661918 5.477841 7.123090 18 H 2.784265 1.106770 3.622708 5.439530 5.894762 19 H 4.518583 3.622707 1.106770 2.676031 4.858861 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198684 3.191778 0.000000 14 H 5.940416 5.178962 3.326704 0.000000 15 S 5.853687 4.398033 2.439228 2.439228 0.000000 16 O 6.043384 4.745178 3.561243 3.561243 1.445149 17 O 7.123090 5.477842 2.784309 2.784308 1.444825 18 H 4.858862 2.676030 1.747436 4.239664 2.442165 19 H 5.894760 5.439528 4.239664 1.747436 2.442165 16 17 18 19 16 O 0.000000 17 O 2.489181 0.000000 18 H 2.822028 3.246310 0.000000 19 H 2.822028 3.246309 4.485286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926036 0.7034051 0.6267397 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 342.5295311998 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.964519308330E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160347 -0.000000409 0.000770258 2 6 0.000160343 0.000000157 0.000770268 3 6 0.000307818 -0.000034904 -0.000138186 4 6 0.000476414 0.000011848 -0.001163437 5 6 0.000476422 -0.000011523 -0.001163475 6 6 0.000307831 0.000034923 -0.000138223 7 6 0.000168659 -0.000115437 0.001250874 8 6 0.000168665 0.000115033 0.001250885 9 1 0.000025307 -0.000002974 -0.000012838 10 1 0.000040434 -0.000003955 -0.000169831 11 1 0.000040435 0.000004005 -0.000169835 12 1 0.000025309 0.000002977 -0.000012844 13 1 0.000027975 -0.000079753 0.000141062 14 1 0.000027981 0.000079705 0.000141082 15 16 -0.000715480 -0.000000001 0.000189216 16 8 -0.002585231 0.000000120 -0.000036943 17 8 0.000839569 0.000000238 -0.001828525 18 1 0.000023603 0.000043654 0.000160254 19 1 0.000023599 -0.000043703 0.000160237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585231 RMS 0.000581836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006109112 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69875 # 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 0.710591 -0.711530 -0.306942 2 6 0 0.710636 0.711579 -0.306724 3 6 0 1.898664 1.411718 -0.126724 4 6 0 3.089967 0.697315 0.076090 5 6 0 3.089923 -0.697534 0.075878 6 6 0 1.898574 -1.411799 -0.127154 7 6 0 -0.646471 -1.327334 -0.399126 8 6 0 -0.646387 1.327498 -0.398717 9 1 0 1.905329 2.499938 -0.123205 10 1 0 4.018995 1.241673 0.242100 11 1 0 4.018915 -1.242002 0.241722 12 1 0 1.905169 -2.500020 -0.123968 13 1 0 -0.879471 -1.672000 -1.425566 14 1 0 -0.879365 1.672496 -1.425050 15 16 0 -1.708056 0.000032 0.144531 16 8 0 -1.766711 -0.000189 1.588494 17 8 0 -2.943277 0.000187 -0.605195 18 1 0 -0.738567 -2.239384 0.221281 19 1 0 -0.738424 2.239362 0.221972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423109 0.000000 3 C 2.439709 1.390685 0.000000 4 C 2.791592 2.409972 1.403819 0.000000 5 C 2.409972 2.791592 2.430861 1.394848 0.000000 6 C 1.390685 2.439709 2.823518 2.430861 1.403819 7 C 1.493094 2.451009 3.748910 4.276214 3.818758 8 C 2.451009 1.493094 2.560929 3.818758 4.276214 9 H 3.431426 2.158517 1.088245 2.166226 3.415658 10 H 3.880977 3.395209 2.158876 1.089485 2.156694 11 H 3.395209 3.880977 3.416643 2.156694 1.089485 12 H 2.158517 3.431426 3.911745 3.415658 2.166226 13 H 2.168437 3.075987 4.349063 4.860562 4.354308 14 H 3.075989 2.168437 3.077516 4.354309 4.860563 15 S 2.561250 2.561250 3.882637 4.848908 4.848908 16 O 3.199329 3.199330 4.286074 5.134316 5.134315 17 O 3.734468 3.734468 5.066138 6.111479 6.111479 18 H 2.171040 3.329739 4.517371 4.827313 4.129864 19 H 3.329739 2.171040 2.785825 4.129863 4.827312 6 7 8 9 10 6 C 0.000000 7 C 2.560929 0.000000 8 C 3.748910 2.654833 0.000000 9 H 3.911745 4.608234 2.821661 0.000000 10 H 3.416643 5.364470 4.709968 2.486817 0.000000 11 H 2.158876 4.709968 5.364470 4.313065 2.483675 12 H 1.088245 2.821661 4.608234 4.999958 4.313065 13 H 3.077517 1.107548 3.178952 5.182308 5.938482 14 H 4.349064 3.178953 1.107548 3.183392 5.192199 15 S 3.882636 1.784496 1.784496 4.402018 5.860913 16 O 4.286071 2.639486 2.639486 4.760717 6.068722 17 O 5.066138 2.660845 2.660845 5.476317 7.122670 18 H 2.785824 1.106897 3.621539 5.437833 5.895132 19 H 4.517370 3.621539 1.106897 2.678894 4.860949 11 12 13 14 15 11 H 0.000000 12 H 2.486817 0.000000 13 H 5.192199 3.183394 0.000000 14 H 5.938483 5.182310 3.344496 0.000000 15 S 5.860913 4.402017 2.438739 2.438739 0.000000 16 O 6.068720 4.760713 3.559031 3.559031 1.445154 17 O 7.122670 5.476317 2.780021 2.780020 1.444943 18 H 4.860949 2.678893 1.747536 4.246532 2.441472 19 H 5.895131 5.437831 4.246532 1.747536 2.441472 16 17 18 19 16 O 0.000000 17 O 2.489293 0.000000 18 H 2.817862 3.249537 0.000000 19 H 2.817862 3.249537 4.478747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946773 0.7019769 0.6253529 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 342.4489355789 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.967469111292E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154439 -0.000000864 0.000739207 2 6 0.000154435 0.000000622 0.000739216 3 6 0.000290211 -0.000034122 -0.000136011 4 6 0.000443702 0.000011777 -0.001120978 5 6 0.000443708 -0.000011462 -0.001121008 6 6 0.000290221 0.000034143 -0.000136043 7 6 0.000161947 -0.000111052 0.001214569 8 6 0.000161952 0.000110661 0.001214582 9 1 0.000023824 -0.000002912 -0.000012616 10 1 0.000036751 -0.000003921 -0.000163360 11 1 0.000036752 0.000003969 -0.000163364 12 1 0.000023826 0.000002914 -0.000012620 13 1 0.000026694 -0.000077139 0.000138597 14 1 0.000026700 0.000077092 0.000138617 15 16 -0.000674412 -0.000000003 0.000184117 16 8 -0.002489257 0.000000116 -0.000059825 17 8 0.000842532 0.000000228 -0.001753494 18 1 0.000022989 0.000043985 0.000155217 19 1 0.000022986 -0.000044033 0.000155200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489257 RMS 0.000560682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006397556 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94305 # 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 0.711829 -0.711445 -0.300254 2 6 0 0.711874 0.711493 -0.300036 3 6 0 1.901221 1.411588 -0.127985 4 6 0 3.094035 0.697331 0.065924 5 6 0 3.093990 -0.697547 0.065711 6 6 0 1.901131 -1.411669 -0.128416 7 6 0 -0.644923 -1.328290 -0.388043 8 6 0 -0.644839 1.328451 -0.387633 9 1 0 1.907856 2.499817 -0.124589 10 1 0 4.024311 1.241710 0.224703 11 1 0 4.024231 -1.242034 0.224324 12 1 0 1.907697 -2.499899 -0.125353 13 1 0 -0.876901 -1.680969 -1.412120 14 1 0 -0.876795 1.681461 -1.411601 15 16 0 -1.710202 0.000032 0.145104 16 8 0 -1.783682 -0.000189 1.588397 17 8 0 -2.937755 0.000189 -0.617329 18 1 0 -0.736137 -2.235999 0.239051 19 1 0 -0.735994 2.235972 0.239741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422938 0.000000 3 C 2.439590 1.390785 0.000000 4 C 2.791710 2.410149 1.403770 0.000000 5 C 2.410149 2.791710 2.430776 1.394878 0.000000 6 C 1.390785 2.439590 2.823258 2.430776 1.403770 7 C 1.492977 2.451399 3.749322 4.276568 3.818796 8 C 2.451399 1.492977 2.560615 3.818796 4.276568 9 H 3.431260 2.158531 1.088254 2.166165 3.415591 10 H 3.881099 3.395397 2.158879 1.089483 2.156732 11 H 3.395397 3.881099 3.416578 2.156732 1.089483 12 H 2.158531 3.431260 3.911494 3.415591 2.166165 13 H 2.168014 3.079742 4.350963 4.858936 4.349607 14 H 3.079743 2.168014 3.072113 4.349607 4.858937 15 S 2.563352 2.563353 3.887087 4.855222 4.855222 16 O 3.209433 3.209434 4.303207 5.157187 5.157186 17 O 3.731812 3.731812 5.064306 6.110264 6.110264 18 H 2.170649 3.327921 4.516112 4.827485 4.131193 19 H 3.327920 2.170649 2.787424 4.131192 4.827484 6 7 8 9 10 6 C 0.000000 7 C 2.560615 0.000000 8 C 3.749322 2.656741 0.000000 9 H 3.911494 4.608741 2.820912 0.000000 10 H 3.416578 5.364896 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364896 4.313031 2.483744 12 H 1.088254 2.820912 4.608741 4.999716 4.313031 13 H 3.072113 1.107668 3.187481 5.185709 5.936592 14 H 4.350965 3.187482 1.107668 3.174963 5.185722 15 S 3.887086 1.784238 1.784238 4.405905 5.867941 16 O 4.303205 2.639496 2.639497 4.776170 6.093829 17 O 5.064306 2.659794 2.659794 5.474567 7.121850 18 H 2.787424 1.107024 3.620273 5.436073 5.895467 19 H 4.516110 3.620272 1.107024 2.681845 4.863053 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185722 3.174965 0.000000 14 H 5.936593 5.185711 3.362430 0.000000 15 S 5.867941 4.405904 2.438258 2.438258 0.000000 16 O 6.093828 4.776167 3.556736 3.556736 1.445162 17 O 7.121850 5.474567 2.775806 2.775806 1.445058 18 H 4.863053 2.681844 1.747638 4.253343 2.440792 19 H 5.895465 5.436071 4.253343 1.747638 2.440792 16 17 18 19 16 O 0.000000 17 O 2.489400 0.000000 18 H 2.813705 3.252852 0.000000 19 H 2.813705 3.252852 4.471971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966692 0.7005880 0.6240047 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 342.3704368105 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.970312850719E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148569 -0.000001325 0.000708961 2 6 0.000148566 0.000001094 0.000708968 3 6 0.000273188 -0.000033352 -0.000133641 4 6 0.000412447 0.000011694 -0.001079298 5 6 0.000412452 -0.000011390 -0.001079325 6 6 0.000273197 0.000033373 -0.000133667 7 6 0.000155329 -0.000106663 0.001178332 8 6 0.000155334 0.000106284 0.001178347 9 1 0.000022393 -0.000002850 -0.000012373 10 1 0.000033249 -0.000003888 -0.000157029 11 1 0.000033250 0.000003935 -0.000157031 12 1 0.000022394 0.000002853 -0.000012377 13 1 0.000025467 -0.000074491 0.000136093 14 1 0.000025473 0.000074445 0.000136113 15 16 -0.000635025 -0.000000004 0.000178884 16 8 -0.002394685 0.000000113 -0.000081375 17 8 0.000843670 0.000000219 -0.001679860 18 1 0.000022367 0.000044276 0.000150147 19 1 0.000022364 -0.000044322 0.000150131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394685 RMS 0.000539936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006705535 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18736 # 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 0.713060 -0.711361 -0.293598 2 6 0 0.713105 0.711406 -0.293379 3 6 0 1.903715 1.411460 -0.129270 4 6 0 3.097964 0.697348 0.055767 5 6 0 3.097920 -0.697561 0.055554 6 6 0 1.903625 -1.411541 -0.129701 7 6 0 -0.643379 -1.329240 -0.376886 8 6 0 -0.643295 1.329396 -0.376476 9 1 0 1.910319 2.499698 -0.125998 10 1 0 4.029426 1.241746 0.207347 11 1 0 4.029347 -1.242065 0.206968 12 1 0 1.910160 -2.499780 -0.126762 13 1 0 -0.874379 -1.690006 -1.398492 14 1 0 -0.874273 1.690493 -1.397971 15 16 0 -1.712288 0.000032 0.145681 16 8 0 -1.800626 -0.000188 1.588151 17 8 0 -2.932023 0.000190 -0.629406 18 1 0 -0.733688 -2.232494 0.256956 19 1 0 -0.733546 2.232461 0.257644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422768 0.000000 3 C 2.439474 1.390885 0.000000 4 C 2.791825 2.410323 1.403719 0.000000 5 C 2.410323 2.791825 2.430691 1.394909 0.000000 6 C 1.390885 2.439474 2.823001 2.430691 1.403719 7 C 1.492862 2.451787 3.749725 4.276903 3.818814 8 C 2.451787 1.492862 2.560294 3.818814 4.276903 9 H 3.431096 2.158547 1.088262 2.166103 3.415527 10 H 3.881219 3.395582 2.158880 1.089480 2.156771 11 H 3.395582 3.881219 3.416514 2.156771 1.089480 12 H 2.158547 3.431096 3.911246 3.415527 2.166103 13 H 2.167603 3.083531 4.352910 4.857349 4.344923 14 H 3.083532 2.167603 3.066705 4.344923 4.857351 15 S 2.565416 2.565416 3.891427 4.861364 4.861364 16 O 3.219528 3.219529 4.320235 5.179860 5.179859 17 O 3.729035 3.729035 5.062231 6.108702 6.108702 18 H 2.170261 3.326053 4.514805 4.827630 4.132530 19 H 3.326052 2.170261 2.789066 4.132529 4.827629 6 7 8 9 10 6 C 0.000000 7 C 2.560294 0.000000 8 C 3.749725 2.658636 0.000000 9 H 3.911246 4.609239 2.820158 0.000000 10 H 3.416514 5.365297 4.709868 2.486800 0.000000 11 H 2.158880 4.709868 5.365296 4.312996 2.483811 12 H 1.088262 2.820158 4.609239 4.999478 4.312996 13 H 3.066705 1.107788 3.196046 5.189162 5.934745 14 H 4.352912 3.196046 1.107788 3.166493 5.179255 15 S 3.891427 1.783986 1.783986 4.409696 5.874772 16 O 4.320233 2.639502 2.639502 4.791540 6.118704 17 O 5.062231 2.658767 2.658767 5.472589 7.120632 18 H 2.789066 1.107149 3.618905 5.434249 5.895767 19 H 4.514804 3.618905 1.107149 2.684887 4.865177 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179255 3.166495 0.000000 14 H 5.934746 5.189164 3.380499 0.000000 15 S 5.874771 4.409695 2.437784 2.437784 0.000000 16 O 6.118702 4.791536 3.554358 3.554358 1.445173 17 O 7.120632 5.472590 2.771670 2.771670 1.445169 18 H 4.865177 2.684886 1.747740 4.260091 2.440125 19 H 5.895765 5.434248 4.260091 1.747740 2.440125 16 17 18 19 16 O 0.000000 17 O 2.489502 0.000000 18 H 2.809560 3.256255 0.000000 19 H 2.809561 3.256254 4.464955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985811 0.6992383 0.6226949 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 342.2940386274 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.973052465233E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142758 -0.000001809 0.000679498 2 6 0.000142756 0.000001587 0.000679504 3 6 0.000256726 -0.000032588 -0.000131099 4 6 0.000382624 0.000011577 -0.001038395 5 6 0.000382629 -0.000011284 -0.001038419 6 6 0.000256733 0.000032610 -0.000131120 7 6 0.000148814 -0.000102282 0.001142195 8 6 0.000148819 0.000101916 0.001142212 9 1 0.000021011 -0.000002791 -0.000012112 10 1 0.000029927 -0.000003855 -0.000150832 11 1 0.000029927 0.000003899 -0.000150834 12 1 0.000021012 0.000002793 -0.000012116 13 1 0.000024296 -0.000071811 0.000133551 14 1 0.000024301 0.000071766 0.000133570 15 16 -0.000597315 -0.000000005 0.000173536 16 8 -0.002301561 0.000000110 -0.000101586 17 8 0.000843068 0.000000209 -0.001607640 18 1 0.000021739 0.000044524 0.000145051 19 1 0.000021735 -0.000044569 0.000145035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301561 RMS 0.000519597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007034241 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43166 # 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 0.714282 -0.711278 -0.286972 2 6 0 0.714328 0.711321 -0.286754 3 6 0 1.906145 1.411334 -0.130577 4 6 0 3.101756 0.697365 0.045620 5 6 0 3.101712 -0.697576 0.045407 6 6 0 1.906056 -1.411415 -0.131009 7 6 0 -0.641839 -1.330181 -0.365657 8 6 0 -0.641755 1.330334 -0.365247 9 1 0 1.912716 2.499580 -0.127429 10 1 0 4.034343 1.241781 0.190032 11 1 0 4.034264 -1.242096 0.189653 12 1 0 1.912557 -2.499662 -0.128194 13 1 0 -0.871904 -1.699107 -1.384684 14 1 0 -0.871797 1.699589 -1.384161 15 16 0 -1.714316 0.000032 0.146261 16 8 0 -1.817540 -0.000187 1.587756 17 8 0 -2.926083 0.000192 -0.641423 18 1 0 -0.731223 -2.228866 0.274990 19 1 0 -0.731081 2.228828 0.275677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422599 0.000000 3 C 2.439360 1.390985 0.000000 4 C 2.791939 2.410494 1.403667 0.000000 5 C 2.410494 2.791939 2.430607 1.394941 0.000000 6 C 1.390985 2.439360 2.822749 2.430607 1.403667 7 C 1.492749 2.452171 3.750119 4.277218 3.818813 8 C 2.452171 1.492749 2.559966 3.818813 4.277218 9 H 3.430934 2.158562 1.088271 2.166043 3.415463 10 H 3.881337 3.395764 2.158880 1.089478 2.156809 11 H 3.395764 3.881337 3.416449 2.156809 1.089478 12 H 2.158562 3.430934 3.911003 3.415463 2.166043 13 H 2.167202 3.087352 4.354904 4.855803 4.340259 14 H 3.087353 2.167202 3.061295 4.340259 4.855804 15 S 2.567439 2.567439 3.895658 4.867335 4.867335 16 O 3.229610 3.229611 4.337153 5.202330 5.202329 17 O 3.726135 3.726135 5.059913 6.106793 6.106793 18 H 2.169876 3.324135 4.513453 4.827750 4.133877 19 H 3.324135 2.169876 2.790752 4.133877 4.827749 6 7 8 9 10 6 C 0.000000 7 C 2.559966 0.000000 8 C 3.750119 2.660515 0.000000 9 H 3.911003 4.609726 2.819400 0.000000 10 H 3.416449 5.365674 4.709784 2.486793 0.000000 11 H 2.158880 4.709784 5.365674 4.312962 2.483877 12 H 1.088271 2.819400 4.609726 4.999243 4.312962 13 H 3.061295 1.107905 3.204642 5.192665 5.932943 14 H 4.354905 3.204642 1.107905 3.157986 5.172802 15 S 3.895658 1.783741 1.783741 4.413390 5.881406 16 O 4.337151 2.639504 2.639504 4.806819 6.143342 17 O 5.059913 2.657763 2.657763 5.470385 7.119016 18 H 2.790752 1.107274 3.617432 5.432363 5.896035 19 H 4.513452 3.617432 1.107274 2.688022 4.867325 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172802 3.157987 0.000000 14 H 5.932944 5.192667 3.398695 0.000000 15 S 5.881405 4.413389 2.437319 2.437319 0.000000 16 O 6.143341 4.806817 3.551895 3.551895 1.445187 17 O 7.119016 5.470385 2.767617 2.767616 1.445277 18 H 4.867326 2.688022 1.747844 4.266767 2.439473 19 H 5.896034 5.432362 4.266767 1.747844 2.439474 16 17 18 19 16 O 0.000000 17 O 2.489600 0.000000 18 H 2.805432 3.259743 0.000000 19 H 2.805433 3.259743 4.457694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004147 0.6979278 0.6214234 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 342.2197433653 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000265 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.975689885890E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136994 -0.000002275 0.000650806 2 6 0.000136992 0.000002063 0.000650813 3 6 0.000240877 -0.000031842 -0.000128396 4 6 0.000354169 0.000011479 -0.000998268 5 6 0.000354173 -0.000011196 -0.000998288 6 6 0.000240883 0.000031865 -0.000128412 7 6 0.000142401 -0.000097913 0.001106180 8 6 0.000142406 0.000097560 0.001106196 9 1 0.000019683 -0.000002731 -0.000011837 10 1 0.000026768 -0.000003823 -0.000144772 11 1 0.000026768 0.000003866 -0.000144774 12 1 0.000019684 0.000002733 -0.000011840 13 1 0.000023174 -0.000069103 0.000130973 14 1 0.000023179 0.000069060 0.000130992 15 16 -0.000561170 -0.000000006 0.000168120 16 8 -0.002209937 0.000000106 -0.000120470 17 8 0.000840751 0.000000200 -0.001536877 18 1 0.000021105 0.000044728 0.000139935 19 1 0.000021102 -0.000044771 0.000139919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209937 RMS 0.000499662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007385949 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67596 # 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 0.715497 -0.711196 -0.280377 2 6 0 0.715542 0.711237 -0.280159 3 6 0 1.908512 1.411210 -0.131907 4 6 0 3.105410 0.697383 0.035483 5 6 0 3.105365 -0.697591 0.035270 6 6 0 1.908422 -1.411291 -0.132339 7 6 0 -0.640304 -1.331112 -0.354358 8 6 0 -0.640219 1.331262 -0.353948 9 1 0 1.915048 2.499465 -0.128882 10 1 0 4.039062 1.241816 0.172759 11 1 0 4.038983 -1.242125 0.172380 12 1 0 1.914889 -2.499547 -0.129647 13 1 0 -0.869475 -1.708266 -1.370696 14 1 0 -0.869367 1.708744 -1.370170 15 16 0 -1.716284 0.000032 0.146843 16 8 0 -1.834420 -0.000186 1.587210 17 8 0 -2.919935 0.000193 -0.653377 18 1 0 -0.728741 -2.225114 0.293150 19 1 0 -0.728599 2.225070 0.293836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422432 0.000000 3 C 2.439249 1.391086 0.000000 4 C 2.792051 2.410662 1.403615 0.000000 5 C 2.410662 2.792051 2.430524 1.394974 0.000000 6 C 1.391086 2.439249 2.822501 2.430524 1.403614 7 C 1.492637 2.452552 3.750504 4.277516 3.818795 8 C 2.452552 1.492637 2.559634 3.818795 4.277516 9 H 3.430775 2.158578 1.088279 2.165982 3.415402 10 H 3.881452 3.395944 2.158879 1.089476 2.156847 11 H 3.395944 3.881452 3.416385 2.156847 1.089476 12 H 2.158578 3.430775 3.910763 3.415402 2.165982 13 H 2.166813 3.091204 4.356942 4.854297 4.335615 14 H 3.091205 2.166813 3.055885 4.335615 4.854298 15 S 2.569420 2.569420 3.899779 4.873134 4.873134 16 O 3.239675 3.239675 4.353957 5.224594 5.224593 17 O 3.723112 3.723112 5.057350 6.104537 6.104537 18 H 2.169494 3.322167 4.512054 4.827846 4.135239 19 H 3.322166 2.169494 2.792486 4.135239 4.827845 6 7 8 9 10 6 C 0.000000 7 C 2.559634 0.000000 8 C 3.750504 2.662374 0.000000 9 H 3.910763 4.610205 2.818642 0.000000 10 H 3.416385 5.366030 4.709681 2.486786 0.000000 11 H 2.158879 4.709681 5.366030 4.312929 2.483941 12 H 1.088279 2.818642 4.610205 4.999012 4.312929 13 H 3.055885 1.108020 3.213264 5.196217 5.931186 14 H 4.356943 3.213265 1.108020 3.149444 5.166365 15 S 3.899778 1.783502 1.783502 4.416986 5.887844 16 O 4.353956 2.639500 2.639501 4.822006 6.167741 17 O 5.057351 2.656784 2.656784 5.467953 7.117005 18 H 2.792486 1.107396 3.615852 5.430412 5.896273 19 H 4.512053 3.615852 1.107396 2.691255 4.869501 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166365 3.149445 0.000000 14 H 5.931187 5.196218 3.417010 0.000000 15 S 5.887844 4.416985 2.436862 2.436862 0.000000 16 O 6.167740 4.822003 3.549347 3.549347 1.445203 17 O 7.117005 5.467953 2.763651 2.763651 1.445381 18 H 4.869501 2.691254 1.747948 4.273365 2.438836 19 H 5.896272 5.430411 4.273365 1.747948 2.438836 16 17 18 19 16 O 0.000000 17 O 2.489693 0.000000 18 H 2.801325 3.263317 0.000000 19 H 2.801325 3.263317 4.450184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021718 0.6966562 0.6201900 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 342.1475539504 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.978227033345E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131298 -0.000002739 0.000622872 2 6 0.000131296 0.000002537 0.000622876 3 6 0.000225610 -0.000031111 -0.000125550 4 6 0.000327060 0.000011378 -0.000958913 5 6 0.000327063 -0.000011105 -0.000958931 6 6 0.000225615 0.000031133 -0.000125562 7 6 0.000136098 -0.000093571 0.001070311 8 6 0.000136103 0.000093230 0.001070328 9 1 0.000018405 -0.000002673 -0.000011550 10 1 0.000023773 -0.000003792 -0.000138847 11 1 0.000023773 0.000003833 -0.000138848 12 1 0.000018406 0.000002675 -0.000011552 13 1 0.000022101 -0.000066372 0.000128360 14 1 0.000022106 0.000066330 0.000128378 15 16 -0.000526590 -0.000000007 0.000162647 16 8 -0.002119847 0.000000103 -0.000138031 17 8 0.000836801 0.000000191 -0.001467582 18 1 0.000020467 0.000044887 0.000134804 19 1 0.000020464 -0.000044929 0.000134789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119847 RMS 0.000480128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007761983 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92027 # 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 0.716701 -0.711114 -0.273813 2 6 0 0.716746 0.711153 -0.273594 3 6 0 1.910813 1.411089 -0.133258 4 6 0 3.108926 0.697401 0.025357 5 6 0 3.108882 -0.697606 0.025144 6 6 0 1.910723 -1.411169 -0.133690 7 6 0 -0.638773 -1.332034 -0.342989 8 6 0 -0.638689 1.332180 -0.342579 9 1 0 1.917312 2.499352 -0.130356 10 1 0 4.043584 1.241849 0.155528 11 1 0 4.043505 -1.242153 0.155149 12 1 0 1.917153 -2.499433 -0.131122 13 1 0 -0.867091 -1.717482 -1.356527 14 1 0 -0.866983 1.717955 -1.355998 15 16 0 -1.718194 0.000032 0.147427 16 8 0 -1.851263 -0.000186 1.586511 17 8 0 -2.913579 0.000195 -0.665265 18 1 0 -0.726244 -2.221235 0.311431 19 1 0 -0.726102 2.221185 0.312115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422268 0.000000 3 C 2.439140 1.391186 0.000000 4 C 2.792160 2.410827 1.403561 0.000000 5 C 2.410827 2.792160 2.430443 1.395007 0.000000 6 C 1.391186 2.439140 2.822258 2.430443 1.403561 7 C 1.492527 2.452929 3.750880 4.277796 3.818762 8 C 2.452929 1.492527 2.559297 3.818762 4.277796 9 H 3.430618 2.158595 1.088287 2.165922 3.415342 10 H 3.881565 3.396120 2.158877 1.089474 2.156885 11 H 3.396120 3.881565 3.416320 2.156885 1.089474 12 H 2.158595 3.430618 3.910528 3.415342 2.165922 13 H 2.166436 3.095085 4.359024 4.852832 4.330996 14 H 3.095086 2.166436 3.050477 4.330996 4.852833 15 S 2.571359 2.571359 3.903788 4.878761 4.878761 16 O 3.249718 3.249718 4.370643 5.246647 5.246646 17 O 3.719964 3.719964 5.054544 6.101936 6.101936 18 H 2.169116 3.320147 4.510609 4.827919 4.136616 19 H 3.320147 2.169116 2.794269 4.136616 4.827919 6 7 8 9 10 6 C 0.000000 7 C 2.559297 0.000000 8 C 3.750880 2.664214 0.000000 9 H 3.910528 4.610673 2.817884 0.000000 10 H 3.416320 5.366364 4.709559 2.486780 0.000000 11 H 2.158877 4.709559 5.366364 4.312896 2.484002 12 H 1.088287 2.817884 4.610673 4.998786 4.312896 13 H 3.050477 1.108133 3.221908 5.199816 5.929475 14 H 4.359025 3.221909 1.108133 3.140872 5.159947 15 S 3.903787 1.783271 1.783271 4.420483 5.894087 16 O 4.370642 2.639493 2.639493 4.837094 6.191896 17 O 5.054544 2.655830 2.655830 5.465293 7.114599 18 H 2.794269 1.107518 3.614160 5.428398 5.896483 19 H 4.510608 3.614160 1.107518 2.694587 4.871707 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159947 3.140873 0.000000 14 H 5.929476 5.199817 3.435436 0.000000 15 S 5.894086 4.420482 2.436413 2.436413 0.000000 16 O 6.191895 4.837092 3.546713 3.546713 1.445223 17 O 7.114599 5.465293 2.759777 2.759776 1.445481 18 H 4.871707 2.694586 1.748053 4.279876 2.438214 19 H 5.896482 5.428397 4.279876 1.748053 2.438214 16 17 18 19 16 O 0.000000 17 O 2.489782 0.000000 18 H 2.797241 3.266975 0.000000 19 H 2.797241 3.266974 4.442420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038541 0.6954235 0.6189945 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 342.0774725875 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.980665815294E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125680 -0.000003208 0.000595678 2 6 0.000125679 0.000003014 0.000595683 3 6 0.000210916 -0.000030392 -0.000122575 4 6 0.000301264 0.000011265 -0.000920329 5 6 0.000301266 -0.000011002 -0.000920345 6 6 0.000210921 0.000030416 -0.000122584 7 6 0.000129907 -0.000089260 0.001034608 8 6 0.000129912 0.000088931 0.001034627 9 1 0.000017178 -0.000002615 -0.000011250 10 1 0.000020937 -0.000003761 -0.000133052 11 1 0.000020937 0.000003801 -0.000133053 12 1 0.000017178 0.000002618 -0.000011252 13 1 0.000021077 -0.000063621 0.000125714 14 1 0.000021081 0.000063580 0.000125731 15 16 -0.000493540 -0.000000006 0.000157136 16 8 -0.002031320 0.000000101 -0.000154278 17 8 0.000831280 0.000000182 -0.001399767 18 1 0.000019826 0.000044999 0.000129663 19 1 0.000019822 -0.000045040 0.000129648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031320 RMS 0.000460994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008164325 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16457 # 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 0.717896 -0.711034 -0.267278 2 6 0 0.717941 0.711071 -0.267060 3 6 0 1.913049 1.410969 -0.134630 4 6 0 3.112306 0.697420 0.015243 5 6 0 3.112261 -0.697622 0.015029 6 6 0 1.912959 -1.411049 -0.135063 7 6 0 -0.637248 -1.332944 -0.331553 8 6 0 -0.637163 1.333086 -0.331143 9 1 0 1.919509 2.499241 -0.131851 10 1 0 4.047910 1.241882 0.138339 11 1 0 4.047831 -1.242181 0.137960 12 1 0 1.919350 -2.499322 -0.132616 13 1 0 -0.864752 -1.726748 -1.342178 14 1 0 -0.864643 1.727216 -1.341646 15 16 0 -1.720044 0.000032 0.148013 16 8 0 -1.868065 -0.000185 1.585659 17 8 0 -2.907017 0.000197 -0.677086 18 1 0 -0.723733 -2.217227 0.329828 19 1 0 -0.723592 2.217172 0.330511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422105 0.000000 3 C 2.439034 1.391287 0.000000 4 C 2.792268 2.410988 1.403507 0.000000 5 C 2.410988 2.792268 2.430363 1.395041 0.000000 6 C 1.391287 2.439034 2.822019 2.430363 1.403507 7 C 1.492420 2.453302 3.751247 4.278060 3.818713 8 C 2.453302 1.492420 2.558958 3.818713 4.278060 9 H 3.430464 2.158611 1.088294 2.165862 3.415284 10 H 3.881676 3.396293 2.158874 1.089471 2.156923 11 H 3.396293 3.881675 3.416257 2.156923 1.089471 12 H 2.158611 3.430464 3.910297 3.415284 2.165862 13 H 2.166070 3.098993 4.361149 4.851409 4.326401 14 H 3.098994 2.166070 3.045073 4.326401 4.851410 15 S 2.573253 2.573253 3.907684 4.884218 4.884217 16 O 3.259735 3.259736 4.387206 5.268487 5.268486 17 O 3.716690 3.716689 5.051492 6.098990 6.098990 18 H 2.168743 3.318076 4.509118 4.827973 4.138013 19 H 3.318075 2.168743 2.796103 4.138012 4.827972 6 7 8 9 10 6 C 0.000000 7 C 2.558958 0.000000 8 C 3.751246 2.666030 0.000000 9 H 3.910297 4.611131 2.817128 0.000000 10 H 3.416257 5.366678 4.709421 2.486775 0.000000 11 H 2.158874 4.709421 5.366678 4.312863 2.484062 12 H 1.088294 2.817128 4.611131 4.998563 4.312863 13 H 3.045074 1.108244 3.230569 5.203459 5.927812 14 H 4.361150 3.230569 1.108244 3.132273 5.153551 15 S 3.907684 1.783046 1.783046 4.423881 5.900134 16 O 4.387205 2.639481 2.639481 4.852081 6.215805 17 O 5.051492 2.654902 2.654902 5.462404 7.111801 18 H 2.796102 1.107638 3.612354 5.426320 5.896667 19 H 4.509118 3.612354 1.107638 2.698022 4.873946 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153551 3.132274 0.000000 14 H 5.927812 5.203460 3.453964 0.000000 15 S 5.900134 4.423880 2.435973 2.435973 0.000000 16 O 6.215804 4.852079 3.543993 3.543993 1.445246 17 O 7.111801 5.462404 2.755999 2.755998 1.445577 18 H 4.873946 2.698021 1.748159 4.286294 2.437608 19 H 5.896666 5.426319 4.286294 1.748159 2.437608 16 17 18 19 16 O 0.000000 17 O 2.489867 0.000000 18 H 2.793186 3.270715 0.000000 19 H 2.793186 3.270715 4.434399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054633 0.6942295 0.6178366 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 342.0095012325 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.983008123558E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120147 -0.000003671 0.000569216 2 6 0.000120146 0.000003486 0.000569219 3 6 0.000196798 -0.000029690 -0.000119482 4 6 0.000276743 0.000011151 -0.000882514 5 6 0.000276744 -0.000010898 -0.000882528 6 6 0.000196802 0.000029713 -0.000119488 7 6 0.000123832 -0.000084992 0.000999093 8 6 0.000123837 0.000084675 0.000999112 9 1 0.000016000 -0.000002559 -0.000010941 10 1 0.000018255 -0.000003731 -0.000127389 11 1 0.000018255 0.000003769 -0.000127389 12 1 0.000016001 0.000002562 -0.000010943 13 1 0.000020099 -0.000060854 0.000123034 14 1 0.000020103 0.000060814 0.000123052 15 16 -0.000461980 -0.000000008 0.000151601 16 8 -0.001944383 0.000000098 -0.000169227 17 8 0.000824244 0.000000173 -0.001333444 18 1 0.000019182 0.000045063 0.000124517 19 1 0.000019178 -0.000045102 0.000124502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944383 RMS 0.000442255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008592272 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40888 # 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 0.719079 -0.710955 -0.260772 2 6 0 0.719124 0.710990 -0.260554 3 6 0 1.915218 1.410853 -0.136023 4 6 0 3.115548 0.697438 0.005140 5 6 0 3.115504 -0.697637 0.004927 6 6 0 1.915128 -1.410932 -0.136455 7 6 0 -0.635728 -1.333841 -0.320050 8 6 0 -0.635644 1.333979 -0.319640 9 1 0 1.921638 2.499132 -0.133364 10 1 0 4.052043 1.241913 0.121193 11 1 0 4.051964 -1.242207 0.120813 12 1 0 1.921479 -2.499213 -0.134130 13 1 0 -0.862458 -1.736062 -1.327649 14 1 0 -0.862348 1.736525 -1.327115 15 16 0 -1.721835 0.000032 0.148601 16 8 0 -1.884824 -0.000184 1.584652 17 8 0 -2.900249 0.000198 -0.688837 18 1 0 -0.721208 -2.213089 0.348336 19 1 0 -0.721067 2.213027 0.349017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421945 0.000000 3 C 2.438930 1.391387 0.000000 4 C 2.792373 2.411146 1.403453 0.000000 5 C 2.411146 2.792373 2.430285 1.395076 0.000000 6 C 1.391387 2.438930 2.821785 2.430285 1.403453 7 C 1.492314 2.453670 3.751604 4.278308 3.818652 8 C 2.453670 1.492314 2.558616 3.818652 4.278308 9 H 3.430313 2.158628 1.088302 2.165804 3.415227 10 H 3.881783 3.396463 2.158871 1.089469 2.156961 11 H 3.396463 3.881783 3.416193 2.156961 1.089469 12 H 2.158628 3.430313 3.910071 3.415227 2.165804 13 H 2.165716 3.102926 4.363316 4.850029 4.321835 14 H 3.102927 2.165716 3.039676 4.321835 4.850029 15 S 2.575102 2.575102 3.911468 4.889502 4.889502 16 O 3.269724 3.269724 4.403642 5.290109 5.290109 17 O 3.713288 3.713288 5.048194 6.095700 6.095700 18 H 2.168374 3.315952 4.507582 4.828007 4.139430 19 H 3.315952 2.168374 2.797990 4.139430 4.828006 6 7 8 9 10 6 C 0.000000 7 C 2.558616 0.000000 8 C 3.751604 2.667820 0.000000 9 H 3.910071 4.611579 2.816376 0.000000 10 H 3.416193 5.366973 4.709269 2.486770 0.000000 11 H 2.158871 4.709269 5.366973 4.312832 2.484120 12 H 1.088302 2.816376 4.611579 4.998346 4.312832 13 H 3.039677 1.108352 3.239241 5.207147 5.926195 14 H 4.363316 3.239241 1.108352 3.123650 5.147181 15 S 3.911468 1.782829 1.782829 4.427178 5.905988 16 O 4.403641 2.639464 2.639464 4.866962 6.239464 17 O 5.048195 2.654000 2.654000 5.459287 7.108612 18 H 2.797989 1.107756 3.610430 5.424178 5.896826 19 H 4.507582 3.610430 1.107756 2.701562 4.876223 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147181 3.123651 0.000000 14 H 5.926196 5.207148 3.472587 0.000000 15 S 5.905987 4.427178 2.435542 2.435542 0.000000 16 O 6.239463 4.866960 3.541186 3.541186 1.445271 17 O 7.108612 5.459287 2.752321 2.752321 1.445670 18 H 4.876223 2.701562 1.748265 4.292611 2.437017 19 H 5.896825 5.424177 4.292611 1.748265 2.437017 16 17 18 19 16 O 0.000000 17 O 2.489948 0.000000 18 H 2.789163 3.274536 0.000000 19 H 2.789163 3.274536 4.426117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5070011 0.6930741 0.6167164 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 341.9436440322 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.985255831416E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114705 -0.000004120 0.000543477 2 6 0.000114704 0.000003945 0.000543480 3 6 0.000183244 -0.000029003 -0.000116286 4 6 0.000253462 0.000011028 -0.000845467 5 6 0.000253464 -0.000010784 -0.000845480 6 6 0.000183248 0.000029027 -0.000116290 7 6 0.000117898 -0.000080818 0.000963782 8 6 0.000117903 0.000080512 0.000963800 9 1 0.000014875 -0.000002502 -0.000010622 10 1 0.000015722 -0.000003701 -0.000121853 11 1 0.000015722 0.000003738 -0.000121853 12 1 0.000014876 0.000002504 -0.000010623 13 1 0.000019165 -0.000058064 0.000120297 14 1 0.000019169 0.000058025 0.000120314 15 16 -0.000431879 -0.000000008 0.000146040 16 8 -0.001859073 0.000000096 -0.000182830 17 8 0.000815732 0.000000164 -0.001268639 18 1 0.000018534 0.000045078 0.000119383 19 1 0.000018530 -0.000045115 0.000119369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859073 RMS 0.000423909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009045125 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65318 # 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 0.720250 -0.710877 -0.254296 2 6 0 0.720295 0.710910 -0.254078 3 6 0 1.917319 1.410738 -0.137435 4 6 0 3.118654 0.697457 -0.004950 5 6 0 3.118609 -0.697653 -0.005164 6 6 0 1.917230 -1.410818 -0.137867 7 6 0 -0.634215 -1.334724 -0.308483 8 6 0 -0.634130 1.334859 -0.308072 9 1 0 1.923698 2.499026 -0.134895 10 1 0 4.055982 1.241944 0.104088 11 1 0 4.055903 -1.242233 0.103708 12 1 0 1.923540 -2.499107 -0.135661 13 1 0 -0.860207 -1.745417 -1.312941 14 1 0 -0.860096 1.745876 -1.312404 15 16 0 -1.723568 0.000032 0.149189 16 8 0 -1.901536 -0.000183 1.583488 17 8 0 -2.893276 0.000200 -0.700516 18 1 0 -0.718671 -2.208819 0.366949 19 1 0 -0.718531 2.208751 0.367628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421787 0.000000 3 C 2.438829 1.391486 0.000000 4 C 2.792476 2.411301 1.403398 0.000000 5 C 2.411301 2.792476 2.430208 1.395110 0.000000 6 C 1.391486 2.438829 2.821556 2.430208 1.403398 7 C 1.492211 2.454032 3.751952 4.278541 3.818579 8 C 2.454032 1.492211 2.558274 3.818579 4.278541 9 H 3.430164 2.158644 1.088309 2.165746 3.415172 10 H 3.881889 3.396629 2.158866 1.089467 2.156998 11 H 3.396629 3.881889 3.416130 2.156998 1.089467 12 H 2.158644 3.430164 3.909850 3.415172 2.165746 13 H 2.165374 3.106883 4.365522 4.848691 4.317299 14 H 3.106883 2.165374 3.034289 4.317299 4.848692 15 S 2.576904 2.576904 3.915138 4.894616 4.894616 16 O 3.279680 3.279680 4.419947 5.311511 5.311511 17 O 3.709759 3.709759 5.044651 6.092067 6.092067 18 H 2.168010 3.313776 4.506001 4.828023 4.140871 19 H 3.313776 2.168010 2.799932 4.140870 4.828023 6 7 8 9 10 6 C 0.000000 7 C 2.558274 0.000000 8 C 3.751952 2.669583 0.000000 9 H 3.909850 4.612016 2.815628 0.000000 10 H 3.416130 5.367250 4.709104 2.486766 0.000000 11 H 2.158866 4.709104 5.367250 4.312800 2.484176 12 H 1.088309 2.815628 4.612016 4.998133 4.312800 13 H 3.034289 1.108458 3.247918 5.210875 5.924627 14 H 4.365523 3.247919 1.108458 3.115008 5.140839 15 S 3.915138 1.782618 1.782618 4.430375 5.911647 16 O 4.419947 2.639443 2.639443 4.881732 6.262869 17 O 5.044651 2.653124 2.653124 5.455942 7.105033 18 H 2.799932 1.107873 3.608386 5.421971 5.896963 19 H 4.506000 3.608386 1.107873 2.705210 4.878539 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140839 3.115009 0.000000 14 H 5.924628 5.210876 3.491293 0.000000 15 S 5.911647 4.430375 2.435120 2.435120 0.000000 16 O 6.262869 4.881731 3.538292 3.538292 1.445298 17 O 7.105033 5.455942 2.748747 2.748747 1.445758 18 H 4.878539 2.705210 1.748372 4.298818 2.436444 19 H 5.896962 5.421970 4.298818 1.748372 2.436444 16 17 18 19 16 O 0.000000 17 O 2.490025 0.000000 18 H 2.785177 3.278437 0.000000 19 H 2.785177 3.278437 4.417570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084691 0.6919572 0.6156335 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 341.8798973525 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.987410789980E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109370 -0.000004587 0.000518436 2 6 0.000109370 0.000004420 0.000518439 3 6 0.000170253 -0.000028335 -0.000112987 4 6 0.000231391 0.000010902 -0.000809174 5 6 0.000231392 -0.000010668 -0.000809185 6 6 0.000170256 0.000028358 -0.000112990 7 6 0.000112052 -0.000076653 0.000928693 8 6 0.000112057 0.000076359 0.000928711 9 1 0.000013797 -0.000002450 -0.000010297 10 1 0.000013332 -0.000003671 -0.000116447 11 1 0.000013332 0.000003707 -0.000116447 12 1 0.000013797 0.000002452 -0.000010298 13 1 0.000018275 -0.000055277 0.000117554 14 1 0.000018278 0.000055239 0.000117569 15 16 -0.000403189 -0.000000008 0.000140505 16 8 -0.001775375 0.000000094 -0.000195231 17 8 0.000805840 0.000000155 -0.001205322 18 1 0.000017887 0.000045041 0.000114242 19 1 0.000017884 -0.000045076 0.000114227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775375 RMS 0.000405946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009539016 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89749 # 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 0.721408 -0.710801 -0.247848 2 6 0 0.721453 0.710832 -0.247629 3 6 0 1.919353 1.410627 -0.138865 4 6 0 3.121623 0.697476 -0.015028 5 6 0 3.121579 -0.697669 -0.015242 6 6 0 1.919263 -1.410706 -0.139298 7 6 0 -0.632707 -1.335592 -0.296852 8 6 0 -0.632622 1.335723 -0.296442 9 1 0 1.925689 2.498923 -0.136444 10 1 0 4.059729 1.241973 0.087025 11 1 0 4.059650 -1.242257 0.086645 12 1 0 1.925531 -2.499003 -0.137211 13 1 0 -0.857999 -1.754811 -1.298055 14 1 0 -0.857887 1.755264 -1.297515 15 16 0 -1.725241 0.000032 0.149778 16 8 0 -1.918199 -0.000183 1.582168 17 8 0 -2.886099 0.000201 -0.712120 18 1 0 -0.716123 -2.204415 0.385662 19 1 0 -0.715983 2.204341 0.386340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421633 0.000000 3 C 2.438730 1.391584 0.000000 4 C 2.792576 2.411451 1.403344 0.000000 5 C 2.411451 2.792576 2.430132 1.395145 0.000000 6 C 1.391584 2.438730 2.821333 2.430132 1.403344 7 C 1.492110 2.454389 3.752291 4.278760 3.818496 8 C 2.454389 1.492110 2.557933 3.818496 4.278760 9 H 3.430019 2.158661 1.088317 2.165689 3.415119 10 H 3.881991 3.396791 2.158861 1.089466 2.157035 11 H 3.396791 3.881991 3.416068 2.157035 1.089466 12 H 2.158661 3.430019 3.909635 3.415119 2.165689 13 H 2.165044 3.110861 4.367768 4.847397 4.312794 14 H 3.110861 2.165044 3.028912 4.312794 4.847397 15 S 2.578658 2.578659 3.918693 4.899559 4.899559 16 O 3.289599 3.289599 4.436118 5.332689 5.332688 17 O 3.706100 3.706100 5.040862 6.088091 6.088091 18 H 2.167651 3.311547 4.504374 4.828024 4.142337 19 H 3.311547 2.167651 2.801931 4.142337 4.828024 6 7 8 9 10 6 C 0.000000 7 C 2.557933 0.000000 8 C 3.752291 2.671315 0.000000 9 H 3.909635 4.612442 2.814887 0.000000 10 H 3.416068 5.367510 4.708928 2.486762 0.000000 11 H 2.158861 4.708928 5.367510 4.312770 2.484231 12 H 1.088317 2.814887 4.612442 4.997925 4.312770 13 H 3.028912 1.108561 3.256597 5.214643 5.923108 14 H 4.367769 3.256597 1.108561 3.106351 5.134528 15 S 3.918693 1.782414 1.782414 4.433471 5.917113 16 O 4.436117 2.639417 2.639418 4.896389 6.286018 17 O 5.040862 2.652275 2.652275 5.452368 7.101067 18 H 2.801931 1.107988 3.606219 5.419700 5.897079 19 H 4.504374 3.606219 1.107988 2.708969 4.880898 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134528 3.106351 0.000000 14 H 5.923108 5.214644 3.510075 0.000000 15 S 5.917113 4.433471 2.434708 2.434708 0.000000 16 O 6.286018 4.896388 3.535312 3.535312 1.445328 17 O 7.101067 5.452368 2.745283 2.745282 1.445842 18 H 4.880898 2.708969 1.748478 4.304909 2.435887 19 H 5.897078 5.419699 4.304909 1.748478 2.435887 16 17 18 19 16 O 0.000000 17 O 2.490098 0.000000 18 H 2.781232 3.282416 0.000000 19 H 2.781232 3.282416 4.408756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098691 0.6908787 0.6145879 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 341.8182648048 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.989474818003E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104139 -0.000005041 0.000494082 2 6 0.000104139 0.000004881 0.000494085 3 6 0.000157815 -0.000027683 -0.000109599 4 6 0.000210490 0.000010773 -0.000773635 5 6 0.000210491 -0.000010549 -0.000773645 6 6 0.000157818 0.000027707 -0.000109599 7 6 0.000106337 -0.000072559 0.000893840 8 6 0.000106341 0.000072276 0.000893857 9 1 0.000012766 -0.000002398 -0.000009965 10 1 0.000011081 -0.000003643 -0.000111166 11 1 0.000011081 0.000003677 -0.000111166 12 1 0.000012767 0.000002400 -0.000009966 13 1 0.000017428 -0.000052483 0.000114781 14 1 0.000017431 0.000052446 0.000114796 15 16 -0.000375874 -0.000000008 0.000134988 16 8 -0.001693319 0.000000091 -0.000206384 17 8 0.000794594 0.000000147 -0.001143510 18 1 0.000017239 0.000044954 0.000109109 19 1 0.000017236 -0.000044988 0.000109094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693319 RMS 0.000388364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010069876 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14179 # 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 0.722553 -0.710726 -0.241427 2 6 0 0.722598 0.710755 -0.241209 3 6 0 1.921318 1.410518 -0.140314 4 6 0 3.124456 0.697495 -0.025094 5 6 0 3.124412 -0.697685 -0.025307 6 6 0 1.921228 -1.410597 -0.140746 7 6 0 -0.631206 -1.336444 -0.285160 8 6 0 -0.631122 1.336572 -0.284749 9 1 0 1.927611 2.498821 -0.138010 10 1 0 4.063285 1.242002 0.070005 11 1 0 4.063206 -1.242281 0.069624 12 1 0 1.927452 -2.498901 -0.138776 13 1 0 -0.855833 -1.764237 -1.282992 14 1 0 -0.855721 1.764686 -1.282449 15 16 0 -1.726854 0.000032 0.150367 16 8 0 -1.934808 -0.000182 1.580690 17 8 0 -2.878719 0.000203 -0.723647 18 1 0 -0.713565 -2.199875 0.404470 19 1 0 -0.713425 2.199796 0.405147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421481 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792674 2.411598 1.403289 0.000000 5 C 2.411598 2.792674 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821115 2.430059 1.403289 7 C 1.492012 2.454739 3.752621 4.278965 3.818404 8 C 2.454739 1.492012 2.557592 3.818404 4.278965 9 H 3.429877 2.158677 1.088324 2.165633 3.415068 10 H 3.882091 3.396950 2.158855 1.089464 2.157071 11 H 3.396950 3.882091 3.416007 2.157071 1.089464 12 H 2.158677 3.429877 3.909424 3.415068 2.165633 13 H 2.164727 3.114858 4.370051 4.846146 4.308323 14 H 3.114858 2.164727 3.023549 4.308323 4.846146 15 S 2.580364 2.580364 3.922133 4.904331 4.904330 16 O 3.299477 3.299478 4.452149 5.353639 5.353638 17 O 3.702312 3.702312 5.036826 6.083774 6.083774 18 H 2.167298 3.309265 4.502703 4.828010 4.143832 19 H 3.309264 2.167298 2.803989 4.143832 4.828010 6 7 8 9 10 6 C 0.000000 7 C 2.557592 0.000000 8 C 3.752621 2.673016 0.000000 9 H 3.909424 4.612858 2.814155 0.000000 10 H 3.416007 5.367753 4.708742 2.486759 0.000000 11 H 2.158855 4.708742 5.367753 4.312740 2.484283 12 H 1.088324 2.814155 4.612858 4.997723 4.312740 13 H 3.023550 1.108662 3.265271 5.218448 5.921637 14 H 4.370051 3.265271 1.108662 3.097681 5.128250 15 S 3.922133 1.782217 1.782217 4.436466 5.922387 16 O 4.452149 2.639388 2.639388 4.910929 6.308907 17 O 5.036826 2.651454 2.651454 5.448566 7.096715 18 H 2.803989 1.108100 3.603925 5.417365 5.897175 19 H 4.502703 3.603925 1.108100 2.712841 4.883303 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128250 3.097682 0.000000 14 H 5.921638 5.218449 3.528922 0.000000 15 S 5.922387 4.436465 2.434305 2.434305 0.000000 16 O 6.308907 4.910928 3.532244 3.532244 1.445360 17 O 7.096715 5.448566 2.741930 2.741930 1.445923 18 H 4.883303 2.712840 1.748584 4.310875 2.435347 19 H 5.897175 5.417364 4.310875 1.748584 2.435347 16 17 18 19 16 O 0.000000 17 O 2.490168 0.000000 18 H 2.777333 3.286470 0.000000 19 H 2.777333 3.286470 4.399671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112028 0.6898384 0.6135793 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 341.7587470269 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.991449723677E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099023 -0.000005491 0.000470404 2 6 0.000099023 0.000005339 0.000470406 3 6 0.000145922 -0.000027050 -0.000106130 4 6 0.000190729 0.000010639 -0.000738841 5 6 0.000190730 -0.000010424 -0.000738849 6 6 0.000145924 0.000027073 -0.000106128 7 6 0.000100746 -0.000068540 0.000859233 8 6 0.000100750 0.000068268 0.000859250 9 1 0.000011783 -0.000002347 -0.000009627 10 1 0.000008964 -0.000003615 -0.000106009 11 1 0.000008964 0.000003648 -0.000106008 12 1 0.000011783 0.000002349 -0.000009627 13 1 0.000016621 -0.000049687 0.000111980 14 1 0.000016624 0.000049651 0.000111994 15 16 -0.000349911 -0.000000008 0.000129506 16 8 -0.001612908 0.000000089 -0.000216319 17 8 0.000782054 0.000000139 -0.001083198 18 1 0.000016591 0.000044815 0.000103989 19 1 0.000016589 -0.000044847 0.000103975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612908 RMS 0.000371156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010641362 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38609 # 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 0.723684 -0.710653 -0.235034 2 6 0 0.723729 0.710680 -0.234815 3 6 0 1.923213 1.410412 -0.141780 4 6 0 3.127154 0.697514 -0.035146 5 6 0 3.127110 -0.697701 -0.035360 6 6 0 1.923124 -1.410491 -0.142212 7 6 0 -0.629712 -1.337278 -0.273409 8 6 0 -0.629628 1.337402 -0.272998 9 1 0 1.929462 2.498723 -0.139591 10 1 0 4.066651 1.242030 0.053026 11 1 0 4.066572 -1.242304 0.052645 12 1 0 1.929303 -2.498802 -0.140358 13 1 0 -0.853708 -1.773691 -1.267751 14 1 0 -0.853595 1.774135 -1.267206 15 16 0 -1.728409 0.000032 0.150957 16 8 0 -1.951361 -0.000181 1.579053 17 8 0 -2.871136 0.000204 -0.735095 18 1 0 -0.710997 -2.195199 0.423367 19 1 0 -0.710858 2.195114 0.424042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421333 0.000000 3 C 2.438542 1.391777 0.000000 4 C 2.792769 2.411741 1.403235 0.000000 5 C 2.411741 2.792769 2.429987 1.395215 0.000000 6 C 1.391777 2.438542 2.820903 2.429987 1.403235 7 C 1.491916 2.455082 3.752940 4.279158 3.818303 8 C 2.455082 1.491916 2.557253 3.818303 4.279158 9 H 3.429738 2.158694 1.088331 2.165578 3.415019 10 H 3.882188 3.397104 2.158849 1.089462 2.157106 11 H 3.397104 3.882188 3.415947 2.157106 1.089462 12 H 2.158694 3.429738 3.909220 3.415019 2.165578 13 H 2.164421 3.118872 4.372370 4.844939 4.303888 14 H 3.118872 2.164421 3.018202 4.303888 4.844939 15 S 2.582019 2.582019 3.925457 4.908932 4.908931 16 O 3.309312 3.309312 4.468038 5.374358 5.374358 17 O 3.698393 3.698393 5.032544 6.079116 6.079116 18 H 2.166951 3.306928 4.500988 4.827984 4.145358 19 H 3.306928 2.166951 2.806108 4.145358 4.827983 6 7 8 9 10 6 C 0.000000 7 C 2.557253 0.000000 8 C 3.752940 2.674681 0.000000 9 H 3.909220 4.613262 2.813432 0.000000 10 H 3.415947 5.367981 4.708548 2.486757 0.000000 11 H 2.158849 4.708548 5.367981 4.312711 2.484334 12 H 1.088331 2.813432 4.613262 4.997525 4.312711 13 H 3.018203 1.108759 3.273935 5.222289 5.920216 14 H 4.372370 3.273935 1.108759 3.089004 5.122009 15 S 3.925457 1.782027 1.782027 4.439358 5.927468 16 O 4.468037 2.639356 2.639356 4.925347 6.331533 17 O 5.032544 2.650659 2.650659 5.444535 7.091979 18 H 2.806108 1.108211 3.601502 5.414965 5.897255 19 H 4.500987 3.601502 1.108211 2.716827 4.885756 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122009 3.089005 0.000000 14 H 5.920217 5.222289 3.547826 0.000000 15 S 5.927468 4.439357 2.433912 2.433912 0.000000 16 O 6.331533 4.925346 3.529090 3.529090 1.445395 17 O 7.091979 5.444535 2.738694 2.738694 1.445999 18 H 4.885756 2.716827 1.748690 4.316710 2.434825 19 H 5.897255 5.414965 4.316710 1.748690 2.434825 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.773484 3.290597 0.000000 19 H 2.773484 3.290597 4.390313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124717 0.6888362 0.6126077 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 341.7013441794 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.993337275788E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094037 -0.000005956 0.000447383 2 6 0.000094036 0.000005812 0.000447387 3 6 0.000134547 -0.000026435 -0.000102593 4 6 0.000172084 0.000010482 -0.000704781 5 6 0.000172083 -0.000010277 -0.000704783 6 6 0.000134549 0.000026458 -0.000102586 7 6 0.000095270 -0.000064591 0.000824888 8 6 0.000095275 0.000064331 0.000824905 9 1 0.000010846 -0.000002298 -0.000009285 10 1 0.000006976 -0.000003588 -0.000100975 11 1 0.000006976 0.000003619 -0.000100973 12 1 0.000010847 0.000002301 -0.000009283 13 1 0.000015855 -0.000046894 0.000109150 14 1 0.000015858 0.000046860 0.000109164 15 16 -0.000325267 -0.000000009 0.000124064 16 8 -0.001534145 0.000000085 -0.000225073 17 8 0.000768287 0.000000133 -0.001024366 18 1 0.000015944 0.000044622 0.000098886 19 1 0.000015941 -0.000044653 0.000098872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534145 RMS 0.000354315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011259108 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63040 # 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 0.724800 -0.710582 -0.228667 2 6 0 0.724845 0.710606 -0.228449 3 6 0 1.925039 1.410310 -0.143262 4 6 0 3.129716 0.697533 -0.045184 5 6 0 3.129671 -0.697717 -0.045398 6 6 0 1.924949 -1.410388 -0.143695 7 6 0 -0.628226 -1.338094 -0.261599 8 6 0 -0.628141 1.338215 -0.261188 9 1 0 1.931242 2.498627 -0.141188 10 1 0 4.069829 1.242056 0.036089 11 1 0 4.069750 -1.242326 0.035708 12 1 0 1.931083 -2.498706 -0.141955 13 1 0 -0.851624 -1.783169 -1.252336 14 1 0 -0.851511 1.783608 -1.251788 15 16 0 -1.729905 0.000032 0.151546 16 8 0 -1.967855 -0.000180 1.577256 17 8 0 -2.863353 0.000206 -0.746462 18 1 0 -0.708422 -2.190385 0.442348 19 1 0 -0.708283 2.190294 0.443022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421188 0.000000 3 C 2.438452 1.391872 0.000000 4 C 2.792861 2.411879 1.403181 0.000000 5 C 2.411879 2.792861 2.429917 1.395250 0.000000 6 C 1.391872 2.438452 2.820697 2.429917 1.403181 7 C 1.491823 2.455417 3.753250 4.279339 3.818196 8 C 2.455417 1.491823 2.556918 3.818196 4.279339 9 H 3.429603 2.158710 1.088337 2.165525 3.414971 10 H 3.882282 3.397254 2.158842 1.089460 2.157141 11 H 3.397254 3.882282 3.415888 2.157141 1.089460 12 H 2.158710 3.429603 3.909021 3.414971 2.165525 13 H 2.164129 3.122901 4.374723 4.843775 4.299490 14 H 3.122902 2.164129 3.012874 4.299490 4.843776 15 S 2.583623 2.583623 3.928665 4.913362 4.913362 16 O 3.319099 3.319099 4.483780 5.394844 5.394844 17 O 3.694343 3.694343 5.028015 6.074119 6.074119 18 H 2.166611 3.304538 4.499228 4.827946 4.146916 19 H 3.304538 2.166611 2.808289 4.146916 4.827945 6 7 8 9 10 6 C 0.000000 7 C 2.556918 0.000000 8 C 3.753250 2.676309 0.000000 9 H 3.909021 4.613655 2.812721 0.000000 10 H 3.415888 5.368195 4.708348 2.486755 0.000000 11 H 2.158842 4.708348 5.368195 4.312683 2.484382 12 H 1.088337 2.812721 4.613655 4.997334 4.312683 13 H 3.012874 1.108854 3.282584 5.226162 5.918844 14 H 4.374724 3.282584 1.108854 3.080324 5.115807 15 S 3.928665 1.781844 1.781844 4.442147 5.932357 16 O 4.483780 2.639320 2.639320 4.939640 6.353894 17 O 5.028015 2.649893 2.649893 5.440276 7.086860 18 H 2.808289 1.108319 3.598947 5.412502 5.897320 19 H 4.499228 3.598947 1.108320 2.720930 4.888261 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115807 3.080324 0.000000 14 H 5.918845 5.226163 3.566777 0.000000 15 S 5.932357 4.442147 2.433530 2.433530 0.000000 16 O 6.353893 4.939639 3.525849 3.525849 1.445431 17 O 7.086860 5.440276 2.735578 2.735578 1.446071 18 H 4.888261 2.720930 1.748795 4.322406 2.434321 19 H 5.897319 5.412502 4.322405 1.748795 2.434321 16 17 18 19 16 O 0.000000 17 O 2.490298 0.000000 18 H 2.769690 3.294796 0.000000 19 H 2.769690 3.294796 4.380679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136777 0.6878721 0.6116730 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 341.6460568699 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.995139209515E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089149 -0.000006359 0.000424998 2 6 0.000089150 0.000006223 0.000424998 3 6 0.000123758 -0.000025842 -0.000098975 4 6 0.000154482 0.000010376 -0.000671446 5 6 0.000154482 -0.000010180 -0.000671456 6 6 0.000123760 0.000025864 -0.000098971 7 6 0.000089930 -0.000060745 0.000790816 8 6 0.000089934 0.000060496 0.000790832 9 1 0.000009954 -0.000002251 -0.000008936 10 1 0.000005113 -0.000003562 -0.000096056 11 1 0.000005114 0.000003591 -0.000096058 12 1 0.000009955 0.000002253 -0.000008938 13 1 0.000015124 -0.000044105 0.000106288 14 1 0.000015127 0.000044070 0.000106301 15 16 -0.000301932 -0.000000008 0.000118646 16 8 -0.001457029 0.000000087 -0.000232628 17 8 0.000753340 0.000000121 -0.000967013 18 1 0.000015297 0.000044374 0.000093806 19 1 0.000015294 -0.000044403 0.000093791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457029 RMS 0.000337834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011924202 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87470 # 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 0.725900 -0.710512 -0.222326 2 6 0 0.725945 0.710535 -0.222108 3 6 0 1.926793 1.410210 -0.144760 4 6 0 3.132142 0.697551 -0.055209 5 6 0 3.132098 -0.697733 -0.055423 6 6 0 1.926704 -1.410288 -0.145193 7 6 0 -0.626747 -1.338891 -0.249733 8 6 0 -0.626662 1.339007 -0.249322 9 1 0 1.932951 2.498535 -0.142799 10 1 0 4.072818 1.242082 0.019193 11 1 0 4.072739 -1.242346 0.018812 12 1 0 1.932792 -2.498613 -0.143566 13 1 0 -0.849580 -1.792665 -1.236747 14 1 0 -0.849466 1.793099 -1.236195 15 16 0 -1.731342 0.000032 0.152134 16 8 0 -1.984286 -0.000179 1.575300 17 8 0 -2.855369 0.000207 -0.757744 18 1 0 -0.705840 -2.185432 0.461406 19 1 0 -0.705701 2.185335 0.462078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421047 0.000000 3 C 2.438365 1.391964 0.000000 4 C 2.792951 2.412013 1.403128 0.000000 5 C 2.412013 2.792951 2.429849 1.395285 0.000000 6 C 1.391964 2.438365 2.820497 2.429849 1.403128 7 C 1.491732 2.455745 3.753551 4.279508 3.818083 8 C 2.455745 1.491732 2.556587 3.818083 4.279508 9 H 3.429472 2.158726 1.088344 2.165473 3.414925 10 H 3.882372 3.397400 2.158835 1.089459 2.157175 11 H 3.397400 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429472 3.908828 3.414925 2.165473 13 H 2.163848 3.126944 4.377110 4.842656 4.295132 14 H 3.126944 2.163848 3.007566 4.295132 4.842656 15 S 2.585175 2.585175 3.931755 4.917622 4.917621 16 O 3.328835 3.328835 4.499372 5.415092 5.415092 17 O 3.690161 3.690161 5.023240 6.068784 6.068784 18 H 2.166277 3.302094 4.497426 4.827898 4.148509 19 H 3.302094 2.166277 2.810534 4.148509 4.827897 6 7 8 9 10 6 C 0.000000 7 C 2.556587 0.000000 8 C 3.753551 2.677898 0.000000 9 H 3.908828 4.614035 2.812022 0.000000 10 H 3.415830 5.368394 4.708143 2.486754 0.000000 11 H 2.158835 4.708143 5.368394 4.312656 2.484429 12 H 1.088344 2.812022 4.614035 4.997148 4.312656 13 H 3.007566 1.108946 3.291211 5.230066 5.917522 14 H 4.377110 3.291211 1.108946 3.071644 5.109648 15 S 3.931755 1.781667 1.781667 4.444833 5.937056 16 O 4.499371 2.639281 2.639281 4.953804 6.375985 17 O 5.023240 2.649154 2.649154 5.435790 7.081360 18 H 2.810534 1.108426 3.596258 5.409975 5.897370 19 H 4.497425 3.596258 1.108426 2.725152 4.890820 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109648 3.071645 0.000000 14 H 5.917523 5.230066 3.585764 0.000000 15 S 5.937056 4.444833 2.433157 2.433157 0.000000 16 O 6.375985 4.953804 3.522523 3.522523 1.445469 17 O 7.081360 5.435790 2.732586 2.732586 1.446139 18 H 4.890820 2.725152 1.748900 4.327954 2.433835 19 H 5.897370 5.409974 4.327954 1.748900 2.433835 16 17 18 19 16 O 0.000000 17 O 2.490358 0.000000 18 H 2.765956 3.299064 0.000000 19 H 2.765956 3.299064 4.370767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148222 0.6869458 0.6107749 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 341.5928851164 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.996857223661E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084385 -0.000006754 0.000403220 2 6 0.000084385 0.000006623 0.000403225 3 6 0.000113482 -0.000025269 -0.000095300 4 6 0.000137914 0.000010268 -0.000638828 5 6 0.000137914 -0.000010081 -0.000638833 6 6 0.000113484 0.000025290 -0.000095298 7 6 0.000084711 -0.000057000 0.000757025 8 6 0.000084714 0.000056761 0.000757039 9 1 0.000009109 -0.000002205 -0.000008588 10 1 0.000003371 -0.000003536 -0.000091258 11 1 0.000003371 0.000003564 -0.000091257 12 1 0.000009109 0.000002207 -0.000008588 13 1 0.000014454 -0.000041319 0.000103400 14 1 0.000014457 0.000041286 0.000103412 15 16 -0.000279842 -0.000000008 0.000113257 16 8 -0.001381561 0.000000084 -0.000238980 17 8 0.000737238 0.000000114 -0.000911138 18 1 0.000014653 0.000044071 0.000088752 19 1 0.000014649 -0.000044099 0.000088738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381561 RMS 0.000321704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012642425 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11900 # 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 0.726984 -0.710445 -0.216010 2 6 0 0.727029 0.710465 -0.215791 3 6 0 1.928477 1.410113 -0.146274 4 6 0 3.134434 0.697570 -0.065220 5 6 0 3.134390 -0.697749 -0.065434 6 6 0 1.928388 -1.410191 -0.146707 7 6 0 -0.625276 -1.339666 -0.237813 8 6 0 -0.625191 1.339779 -0.237401 9 1 0 1.934588 2.498445 -0.144423 10 1 0 4.075620 1.242107 0.002338 11 1 0 4.075541 -1.242366 0.001957 12 1 0 1.934430 -2.498523 -0.145190 13 1 0 -0.847574 -1.802174 -1.220985 14 1 0 -0.847460 1.802603 -1.220431 15 16 0 -1.732719 0.000031 0.152722 16 8 0 -2.000652 -0.000178 1.573182 17 8 0 -2.847187 0.000209 -0.768941 18 1 0 -0.703252 -2.180339 0.480536 19 1 0 -0.703114 2.180236 0.481206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420910 0.000000 3 C 2.438281 1.392055 0.000000 4 C 2.793037 2.412143 1.403075 0.000000 5 C 2.412143 2.793037 2.429783 1.395319 0.000000 6 C 1.392055 2.438281 2.820304 2.429783 1.403075 7 C 1.491644 2.456064 3.753841 4.279666 3.817965 8 C 2.456064 1.491644 2.556261 3.817965 4.279666 9 H 3.429345 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397541 2.158828 1.089457 2.157209 11 H 3.397541 3.882460 3.415773 2.157209 1.089457 12 H 2.158741 3.429345 3.908641 3.414882 2.165422 13 H 2.163581 3.130997 4.379527 4.841580 4.290814 14 H 3.130998 2.163581 3.002280 4.290814 4.841581 15 S 2.586674 2.586674 3.934728 4.921711 4.921711 16 O 3.338515 3.338516 4.514810 5.435101 5.435101 17 O 3.685846 3.685846 5.018218 6.063112 6.063112 18 H 2.165951 3.299595 4.495580 4.827841 4.150139 19 H 3.299595 2.165951 2.812844 4.150139 4.827841 6 7 8 9 10 6 C 0.000000 7 C 2.556261 0.000000 8 C 3.753841 2.679445 0.000000 9 H 3.908641 4.614404 2.811338 0.000000 10 H 3.415773 5.368580 4.707934 2.486753 0.000000 11 H 2.158828 4.707934 5.368580 4.312630 2.484473 12 H 1.088350 2.811338 4.614404 4.996968 4.312630 13 H 3.002280 1.109034 3.299812 5.233998 5.916250 14 H 4.379527 3.299812 1.109034 3.062969 5.103532 15 S 3.934728 1.781498 1.781498 4.447416 5.941563 16 O 4.514809 2.639240 2.639240 4.967837 6.397805 17 O 5.018218 2.648443 2.648443 5.431076 7.075482 18 H 2.812844 1.108529 3.593433 5.407384 5.897409 19 H 4.495580 3.593433 1.108529 2.729495 4.893435 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103532 3.062970 0.000000 14 H 5.916250 5.233998 3.604777 0.000000 15 S 5.941563 4.447416 2.432796 2.432796 0.000000 16 O 6.397805 4.967836 3.519112 3.519112 1.445509 17 O 7.075482 5.431076 2.729721 2.729721 1.446202 18 H 4.893435 2.729495 1.749003 4.333349 2.433368 19 H 5.897409 5.407384 4.333349 1.749003 2.433368 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.762286 3.303398 0.000000 19 H 2.762286 3.303398 4.360576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159069 0.6860573 0.6099134 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 341.5418291707 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.998492977636E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079794 -0.000007219 0.000382066 2 6 0.000079794 0.000007096 0.000382067 3 6 0.000103649 -0.000024715 -0.000091587 4 6 0.000122396 0.000010089 -0.000606895 5 6 0.000122396 -0.000009911 -0.000606900 6 6 0.000103651 0.000024736 -0.000091579 7 6 0.000079606 -0.000053322 0.000723518 8 6 0.000079610 0.000053095 0.000723532 9 1 0.000008308 -0.000002162 -0.000008236 10 1 0.000001743 -0.000003511 -0.000086575 11 1 0.000001744 0.000003537 -0.000086574 12 1 0.000008308 0.000002163 -0.000008235 13 1 0.000013798 -0.000038554 0.000100483 14 1 0.000013800 0.000038522 0.000100495 15 16 -0.000258912 -0.000000008 0.000107920 16 8 -0.001307732 0.000000079 -0.000244221 17 8 0.000720030 0.000000109 -0.000856713 18 1 0.000014009 0.000043712 0.000083723 19 1 0.000014007 -0.000043738 0.000083709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307732 RMS 0.000305917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013424403 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36331 # 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 0.728052 -0.710379 -0.209718 2 6 0 0.728097 0.710397 -0.209500 3 6 0 1.930089 1.410020 -0.147802 4 6 0 3.136591 0.697588 -0.075218 5 6 0 3.136547 -0.697764 -0.075432 6 6 0 1.929999 -1.410097 -0.148235 7 6 0 -0.623813 -1.340419 -0.225839 8 6 0 -0.623728 1.340528 -0.225427 9 1 0 1.936154 2.498358 -0.146060 10 1 0 4.078237 1.242131 -0.014476 11 1 0 4.078158 -1.242385 -0.014857 12 1 0 1.935995 -2.498436 -0.146827 13 1 0 -0.845607 -1.811691 -1.205052 14 1 0 -0.845492 1.812115 -1.204495 15 16 0 -1.734037 0.000031 0.153308 16 8 0 -2.016949 -0.000178 1.570904 17 8 0 -2.838807 0.000210 -0.780050 18 1 0 -0.700661 -2.175106 0.499731 19 1 0 -0.700523 2.174997 0.500400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420777 0.000000 3 C 2.438200 1.392143 0.000000 4 C 2.793121 2.412269 1.403024 0.000000 5 C 2.412269 2.793121 2.429719 1.395352 0.000000 6 C 1.392143 2.438200 2.820117 2.429719 1.403024 7 C 1.491559 2.456375 3.754121 4.279813 3.817845 8 C 2.456375 1.491559 2.555941 3.817845 4.279813 9 H 3.429221 2.158757 1.088356 2.165373 3.414839 10 H 3.882545 3.397678 2.158820 1.089455 2.157241 11 H 3.397678 3.882545 3.415718 2.157241 1.089455 12 H 2.158757 3.429221 3.908461 3.414839 2.165373 13 H 2.163326 3.135060 4.381973 4.840548 4.286540 14 H 3.135060 2.163326 2.997020 4.286540 4.840549 15 S 2.588118 2.588118 3.937583 4.925630 4.925630 16 O 3.348138 3.348138 4.530090 5.454867 5.454866 17 O 3.681398 3.681398 5.012950 6.057104 6.057104 18 H 2.165632 3.297042 4.493693 4.827778 4.151808 19 H 3.297042 2.165632 2.815221 4.151808 4.827778 6 7 8 9 10 6 C 0.000000 7 C 2.555941 0.000000 8 C 3.754121 2.680948 0.000000 9 H 3.908461 4.614760 2.810670 0.000000 10 H 3.415718 5.368754 4.707723 2.486753 0.000000 11 H 2.158820 4.707723 5.368754 4.312604 2.484516 12 H 1.088356 2.810670 4.614760 4.996794 4.312604 13 H 2.997020 1.109120 3.308381 5.237956 5.915026 14 H 4.381973 3.308381 1.109120 3.054303 5.097463 15 S 3.937582 1.781336 1.781336 4.449895 5.945881 16 O 4.530090 2.639197 2.639197 4.981734 6.419350 17 O 5.012950 2.647760 2.647760 5.426135 7.069226 18 H 2.815221 1.108630 3.590468 5.404730 5.897439 19 H 4.493692 3.590468 1.108630 2.733960 4.896108 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097463 3.054304 0.000000 14 H 5.915027 5.237956 3.623807 0.000000 15 S 5.945880 4.449895 2.432446 2.432446 0.000000 16 O 6.419349 4.981733 3.515616 3.515616 1.445550 17 O 7.069227 5.426135 2.726987 2.726987 1.446262 18 H 4.896108 2.733960 1.749104 4.338583 2.432920 19 H 5.897438 5.404730 4.338582 1.749104 2.432920 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.758685 3.307795 0.000000 19 H 2.758685 3.307795 4.350103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169335 0.6852064 0.6090883 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 341.4928879636 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100004808812 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075294 -0.000007567 0.000361477 2 6 0.000075295 0.000007451 0.000361482 3 6 0.000094425 -0.000024183 -0.000087799 4 6 0.000107798 0.000010006 -0.000575650 5 6 0.000107797 -0.000009836 -0.000575654 6 6 0.000094427 0.000024204 -0.000087797 7 6 0.000074638 -0.000049787 0.000690297 8 6 0.000074641 0.000049570 0.000690311 9 1 0.000007549 -0.000002119 -0.000007879 10 1 0.000000229 -0.000003486 -0.000082008 11 1 0.000000230 0.000003511 -0.000082007 12 1 0.000007549 0.000002121 -0.000007880 13 1 0.000013167 -0.000035797 0.000097536 14 1 0.000013170 0.000035765 0.000097546 15 16 -0.000239200 -0.000000008 0.000102666 16 8 -0.001235516 0.000000081 -0.000248350 17 8 0.000701769 0.000000098 -0.000803737 18 1 0.000013370 0.000043296 0.000078731 19 1 0.000013366 -0.000043320 0.000078716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235516 RMS 0.000290465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014267971 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60761 # 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 0.729102 -0.710316 -0.203450 2 6 0 0.729147 0.710332 -0.203231 3 6 0 1.931628 1.409930 -0.149343 4 6 0 3.138613 0.697606 -0.085201 5 6 0 3.138569 -0.697779 -0.085415 6 6 0 1.931539 -1.410007 -0.149776 7 6 0 -0.622359 -1.341149 -0.213816 8 6 0 -0.622274 1.341255 -0.213403 9 1 0 1.937647 2.498275 -0.147708 10 1 0 4.080668 1.242154 -0.031250 11 1 0 4.080589 -1.242403 -0.031632 12 1 0 1.937489 -2.498352 -0.148475 13 1 0 -0.843677 -1.821211 -1.188950 14 1 0 -0.843561 1.821630 -1.188390 15 16 0 -1.735297 0.000031 0.153894 16 8 0 -2.033175 -0.000177 1.568463 17 8 0 -2.830230 0.000211 -0.791068 18 1 0 -0.698066 -2.169732 0.518986 19 1 0 -0.697928 2.169617 0.519653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420648 0.000000 3 C 2.438122 1.392230 0.000000 4 C 2.793201 2.412390 1.402973 0.000000 5 C 2.412390 2.793201 2.429657 1.395386 0.000000 6 C 1.392230 2.438122 2.819937 2.429657 1.402973 7 C 1.491478 2.456676 3.754390 4.279951 3.817721 8 C 2.456676 1.491478 2.555628 3.817721 4.279951 9 H 3.429102 2.158772 1.088362 2.165325 3.414799 10 H 3.882627 3.397809 2.158812 1.089454 2.157273 11 H 3.397809 3.882627 3.415664 2.157273 1.089454 12 H 2.158772 3.429102 3.908287 3.414799 2.165325 13 H 2.163084 3.139128 4.384447 4.839560 4.282309 14 H 3.139128 2.163084 2.991787 4.282309 4.839560 15 S 2.589507 2.589507 3.940318 4.929379 4.929379 16 O 3.357700 3.357700 4.545209 5.474386 5.474386 17 O 3.676817 3.676817 5.007436 6.050760 6.050760 18 H 2.165321 3.294435 4.491763 4.827710 4.153518 19 H 3.294435 2.165321 2.817667 4.153518 4.827709 6 7 8 9 10 6 C 0.000000 7 C 2.555628 0.000000 8 C 3.754390 2.682404 0.000000 9 H 3.908287 4.615103 2.810019 0.000000 10 H 3.415664 5.368916 4.707512 2.486753 0.000000 11 H 2.158812 4.707512 5.368916 4.312580 2.484557 12 H 1.088362 2.810019 4.615103 4.996627 4.312580 13 H 2.991787 1.109202 3.316911 5.241937 5.913852 14 H 4.384447 3.316912 1.109202 3.045650 5.091444 15 S 3.940318 1.781181 1.781181 4.452269 5.950008 16 O 4.545209 2.639153 2.639153 4.995491 6.440617 17 O 5.007436 2.647105 2.647105 5.420967 7.062596 18 H 2.817667 1.108728 3.587362 5.402013 5.897459 19 H 4.491763 3.587362 1.108728 2.738548 4.898843 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091444 3.045651 0.000000 14 H 5.913852 5.241937 3.642842 0.000000 15 S 5.950008 4.452269 2.432106 2.432106 0.000000 16 O 6.440617 4.995491 3.512037 3.512037 1.445593 17 O 7.062596 5.420967 2.724387 2.724387 1.446317 18 H 4.898843 2.738548 1.749204 4.343648 2.432491 19 H 5.897459 5.402013 4.343648 1.749204 2.432491 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755157 3.312253 0.000000 19 H 2.755157 3.312253 4.339349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179034 0.6843931 0.6082995 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 341.4460617450 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100152412721 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070957 -0.000007978 0.000341469 2 6 0.000070957 0.000007868 0.000341472 3 6 0.000085631 -0.000023673 -0.000083995 4 6 0.000094180 0.000009860 -0.000545069 5 6 0.000094180 -0.000009698 -0.000545074 6 6 0.000085632 0.000023693 -0.000083989 7 6 0.000069784 -0.000046339 0.000657370 8 6 0.000069787 0.000046132 0.000657382 9 1 0.000006833 -0.000002079 -0.000007524 10 1 -0.000001181 -0.000003463 -0.000077541 11 1 -0.000001181 0.000003487 -0.000077541 12 1 0.000006833 0.000002081 -0.000007523 13 1 0.000012573 -0.000033061 0.000094561 14 1 0.000012575 0.000033032 0.000094571 15 16 -0.000220563 -0.000000007 0.000097468 16 8 -0.001164916 0.000000077 -0.000251370 17 8 0.000682458 0.000000093 -0.000752195 18 1 0.000012732 0.000042822 0.000073770 19 1 0.000012729 -0.000042846 0.000073757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164916 RMS 0.000275336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015185955 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85192 # 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 0.730134 -0.710254 -0.197204 2 6 0 0.730179 0.710269 -0.196986 3 6 0 1.933095 1.409844 -0.150897 4 6 0 3.140502 0.697624 -0.095169 5 6 0 3.140457 -0.697794 -0.095383 6 6 0 1.933005 -1.409920 -0.151330 7 6 0 -0.620914 -1.341855 -0.201743 8 6 0 -0.620829 1.341957 -0.201330 9 1 0 1.939068 2.498194 -0.149367 10 1 0 4.082916 1.242176 -0.047986 11 1 0 4.082837 -1.242420 -0.048367 12 1 0 1.938909 -2.498271 -0.150134 13 1 0 -0.841783 -1.830729 -1.172681 14 1 0 -0.841667 1.831143 -1.172119 15 16 0 -1.736497 0.000031 0.154477 16 8 0 -2.049327 -0.000176 1.565861 17 8 0 -2.821458 0.000213 -0.801995 18 1 0 -0.695470 -2.164216 0.538294 19 1 0 -0.695332 2.164095 0.538959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420523 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793279 2.412506 1.402924 0.000000 5 C 2.412506 2.793279 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819764 2.429598 1.402924 7 C 1.491399 2.456967 3.754650 4.280080 3.817596 8 C 2.456967 1.491399 2.555323 3.817596 4.280080 9 H 3.428987 2.158786 1.088368 2.165279 3.414761 10 H 3.882705 3.397936 2.158804 1.089453 2.157303 11 H 3.397936 3.882705 3.415612 2.157303 1.089453 12 H 2.158786 3.428987 3.908119 3.414761 2.165279 13 H 2.162855 3.143201 4.386947 4.838615 4.278124 14 H 3.143202 2.162855 2.986584 4.278124 4.838615 15 S 2.590840 2.590840 3.942934 4.932958 4.932958 16 O 3.367196 3.367196 4.560163 5.493657 5.493657 17 O 3.672103 3.672103 5.001676 6.044084 6.044084 18 H 2.165019 3.291774 4.489793 4.827637 4.155271 19 H 3.291773 2.165019 2.820181 4.155271 4.827637 6 7 8 9 10 6 C 0.000000 7 C 2.555323 0.000000 8 C 3.754650 2.683812 0.000000 9 H 3.908119 4.615434 2.809387 0.000000 10 H 3.415612 5.369066 4.707301 2.486754 0.000000 11 H 2.158804 4.707301 5.369066 4.312556 2.484596 12 H 1.088368 2.809387 4.615434 4.996465 4.312556 13 H 2.986584 1.109280 3.325399 5.245939 5.912727 14 H 4.386947 3.325399 1.109280 3.037015 5.085476 15 S 3.942934 1.781033 1.781033 4.454539 5.953947 16 O 4.560163 2.639108 2.639108 5.009107 6.461605 17 O 5.001676 2.646478 2.646478 5.415574 7.055592 18 H 2.820181 1.108824 3.584113 5.399235 5.897474 19 H 4.489793 3.584113 1.108824 2.743260 4.901642 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085476 3.037015 0.000000 14 H 5.912727 5.245939 3.661872 0.000000 15 S 5.953947 4.454539 2.431779 2.431779 0.000000 16 O 6.461604 5.009106 3.508376 3.508376 1.445637 17 O 7.055592 5.415574 2.721924 2.721924 1.446367 18 H 4.901642 2.743260 1.749302 4.348538 2.432082 19 H 5.897474 5.399235 4.348538 1.749302 2.432082 16 17 18 19 16 O 0.000000 17 O 2.490568 0.000000 18 H 2.751708 3.316769 0.000000 19 H 2.751708 3.316769 4.328311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188182 0.6836172 0.6075470 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 341.4013499840 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100292261908 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066750 -0.000008354 0.000322000 2 6 0.000066751 0.000008251 0.000322004 3 6 0.000077340 -0.000023184 -0.000080153 4 6 0.000081467 0.000009732 -0.000515140 5 6 0.000081466 -0.000009579 -0.000515143 6 6 0.000077341 0.000023204 -0.000080148 7 6 0.000065056 -0.000043018 0.000624736 8 6 0.000065059 0.000042822 0.000624748 9 1 0.000006159 -0.000002040 -0.000007165 10 1 -0.000002487 -0.000003440 -0.000073177 11 1 -0.000002487 0.000003463 -0.000073176 12 1 0.000006159 0.000002042 -0.000007165 13 1 0.000012006 -0.000030346 0.000091557 14 1 0.000012008 0.000030317 0.000091566 15 16 -0.000203027 -0.000000008 0.000092343 16 8 -0.001095903 0.000000075 -0.000253306 17 8 0.000662149 0.000000087 -0.000702069 18 1 0.000012097 0.000042291 0.000068850 19 1 0.000012094 -0.000042312 0.000068837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095903 RMS 0.000260522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016186142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09622 # 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 0.731147 -0.710195 -0.190980 2 6 0 0.731192 0.710208 -0.190761 3 6 0 1.934488 1.409761 -0.152462 4 6 0 3.142256 0.697641 -0.105123 5 6 0 3.142212 -0.697808 -0.105338 6 6 0 1.934398 -1.409837 -0.152895 7 6 0 -0.619478 -1.342536 -0.189623 8 6 0 -0.619393 1.342633 -0.189211 9 1 0 1.940415 2.498117 -0.151036 10 1 0 4.084980 1.242197 -0.064683 11 1 0 4.084901 -1.242436 -0.065064 12 1 0 1.940257 -2.498194 -0.151803 13 1 0 -0.839924 -1.840239 -1.156248 14 1 0 -0.839807 1.840648 -1.155682 15 16 0 -1.737639 0.000031 0.155059 16 8 0 -2.065401 -0.000175 1.563096 17 8 0 -2.812492 0.000214 -0.812827 18 1 0 -0.692873 -2.158559 0.557648 19 1 0 -0.692736 2.158431 0.558312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420403 0.000000 3 C 2.437976 1.392394 0.000000 4 C 2.793353 2.412617 1.402876 0.000000 5 C 2.412617 2.793353 2.429540 1.395450 0.000000 6 C 1.392394 2.437976 2.819598 2.429540 1.402875 7 C 1.491323 2.457248 3.754898 4.280199 3.817471 8 C 2.457248 1.491323 2.555027 3.817471 4.280199 9 H 3.428877 2.158800 1.088373 2.165235 3.414724 10 H 3.882780 3.398058 2.158796 1.089451 2.157333 11 H 3.398058 3.882780 3.415562 2.157333 1.089451 12 H 2.158800 3.428877 3.907959 3.414724 2.165235 13 H 2.162639 3.147277 4.389470 4.837712 4.273987 14 H 3.147277 2.162639 2.981414 4.273987 4.837712 15 S 2.592117 2.592117 3.945430 4.936368 4.936368 16 O 3.376624 3.376624 4.574950 5.512676 5.512676 17 O 3.667255 3.667255 4.995670 6.037075 6.037075 18 H 2.164725 3.289058 4.487782 4.827563 4.157068 19 H 3.289058 2.164725 2.822767 4.157068 4.827563 6 7 8 9 10 6 C 0.000000 7 C 2.555027 0.000000 8 C 3.754898 2.685169 0.000000 9 H 3.907959 4.615751 2.808775 0.000000 10 H 3.415562 5.369206 4.707092 2.486755 0.000000 11 H 2.158796 4.707092 5.369206 4.312534 2.484633 12 H 1.088373 2.808775 4.615751 4.996311 4.312534 13 H 2.981414 1.109355 3.333838 5.249959 5.911650 14 H 4.389470 3.333838 1.109355 3.028402 5.079562 15 S 3.945430 1.780892 1.780892 4.456704 5.957696 16 O 4.574950 2.639063 2.639063 5.022576 6.482309 17 O 4.995670 2.645879 2.645879 5.409955 7.048217 18 H 2.822767 1.108916 3.580719 5.396394 5.897484 19 H 4.487782 3.580719 1.108916 2.748099 4.904505 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079562 3.028402 0.000000 14 H 5.911650 5.249960 3.680887 0.000000 15 S 5.957696 4.456704 2.431463 2.431463 0.000000 16 O 6.482309 5.022576 3.504634 3.504634 1.445682 17 O 7.048217 5.409955 2.719601 2.719601 1.446414 18 H 4.904505 2.748099 1.749398 4.353246 2.431692 19 H 5.897483 5.396394 4.353246 1.749398 2.431692 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.748341 3.321339 0.000000 19 H 2.748341 3.321339 4.316991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196793 0.6828786 0.6068306 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 341.3587513985 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100424503762 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062688 -0.000008722 0.000303052 2 6 0.000062688 0.000008624 0.000303054 3 6 0.000069523 -0.000022717 -0.000076285 4 6 0.000069639 0.000009604 -0.000485836 5 6 0.000069638 -0.000009459 -0.000485841 6 6 0.000069524 0.000022736 -0.000076279 7 6 0.000060447 -0.000039821 0.000592395 8 6 0.000060449 0.000039635 0.000592406 9 1 0.000005524 -0.000002003 -0.000006806 10 1 -0.000003694 -0.000003419 -0.000068912 11 1 -0.000003693 0.000003440 -0.000068912 12 1 0.000005524 0.000002005 -0.000006805 13 1 0.000011468 -0.000027653 0.000088524 14 1 0.000011470 0.000027626 0.000088533 15 16 -0.000186552 -0.000000007 0.000087294 16 8 -0.001028455 0.000000073 -0.000254186 17 8 0.000640882 0.000000079 -0.000653327 18 1 0.000011466 0.000041700 0.000063971 19 1 0.000011464 -0.000041721 0.000063959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028455 RMS 0.000246012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017281738 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34052 # 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 0.732142 -0.710139 -0.184776 2 6 0 0.732187 0.710149 -0.184558 3 6 0 1.935807 1.409682 -0.154039 4 6 0 3.143877 0.697658 -0.115063 5 6 0 3.143832 -0.697822 -0.115278 6 6 0 1.935718 -1.409757 -0.154472 7 6 0 -0.618051 -1.343190 -0.177459 8 6 0 -0.617966 1.343284 -0.177046 9 1 0 1.941690 2.498043 -0.152715 10 1 0 4.086861 1.242217 -0.081342 11 1 0 4.086782 -1.242451 -0.081723 12 1 0 1.941531 -2.498120 -0.153482 13 1 0 -0.838100 -1.849737 -1.139652 14 1 0 -0.837983 1.850140 -1.139083 15 16 0 -1.738721 0.000031 0.155638 16 8 0 -2.081395 -0.000174 1.560168 17 8 0 -2.803334 0.000215 -0.823563 18 1 0 -0.690277 -2.152760 0.577043 19 1 0 -0.690141 2.152626 0.577705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420288 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395481 0.000000 6 C 1.392472 2.437908 2.819439 2.429486 1.402829 7 C 1.491250 2.457518 3.755136 4.280310 3.817346 8 C 2.457518 1.491250 2.554739 3.817346 4.280310 9 H 3.428771 2.158814 1.088378 2.165192 3.414690 10 H 3.882851 3.398175 2.158787 1.089450 2.157361 11 H 3.398175 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907805 3.414690 2.165192 13 H 2.162436 3.151352 4.392016 4.836852 4.269899 14 H 3.151352 2.162436 2.976277 4.269899 4.836853 15 S 2.593335 2.593335 3.947806 4.939608 4.939608 16 O 3.385981 3.385981 4.589565 5.531440 5.531440 17 O 3.662272 3.662272 4.989420 6.029736 6.029736 18 H 2.164440 3.286288 4.485732 4.827487 4.158912 19 H 3.286288 2.164440 2.825424 4.158912 4.827487 6 7 8 9 10 6 C 0.000000 7 C 2.554739 0.000000 8 C 3.755136 2.686474 0.000000 9 H 3.907805 4.616055 2.808184 0.000000 10 H 3.415514 5.369336 4.706885 2.486756 0.000000 11 H 2.158787 4.706885 5.369336 4.312512 2.484669 12 H 1.088378 2.808184 4.616055 4.996163 4.312512 13 H 2.976277 1.109426 3.342222 5.253995 5.910621 14 H 4.392016 3.342222 1.109426 3.019815 5.073704 15 S 3.947806 1.780758 1.780758 4.458763 5.961258 16 O 4.589565 2.639018 2.639018 5.035898 6.502728 17 O 4.989420 2.645307 2.645307 5.404112 7.040472 18 H 2.825423 1.109006 3.577178 5.393493 5.897491 19 H 4.485732 3.577178 1.109006 2.753063 4.907437 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073704 3.019815 0.000000 14 H 5.910621 5.253996 3.699877 0.000000 15 S 5.961258 4.458763 2.431160 2.431160 0.000000 16 O 6.502728 5.035897 3.500813 3.500813 1.445728 17 O 7.040472 5.404112 2.717421 2.717421 1.446456 18 H 4.907437 2.753063 1.749491 4.357765 2.431322 19 H 5.897490 5.393493 4.357765 1.749491 2.431322 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.745063 3.325960 0.000000 19 H 2.745063 3.325960 4.305386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204883 0.6821772 0.6061502 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 341.3182651081 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100549280360 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058779 -0.000009099 0.000284597 2 6 0.000058779 0.000009008 0.000284604 3 6 0.000062150 -0.000022273 -0.000072393 4 6 0.000058678 0.000009457 -0.000457138 5 6 0.000058678 -0.000009320 -0.000457139 6 6 0.000062152 0.000022291 -0.000072388 7 6 0.000055952 -0.000036745 0.000560345 8 6 0.000055954 0.000036570 0.000560356 9 1 0.000004929 -0.000001967 -0.000006445 10 1 -0.000004805 -0.000003398 -0.000064746 11 1 -0.000004805 0.000003418 -0.000064744 12 1 0.000004929 0.000001969 -0.000006446 13 1 0.000010956 -0.000024989 0.000085464 14 1 0.000010958 0.000024960 0.000085470 15 16 -0.000171107 -0.000000008 0.000082320 16 8 -0.000962547 0.000000070 -0.000254036 17 8 0.000618690 0.000000074 -0.000605939 18 1 0.000010841 0.000041052 0.000059137 19 1 0.000010837 -0.000041070 0.000059122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962547 RMS 0.000231794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018494116 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58483 # 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 0.733117 -0.710085 -0.178592 2 6 0 0.733162 0.710093 -0.178374 3 6 0 1.937052 1.409606 -0.155626 4 6 0 3.145364 0.697675 -0.124989 5 6 0 3.145320 -0.697836 -0.125203 6 6 0 1.936963 -1.409681 -0.156059 7 6 0 -0.616634 -1.343817 -0.165251 8 6 0 -0.616549 1.343907 -0.164839 9 1 0 1.942891 2.497973 -0.154402 10 1 0 4.088561 1.242236 -0.097964 11 1 0 4.088482 -1.242466 -0.098345 12 1 0 1.942732 -2.498049 -0.155169 13 1 0 -0.836309 -1.859216 -1.122896 14 1 0 -0.836192 1.859614 -1.122324 15 16 0 -1.739745 0.000031 0.156216 16 8 0 -2.097306 -0.000173 1.557077 17 8 0 -2.793984 0.000217 -0.834201 18 1 0 -0.687684 -2.146820 0.596473 19 1 0 -0.687548 2.146680 0.597132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793492 2.412825 1.402784 0.000000 5 C 2.412825 2.793492 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819287 2.429434 1.402784 7 C 1.491181 2.457777 3.755362 4.280413 3.817223 8 C 2.457777 1.491181 2.554462 3.817223 4.280413 9 H 3.428669 2.158827 1.088383 2.165152 3.414657 10 H 3.882920 3.398286 2.158779 1.089449 2.157389 11 H 3.398286 3.882920 3.415467 2.157389 1.089449 12 H 2.158827 3.428669 3.907659 3.414657 2.165152 13 H 2.162246 3.155425 4.394581 4.836035 4.265860 14 H 3.155425 2.162246 2.971177 4.265860 4.836035 15 S 2.594495 2.594495 3.950061 4.942678 4.942678 16 O 3.395264 3.395264 4.604006 5.549948 5.549948 17 O 3.657156 3.657156 4.982926 6.022067 6.022067 18 H 2.164165 3.283465 4.483643 4.827413 4.160804 19 H 3.283465 2.164165 2.828153 4.160804 4.827413 6 7 8 9 10 6 C 0.000000 7 C 2.554462 0.000000 8 C 3.755362 2.687724 0.000000 9 H 3.907659 4.616344 2.807616 0.000000 10 H 3.415467 5.369456 4.706683 2.486757 0.000000 11 H 2.158779 4.706683 5.369456 4.312492 2.484702 12 H 1.088383 2.807616 4.616344 4.996022 4.312492 13 H 2.971177 1.109494 3.350547 5.258044 5.909640 14 H 4.394581 3.350547 1.109494 3.011258 5.067905 15 S 3.950061 1.780631 1.780631 4.460717 5.964632 16 O 4.604006 2.638974 2.638974 5.049067 6.522859 17 O 4.982926 2.644764 2.644764 5.398046 7.032360 18 H 2.828153 1.109092 3.573489 5.390532 5.897496 19 H 4.483643 3.573489 1.109092 2.758155 4.910437 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067905 3.011258 0.000000 14 H 5.909640 5.258044 3.718830 0.000000 15 S 5.964632 4.460717 2.430868 2.430868 0.000000 16 O 6.522859 5.049067 3.496914 3.496914 1.445774 17 O 7.032360 5.398046 2.715387 2.715387 1.446494 18 H 4.910437 2.758155 1.749581 4.362090 2.430972 19 H 5.897496 5.390532 4.362090 1.749581 2.430972 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741876 3.330629 0.000000 19 H 2.741876 3.330629 4.293499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212464 0.6815128 0.6055057 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 341.2798904224 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100666728259 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054990 -0.000009413 0.000266623 2 6 0.000054991 0.000009327 0.000266621 3 6 0.000055287 -0.000021853 -0.000068484 4 6 0.000048520 0.000009362 -0.000429024 5 6 0.000048520 -0.000009233 -0.000429030 6 6 0.000055288 0.000021870 -0.000068474 7 6 0.000051581 -0.000033816 0.000528581 8 6 0.000051583 0.000033649 0.000528589 9 1 0.000004374 -0.000001934 -0.000006087 10 1 -0.000005824 -0.000003379 -0.000060670 11 1 -0.000005824 0.000003398 -0.000060669 12 1 0.000004374 0.000001935 -0.000006084 13 1 0.000010469 -0.000022347 0.000082369 14 1 0.000010470 0.000022325 0.000082377 15 16 -0.000156662 -0.000000007 0.000077432 16 8 -0.000898152 0.000000069 -0.000252847 17 8 0.000595585 0.000000065 -0.000559905 18 1 0.000010217 0.000040343 0.000054346 19 1 0.000010215 -0.000040362 0.000054337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898152 RMS 0.000217858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019822590 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82913 # 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 0.734072 -0.710033 -0.172427 2 6 0 0.734117 0.710039 -0.172209 3 6 0 1.938223 1.409534 -0.157222 4 6 0 3.146718 0.697691 -0.134900 5 6 0 3.146674 -0.697849 -0.135114 6 6 0 1.938133 -1.409609 -0.157654 7 6 0 -0.615227 -1.344415 -0.153003 8 6 0 -0.615141 1.344501 -0.152590 9 1 0 1.944018 2.497906 -0.156096 10 1 0 4.090080 1.242255 -0.114550 11 1 0 4.090001 -1.242479 -0.114931 12 1 0 1.943859 -2.497982 -0.156863 13 1 0 -0.834551 -1.868672 -1.105982 14 1 0 -0.834433 1.869065 -1.105408 15 16 0 -1.740709 0.000031 0.156790 16 8 0 -2.113131 -0.000172 1.553823 17 8 0 -2.784445 0.000218 -0.844738 18 1 0 -0.685095 -2.140738 0.615929 19 1 0 -0.684959 2.140592 0.616587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437781 1.392619 0.000000 4 C 2.793556 2.412921 1.402740 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437781 2.819143 2.429384 1.402740 7 C 1.491115 2.458024 3.755577 4.280508 3.817101 8 C 2.458024 1.491115 2.554196 3.817101 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882985 3.398392 2.158771 1.089448 2.157415 11 H 3.398392 3.882985 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907520 3.414626 2.165113 13 H 2.162070 3.159494 4.397165 4.835258 4.261874 14 H 3.159494 2.162070 2.966116 4.261874 4.835259 15 S 2.595596 2.595596 3.952195 4.945580 4.945580 16 O 3.404469 3.404469 4.618269 5.568196 5.568196 17 O 3.651906 3.651906 4.976187 6.014069 6.014070 18 H 2.163899 3.280588 4.481517 4.827340 4.162746 19 H 3.280588 2.163899 2.830956 4.162745 4.827340 6 7 8 9 10 6 C 0.000000 7 C 2.554196 0.000000 8 C 3.755577 2.688917 0.000000 9 H 3.907520 4.616620 2.807071 0.000000 10 H 3.415423 5.369567 4.706486 2.486759 0.000000 11 H 2.158771 4.706486 5.369567 4.312473 2.484733 12 H 1.088388 2.807072 4.616620 4.995888 4.312473 13 H 2.966116 1.109557 3.358806 5.262104 5.908705 14 H 4.397165 3.358806 1.109557 3.002736 5.062166 15 S 3.952195 1.780511 1.780511 4.462566 5.967818 16 O 4.618269 2.638933 2.638933 5.062082 6.542700 17 O 4.976187 2.644247 2.644247 5.391756 7.023882 18 H 2.830956 1.109175 3.569651 5.387511 5.897503 19 H 4.481517 3.569651 1.109175 2.763374 4.913509 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062166 3.002736 0.000000 14 H 5.908705 5.262104 3.737736 0.000000 15 S 5.967818 4.462566 2.430590 2.430590 0.000000 16 O 6.542699 5.062082 3.492939 3.492939 1.445821 17 O 7.023882 5.391756 2.713500 2.713500 1.446528 18 H 4.913509 2.763374 1.749668 4.366213 2.430642 19 H 5.897503 5.387511 4.366213 1.749668 2.430642 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738787 3.335343 0.000000 19 H 2.738787 3.335343 4.281330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219551 0.6808855 0.6048970 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 341.2436254420 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000152 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100776978249 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051349 -0.000009723 0.000249088 2 6 0.000051350 0.000009644 0.000249099 3 6 0.000048859 -0.000021451 -0.000064555 4 6 0.000039173 0.000009254 -0.000401469 5 6 0.000039172 -0.000009134 -0.000401474 6 6 0.000048861 0.000021468 -0.000064557 7 6 0.000047322 -0.000031021 0.000497098 8 6 0.000047324 0.000030867 0.000497109 9 1 0.000003855 -0.000001902 -0.000005726 10 1 -0.000006754 -0.000003360 -0.000056683 11 1 -0.000006754 0.000003378 -0.000056684 12 1 0.000003855 0.000001903 -0.000005730 13 1 0.000010004 -0.000019745 0.000079247 14 1 0.000010007 0.000019714 0.000079250 15 16 -0.000143178 -0.000000007 0.000072617 16 8 -0.000835240 0.000000065 -0.000250658 17 8 0.000571598 0.000000062 -0.000515175 18 1 0.000009600 0.000039578 0.000049611 19 1 0.000009596 -0.000039591 0.000049593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835240 RMS 0.000204192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021297462 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07344 # 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 0.735007 -0.709984 -0.166280 2 6 0 0.735052 0.709989 -0.166062 3 6 0 1.939318 1.409466 -0.158826 4 6 0 3.147939 0.697706 -0.144796 5 6 0 3.147895 -0.697861 -0.145010 6 6 0 1.939229 -1.409540 -0.159259 7 6 0 -0.613830 -1.344985 -0.140716 8 6 0 -0.613744 1.345067 -0.140303 9 1 0 1.945071 2.497843 -0.157796 10 1 0 4.091419 1.242272 -0.131100 11 1 0 4.091340 -1.242491 -0.131481 12 1 0 1.944913 -2.497918 -0.158564 13 1 0 -0.832825 -1.878099 -1.088914 14 1 0 -0.832706 1.878486 -1.088337 15 16 0 -1.741615 0.000031 0.157362 16 8 0 -2.128867 -0.000171 1.550406 17 8 0 -2.774717 0.000219 -0.855173 18 1 0 -0.682512 -2.134516 0.635408 19 1 0 -0.682376 2.134364 0.636063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413013 1.402699 0.000000 5 C 2.413013 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819007 2.429337 1.402699 7 C 1.491053 2.458259 3.755781 4.280596 3.816983 8 C 2.458259 1.491053 2.553942 3.816983 4.280596 9 H 3.428481 2.158851 1.088392 2.165076 3.414597 10 H 3.883046 3.398492 2.158763 1.089447 2.157440 11 H 3.398492 3.883046 3.415380 2.157440 1.089447 12 H 2.158851 3.428481 3.907388 3.414597 2.165076 13 H 2.161907 3.163557 4.399765 4.834523 4.257940 14 H 3.163557 2.161907 2.961096 4.257940 4.834523 15 S 2.596636 2.596636 3.954207 4.948312 4.948312 16 O 3.413593 3.413593 4.632352 5.586182 5.586182 17 O 3.646522 3.646522 4.969206 6.005746 6.005746 18 H 2.163643 3.277658 4.479353 4.827271 4.164738 19 H 3.277658 2.163643 2.833833 4.164738 4.827272 6 7 8 9 10 6 C 0.000000 7 C 2.553942 0.000000 8 C 3.755781 2.690051 0.000000 9 H 3.907388 4.616881 2.806552 0.000000 10 H 3.415380 5.369670 4.706295 2.486761 0.000000 11 H 2.158763 4.706295 5.369670 4.312454 2.484763 12 H 1.088392 2.806552 4.616881 4.995761 4.312454 13 H 2.961096 1.109617 3.366995 5.266171 5.907817 14 H 4.399765 3.366995 1.109617 2.994254 5.056489 15 S 3.954207 1.780398 1.780398 4.464308 5.970817 16 O 4.632352 2.638893 2.638894 5.074939 6.562247 17 O 4.969206 2.643758 2.643758 5.385245 7.015041 18 H 2.833833 1.109254 3.565662 5.384432 5.897511 19 H 4.479354 3.565663 1.109254 2.768720 4.916654 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056489 2.994254 0.000000 14 H 5.907817 5.266171 3.756585 0.000000 15 S 5.970817 4.464308 2.430324 2.430324 0.000000 16 O 6.562247 5.074939 3.488890 3.488890 1.445869 17 O 7.015041 5.385245 2.711763 2.711763 1.446557 18 H 4.916654 2.768720 1.749751 4.370130 2.430333 19 H 5.897512 5.384432 4.370130 1.749751 2.430333 16 17 18 19 16 O 0.000000 17 O 2.490770 0.000000 18 H 2.735799 3.340097 0.000000 19 H 2.735799 3.340097 4.268879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226155 0.6802951 0.6043240 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 341.2094689331 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100880155112 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047863 -0.000010038 0.000231984 2 6 0.000047863 0.000009961 0.000231985 3 6 0.000042853 -0.000021075 -0.000060624 4 6 0.000030612 0.000009134 -0.000374459 5 6 0.000030612 -0.000009021 -0.000374454 6 6 0.000042853 0.000021090 -0.000060606 7 6 0.000043173 -0.000028361 0.000465889 8 6 0.000043174 0.000028213 0.000465897 9 1 0.000003372 -0.000001872 -0.000005374 10 1 -0.000007599 -0.000003341 -0.000052784 11 1 -0.000007600 0.000003359 -0.000052779 12 1 0.000003372 0.000001874 -0.000005367 13 1 0.000009564 -0.000017165 0.000076092 14 1 0.000009562 0.000017150 0.000076100 15 16 -0.000130642 -0.000000006 0.000067881 16 8 -0.000773774 0.000000061 -0.000247483 17 8 0.000546767 0.000000054 -0.000471720 18 1 0.000008987 0.000038748 0.000044913 19 1 0.000008988 -0.000038766 0.000044910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773774 RMS 0.000190784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022946093 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31774 # 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 0.735921 -0.709938 -0.160149 2 6 0 0.735966 0.709940 -0.159931 3 6 0 1.940338 1.409402 -0.160437 4 6 0 3.149028 0.697720 -0.154678 5 6 0 3.148983 -0.697873 -0.154892 6 6 0 1.940249 -1.409476 -0.160870 7 6 0 -0.612443 -1.345523 -0.128393 8 6 0 -0.612358 1.345602 -0.127979 9 1 0 1.946050 2.497783 -0.159503 10 1 0 4.092578 1.242288 -0.147616 11 1 0 4.092499 -1.242503 -0.147997 12 1 0 1.945892 -2.497858 -0.160270 13 1 0 -0.831130 -1.887492 -1.071695 14 1 0 -0.831010 1.887874 -1.071115 15 16 0 -1.742462 0.000031 0.157931 16 8 0 -2.144512 -0.000170 1.546826 17 8 0 -2.764803 0.000221 -0.865505 18 1 0 -0.679935 -2.128154 0.654900 19 1 0 -0.679800 2.127995 0.655555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419878 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793675 2.413099 1.402659 0.000000 5 C 2.413099 2.793675 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818878 2.429292 1.402659 7 C 1.490994 2.458482 3.755973 4.280677 3.816868 8 C 2.458482 1.490994 2.553700 3.816868 4.280677 9 H 3.428395 2.158863 1.088397 2.165041 3.414570 10 H 3.883104 3.398587 2.158756 1.089446 2.157463 11 H 3.398587 3.883104 3.415340 2.157463 1.089446 12 H 2.158863 3.428395 3.907264 3.414570 2.165041 13 H 2.161758 3.167610 4.402379 4.833828 4.254059 14 H 3.167611 2.161758 2.956119 4.254059 4.833829 15 S 2.597616 2.597616 3.956097 4.950875 4.950875 16 O 3.422635 3.422635 4.646251 5.603903 5.603903 17 O 3.641005 3.641005 4.961982 5.997097 5.997097 18 H 2.163398 3.274676 4.477154 4.827208 4.166784 19 H 3.274676 2.163398 2.836784 4.166784 4.827208 6 7 8 9 10 6 C 0.000000 7 C 2.553700 0.000000 8 C 3.755973 2.691125 0.000000 9 H 3.907264 4.617127 2.806059 0.000000 10 H 3.415340 5.369764 4.706111 2.486763 0.000000 11 H 2.158756 4.706111 5.369764 4.312437 2.484791 12 H 1.088397 2.806059 4.617127 4.995641 4.312437 13 H 2.956119 1.109672 3.375108 5.270243 5.906974 14 H 4.402379 3.375108 1.109672 2.985815 5.050876 15 S 3.956097 1.780292 1.780292 4.465944 5.973630 16 O 4.646250 2.638858 2.638858 5.087635 6.581499 17 O 4.961982 2.643296 2.643296 5.378512 7.005838 18 H 2.836784 1.109330 3.561523 5.381296 5.897525 19 H 4.477154 3.561522 1.109330 2.774194 4.919873 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050876 2.985815 0.000000 14 H 5.906975 5.270244 3.775366 0.000000 15 S 5.973630 4.465944 2.430072 2.430072 0.000000 16 O 6.581499 5.087635 3.484768 3.484768 1.445916 17 O 7.005838 5.378513 2.710178 2.710178 1.446582 18 H 4.919873 2.774194 1.749831 4.373835 2.430043 19 H 5.897524 5.381296 4.373835 1.749831 2.430043 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 2.732916 3.344889 0.000000 19 H 2.732916 3.344889 4.256149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232291 0.6797415 0.6037867 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 341.1774207105 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100976377483 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044481 -0.000010269 0.000215282 2 6 0.000044482 0.000010203 0.000215276 3 6 0.000037354 -0.000020723 -0.000056673 4 6 0.000022765 0.000009088 -0.000347939 5 6 0.000022764 -0.000008983 -0.000347958 6 6 0.000037358 0.000020739 -0.000056679 7 6 0.000039133 -0.000025850 0.000434946 8 6 0.000039135 0.000025717 0.000434952 9 1 0.000002926 -0.000001844 -0.000005011 10 1 -0.000008362 -0.000003326 -0.000048958 11 1 -0.000008361 0.000003341 -0.000048963 12 1 0.000002926 0.000001845 -0.000005018 13 1 0.000009139 -0.000014637 0.000072909 14 1 0.000009142 0.000014604 0.000072913 15 16 -0.000118979 -0.000000008 0.000063260 16 8 -0.000713723 0.000000067 -0.000243333 17 8 0.000521056 0.000000047 -0.000429552 18 1 0.000008384 0.000037867 0.000040283 19 1 0.000008380 -0.000037876 0.000040262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713723 RMS 0.000177621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024798999 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56204 # 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 0.736814 -0.709894 -0.154034 2 6 0 0.736859 0.709895 -0.153816 3 6 0 1.941283 1.409342 -0.162055 4 6 0 3.149984 0.697734 -0.164546 5 6 0 3.149939 -0.697884 -0.164760 6 6 0 1.941194 -1.409415 -0.162488 7 6 0 -0.611067 -1.346031 -0.116035 8 6 0 -0.610982 1.346106 -0.115622 9 1 0 1.946955 2.497727 -0.161214 10 1 0 4.093558 1.242304 -0.164098 11 1 0 4.093480 -1.242513 -0.164480 12 1 0 1.946797 -2.497801 -0.161982 13 1 0 -0.829464 -1.896846 -1.054327 14 1 0 -0.829344 1.897223 -1.053745 15 16 0 -1.743250 0.000031 0.158496 16 8 0 -2.160063 -0.000168 1.543082 17 8 0 -2.754704 0.000222 -0.875730 18 1 0 -0.677367 -2.121652 0.674402 19 1 0 -0.677233 2.121488 0.675054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419789 0.000000 3 C 2.437616 1.392815 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429250 1.395618 0.000000 6 C 1.392815 2.437616 2.818757 2.429250 1.402622 7 C 1.490938 2.458692 3.756154 4.280752 3.816758 8 C 2.458692 1.490938 2.553470 3.816758 4.280752 9 H 3.428313 2.158873 1.088401 2.165009 3.414544 10 H 3.883158 3.398676 2.158749 1.089445 2.157486 11 H 3.398676 3.883158 3.415302 2.157486 1.089445 12 H 2.158873 3.428313 3.907147 3.414544 2.165009 13 H 2.161622 3.171654 4.405005 4.833173 4.250234 14 H 3.171654 2.161622 2.951188 4.250234 4.833173 15 S 2.598535 2.598535 3.957865 4.953270 4.953270 16 O 3.431590 3.431590 4.659963 5.621357 5.621357 17 O 3.635355 3.635355 4.954517 5.988125 5.988125 18 H 2.163163 3.271641 4.474920 4.827151 4.168883 19 H 3.271642 2.163163 2.839811 4.168883 4.827151 6 7 8 9 10 6 C 0.000000 7 C 2.553470 0.000000 8 C 3.756154 2.692137 0.000000 9 H 3.907147 4.617359 2.805593 0.000000 10 H 3.415302 5.369850 4.705935 2.486765 0.000000 11 H 2.158749 4.705935 5.369850 4.312421 2.484817 12 H 1.088401 2.805593 4.617359 4.995529 4.312421 13 H 2.951188 1.109724 3.383141 5.274318 5.906177 14 H 4.405005 3.383140 1.109724 2.977424 5.045330 15 S 3.957865 1.780193 1.780193 4.467473 5.976257 16 O 4.659963 2.638826 2.638826 5.100168 6.600453 17 O 4.954517 2.642860 2.642860 5.371561 6.996276 18 H 2.839811 1.109403 3.557230 5.378103 5.897543 19 H 4.474920 3.557230 1.109403 2.779795 4.923169 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045330 2.977424 0.000000 14 H 5.906176 5.274318 3.794069 0.000000 15 S 5.976257 4.467473 2.429833 2.429833 0.000000 16 O 6.600453 5.100168 3.480577 3.480577 1.445964 17 O 6.996276 5.371561 2.708747 2.708747 1.446604 18 H 4.923169 2.779796 1.749908 4.377321 2.429774 19 H 5.897543 5.378103 4.377321 1.749908 2.429774 16 17 18 19 16 O 0.000000 17 O 2.490834 0.000000 18 H 2.730144 3.349714 0.000000 19 H 2.730144 3.349714 4.243140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237967 0.6792245 0.6032850 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 341.1474771502 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101065757543 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041260 -0.000010519 0.000198947 2 6 0.000041261 0.000010452 0.000198951 3 6 0.000032251 -0.000020393 -0.000052737 4 6 0.000015666 0.000009018 -0.000321934 5 6 0.000015667 -0.000008920 -0.000321914 6 6 0.000032249 0.000020407 -0.000052729 7 6 0.000035186 -0.000023479 0.000404254 8 6 0.000035188 0.000023348 0.000404265 9 1 0.000002514 -0.000001818 -0.000004663 10 1 -0.000009045 -0.000003309 -0.000045220 11 1 -0.000009046 0.000003325 -0.000045212 12 1 0.000002513 0.000001819 -0.000004659 13 1 0.000008739 -0.000012128 0.000069694 14 1 0.000008738 0.000012115 0.000069696 15 16 -0.000108243 -0.000000001 0.000058736 16 8 -0.000655032 0.000000051 -0.000238285 17 8 0.000494565 0.000000044 -0.000388560 18 1 0.000007785 0.000036921 0.000035688 19 1 0.000007783 -0.000036934 0.000035684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655032 RMS 0.000164695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026910097 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80635 # 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 0.737685 -0.709854 -0.147933 2 6 0 0.737730 0.709852 -0.147715 3 6 0 1.942152 1.409286 -0.163679 4 6 0 3.150807 0.697748 -0.174399 5 6 0 3.150763 -0.697894 -0.174613 6 6 0 1.942062 -1.409359 -0.164112 7 6 0 -0.609703 -1.346507 -0.103645 8 6 0 -0.609617 1.346578 -0.103231 9 1 0 1.947786 2.497675 -0.162930 10 1 0 4.094360 1.242318 -0.180549 11 1 0 4.094281 -1.242523 -0.180930 12 1 0 1.947627 -2.497749 -0.163697 13 1 0 -0.827827 -1.906156 -1.036815 14 1 0 -0.827706 1.906527 -1.036229 15 16 0 -1.743980 0.000031 0.159059 16 8 0 -2.175517 -0.000168 1.539176 17 8 0 -2.744421 0.000223 -0.885848 18 1 0 -0.674809 -2.115013 0.693905 19 1 0 -0.674675 2.114842 0.694556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419706 0.000000 3 C 2.437568 1.392872 0.000000 4 C 2.793779 2.413255 1.402587 0.000000 5 C 2.413255 2.793779 2.429211 1.395642 0.000000 6 C 1.392872 2.437568 2.818644 2.429211 1.402587 7 C 1.490887 2.458888 3.756322 4.280820 3.816653 8 C 2.458888 1.490887 2.553255 3.816653 4.280820 9 H 3.428237 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157507 11 H 3.398759 3.883208 3.415267 2.157507 1.089444 12 H 2.158883 3.428237 3.907038 3.414521 2.164978 13 H 2.161499 3.175684 4.407642 4.832557 4.246465 14 H 3.175684 2.161499 2.946304 4.246466 4.832557 15 S 2.599392 2.599392 3.959510 4.955496 4.955496 16 O 3.440456 3.440456 4.673486 5.638542 5.638542 17 O 3.629571 3.629571 4.946812 5.978830 5.978830 18 H 2.162939 3.268556 4.472652 4.827102 4.171037 19 H 3.268555 2.162939 2.842914 4.171037 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.553255 0.000000 8 C 3.756322 2.693085 0.000000 9 H 3.907038 4.617575 2.805156 0.000000 10 H 3.415267 5.369929 4.705768 2.486768 0.000000 11 H 2.158742 4.705768 5.369929 4.312406 2.484841 12 H 1.088404 2.805156 4.617575 4.995424 4.312406 13 H 2.946304 1.109771 3.391087 5.278393 5.905422 14 H 4.407642 3.391087 1.109771 2.969085 5.039851 15 S 3.959510 1.780102 1.780102 4.468897 5.978697 16 O 4.673485 2.638800 2.638800 5.112535 6.619108 17 O 4.946812 2.642451 2.642451 5.364390 6.986356 18 H 2.842914 1.109471 3.552786 5.374855 5.897569 19 H 4.472652 3.552786 1.109471 2.785524 4.926541 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039852 2.969085 0.000000 14 H 5.905423 5.278393 3.812684 0.000000 15 S 5.978697 4.468896 2.429609 2.429609 0.000000 16 O 6.619107 5.112534 3.476318 3.476318 1.446011 17 O 6.986356 5.364390 2.707472 2.707472 1.446621 18 H 4.926541 2.785524 1.749979 4.380585 2.429526 19 H 5.897569 5.374855 4.380585 1.749979 2.429526 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.727485 3.354569 0.000000 19 H 2.727485 3.354569 4.229855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243197 0.6787442 0.6028188 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 341.1196381306 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101148400985 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038178 -0.000010737 0.000182971 2 6 0.000038179 0.000010681 0.000182965 3 6 0.000027558 -0.000020085 -0.000048808 4 6 0.000009279 0.000008956 -0.000296340 5 6 0.000009278 -0.000008865 -0.000296368 6 6 0.000027561 0.000020099 -0.000048803 7 6 0.000031354 -0.000021259 0.000373820 8 6 0.000031355 0.000021145 0.000373825 9 1 0.000002135 -0.000001793 -0.000004302 10 1 -0.000009651 -0.000003296 -0.000041539 11 1 -0.000009649 0.000003308 -0.000041546 12 1 0.000002136 0.000001794 -0.000004307 13 1 0.000008353 -0.000009674 0.000066441 14 1 0.000008356 0.000009644 0.000066444 15 16 -0.000098402 -0.000000012 0.000054258 16 8 -0.000597676 0.000000063 -0.000232271 17 8 0.000467280 0.000000039 -0.000348744 18 1 0.000007190 0.000035919 0.000031162 19 1 0.000007187 -0.000035927 0.000031143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597676 RMS 0.000151992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029326739 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05065 # 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 0.738535 -0.709816 -0.141845 2 6 0 0.738580 0.709813 -0.141627 3 6 0 1.942944 1.409234 -0.165307 4 6 0 3.151499 0.697760 -0.184238 5 6 0 3.151454 -0.697903 -0.184453 6 6 0 1.942855 -1.409306 -0.165740 7 6 0 -0.608349 -1.346950 -0.091224 8 6 0 -0.608264 1.347017 -0.090811 9 1 0 1.948542 2.497627 -0.164649 10 1 0 4.094984 1.242332 -0.196967 11 1 0 4.094906 -1.242531 -0.197349 12 1 0 1.948384 -2.497700 -0.165416 13 1 0 -0.826219 -1.915417 -1.019160 14 1 0 -0.826097 1.915782 -1.018572 15 16 0 -1.744650 0.000031 0.159618 16 8 0 -2.190871 -0.000166 1.535107 17 8 0 -2.733956 0.000224 -0.895856 18 1 0 -0.672263 -2.108237 0.713405 19 1 0 -0.672129 2.108060 0.714052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793826 2.413325 1.402554 0.000000 5 C 2.413325 2.793826 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490838 2.459071 3.756479 4.280882 3.816553 8 C 2.459071 1.490838 2.553053 3.816553 4.280882 9 H 3.428166 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398837 2.158735 1.089443 2.157526 11 H 3.398837 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428166 3.906937 3.414499 2.164950 13 H 2.161391 3.179700 4.410287 4.831980 4.242754 14 H 3.179700 2.161391 2.941469 4.242754 4.831979 15 S 2.600187 2.600187 3.961033 4.957553 4.957553 16 O 3.449231 3.449231 4.686816 5.655454 5.655454 17 O 3.623656 3.623656 4.938866 5.969215 5.969215 18 H 2.162726 3.265419 4.470351 4.827063 4.173248 19 H 3.265419 2.162726 2.846092 4.173248 4.827063 6 7 8 9 10 6 C 0.000000 7 C 2.553053 0.000000 8 C 3.756479 2.693967 0.000000 9 H 3.906937 4.617776 2.804748 0.000000 10 H 3.415234 5.370001 4.705611 2.486770 0.000000 11 H 2.158735 4.705611 5.370001 4.312392 2.484863 12 H 1.088408 2.804748 4.617776 4.995326 4.312392 13 H 2.941469 1.109814 3.398943 5.282466 5.904712 14 H 4.410287 3.398943 1.109814 2.960802 5.034443 15 S 3.961033 1.780017 1.780017 4.470213 5.980953 16 O 4.686816 2.638780 2.638780 5.124732 6.637459 17 O 4.938866 2.642067 2.642067 5.357002 6.976081 18 H 2.846092 1.109536 3.548188 5.371552 5.897604 19 H 4.470351 3.548188 1.109536 2.791379 4.929991 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034443 2.960802 0.000000 14 H 5.904712 5.282465 3.831200 0.000000 15 S 5.980953 4.470213 2.429398 2.429398 0.000000 16 O 6.637459 5.124733 3.471994 3.471994 1.446058 17 O 6.976081 5.357002 2.706353 2.706353 1.446634 18 H 4.929991 2.791379 1.750047 4.383622 2.429298 19 H 5.897604 5.371552 4.383622 1.750047 2.429298 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724945 3.359451 0.000000 19 H 2.724945 3.359450 4.216297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247991 0.6783005 0.6023879 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 341.0939018316 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101224406718 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035268 -0.000010996 0.000167297 2 6 0.000035268 0.000010940 0.000167309 3 6 0.000023218 -0.000019802 -0.000044869 4 6 0.000003612 0.000008847 -0.000271225 5 6 0.000003612 -0.000008765 -0.000271205 6 6 0.000023217 0.000019814 -0.000044864 7 6 0.000027610 -0.000019188 0.000343614 8 6 0.000027611 0.000019078 0.000343621 9 1 0.000001791 -0.000001771 -0.000003954 10 1 -0.000010180 -0.000003280 -0.000037944 11 1 -0.000010182 0.000003294 -0.000037937 12 1 0.000001791 0.000001772 -0.000003948 13 1 0.000007988 -0.000007244 0.000063157 14 1 0.000007987 0.000007233 0.000063159 15 16 -0.000089396 0.000000004 0.000049852 16 8 -0.000541615 0.000000043 -0.000225336 17 8 0.000439198 0.000000032 -0.000310070 18 1 0.000006602 0.000034854 0.000026674 19 1 0.000006600 -0.000034864 0.000026671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541615 RMS 0.000139500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032125830 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29496 # 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 0.739363 -0.709781 -0.135770 2 6 0 0.739408 0.709776 -0.135552 3 6 0 1.943660 1.409186 -0.166939 4 6 0 3.152058 0.697772 -0.194063 5 6 0 3.152014 -0.697912 -0.194277 6 6 0 1.943571 -1.409257 -0.167372 7 6 0 -0.607007 -1.347360 -0.078776 8 6 0 -0.606922 1.347423 -0.078362 9 1 0 1.949224 2.497582 -0.166370 10 1 0 4.095431 1.242345 -0.213356 11 1 0 4.095352 -1.242539 -0.213737 12 1 0 1.949065 -2.497654 -0.167137 13 1 0 -0.824637 -1.924624 -1.001369 14 1 0 -0.824515 1.924984 -1.000777 15 16 0 -1.745262 0.000031 0.160173 16 8 0 -2.206124 -0.000165 1.530875 17 8 0 -2.723311 0.000226 -0.905754 18 1 0 -0.669730 -2.101326 0.732893 19 1 0 -0.669596 2.101143 0.733539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413390 1.402523 0.000000 5 C 2.413390 2.793869 2.429141 1.395684 0.000000 6 C 1.392976 2.437483 2.818443 2.429141 1.402523 7 C 1.490794 2.459241 3.756623 4.280938 3.816459 8 C 2.459241 1.490794 2.552866 3.816459 4.280938 9 H 3.428101 2.158901 1.088411 2.164923 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164923 13 H 2.161296 3.183698 4.412938 4.831439 4.239100 14 H 3.183698 2.161296 2.936686 4.239100 4.831439 15 S 2.600918 2.600918 3.962432 4.959443 4.959443 16 O 3.457911 3.457911 4.699952 5.672093 5.672093 17 O 3.617609 3.617609 4.930683 5.959281 5.959282 18 H 2.162525 3.262232 4.468019 4.827034 4.175517 19 H 3.262232 2.162525 2.849346 4.175517 4.827034 6 7 8 9 10 6 C 0.000000 7 C 2.552866 0.000000 8 C 3.756623 2.694783 0.000000 9 H 3.906844 4.617961 2.804370 0.000000 10 H 3.415203 5.370066 4.705463 2.486772 0.000000 11 H 2.158729 4.705463 5.370066 4.312379 2.484884 12 H 1.088411 2.804370 4.617961 4.995236 4.312379 13 H 2.936686 1.109853 3.406704 5.286532 5.904043 14 H 4.412938 3.406704 1.109853 2.952580 5.029105 15 S 3.962432 1.779939 1.779939 4.471422 5.983023 16 O 4.699952 2.638766 2.638766 5.136759 6.655506 17 O 4.930683 2.641708 2.641708 5.349398 6.965452 18 H 2.849346 1.109597 3.543437 5.368197 5.897650 19 H 4.468019 3.543437 1.109597 2.797359 4.933521 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029105 2.952580 0.000000 14 H 5.904043 5.286533 3.849607 0.000000 15 S 5.983023 4.471422 2.429202 2.429202 0.000000 16 O 6.655506 5.136759 3.467608 3.467608 1.446105 17 O 6.965452 5.349398 2.705393 2.705393 1.446644 18 H 4.933521 2.797359 1.750110 4.386427 2.429090 19 H 5.897650 5.368197 4.386427 1.750110 2.429090 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722528 3.364354 0.000000 19 H 2.722528 3.364354 4.202468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252357 0.6778931 0.6019925 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 341.0702652564 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101293866752 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032491 -0.000011223 0.000151953 2 6 0.000032491 0.000011176 0.000151949 3 6 0.000019282 -0.000019539 -0.000040963 4 6 -0.000001386 0.000008755 -0.000246471 5 6 -0.000001387 -0.000008679 -0.000246493 6 6 0.000019285 0.000019551 -0.000040957 7 6 0.000023957 -0.000017254 0.000313627 8 6 0.000023958 0.000017159 0.000313632 9 1 0.000001478 -0.000001750 -0.000003593 10 1 -0.000010641 -0.000003269 -0.000034390 11 1 -0.000010639 0.000003279 -0.000034394 12 1 0.000001480 0.000001751 -0.000003598 13 1 0.000007636 -0.000004874 0.000059837 14 1 0.000007637 0.000004846 0.000059839 15 16 -0.000081262 -0.000000015 0.000045587 16 8 -0.000486772 0.000000059 -0.000217566 17 8 0.000410353 0.000000032 -0.000272491 18 1 0.000006021 0.000033733 0.000022256 19 1 0.000006019 -0.000033739 0.000022239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486772 RMS 0.000127214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035412643 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53926 # 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 0.740168 -0.709749 -0.129705 2 6 0 0.740213 0.709742 -0.129487 3 6 0 1.944299 1.409142 -0.168574 4 6 0 3.152486 0.697783 -0.203874 5 6 0 3.152442 -0.697920 -0.204089 6 6 0 1.944210 -1.409213 -0.169007 7 6 0 -0.605677 -1.347736 -0.066302 8 6 0 -0.605591 1.347795 -0.065888 9 1 0 1.949830 2.497541 -0.168092 10 1 0 4.095701 1.242356 -0.229715 11 1 0 4.095622 -1.242546 -0.230097 12 1 0 1.949672 -2.497613 -0.168860 13 1 0 -0.823081 -1.933771 -0.983442 14 1 0 -0.822959 1.934125 -0.982849 15 16 0 -1.745815 0.000031 0.160724 16 8 0 -2.221271 -0.000164 1.526481 17 8 0 -2.712487 0.000227 -0.915538 18 1 0 -0.667211 -2.094280 0.752366 19 1 0 -0.667079 2.094092 0.753008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419491 0.000000 3 C 2.437445 1.393022 0.000000 4 C 2.793908 2.413449 1.402495 0.000000 5 C 2.413449 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437445 2.818355 2.429111 1.402495 7 C 1.490754 2.459396 3.756755 4.280988 3.816373 8 C 2.459396 1.490754 2.552695 3.816373 4.280988 9 H 3.428041 2.158909 1.088414 2.164899 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428041 3.906758 3.414461 2.164899 13 H 2.161214 3.187678 4.415594 4.830936 4.235505 14 H 3.187678 2.161214 2.931956 4.235505 4.830936 15 S 2.601586 2.601586 3.963707 4.961164 4.961164 16 O 3.466495 3.466495 4.712890 5.688455 5.688455 17 O 3.611430 3.611431 4.922262 5.949030 5.949030 18 H 2.162335 3.258995 4.465656 4.827018 4.177843 19 H 3.258996 2.162335 2.852677 4.177843 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552695 0.000000 8 C 3.756755 2.695531 0.000000 9 H 3.906758 4.618131 2.804023 0.000000 10 H 3.415175 5.370124 4.705327 2.486774 0.000000 11 H 2.158723 4.705327 5.370124 4.312368 2.484902 12 H 1.088414 2.804023 4.618131 4.995154 4.312368 13 H 2.931956 1.109887 3.414364 5.290592 5.903415 14 H 4.415594 3.414364 1.109887 2.944423 5.023840 15 S 3.963707 1.779868 1.779868 4.472524 5.984908 16 O 4.712890 2.638760 2.638760 5.148611 6.673246 17 O 4.922262 2.641374 2.641374 5.341579 6.954471 18 H 2.852677 1.109654 3.538533 5.364790 5.897708 19 H 4.465656 3.538533 1.109654 2.803464 4.937132 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023840 2.944422 0.000000 14 H 5.903415 5.290592 3.867897 0.000000 15 S 5.984908 4.472525 2.429021 2.429021 0.000000 16 O 6.673247 5.148612 3.463162 3.463162 1.446151 17 O 6.954471 5.341578 2.704591 2.704591 1.446649 18 H 4.937132 2.803464 1.750168 4.388995 2.428902 19 H 5.897708 5.364791 4.388995 1.750168 2.428902 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720236 3.369275 0.000000 19 H 2.720236 3.369275 4.188372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256306 0.6775222 0.6016324 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 341.0487310035 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000108 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101356866157 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029848 -0.000011429 0.000136860 2 6 0.000029849 0.000011384 0.000136869 3 6 0.000015746 -0.000019299 -0.000037052 4 6 -0.000005730 0.000008672 -0.000222126 5 6 -0.000005731 -0.000008605 -0.000222109 6 6 0.000015745 0.000019310 -0.000037045 7 6 0.000020406 -0.000015497 0.000283838 8 6 0.000020406 0.000015406 0.000283843 9 1 0.000001199 -0.000001731 -0.000003254 10 1 -0.000011027 -0.000003255 -0.000030910 11 1 -0.000011028 0.000003266 -0.000030904 12 1 0.000001198 0.000001732 -0.000003249 13 1 0.000007298 -0.000002531 0.000056480 14 1 0.000007297 0.000002521 0.000056481 15 16 -0.000073865 0.000000009 0.000041401 16 8 -0.000433163 0.000000034 -0.000208814 17 8 0.000380656 0.000000021 -0.000236063 18 1 0.000005449 0.000032551 0.000017879 19 1 0.000005447 -0.000032558 0.000017876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433163 RMS 0.000115118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039308669 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78357 # 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 0.740952 -0.709720 -0.123651 2 6 0 0.740997 0.709711 -0.123433 3 6 0 1.944862 1.409102 -0.170211 4 6 0 3.152782 0.697793 -0.213671 5 6 0 3.152738 -0.697927 -0.213885 6 6 0 1.944772 -1.409173 -0.170644 7 6 0 -0.604359 -1.348077 -0.053804 8 6 0 -0.604273 1.348132 -0.053390 9 1 0 1.950362 2.497504 -0.169817 10 1 0 4.095794 1.242367 -0.246047 11 1 0 4.095715 -1.242552 -0.246428 12 1 0 1.950204 -2.497575 -0.170583 13 1 0 -0.821551 -1.942854 -0.965387 14 1 0 -0.821428 1.943203 -0.964790 15 16 0 -1.746310 0.000031 0.161271 16 8 0 -2.236311 -0.000163 1.521925 17 8 0 -2.701487 0.000228 -0.925208 18 1 0 -0.664710 -2.087104 0.771814 19 1 0 -0.664577 2.086909 0.772456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459537 3.756875 4.281033 3.816293 8 C 2.459537 1.490717 2.552539 3.816293 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414444 10 H 3.883374 3.399033 2.158718 1.089441 2.157576 11 H 3.399033 3.883374 3.415149 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414444 2.164878 13 H 2.161147 3.191637 4.418253 4.830468 4.231970 14 H 3.191637 2.161147 2.927282 4.231970 4.830468 15 S 2.602191 2.602191 3.964860 4.962717 4.962717 16 O 3.474980 3.474980 4.725628 5.704539 5.704539 17 O 3.605122 3.605122 4.913604 5.938463 5.938463 18 H 2.162158 3.255711 4.463264 4.827015 4.180229 19 H 3.255710 2.162158 2.856084 4.180229 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552539 0.000000 8 C 3.756875 2.696209 0.000000 9 H 3.906681 4.618284 2.803707 0.000000 10 H 3.415149 5.370176 4.705203 2.486776 0.000000 11 H 2.158718 4.705203 5.370176 4.312357 2.484919 12 H 1.088416 2.803707 4.618284 4.995080 4.312357 13 H 2.927282 1.109917 3.421920 5.294641 5.902828 14 H 4.418253 3.421920 1.109917 2.936333 5.018649 15 S 3.964860 1.779805 1.779805 4.473520 5.986609 16 O 4.725628 2.638762 2.638762 5.160288 6.690678 17 O 4.913604 2.641064 2.641064 5.333546 6.943141 18 H 2.856084 1.109707 3.533477 5.361334 5.897781 19 H 4.463264 3.533477 1.109707 2.809693 4.940823 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018649 2.936334 0.000000 14 H 5.902828 5.294641 3.886058 0.000000 15 S 5.986609 4.473520 2.428855 2.428855 0.000000 16 O 6.690678 5.160287 3.458658 3.458658 1.446196 17 O 6.943141 5.333546 2.703949 2.703950 1.446651 18 H 4.940823 2.809693 1.750221 4.391324 2.428735 19 H 5.897780 5.361334 4.391324 1.750221 2.428735 16 17 18 19 16 O 0.000000 17 O 2.490954 0.000000 18 H 2.718073 3.374211 0.000000 19 H 2.718073 3.374211 4.174013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259845 0.6771876 0.6013075 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 341.0292955771 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101413482736 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027342 -0.000011628 0.000122015 2 6 0.000027343 0.000011590 0.000122016 3 6 0.000012579 -0.000019085 -0.000033153 4 6 -0.000009428 0.000008595 -0.000198090 5 6 -0.000009428 -0.000008532 -0.000198111 6 6 0.000012582 0.000019095 -0.000033147 7 6 0.000016943 -0.000013887 0.000254238 8 6 0.000016945 0.000013809 0.000254244 9 1 0.000000950 -0.000001714 -0.000002898 10 1 -0.000011347 -0.000003247 -0.000027474 11 1 -0.000011345 0.000003255 -0.000027477 12 1 0.000000951 0.000001715 -0.000002902 13 1 0.000006973 -0.000000249 0.000053086 14 1 0.000006974 0.000000225 0.000053086 15 16 -0.000067234 -0.000000015 0.000037288 16 8 -0.000380725 0.000000053 -0.000199149 17 8 0.000350161 0.000000023 -0.000200694 18 1 0.000004883 0.000031313 0.000013570 19 1 0.000004880 -0.000031316 0.000013553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380725 RMS 0.000103209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044029553 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02788 # 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 0.741712 -0.709695 -0.117604 2 6 0 0.741757 0.709684 -0.117386 3 6 0 1.945347 1.409066 -0.171848 4 6 0 3.152947 0.697802 -0.223454 5 6 0 3.152902 -0.697934 -0.223669 6 6 0 1.945258 -1.409137 -0.172281 7 6 0 -0.603052 -1.348383 -0.041285 8 6 0 -0.602967 1.348434 -0.040871 9 1 0 1.950820 2.497471 -0.171540 10 1 0 4.095711 1.242377 -0.262351 11 1 0 4.095633 -1.242557 -0.262733 12 1 0 1.950661 -2.497542 -0.172307 13 1 0 -0.820045 -1.951870 -0.947205 14 1 0 -0.819921 1.952212 -0.946605 15 16 0 -1.746746 0.000031 0.161813 16 8 0 -2.251242 -0.000161 1.517207 17 8 0 -2.690312 0.000229 -0.934762 18 1 0 -0.662226 -2.079797 0.791234 19 1 0 -0.662094 2.079596 0.791873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419378 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459663 3.756982 4.281073 3.816221 8 C 2.459663 1.490684 2.552398 3.816221 4.281073 9 H 3.427938 2.158923 1.088419 2.164858 3.414430 10 H 3.883407 3.399086 2.158713 1.089440 2.157590 11 H 3.399086 3.883407 3.415126 2.157590 1.089440 12 H 2.158923 3.427938 3.906612 3.414430 2.164858 13 H 2.161093 3.195574 4.420912 4.830035 4.228495 14 H 3.195574 2.161093 2.922664 4.228495 4.830035 15 S 2.602731 2.602731 3.965888 4.964102 4.964102 16 O 3.483364 3.483364 4.738164 5.720342 5.720342 17 O 3.598684 3.598684 4.904712 5.927583 5.927583 18 H 2.161992 3.252378 4.460844 4.827027 4.182676 19 H 3.252378 2.161992 2.859566 4.182676 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552398 0.000000 8 C 3.756982 2.696816 0.000000 9 H 3.906612 4.618422 2.803424 0.000000 10 H 3.415126 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803424 4.618422 4.995013 4.312348 13 H 2.922664 1.109942 3.429368 5.298677 5.902279 14 H 4.420912 3.429368 1.109942 2.928317 5.013533 15 S 3.965888 1.779748 1.779748 4.474408 5.988126 16 O 4.738164 2.638774 2.638774 5.171785 6.707797 17 O 4.904712 2.640777 2.640777 5.325301 6.931463 18 H 2.859566 1.109755 3.528268 5.357828 5.897868 19 H 4.460845 3.528268 1.109755 2.816043 4.944596 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013533 2.928317 0.000000 14 H 5.902279 5.298677 3.904082 0.000000 15 S 5.988126 4.474408 2.428705 2.428705 0.000000 16 O 6.707798 5.171785 3.454101 3.454101 1.446240 17 O 6.931463 5.325301 2.703468 2.703468 1.446649 18 H 4.944596 2.816044 1.750269 4.393410 2.428588 19 H 5.897868 5.357828 4.393410 1.750269 2.428588 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716044 3.379157 0.000000 19 H 2.716044 3.379157 4.159393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262983 0.6768892 0.6010178 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 341.0119576006 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101463787062 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024968 -0.000011802 0.000107390 2 6 0.000024968 0.000011766 0.000107393 3 6 0.000009799 -0.000018890 -0.000029274 4 6 -0.000012499 0.000008518 -0.000174405 5 6 -0.000012500 -0.000008465 -0.000174392 6 6 0.000009799 0.000018899 -0.000029267 7 6 0.000013567 -0.000012437 0.000224809 8 6 0.000013568 0.000012365 0.000224808 9 1 0.000000733 -0.000001698 -0.000002556 10 1 -0.000011596 -0.000003237 -0.000024092 11 1 -0.000011598 0.000003245 -0.000024089 12 1 0.000000732 0.000001699 -0.000002553 13 1 0.000006661 0.000002000 0.000049654 14 1 0.000006659 -0.000002009 0.000049653 15 16 -0.000061386 0.000000007 0.000033253 16 8 -0.000329402 0.000000030 -0.000188582 17 8 0.000318877 0.000000012 -0.000166350 18 1 0.000004325 0.000030013 0.000009302 19 1 0.000004325 -0.000030017 0.000009299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329402 RMS 0.000091485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049868363 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27218 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742450 -0.709672 -0.111565 2 6 0 0.742495 0.709659 -0.111347 3 6 0 1.945756 1.409035 -0.173486 4 6 0 3.152980 0.697811 -0.233224 5 6 0 3.152936 -0.697939 -0.233438 6 6 0 1.945667 -1.409105 -0.173919 7 6 0 -0.601759 -1.348653 -0.028747 8 6 0 -0.601673 1.348700 -0.028333 9 1 0 1.951202 2.497442 -0.173262 10 1 0 4.095453 1.242386 -0.278630 11 1 0 4.095374 -1.242561 -0.279011 12 1 0 1.951044 -2.497512 -0.174029 13 1 0 -0.818563 -1.960810 -0.928902 14 1 0 -0.818439 1.961148 -0.928299 15 16 0 -1.747123 0.000030 0.162352 16 8 0 -2.266060 -0.000161 1.512328 17 8 0 -2.678963 0.000230 -0.944198 18 1 0 -0.659762 -2.072363 0.810618 19 1 0 -0.659630 2.072155 0.811255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794005 2.413593 1.402426 0.000000 5 C 2.413593 2.794005 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490655 2.459774 3.757076 4.281108 3.816157 8 C 2.459774 1.490655 2.552275 3.816157 4.281108 9 H 3.427895 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158708 1.089440 2.157602 11 H 3.399133 3.883435 3.415106 2.157602 1.089440 12 H 2.158929 3.427895 3.906551 3.414417 2.164841 13 H 2.161052 3.199485 4.423570 4.829636 4.225081 14 H 3.199485 2.161053 2.918106 4.225081 4.829636 15 S 2.603207 2.603207 3.966792 4.965319 4.965319 16 O 3.491643 3.491643 4.750494 5.735862 5.735862 17 O 3.592118 3.592118 4.895585 5.916389 5.916389 18 H 2.161839 3.248999 4.458398 4.827056 4.185183 19 H 3.248999 2.161839 2.863125 4.185183 4.827056 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757076 2.697352 0.000000 9 H 3.906551 4.618543 2.803174 0.000000 10 H 3.415106 5.370263 4.704991 2.486780 0.000000 11 H 2.158708 4.704991 5.370263 4.312339 2.484947 12 H 1.088421 2.803174 4.618543 4.994954 4.312339 13 H 2.918106 1.109963 3.436702 5.302698 5.901768 14 H 4.423570 3.436702 1.109963 2.920377 5.008494 15 S 3.966792 1.779698 1.779698 4.475189 5.989458 16 O 4.750494 2.638796 2.638796 5.183101 6.724604 17 O 4.895585 2.640514 2.640514 5.316845 6.919440 18 H 2.863125 1.109800 3.522908 5.354276 5.897974 19 H 4.458398 3.522908 1.109800 2.822515 4.948452 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008494 2.920377 0.000000 14 H 5.901769 5.302698 3.921958 0.000000 15 S 5.989458 4.475189 2.428571 2.428571 0.000000 16 O 6.724604 5.183101 3.449493 3.449493 1.446282 17 O 6.919440 5.316845 2.703147 2.703147 1.446644 18 H 4.948452 2.822515 1.750311 4.395250 2.428460 19 H 5.897973 5.354276 4.395250 1.750311 2.428460 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714151 3.384109 0.000000 19 H 2.714151 3.384109 4.144519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265726 0.6766271 0.6007633 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 340.9967187967 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101507842355 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022734 -0.000011978 0.000092968 2 6 0.000022735 0.000011949 0.000092973 3 6 0.000007370 -0.000018720 -0.000025411 4 6 -0.000014942 0.000008439 -0.000150974 5 6 -0.000014943 -0.000008390 -0.000150991 6 6 0.000007374 0.000018726 -0.000025409 7 6 0.000010284 -0.000011162 0.000195514 8 6 0.000010286 0.000011102 0.000195522 9 1 0.000000543 -0.000001685 -0.000002220 10 1 -0.000011786 -0.000003229 -0.000020744 11 1 -0.000011784 0.000003236 -0.000020744 12 1 0.000000544 0.000001686 -0.000002222 13 1 0.000006351 0.000004189 0.000046183 14 1 0.000006352 -0.000004210 0.000046180 15 16 -0.000056212 -0.000000015 0.000029210 16 8 -0.000279212 0.000000047 -0.000176984 17 8 0.000286746 0.000000015 -0.000133043 18 1 0.000003782 0.000028657 0.000005103 19 1 0.000003778 -0.000028657 0.000005088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286746 RMS 0.000079945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057283218 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51649 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743165 -0.709653 -0.105533 2 6 0 0.743211 0.709638 -0.105315 3 6 0 1.946087 1.409008 -0.175123 4 6 0 3.152882 0.697818 -0.242980 5 6 0 3.152838 -0.697944 -0.243195 6 6 0 1.945998 -1.409077 -0.175556 7 6 0 -0.600478 -1.348886 -0.016192 8 6 0 -0.600392 1.348929 -0.015778 9 1 0 1.951510 2.497417 -0.174983 10 1 0 4.095018 1.242395 -0.294884 11 1 0 4.094939 -1.242564 -0.295266 12 1 0 1.951352 -2.497486 -0.175750 13 1 0 -0.817103 -1.969674 -0.910480 14 1 0 -0.816978 1.970005 -0.909876 15 16 0 -1.747442 0.000030 0.162886 16 8 0 -2.280764 -0.000159 1.507289 17 8 0 -2.667444 0.000231 -0.953515 18 1 0 -0.657319 -2.064803 0.829962 19 1 0 -0.657189 2.064590 0.830596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437331 1.393163 0.000000 4 C 2.794029 2.413630 1.402408 0.000000 5 C 2.413630 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437331 2.818085 2.429017 1.402408 7 C 1.490630 2.459871 3.757158 4.281138 3.816102 8 C 2.459871 1.490630 2.552167 3.816102 4.281138 9 H 3.427858 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399174 2.158705 1.089439 2.157612 11 H 3.399174 3.883460 3.415089 2.157612 1.089439 12 H 2.158934 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203371 4.426225 4.829271 4.221729 14 H 3.203371 2.161026 2.913608 4.221729 4.829270 15 S 2.603618 2.603618 3.967572 4.966368 4.966368 16 O 3.499817 3.499817 4.762618 5.751097 5.751097 17 O 3.585424 3.585424 4.886227 5.904886 5.904886 18 H 2.161699 3.245574 4.455927 4.827102 4.187752 19 H 3.245574 2.161699 2.866758 4.187752 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552167 0.000000 8 C 3.757158 2.697816 0.000000 9 H 3.906498 4.618647 2.802958 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802958 4.618647 4.994903 4.312332 13 H 2.913608 1.109980 3.443920 5.306701 5.901295 14 H 4.426224 3.443920 1.109980 2.912517 5.003533 15 S 3.967572 1.779655 1.779655 4.475862 5.990607 16 O 4.762618 2.638829 2.638829 5.194233 6.741095 17 O 4.886227 2.640272 2.640272 5.308180 6.907073 18 H 2.866758 1.109840 3.517398 5.350678 5.898097 19 H 4.455927 3.517398 1.109840 2.829105 4.952391 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003533 2.912517 0.000000 14 H 5.901295 5.306701 3.939680 0.000000 15 S 5.990607 4.475862 2.428453 2.428453 0.000000 16 O 6.741095 5.194234 3.444837 3.444837 1.446323 17 O 6.907073 5.308180 2.702987 2.702987 1.446635 18 H 4.952391 2.829105 1.750348 4.396840 2.428352 19 H 5.898097 5.350678 4.396840 1.750348 2.428353 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712397 3.389064 0.000000 19 H 2.712397 3.389064 4.129393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268080 0.6764011 0.6005438 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 340.9835728681 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101545704301 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020614 -0.000012106 0.000078708 2 6 0.000020614 0.000012080 0.000078708 3 6 0.000005340 -0.000018571 -0.000021575 4 6 -0.000016795 0.000008387 -0.000127828 5 6 -0.000016795 -0.000008348 -0.000127818 6 6 0.000005338 0.000018578 -0.000021560 7 6 0.000007071 -0.000010038 0.000166364 8 6 0.000007072 0.000009985 0.000166366 9 1 0.000000384 -0.000001674 -0.000001885 10 1 -0.000011906 -0.000003221 -0.000017440 11 1 -0.000011907 0.000003228 -0.000017438 12 1 0.000000383 0.000001674 -0.000001881 13 1 0.000006059 0.000006342 0.000042669 14 1 0.000006057 -0.000006348 0.000042667 15 16 -0.000051824 0.000000011 0.000025327 16 8 -0.000230013 0.000000020 -0.000164586 17 8 0.000253821 0.000000004 -0.000100682 18 1 0.000003243 0.000027242 0.000000943 19 1 0.000003243 -0.000027244 0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253821 RMS 0.000068615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067063326 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76080 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001424 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 0.697492 -0.732586 -0.667309 2 6 0 0.697611 0.732852 -0.667158 3 6 0 1.846616 1.414230 -0.077336 4 6 0 2.896131 0.725009 0.426772 5 6 0 2.896051 -0.725345 0.426531 6 6 0 1.846423 -1.414283 -0.077731 7 6 0 -0.429376 -1.421629 -1.023567 8 6 0 -0.429105 1.422161 -1.023282 9 1 0 1.828679 2.504110 -0.077506 10 1 0 3.763731 1.231135 0.848979 11 1 0 3.763645 -1.231707 0.848471 12 1 0 1.828380 -2.504162 -0.078288 13 1 0 -1.142244 -1.088985 -1.772528 14 1 0 -1.142193 1.089698 -1.772099 15 16 0 -1.775582 -0.000076 0.359215 16 8 0 -1.377623 -0.000271 1.724247 17 8 0 -3.084217 0.000077 -0.202539 18 1 0 -0.543962 -2.475634 -0.798385 19 1 0 -0.543497 2.476155 -0.797965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465438 0.000000 3 C 2.505469 1.460267 0.000000 4 C 2.855803 2.455653 1.353008 0.000000 5 C 2.455647 2.855807 2.435770 1.450354 0.000000 6 C 1.460259 2.505470 2.828513 2.435771 1.353010 7 C 1.368039 2.457421 3.757339 4.215511 3.694058 8 C 2.457411 1.368013 2.464505 3.694031 4.215495 9 H 3.479031 2.182741 1.090028 2.135170 3.438418 10 H 3.944256 3.456595 2.137033 1.089565 2.181546 11 H 3.456589 3.944260 3.396042 2.181547 1.089566 12 H 2.182736 3.479032 3.918435 3.438419 2.135171 13 H 2.175581 2.815315 4.251241 4.943275 4.612583 14 H 2.815265 2.175572 3.451163 4.612601 4.943255 15 S 2.776043 2.776204 3.912948 4.728130 4.728076 16 O 3.249912 3.250059 3.955026 4.524869 4.524831 17 O 3.879964 3.880084 5.131142 6.056906 6.056862 18 H 2.143969 3.442834 4.622318 4.855859 4.049398 19 H 3.442839 2.143960 2.712864 4.049386 4.855871 6 7 8 9 10 6 C 0.000000 7 C 2.464533 0.000000 8 C 3.757327 2.843791 0.000000 9 H 3.918433 4.626584 2.676320 0.000000 10 H 3.396041 5.303370 4.595837 2.494648 0.000000 11 H 2.137036 4.595870 5.303360 4.307883 2.462842 12 H 1.090029 2.676358 4.626583 5.008273 4.307883 13 H 3.451128 1.086174 2.715841 4.960828 6.026927 14 H 4.251191 2.715727 1.086165 3.701120 5.564004 15 S 3.912777 2.396909 2.397302 4.410485 5.695590 16 O 3.954874 3.235725 3.236034 4.449563 5.358729 17 O 5.131004 3.121461 3.121788 5.515647 7.036731 18 H 2.712886 1.083865 3.905967 5.562998 5.916939 19 H 4.622333 3.905976 1.083862 2.479326 4.776475 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.563969 3.701052 0.000000 14 H 6.026902 4.960759 2.178683 0.000000 15 S 5.695553 4.410261 2.476119 2.476144 0.000000 16 O 5.358736 4.449389 3.669896 3.669863 1.421860 17 O 7.036698 5.515456 2.724367 2.724380 1.424111 18 H 4.776501 2.479387 1.797134 3.744007 2.997551 19 H 5.916964 5.563029 3.744128 1.797120 2.998137 16 17 18 19 16 O 0.000000 17 O 2.573902 0.000000 18 H 3.631265 3.596814 0.000000 19 H 3.631805 3.597326 4.951789 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): 1.9899728 0.6991975 0.6531235 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 337.4149372103 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= -0.014223 0.000008 -0.026970 Rot= 0.999997 0.000008 0.002400 0.000000 Ang= 0.28 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) = 0.376892932479E-02 A.U. after 20 cycles NFock= 19 Conv=0.70D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.75D-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 0.000155903 -0.000134962 -0.000142719 2 6 0.000158013 0.000129053 -0.000133308 3 6 -0.000012330 0.000135371 0.000078827 4 6 0.000061189 -0.000027456 0.000116943 5 6 0.000062356 0.000027000 0.000115514 6 6 -0.000012446 -0.000135903 0.000076914 7 6 0.001479512 -0.001538906 -0.002363244 8 6 0.001465582 0.001538748 -0.002364528 9 1 0.000014310 0.000010864 0.000024744 10 1 0.000001627 -0.000009216 0.000012667 11 1 -0.000000069 0.000009477 0.000014542 12 1 0.000012989 -0.000010513 0.000027304 13 1 0.000088014 -0.000108093 0.000234147 14 1 0.000089171 0.000110606 0.000230281 15 16 -0.003898942 0.000008339 0.004248812 16 8 0.000249276 -0.000001983 0.000980557 17 8 -0.000431074 -0.000001140 -0.000401953 18 1 0.000259235 -0.000146176 -0.000379215 19 1 0.000257685 0.000144890 -0.000376285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248812 RMS 0.000988469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004413 at pt 19 Maximum DWI gradient std dev = 0.055771829 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696168 -0.734743 -0.668875 2 6 0 0.696272 0.735000 -0.668696 3 6 0 1.847599 1.414767 -0.076297 4 6 0 2.895952 0.725789 0.427211 5 6 0 2.895869 -0.726125 0.426982 6 6 0 1.847413 -1.414825 -0.076693 7 6 0 -0.417867 -1.429931 -1.036640 8 6 0 -0.417637 1.430440 -1.036328 9 1 0 1.829527 2.504743 -0.076091 10 1 0 3.763991 1.230789 0.849898 11 1 0 3.763867 -1.231359 0.849474 12 1 0 1.829206 -2.504799 -0.076806 13 1 0 -1.147594 -1.088337 -1.764369 14 1 0 -1.147496 1.089084 -1.764020 15 16 0 -1.784071 -0.000055 0.368479 16 8 0 -1.376631 -0.000279 1.728724 17 8 0 -3.086229 0.000072 -0.204243 18 1 0 -0.527471 -2.486438 -0.821603 19 1 0 -0.527087 2.486913 -0.821064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469743 0.000000 3 C 2.509450 1.462387 0.000000 4 C 2.858952 2.457578 1.351760 0.000000 5 C 2.457572 2.858955 2.436305 1.451915 0.000000 6 C 1.462380 2.509451 2.829593 2.436305 1.351760 7 C 1.363676 2.462441 3.761237 4.215612 3.690309 8 C 2.462438 1.363666 2.460325 3.690305 4.215611 9 H 3.482839 2.183446 1.090125 2.134303 3.439285 10 H 3.947344 3.458733 2.136409 1.089578 2.182202 11 H 3.458726 3.947347 3.395750 2.182203 1.089578 12 H 2.183442 3.482840 3.919609 3.439285 2.134304 13 H 2.173614 2.815120 4.252799 4.944122 4.613330 14 H 2.815100 2.173613 3.453271 4.613345 4.944116 15 S 2.787016 2.787138 3.922827 4.736340 4.736290 16 O 3.253370 3.253488 3.956781 4.525050 4.525003 17 O 3.881027 3.881128 5.134238 6.059034 6.058986 18 H 2.142208 3.449433 4.627725 4.857753 4.046841 19 H 3.449433 2.142201 2.709855 4.046844 4.857764 6 7 8 9 10 6 C 0.000000 7 C 2.460329 0.000000 8 C 3.761235 2.860371 0.000000 9 H 3.919609 4.631964 2.669444 0.000000 10 H 3.395750 5.303432 4.591701 2.494507 0.000000 11 H 2.136409 4.591705 5.303433 4.307760 2.462148 12 H 1.090126 2.669449 4.631964 5.009542 4.307759 13 H 3.453247 1.085715 2.721602 4.962233 6.027968 14 H 4.252778 2.721558 1.085705 3.703494 5.565551 15 S 3.922681 2.425988 2.426301 4.419247 5.703309 16 O 3.956631 3.257356 3.257627 4.451061 5.358532 17 O 5.134105 3.139737 3.140016 5.518556 7.039275 18 H 2.709856 1.083725 3.924296 5.569839 5.918474 19 H 4.627732 3.924293 1.083722 2.471626 4.773187 11 12 13 14 15 11 H 0.000000 12 H 2.494506 0.000000 13 H 5.565526 3.703454 0.000000 14 H 6.027960 4.962202 2.177421 0.000000 15 S 5.703252 4.419026 2.477600 2.477701 0.000000 16 O 5.358485 4.450837 3.665791 3.665853 1.419955 17 O 7.039216 5.518344 2.716051 2.716162 1.422543 18 H 4.773186 2.471637 1.796676 3.749258 3.029428 19 H 5.918491 5.569850 3.749302 1.796664 3.029857 16 17 18 19 16 O 0.000000 17 O 2.580521 0.000000 18 H 3.661451 3.620926 0.000000 19 H 3.661867 3.621334 4.973351 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): 1.9745749 0.6971726 0.6516474 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 337.1071543445 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000256 0.000000 -0.000269 Rot= 1.000000 0.000000 0.000017 0.000000 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) = 0.318208299393E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.17D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053763 -0.000358741 -0.000336100 2 6 -0.000055548 0.000357873 -0.000334473 3 6 0.000139563 0.000159903 0.000197559 4 6 0.000024331 0.000083908 0.000161951 5 6 0.000023953 -0.000083899 0.000164201 6 6 0.000140403 -0.000160467 0.000197935 7 6 0.002756086 -0.002283896 -0.003679055 8 6 0.002753472 0.002281422 -0.003672496 9 1 0.000020641 0.000013871 0.000036033 10 1 0.000002570 -0.000010677 0.000024278 11 1 0.000002393 0.000010749 0.000024790 12 1 0.000020706 -0.000013912 0.000036170 13 1 0.000011508 -0.000082000 0.000244873 14 1 0.000010549 0.000081222 0.000243810 15 16 -0.006242467 0.000006099 0.006822641 16 8 0.000340271 -0.000001254 0.001651200 17 8 -0.000710313 -0.000000499 -0.000608253 18 1 0.000408102 -0.000217016 -0.000587996 19 1 0.000407543 0.000217314 -0.000587068 ------------------------------------------------------------------- Cartesian Forces: Max 0.006822641 RMS 0.001588530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030258572 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695201 -0.736563 -0.670373 2 6 0 0.695301 0.736818 -0.670189 3 6 0 1.848513 1.415214 -0.075404 4 6 0 2.895850 0.726416 0.427741 5 6 0 2.895767 -0.726752 0.427518 6 6 0 1.848330 -1.415274 -0.075799 7 6 0 -0.406708 -1.437841 -1.049862 8 6 0 -0.406490 1.438343 -1.049532 9 1 0 1.830319 2.505267 -0.074624 10 1 0 3.764131 1.230475 0.851066 11 1 0 3.764003 -1.231042 0.850659 12 1 0 1.830001 -2.505325 -0.075334 13 1 0 -1.151648 -1.088618 -1.757703 14 1 0 -1.151551 1.089360 -1.757355 15 16 0 -1.792644 -0.000048 0.377885 16 8 0 -1.375781 -0.000282 1.733410 17 8 0 -3.088244 0.000071 -0.205878 18 1 0 -0.510042 -2.497076 -0.846177 19 1 0 -0.509674 2.497546 -0.845613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473381 0.000000 3 C 2.512820 1.464203 0.000000 4 C 2.861647 2.459264 1.350745 0.000000 5 C 2.459258 2.861651 2.436737 1.453169 0.000000 6 C 1.464197 2.512822 2.830487 2.436737 1.350745 7 C 1.360149 2.467329 3.765038 4.215948 3.687091 8 C 2.467326 1.360140 2.456522 3.687089 4.215947 9 H 3.486097 2.184119 1.090205 2.133550 3.439952 10 H 3.949981 3.460583 2.135900 1.089583 2.182702 11 H 3.460577 3.949985 3.395491 2.182703 1.089583 12 H 2.184115 3.486099 3.920582 3.439952 2.133550 13 H 2.171884 2.815337 4.254442 4.944974 4.613860 14 H 2.815318 2.171883 3.454783 4.613874 4.944968 15 S 2.798334 2.798446 3.932743 4.744704 4.744656 16 O 3.257185 3.257298 3.958726 4.525450 4.525399 17 O 3.882376 3.882473 5.137240 6.061225 6.061176 18 H 2.140776 3.455704 4.632805 4.859411 4.044240 19 H 3.455704 2.140771 2.706606 4.044246 4.859423 6 7 8 9 10 6 C 0.000000 7 C 2.456523 0.000000 8 C 3.765036 2.876183 0.000000 9 H 3.920582 4.637184 2.663097 0.000000 10 H 3.395491 5.303710 4.587980 2.494319 0.000000 11 H 2.135900 4.587982 5.303711 4.307584 2.461517 12 H 1.090205 2.663099 4.637183 5.010591 4.307583 13 H 3.454761 1.085325 2.728057 4.963959 6.028993 14 H 4.254422 2.728018 1.085319 3.705121 5.566660 15 S 3.932605 2.454899 2.455181 4.428005 5.711028 16 O 3.958577 3.279068 3.279319 4.452622 5.358357 17 O 5.137109 3.157616 3.157876 5.521367 7.041738 18 H 2.706603 1.083580 3.942029 5.576380 5.919783 19 H 4.632813 3.942028 1.083578 2.463748 4.769654 11 12 13 14 15 11 H 0.000000 12 H 2.494318 0.000000 13 H 5.566638 3.705085 0.000000 14 H 6.028986 4.963930 2.177978 0.000000 15 S 5.710970 4.427796 2.481249 2.481343 0.000000 16 O 5.358302 4.452397 3.663684 3.663747 1.418176 17 O 7.041676 5.521158 2.709946 2.710058 1.421042 18 H 4.769649 2.463751 1.796188 3.755569 3.062440 19 H 5.919799 5.576390 3.755611 1.796181 3.062831 16 17 18 19 16 O 0.000000 17 O 2.587155 0.000000 18 H 3.692933 3.645936 0.000000 19 H 3.693324 3.646322 4.994621 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): 1.9593518 0.6950659 0.6501773 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 336.7953167671 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.238166557705E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-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 -0.000081500 -0.000412195 -0.000428714 2 6 -0.000082436 0.000411266 -0.000427280 3 6 0.000206799 0.000147171 0.000222812 4 6 0.000027855 0.000103918 0.000214931 5 6 0.000027592 -0.000103778 0.000216643 6 6 0.000207549 -0.000147668 0.000223321 7 6 0.003403382 -0.002601819 -0.004503445 8 6 0.003399995 0.002599983 -0.004497854 9 1 0.000022761 0.000012936 0.000043311 10 1 0.000000901 -0.000010480 0.000036072 11 1 0.000000777 0.000010546 0.000036481 12 1 0.000022827 -0.000012986 0.000043447 13 1 0.000007701 -0.000089714 0.000217865 14 1 0.000007631 0.000089574 0.000217800 15 16 -0.007665438 0.000004802 0.008434230 16 8 0.000339053 -0.000001133 0.002127461 17 8 -0.000874517 -0.000000305 -0.000697959 18 1 0.000514732 -0.000253025 -0.000739895 19 1 0.000514335 0.000252907 -0.000739226 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434230 RMS 0.001946236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016386628 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694568 -0.738067 -0.671828 2 6 0 0.694666 0.738319 -0.671640 3 6 0 1.849374 1.415549 -0.074652 4 6 0 2.895828 0.726905 0.428368 5 6 0 2.895743 -0.727241 0.428149 6 6 0 1.849192 -1.415611 -0.075045 7 6 0 -0.395863 -1.445240 -1.063288 8 6 0 -0.395654 1.445737 -1.062943 9 1 0 1.831052 2.505664 -0.073144 10 1 0 3.764167 1.230206 0.852467 11 1 0 3.764034 -1.230771 0.852073 12 1 0 1.830736 -2.505723 -0.073850 13 1 0 -1.154297 -1.089625 -1.752766 14 1 0 -1.154198 1.090366 -1.752417 15 16 0 -1.801283 -0.000044 0.387437 16 8 0 -1.375126 -0.000284 1.738345 17 8 0 -3.090261 0.000071 -0.207396 18 1 0 -0.491840 -2.507344 -0.872039 19 1 0 -0.491484 2.507810 -0.871453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476386 0.000000 3 C 2.515603 1.465737 0.000000 4 C 2.863935 2.460745 1.349936 0.000000 5 C 2.460740 2.863939 2.437057 1.454146 0.000000 6 C 1.465733 2.515606 2.831160 2.437057 1.349936 7 C 1.357340 2.471957 3.768634 4.216454 3.684370 8 C 2.471954 1.357334 2.453116 3.684370 4.216454 9 H 3.488812 2.184737 1.090269 2.132896 3.440426 10 H 3.952216 3.462180 2.135494 1.089580 2.183072 11 H 3.462175 3.952220 3.395255 2.183073 1.089580 12 H 2.184734 3.488814 3.921317 3.440426 2.132896 13 H 2.170327 2.815826 4.256055 4.945770 4.614167 14 H 2.815808 2.170326 3.455732 4.614178 4.945765 15 S 2.809981 2.810086 3.942680 4.753208 4.753160 16 O 3.261424 3.261533 3.960926 4.526134 4.526080 17 O 3.884002 3.884096 5.140154 6.063476 6.063427 18 H 2.139623 3.461544 4.637478 4.860835 4.041655 19 H 3.461544 2.139620 2.703246 4.041662 4.860846 6 7 8 9 10 6 C 0.000000 7 C 2.453115 0.000000 8 C 3.768632 2.890978 0.000000 9 H 3.921317 4.642109 2.657322 0.000000 10 H 3.395254 5.304147 4.584687 2.494089 0.000000 11 H 2.135494 4.584686 5.304148 4.307365 2.460978 12 H 1.090269 2.657321 4.642107 5.011387 4.307364 13 H 3.455714 1.084926 2.734860 4.965837 6.029937 14 H 4.256037 2.734826 1.084921 3.706041 5.567341 15 S 3.942549 2.483627 2.483884 4.436729 5.718741 16 O 3.960778 3.300909 3.301145 4.454306 5.358284 17 O 5.140026 3.175099 3.175345 5.524069 7.044126 18 H 2.703241 1.083445 3.958857 5.582500 5.920878 19 H 4.637484 3.958857 1.083443 2.455906 4.765997 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567324 3.706011 0.000000 14 H 6.029930 4.965811 2.179991 0.000000 15 S 5.718683 4.436527 2.487217 2.487305 0.000000 16 O 5.358222 4.454079 3.663780 3.663843 1.416531 17 O 7.044062 5.523861 2.706208 2.706320 1.419609 18 H 4.765991 2.455905 1.795677 3.762619 3.096365 19 H 5.920892 5.582507 3.762655 1.795671 3.096725 16 17 18 19 16 O 0.000000 17 O 2.593761 0.000000 18 H 3.725539 3.671603 0.000000 19 H 3.725910 3.671971 5.015154 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): 1.9443408 0.6928722 0.6487233 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 336.4807037206 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.146370627238E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049074 -0.000397408 -0.000486841 2 6 -0.000049828 0.000396543 -0.000485633 3 6 0.000240088 0.000113874 0.000212956 4 6 0.000040095 0.000096606 0.000262732 5 6 0.000039906 -0.000096417 0.000264142 6 6 0.000240726 -0.000114304 0.000213516 7 6 0.003697966 -0.002621810 -0.004951858 8 6 0.003695068 0.002620476 -0.004946642 9 1 0.000022464 0.000010044 0.000046430 10 1 -0.000001648 -0.000009236 0.000046334 11 1 -0.000001741 0.000009299 0.000046663 12 1 0.000022528 -0.000010089 0.000046560 13 1 0.000020993 -0.000096608 0.000166445 14 1 0.000020920 0.000096508 0.000166453 15 16 -0.008397468 0.000003824 0.009315058 16 8 0.000259598 -0.000001050 0.002440693 17 8 -0.000954858 -0.000000191 -0.000692339 18 1 0.000577297 -0.000255187 -0.000832645 19 1 0.000576969 0.000255126 -0.000832023 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315058 RMS 0.002128403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011098113 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694238 -0.739305 -0.673301 2 6 0 0.694335 0.739555 -0.673110 3 6 0 1.850201 1.415777 -0.074018 4 6 0 2.895869 0.727287 0.429097 5 6 0 2.895784 -0.727621 0.428882 6 6 0 1.850021 -1.415840 -0.074409 7 6 0 -0.385267 -1.452055 -1.076921 8 6 0 -0.385066 1.452549 -1.076562 9 1 0 1.831728 2.505940 -0.071676 10 1 0 3.764103 1.229986 0.854100 11 1 0 3.763968 -1.230549 0.853716 12 1 0 1.831414 -2.506001 -0.072378 13 1 0 -1.155683 -1.091072 -1.749500 14 1 0 -1.155585 1.091812 -1.749148 15 16 0 -1.809962 -0.000040 0.397120 16 8 0 -1.374725 -0.000286 1.743531 17 8 0 -3.092274 0.000070 -0.208753 18 1 0 -0.473130 -2.517028 -0.898903 19 1 0 -0.472783 2.517491 -0.898298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478859 0.000000 3 C 2.517890 1.467043 0.000000 4 C 2.865894 2.462065 1.349284 0.000000 5 C 2.462062 2.865898 2.437275 1.454908 0.000000 6 C 1.467040 2.517892 2.831617 2.437275 1.349284 7 C 1.355085 2.476238 3.771948 4.217046 3.682057 8 C 2.476235 1.355079 2.450074 3.682058 4.217046 9 H 3.491053 2.185293 1.090322 2.132317 3.440740 10 H 3.954128 3.463578 2.135168 1.089570 2.183349 11 H 3.463574 3.954132 3.395032 2.183350 1.089570 12 H 2.185290 3.491054 3.921824 3.440740 2.132318 13 H 2.168906 2.816447 4.257567 4.946493 4.614307 14 H 2.816431 2.168904 3.456264 4.614316 4.946488 15 S 2.821938 2.822037 3.952632 4.761814 4.761767 16 O 3.266165 3.266271 3.963441 4.527149 4.527093 17 O 3.885891 3.885983 5.142998 6.065769 6.065719 18 H 2.138678 3.466884 4.641687 4.862028 4.039130 19 H 3.466884 2.138675 2.699901 4.039137 4.862038 6 7 8 9 10 6 C 0.000000 7 C 2.450073 0.000000 8 C 3.771946 2.904604 0.000000 9 H 3.921823 4.646645 2.652094 0.000000 10 H 3.395031 5.304664 4.581767 2.493831 0.000000 11 H 2.135168 4.581766 5.304665 4.307116 2.460535 12 H 1.090322 2.652091 4.646642 5.011941 4.307116 13 H 3.456250 1.084533 2.741661 4.967717 6.030783 14 H 4.257551 2.741631 1.084529 3.706442 5.567703 15 S 3.952506 2.512150 2.512385 4.445404 5.726429 16 O 3.963292 3.322891 3.323112 4.456174 5.358378 17 O 5.142871 3.192219 3.192453 5.526660 7.046435 18 H 2.699896 1.083318 3.974526 5.588102 5.921763 19 H 4.641692 3.974527 1.083317 2.448308 4.762328 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567689 3.706415 0.000000 14 H 6.030777 4.967694 2.182884 0.000000 15 S 5.726371 4.445209 2.495277 2.495359 0.000000 16 O 5.358310 4.455947 3.665932 3.665993 1.415010 17 O 7.046369 5.526454 2.704602 2.704714 1.418241 18 H 4.762321 2.448304 1.795200 3.769932 3.130818 19 H 5.921775 5.588107 3.769964 1.795195 3.131153 16 17 18 19 16 O 0.000000 17 O 2.600266 0.000000 18 H 3.758899 3.697567 0.000000 19 H 3.759251 3.697920 5.034519 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): 1.9295774 0.6905942 0.6472921 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 336.1650834952 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.494772205570E-03 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016638 -0.000350438 -0.000532781 2 6 0.000016002 0.000349635 -0.000531732 3 6 0.000254016 0.000074648 0.000187049 4 6 0.000053339 0.000078951 0.000305005 5 6 0.000053188 -0.000078749 0.000306195 6 6 0.000254553 -0.000075016 0.000187613 7 6 0.003763270 -0.002452152 -0.005138921 8 6 0.003760776 0.002451240 -0.005134196 9 1 0.000020988 0.000006555 0.000046455 10 1 -0.000004435 -0.000007550 0.000054815 11 1 -0.000004508 0.000007607 0.000055091 12 1 0.000021045 -0.000006593 0.000046582 13 1 0.000042400 -0.000097552 0.000107343 14 1 0.000042337 0.000097483 0.000107380 15 16 -0.008638342 0.000003072 0.009672730 16 8 0.000123284 -0.000000996 0.002631272 17 8 -0.000978354 -0.000000134 -0.000618282 18 1 0.000602046 -0.000234659 -0.000876102 19 1 0.000601758 0.000234648 -0.000875517 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672730 RMS 0.002189330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008587724 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694208 -0.740318 -0.674858 2 6 0 0.694302 0.740566 -0.674665 3 6 0 1.851012 1.415909 -0.073484 4 6 0 2.895960 0.727583 0.429939 5 6 0 2.895874 -0.727918 0.429726 6 6 0 1.850834 -1.415972 -0.073874 7 6 0 -0.374877 -1.458222 -1.090769 8 6 0 -0.374682 1.458714 -1.090398 9 1 0 1.832356 2.506108 -0.070239 10 1 0 3.763943 1.229812 0.855972 11 1 0 3.763806 -1.230374 0.855597 12 1 0 1.832043 -2.506171 -0.070937 13 1 0 -1.155911 -1.092688 -1.747853 14 1 0 -1.155813 1.093428 -1.747499 15 16 0 -1.818657 -0.000038 0.406922 16 8 0 -1.374644 -0.000288 1.748979 17 8 0 -3.094283 0.000070 -0.209905 18 1 0 -0.454189 -2.525948 -0.926497 19 1 0 -0.453850 2.526411 -0.925874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480883 0.000000 3 C 2.519754 1.468157 0.000000 4 C 2.867581 2.463253 1.348755 0.000000 5 C 2.463250 2.867585 2.437406 1.455501 0.000000 6 C 1.468154 2.519756 2.831881 2.437405 1.348756 7 C 1.353259 2.480112 3.774928 4.217662 3.680091 8 C 2.480108 1.353255 2.447379 3.680092 4.217663 9 H 3.492882 2.185781 1.090364 2.131803 3.440925 10 H 3.955771 3.464809 2.134906 1.089556 2.183560 11 H 3.464806 3.955775 3.394817 2.183561 1.089556 12 H 2.185779 3.492884 3.922126 3.440924 2.131803 13 H 2.167584 2.817063 4.258892 4.947103 4.614312 14 H 2.817048 2.167582 3.456489 4.614319 4.947098 15 S 2.834211 2.834306 3.962596 4.770490 4.770444 16 O 3.271510 3.271613 3.966339 4.528546 4.528488 17 O 3.888061 3.888151 5.145790 6.068088 6.068038 18 H 2.137899 3.471680 4.645408 4.863012 4.036729 19 H 3.471680 2.137897 2.696697 4.036736 4.863020 6 7 8 9 10 6 C 0.000000 7 C 2.447376 0.000000 8 C 3.774926 2.916936 0.000000 9 H 3.922126 4.650728 2.647409 0.000000 10 H 3.394816 5.305201 4.579189 2.493557 0.000000 11 H 2.134906 4.579187 5.305202 4.306852 2.460186 12 H 1.090365 2.647405 4.650726 5.012279 4.306851 13 H 3.456477 1.084153 2.748130 4.969453 6.031490 14 H 4.258877 2.748104 1.084150 3.706483 5.567823 15 S 3.962474 2.540449 2.540666 4.454026 5.734073 16 O 3.966190 3.345037 3.345246 4.458299 5.358702 17 O 5.145665 3.209004 3.209227 5.529150 7.048661 18 H 2.696692 1.083196 3.988824 5.593126 5.922463 19 H 4.645412 3.988825 1.083196 2.441160 4.758773 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 5.567811 3.706461 0.000000 14 H 6.031485 4.969432 2.186117 0.000000 15 S 5.734015 4.453837 2.505229 2.505307 0.000000 16 O 5.358630 4.458070 3.670015 3.670076 1.413599 17 O 7.048594 5.528946 2.704938 2.705049 1.416933 18 H 4.758766 2.441154 1.794790 3.777063 3.165439 19 H 5.922473 5.593130 3.777091 1.794786 3.165752 16 17 18 19 16 O 0.000000 17 O 2.606604 0.000000 18 H 3.792672 3.723488 0.000000 19 H 3.793008 3.723828 5.052359 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): 1.9150780 0.6882318 0.6458872 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 335.8495734217 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.479687496465E-03 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-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 0.000099144 -0.000293779 -0.000579124 2 6 0.000098598 0.000293065 -0.000578201 3 6 0.000258102 0.000038525 0.000155596 4 6 0.000063065 0.000059929 0.000341816 5 6 0.000062940 -0.000059739 0.000342836 6 6 0.000258554 -0.000038840 0.000156144 7 6 0.003682757 -0.002169509 -0.005142546 8 6 0.003680605 0.002168938 -0.005138350 9 1 0.000019045 0.000003296 0.000044407 10 1 -0.000007205 -0.000005806 0.000061719 11 1 -0.000007268 0.000005858 0.000061953 12 1 0.000019093 -0.000003332 0.000044529 13 1 0.000065125 -0.000090604 0.000048642 14 1 0.000065071 0.000090562 0.000048693 15 16 -0.008533816 0.000002465 0.009658993 16 8 -0.000051438 -0.000000948 0.002730364 17 8 -0.000964964 -0.000000106 -0.000497915 18 1 0.000596425 -0.000200450 -0.000880047 19 1 0.000596166 0.000200474 -0.000879511 ------------------------------------------------------------------- Cartesian Forces: Max 0.009658993 RMS 0.002167566 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= -0.0001846072 Current lowest Hessian eigenvalue = 0.0000547566 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308819 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694487 -0.741143 -0.676569 2 6 0 0.694581 0.741389 -0.676373 3 6 0 1.851825 1.415959 -0.073040 4 6 0 2.896086 0.727815 0.430904 5 6 0 2.896000 -0.728149 0.430695 6 6 0 1.851648 -1.416023 -0.073428 7 6 0 -0.364661 -1.463689 -1.104841 8 6 0 -0.364472 1.464179 -1.104460 9 1 0 1.832943 2.506187 -0.068846 10 1 0 3.763683 1.229681 0.858103 11 1 0 3.763544 -1.230241 0.857734 12 1 0 1.832632 -2.506250 -0.069540 13 1 0 -1.155060 -1.094224 -1.747781 14 1 0 -1.154962 1.094964 -1.747425 15 16 0 -1.827345 -0.000035 0.416832 16 8 0 -1.374951 -0.000290 1.754704 17 8 0 -3.096293 0.000070 -0.210807 18 1 0 -0.435292 -2.533960 -0.954553 19 1 0 -0.434960 2.534423 -0.953913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.521263 1.469105 0.000000 4 C 2.869036 2.464320 1.348326 0.000000 5 C 2.464317 2.869039 2.437467 1.455964 0.000000 6 C 1.469103 2.521265 2.831982 2.437467 1.348326 7 C 1.351772 2.483535 3.777539 4.218255 3.678424 8 C 2.483532 1.351768 2.445021 3.678426 4.218256 9 H 3.494361 2.186199 1.090399 2.131345 3.441011 10 H 3.957186 3.465895 2.134696 1.089538 2.183723 11 H 3.465893 3.957189 3.394611 2.183724 1.089538 12 H 2.186198 3.494362 3.922258 3.441011 2.131345 13 H 2.166330 2.817545 4.259945 4.947553 4.614201 14 H 2.817532 2.166328 3.456497 4.614207 4.947549 15 S 2.846823 2.846913 3.972569 4.779201 4.779156 16 O 3.277579 3.277680 3.969697 4.530380 4.530320 17 O 3.890546 3.890634 5.148553 6.070422 6.070372 18 H 2.137258 3.475904 4.648637 4.863820 4.034523 19 H 3.475903 2.137256 2.693750 4.034529 4.863827 6 7 8 9 10 6 C 0.000000 7 C 2.445018 0.000000 8 C 3.777537 2.927868 0.000000 9 H 3.922257 4.654317 2.643276 0.000000 10 H 3.394610 5.305716 4.576932 2.493283 0.000000 11 H 2.134695 4.576930 5.305716 4.306584 2.459922 12 H 1.090399 2.643271 4.654313 5.012437 4.306583 13 H 3.456487 1.083792 2.753964 4.970909 6.032014 14 H 4.259933 2.753941 1.083789 3.706312 5.567763 15 S 3.972451 2.568504 2.568706 4.462593 5.741647 16 O 3.969548 3.367376 3.367574 4.460756 5.359317 17 O 5.148429 3.225477 3.225690 5.531559 7.050800 18 H 2.693744 1.083077 4.001575 5.597539 5.923015 19 H 4.648640 4.001577 1.083076 2.434651 4.755455 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567753 3.706294 0.000000 14 H 6.032009 4.970891 2.189188 0.000000 15 S 5.741589 4.462410 2.516897 2.516969 0.000000 16 O 5.359241 4.460525 3.675928 3.675988 1.412290 17 O 7.050732 5.531356 2.707057 2.707168 1.415684 18 H 4.755449 2.434645 1.794468 3.783604 3.199888 19 H 5.923023 5.597542 3.783629 1.794465 3.200181 16 17 18 19 16 O 0.000000 17 O 2.612711 0.000000 18 H 3.826554 3.749053 0.000000 19 H 3.826874 3.749380 5.068383 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): 1.9008471 0.6857836 0.6445104 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 335.5348334360 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.142914062502E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189912 -0.000238553 -0.000630998 2 6 0.000189431 0.000237918 -0.000630186 3 6 0.000257690 0.000010388 0.000123134 4 6 0.000067217 0.000043220 0.000373756 5 6 0.000067099 -0.000043052 0.000374640 6 6 0.000258060 -0.000010652 0.000123637 7 6 0.003510011 -0.001828674 -0.005017672 8 6 0.003508165 0.001828390 -0.005014020 9 1 0.000017038 0.000000712 0.000041075 10 1 -0.000009917 -0.000004252 0.000067417 11 1 -0.000009969 0.000004295 0.000067620 12 1 0.000017077 -0.000000738 0.000041189 13 1 0.000085845 -0.000076555 -0.000005320 14 1 0.000085789 0.000076524 -0.000005270 15 16 -0.008190868 0.000001985 0.009384918 16 8 -0.000248794 -0.000000912 0.002762466 17 8 -0.000929322 -0.000000105 -0.000349144 18 1 0.000567884 -0.000159830 -0.000853866 19 1 0.000567649 0.000159892 -0.000853378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384918 RMS 0.002090529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006533144 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695104 -0.741810 -0.678505 2 6 0 0.695196 0.742055 -0.678307 3 6 0 1.852656 1.415949 -0.072678 4 6 0 2.896232 0.727996 0.432010 5 6 0 2.896146 -0.728329 0.431803 6 6 0 1.852480 -1.416014 -0.073065 7 6 0 -0.354603 -1.468410 -1.119138 8 6 0 -0.354419 1.468900 -1.118747 9 1 0 1.833500 2.506195 -0.067506 10 1 0 3.763313 1.229586 0.860523 11 1 0 3.763173 -1.230145 0.860161 12 1 0 1.833190 -2.506259 -0.068196 13 1 0 -1.153189 -1.095454 -1.749250 14 1 0 -1.153091 1.096194 -1.748892 15 16 0 -1.835998 -0.000033 0.426835 16 8 0 -1.375716 -0.000292 1.760729 17 8 0 -3.098312 0.000070 -0.211412 18 1 0 -0.416702 -2.540955 -0.982811 19 1 0 -0.416378 2.541419 -0.982155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483866 0.000000 3 C 2.522474 1.469909 0.000000 4 C 2.870286 2.465271 1.347977 0.000000 5 C 2.465269 2.870288 2.437478 1.456325 0.000000 6 C 1.469907 2.522476 2.831962 2.437477 1.347977 7 C 1.350552 2.486477 3.779762 4.218790 3.677025 8 C 2.486474 1.350549 2.442999 3.677026 4.218790 9 H 3.495541 2.186550 1.090427 2.130941 3.441028 10 H 3.958399 3.466847 2.134527 1.089516 2.183852 11 H 3.466845 3.958401 3.394418 2.183853 1.089516 12 H 2.186549 3.495542 3.922259 3.441028 2.130941 13 H 2.165120 2.817780 4.260650 4.947795 4.613988 14 H 2.817768 2.165117 3.456364 4.613992 4.947791 15 S 2.859805 2.859891 3.982547 4.787907 4.787862 16 O 3.284510 3.284608 3.973601 4.532708 4.532647 17 O 3.893400 3.893486 5.151314 6.072761 6.072711 18 H 2.136735 3.479540 4.651388 4.864493 4.032581 19 H 3.479539 2.136733 2.691161 4.032586 4.864498 6 7 8 9 10 6 C 0.000000 7 C 2.442996 0.000000 8 C 3.779759 2.937310 0.000000 9 H 3.922259 4.657382 2.639712 0.000000 10 H 3.394417 5.306174 4.574987 2.493020 0.000000 11 H 2.134527 4.574984 5.306174 4.306326 2.459730 12 H 1.090427 2.639707 4.657379 5.012455 4.306325 13 H 3.456356 1.083455 2.758890 4.971966 6.032306 14 H 4.260639 2.758871 1.083452 3.706061 5.567574 15 S 3.982432 2.596285 2.596471 4.471103 5.749116 16 O 3.973451 3.389937 3.390126 4.463629 5.360279 17 O 5.151191 3.241656 3.241861 5.533908 7.052847 18 H 2.691156 1.082956 4.012641 5.601332 5.923461 19 H 4.651390 4.012643 1.082956 2.428945 4.752493 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.567565 3.706045 0.000000 14 H 6.032302 4.971950 2.191648 0.000000 15 S 5.749057 4.470924 2.530123 2.530191 0.000000 16 O 5.360200 4.463397 3.683591 3.683650 1.411074 17 O 7.052778 5.533706 2.710834 2.710943 1.414495 18 H 4.752487 2.428938 1.794245 3.789196 3.233850 19 H 5.923467 5.601333 3.789217 1.794242 3.234123 16 17 18 19 16 O 0.000000 17 O 2.618525 0.000000 18 H 3.860270 3.773975 0.000000 19 H 3.860574 3.774290 5.082374 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): 1.8868811 0.6832481 0.6431624 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 335.2211914953 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.233380321117E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283403 -0.000189586 -0.000688997 2 6 0.000282980 0.000189053 -0.000688285 3 6 0.000255811 -0.000007996 0.000090919 4 6 0.000065068 0.000030011 0.000401551 5 6 0.000064957 -0.000029876 0.000402317 6 6 0.000256113 0.000007776 0.000091374 7 6 0.003280956 -0.001469062 -0.004803668 8 6 0.003279364 0.001468998 -0.004800539 9 1 0.000015232 -0.000001050 0.000036967 10 1 -0.000012645 -0.000003019 0.000072309 11 1 -0.000012691 0.000003054 0.000072485 12 1 0.000015263 0.000001028 0.000037072 13 1 0.000102912 -0.000057330 -0.000052311 14 1 0.000102860 0.000057315 -0.000052263 15 16 -0.007688745 0.000001596 0.008932544 16 8 -0.000455583 -0.000000877 0.002746368 17 8 -0.000881881 -0.000000118 -0.000186214 18 1 0.000523420 -0.000118338 -0.000806029 19 1 0.000523208 0.000118423 -0.000805599 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932544 RMS 0.001977986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006031596 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95407 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696091 -0.742346 -0.680743 2 6 0 0.696182 0.742590 -0.680543 3 6 0 1.853521 1.415899 -0.072401 4 6 0 2.896381 0.728138 0.433275 5 6 0 2.896294 -0.728471 0.433070 6 6 0 1.853346 -1.415965 -0.072786 7 6 0 -0.344698 -1.472351 -1.133650 8 6 0 -0.344519 1.472841 -1.133249 9 1 0 1.834039 2.506155 -0.066232 10 1 0 3.762816 1.229519 0.863279 11 1 0 3.762674 -1.230076 0.862923 12 1 0 1.833731 -2.506221 -0.066918 13 1 0 -1.150349 -1.096183 -1.752223 14 1 0 -1.150253 1.096924 -1.751863 15 16 0 -1.844582 -0.000032 0.436912 16 8 0 -1.377016 -0.000294 1.767076 17 8 0 -3.100348 0.000069 -0.211673 18 1 0 -0.398670 -2.546861 -1.011019 19 1 0 -0.398352 2.547326 -1.010348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484936 0.000000 3 C 2.523440 1.470584 0.000000 4 C 2.871347 2.466105 1.347694 0.000000 5 C 2.466103 2.871349 2.437457 1.456609 0.000000 6 C 1.470582 2.523441 2.831864 2.437457 1.347694 7 C 1.349546 2.488915 3.781588 4.219241 3.675867 8 C 2.488912 1.349543 2.441316 3.675868 4.219241 9 H 3.496472 2.186838 1.090448 2.130592 3.441002 10 H 3.959426 3.467669 2.134394 1.089493 2.183955 11 H 3.467667 3.959428 3.394242 2.183956 1.089493 12 H 2.186837 3.496473 3.922173 3.441002 2.130592 13 H 2.163934 2.817669 4.260938 4.947784 4.613679 14 H 2.817658 2.163931 3.456153 4.613683 4.947781 15 S 2.873187 2.873269 3.992521 4.796559 4.796514 16 O 3.292450 3.292546 3.978146 4.535587 4.535525 17 O 3.896685 3.896770 5.154104 6.075096 6.075046 18 H 2.136318 3.482585 4.653690 4.865075 4.030970 19 H 3.482584 2.136317 2.689016 4.030975 4.865079 6 7 8 9 10 6 C 0.000000 7 C 2.441313 0.000000 8 C 3.781585 2.945191 0.000000 9 H 3.922173 4.659913 2.636737 0.000000 10 H 3.394241 5.306552 4.573349 2.492784 0.000000 11 H 2.134394 4.573347 5.306552 4.306087 2.459595 12 H 1.090448 2.636732 4.659910 5.012376 4.306087 13 H 3.456147 1.083147 2.762675 4.972523 6.032323 14 H 4.260929 2.762658 1.083145 3.705844 5.567296 15 S 3.992409 2.623745 2.623918 4.479552 5.756431 16 O 3.977996 3.412746 3.412925 4.467010 5.361637 17 O 5.153982 3.257555 3.257752 5.536226 7.054791 18 H 2.689011 1.082831 4.021924 5.604515 5.923850 19 H 4.653691 4.021926 1.082831 2.424174 4.749991 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 H 5.567289 3.705832 0.000000 14 H 6.032320 4.972509 2.193107 0.000000 15 S 5.756372 4.479377 2.544762 2.544826 0.000000 16 O 5.361554 4.466777 3.692940 3.692998 1.409949 17 O 7.054721 5.536025 2.716166 2.716274 1.413368 18 H 4.749985 2.424168 1.794122 3.793533 3.267033 19 H 5.923854 5.604515 3.793552 1.794120 3.267289 16 17 18 19 16 O 0.000000 17 O 2.623990 0.000000 18 H 3.893581 3.798009 0.000000 19 H 3.893872 3.798313 5.094187 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): 1.8731724 0.6806243 0.6418431 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 334.9087518955 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.318180557059E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374927 -0.000148480 -0.000750847 2 6 0.000374559 0.000148054 -0.000750231 3 6 0.000254208 -0.000017043 0.000058538 4 6 0.000056666 0.000020349 0.000425914 5 6 0.000056560 -0.000020251 0.000426578 6 6 0.000254450 0.000016861 0.000058941 7 6 0.003020790 -0.001119085 -0.004529764 8 6 0.003019414 0.001119190 -0.004527127 9 1 0.000013800 -0.000002009 0.000032297 10 1 -0.000015484 -0.000002146 0.000076698 11 1 -0.000015527 0.000002172 0.000076850 12 1 0.000013824 0.000001990 0.000032390 13 1 0.000115691 -0.000035385 -0.000091171 14 1 0.000115641 0.000035384 -0.000091127 15 16 -0.007087167 0.000001283 0.008363768 16 8 -0.000660898 -0.000000843 0.002696147 17 8 -0.000829853 -0.000000138 -0.000020380 18 1 0.000469293 -0.000079882 -0.000743921 19 1 0.000469105 0.000079980 -0.000743551 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363768 RMS 0.001844456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005661621 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19833 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697486 -0.742772 -0.683357 2 6 0 0.697576 0.743014 -0.683155 3 6 0 1.854439 1.415831 -0.072219 4 6 0 2.896511 0.728251 0.434722 5 6 0 2.896424 -0.728584 0.434519 6 6 0 1.854265 -1.415898 -0.072603 7 6 0 -0.334952 -1.475492 -1.148349 8 6 0 -0.334777 1.475983 -1.147941 9 1 0 1.834580 2.506089 -0.065048 10 1 0 3.762163 1.229471 0.866427 11 1 0 3.762019 -1.230028 0.866077 12 1 0 1.834272 -2.506155 -0.065731 13 1 0 -1.146591 -1.096257 -1.756653 14 1 0 -1.146496 1.096999 -1.756291 15 16 0 -1.853058 -0.000030 0.447033 16 8 0 -1.378926 -0.000296 1.773769 17 8 0 -3.102415 0.000069 -0.211544 18 1 0 -0.381416 -2.551647 -1.038932 19 1 0 -0.381104 2.552115 -1.038248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524203 1.471142 0.000000 4 C 2.872232 2.466816 1.347467 0.000000 5 C 2.466815 2.872234 2.437423 1.456835 0.000000 6 C 1.471141 2.524204 2.831729 2.437423 1.347467 7 C 1.348712 2.490841 3.783020 4.219591 3.674933 8 C 2.490838 1.348710 2.439972 3.674934 4.219591 9 H 3.497197 2.187069 1.090462 2.130299 3.440957 10 H 3.960280 3.468363 2.134290 1.089470 2.184039 11 H 3.468361 3.960281 3.394088 2.184040 1.089470 12 H 2.187068 3.497198 3.922044 3.440957 2.130299 13 H 2.162761 2.817138 4.260762 4.947487 4.613284 14 H 2.817129 2.162759 3.455918 4.613287 4.947484 15 S 2.886992 2.887070 4.002477 4.805097 4.805052 16 O 3.301549 3.301643 3.983433 4.539073 4.539010 17 O 3.900470 3.900553 5.156956 6.077418 6.077367 18 H 2.135999 3.485052 4.655584 4.865613 4.029745 19 H 3.485051 2.135998 2.687379 4.029749 4.865615 6 7 8 9 10 6 C 0.000000 7 C 2.439970 0.000000 8 C 3.783018 2.951475 0.000000 9 H 3.922044 4.661910 2.634366 0.000000 10 H 3.394087 5.306835 4.572019 2.492584 0.000000 11 H 2.134290 4.572017 5.306835 4.305878 2.459499 12 H 1.090462 2.634362 4.661907 5.012245 4.305878 13 H 3.455913 1.082872 2.765138 4.972505 6.032033 14 H 4.260754 2.765124 1.082870 3.705760 5.566968 15 S 4.002368 2.650826 2.650987 4.487933 5.763529 16 O 3.983282 3.435820 3.435991 4.470999 5.363430 17 O 5.156834 3.273184 3.273374 5.538548 7.056619 18 H 2.687375 1.082700 4.029374 5.607119 5.924229 19 H 4.655585 4.029376 1.082700 2.420433 4.748035 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566962 3.705750 0.000000 14 H 6.032030 4.972494 2.193256 0.000000 15 S 5.763470 4.487761 2.560671 2.560730 0.000000 16 O 5.363344 4.470764 3.703915 3.703972 1.408912 17 O 7.056547 5.538348 2.722965 2.723071 1.412308 18 H 4.748030 2.420427 1.794095 3.796389 3.299177 19 H 5.924232 5.607118 3.796405 1.794094 3.299416 16 17 18 19 16 O 0.000000 17 O 2.629046 0.000000 18 H 3.926284 3.820950 0.000000 19 H 3.926562 3.821244 5.103761 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): 1.8597100 0.6779130 0.6405516 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 334.5974759983 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.396714243243E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460024 -0.000115155 -0.000812707 2 6 0.000459706 0.000114833 -0.000812182 3 6 0.000253808 -0.000018550 0.000024963 4 6 0.000042549 0.000013802 0.000447373 5 6 0.000042448 -0.000013742 0.000447945 6 6 0.000253995 0.000018404 0.000025312 7 6 0.002747953 -0.000799120 -0.004218263 8 6 0.002746764 0.000799355 -0.004216075 9 1 0.000012884 -0.000002313 0.000027079 10 1 -0.000018520 -0.000001610 0.000080758 11 1 -0.000018559 0.000001629 0.000080888 12 1 0.000012900 0.000002298 0.000027161 13 1 0.000124063 -0.000013159 -0.000121422 14 1 0.000124015 0.000013168 -0.000121383 15 16 -0.006432096 0.000001034 0.007726262 16 8 -0.000855888 -0.000000812 0.002622093 17 8 -0.000777762 -0.000000164 0.000139649 18 1 0.000410941 -0.000046933 -0.000673881 19 1 0.000410775 0.000047038 -0.000673570 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726262 RMS 0.001700738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332749 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44258 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699321 -0.743105 -0.686415 2 6 0 0.699410 0.743347 -0.686211 3 6 0 1.855429 1.415766 -0.072153 4 6 0 2.896599 0.728343 0.436375 5 6 0 2.896512 -0.728676 0.436174 6 6 0 1.855255 -1.415832 -0.072537 7 6 0 -0.325376 -1.477838 -1.163196 8 6 0 -0.325205 1.478330 -1.162780 9 1 0 1.835147 2.506016 -0.063994 10 1 0 3.761320 1.229435 0.870032 11 1 0 3.761175 -1.229991 0.869687 12 1 0 1.834840 -2.506083 -0.064673 13 1 0 -1.141976 -1.095575 -1.762468 14 1 0 -1.141882 1.096318 -1.762105 15 16 0 -1.861379 -0.000029 0.457162 16 8 0 -1.381520 -0.000298 1.780831 17 8 0 -3.104525 0.000069 -0.210981 18 1 0 -0.365122 -2.555325 -1.066321 19 1 0 -0.364817 2.555796 -1.065623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524802 1.471596 0.000000 4 C 2.872951 2.467401 1.347289 0.000000 5 C 2.467400 2.872953 2.437392 1.457019 0.000000 6 C 1.471595 2.524803 2.831598 2.437391 1.347288 7 C 1.348019 2.492260 3.784075 4.219832 3.674206 8 C 2.492258 1.348018 2.438963 3.674207 4.219832 9 H 3.497756 2.187249 1.090470 2.130064 3.440915 10 H 3.960970 3.468930 2.134210 1.089447 2.184107 11 H 3.468928 3.960971 3.393959 2.184107 1.089447 12 H 2.187248 3.497757 3.921910 3.440915 2.130064 13 H 2.161597 2.816143 4.260098 4.946886 4.612812 14 H 2.816135 2.161595 3.455700 4.612814 4.946884 15 S 2.901226 2.901301 4.012394 4.813451 4.813407 16 O 3.311943 3.312035 3.989565 4.543213 4.543148 17 O 3.904816 3.904898 5.159905 6.079716 6.079665 18 H 2.135768 3.486968 4.657121 4.866148 4.028944 19 H 3.486966 2.135767 2.686288 4.028947 4.866149 6 7 8 9 10 6 C 0.000000 7 C 2.438962 0.000000 8 C 3.784073 2.956168 0.000000 9 H 3.921910 4.663389 2.632601 0.000000 10 H 3.393959 5.307017 4.570991 2.492430 0.000000 11 H 2.134210 4.570989 5.307016 4.305705 2.459426 12 H 1.090470 2.632597 4.663386 5.012099 4.305705 13 H 3.455696 1.082631 2.766176 4.971875 6.031422 14 H 4.260091 2.766163 1.082629 3.705878 5.566620 15 S 4.012287 2.677458 2.677608 4.496239 5.770336 16 O 3.989414 3.459170 3.459334 4.475705 5.365687 17 O 5.159783 3.288555 3.288738 5.540915 7.058311 18 H 2.686284 1.082563 4.035005 5.609190 5.924643 19 H 4.657120 4.035007 1.082562 2.417763 4.746683 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566615 3.705870 0.000000 14 H 6.031419 4.971865 2.191893 0.000000 15 S 5.770277 4.496070 2.577696 2.577750 0.000000 16 O 5.365598 4.475468 3.716448 3.716503 1.407965 17 O 7.058239 5.540715 2.731143 2.731248 1.411321 18 H 4.746679 2.417758 1.794156 3.797627 3.330063 19 H 5.924645 5.609189 3.797641 1.794155 3.330287 16 17 18 19 16 O 0.000000 17 O 2.633641 0.000000 18 H 3.958219 3.842652 0.000000 19 H 3.958485 3.842936 5.111120 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): 1.8464809 0.6751180 0.6392865 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 334.2872473300 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.468811693537E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534546 -0.000088843 -0.000870025 2 6 0.000534272 0.000088625 -0.000869577 3 6 0.000254920 -0.000014992 -0.000010784 4 6 0.000023635 0.000009727 0.000466205 5 6 0.000023540 -0.000009704 0.000466692 6 6 0.000255061 0.000014878 -0.000010485 7 6 0.002476230 -0.000522935 -0.003886862 8 6 0.002475206 0.000523259 -0.003885077 9 1 0.000012589 -0.000002152 0.000021223 10 1 -0.000021773 -0.000001354 0.000084515 11 1 -0.000021810 0.000001365 0.000084625 12 1 0.000012599 0.000002138 0.000021294 13 1 0.000128278 0.000007151 -0.000143134 14 1 0.000128234 -0.000007133 -0.000143102 15 16 -0.005759170 0.000000842 0.007057438 16 8 -0.001033505 -0.000000786 0.002531789 17 8 -0.000728376 -0.000000193 0.000287116 18 1 0.000352835 -0.000020715 -0.000601054 19 1 0.000352691 0.000020820 -0.000600797 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057438 RMS 0.001554864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004996412 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701618 -0.743363 -0.689974 2 6 0 0.701705 0.743604 -0.689768 3 6 0 1.856510 1.415717 -0.072236 4 6 0 2.896620 0.728420 0.438261 5 6 0 2.896532 -0.728752 0.438062 6 6 0 1.856337 -1.415784 -0.072618 7 6 0 -0.315984 -1.479423 -1.178130 8 6 0 -0.315817 1.479916 -1.177708 9 1 0 1.835773 2.505953 -0.063131 10 1 0 3.760248 1.229402 0.874161 11 1 0 3.760102 -1.229959 0.873821 12 1 0 1.835467 -2.506020 -0.063807 13 1 0 -1.136582 -1.094102 -1.769563 14 1 0 -1.136489 1.094847 -1.769199 15 16 0 -1.869490 -0.000028 0.467255 16 8 0 -1.384865 -0.000301 1.788278 17 8 0 -3.106693 0.000068 -0.209945 18 1 0 -0.349913 -2.557953 -1.092976 19 1 0 -0.349613 2.558428 -1.092267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525273 1.471957 0.000000 4 C 2.873515 2.467859 1.347150 0.000000 5 C 2.467858 2.873517 2.437375 1.457172 0.000000 6 C 1.471956 2.525273 2.831501 2.437375 1.347150 7 C 1.347440 2.493198 3.784781 4.219966 3.673669 8 C 2.493196 1.347439 2.438277 3.673670 4.219966 9 H 3.498184 2.187386 1.090471 2.129885 3.440889 10 H 3.961507 3.469375 2.134151 1.089425 2.184161 11 H 3.469374 3.961508 3.393860 2.184161 1.089425 12 H 2.187386 3.498185 3.921802 3.440889 2.129885 13 H 2.160442 2.814679 4.258956 4.945987 4.612276 14 H 2.814672 2.160440 3.455529 4.612278 4.945985 15 S 2.915874 2.915946 4.022246 4.821544 4.821500 16 O 3.323745 3.323835 3.996640 4.548042 4.547976 17 O 3.909776 3.909856 5.162985 6.081976 6.081924 18 H 2.135618 3.488374 4.658355 4.866714 4.028580 19 H 3.488373 2.135617 2.685746 4.028582 4.866715 6 7 8 9 10 6 C 0.000000 7 C 2.438275 0.000000 8 C 3.784779 2.959338 0.000000 9 H 3.921802 4.664386 2.631420 0.000000 10 H 3.393859 5.307099 4.570255 2.492328 0.000000 11 H 2.134150 4.570253 5.307099 4.305572 2.459361 12 H 1.090471 2.631418 4.664384 5.011972 4.305572 13 H 3.455527 1.082426 2.765775 4.970633 6.030497 14 H 4.258951 2.765764 1.082424 3.706242 5.566281 15 S 4.022141 2.703569 2.703708 4.504467 5.776766 16 O 3.996488 3.482798 3.482955 4.481242 5.368423 17 O 5.162864 3.303684 3.303862 5.543373 7.059846 18 H 2.685743 1.082419 4.038902 5.610788 5.925126 19 H 4.658354 4.038903 1.082419 2.416152 4.745957 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566277 3.706236 0.000000 14 H 6.030495 4.970626 2.188949 0.000000 15 S 5.776706 4.504301 2.595671 2.595721 0.000000 16 O 5.368331 4.481002 3.730453 3.730507 1.407111 17 O 7.059772 5.543173 2.740612 2.740715 1.410415 18 H 4.745954 2.416147 1.794291 3.797226 3.359527 19 H 5.925127 5.610787 3.797238 1.794290 3.359737 16 17 18 19 16 O 0.000000 17 O 2.637724 0.000000 18 H 3.989277 3.863037 0.000000 19 H 3.989533 3.863312 5.116381 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): 1.8334691 0.6722460 0.6380456 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 333.9778833978 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.534607900414E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595077 -0.000068415 -0.000918468 2 6 0.000594844 0.000068281 -0.000918097 3 6 0.000257381 -0.000008943 -0.000049092 4 6 0.000001134 0.000007433 0.000482320 5 6 0.000001042 -0.000007443 0.000482730 6 6 0.000257480 0.000008863 -0.000048846 7 6 0.002215805 -0.000298337 -0.003549716 8 6 0.002214935 0.000298727 -0.003548286 9 1 0.000012972 -0.000001718 0.000014663 10 1 -0.000025212 -0.000001299 0.000087865 11 1 -0.000025244 0.000001303 0.000087959 12 1 0.000012977 0.000001710 0.000014722 13 1 0.000128852 0.000023842 -0.000156773 14 1 0.000128809 -0.000023821 -0.000156749 15 16 -0.005096043 0.000000700 0.006386707 16 8 -0.001188474 -0.000000765 0.002430691 17 8 -0.000682972 -0.000000225 0.000417070 18 1 0.000298382 -0.000001437 -0.000529456 19 1 0.000298258 0.000001543 -0.000529246 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386707 RMS 0.001412675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004633436 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93107 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704382 -0.743559 -0.694072 2 6 0 0.704469 0.743799 -0.693865 3 6 0 1.857702 1.415696 -0.072507 4 6 0 2.896546 0.728486 0.440403 5 6 0 2.896458 -0.728818 0.440205 6 6 0 1.857529 -1.415763 -0.072888 7 6 0 -0.306789 -1.480313 -1.193084 8 6 0 -0.306625 1.480807 -1.192655 9 1 0 1.836502 2.505910 -0.062540 10 1 0 3.758905 1.229369 0.878873 11 1 0 3.758757 -1.229926 0.878537 12 1 0 1.836196 -2.505977 -0.063214 13 1 0 -1.130502 -1.091876 -1.777797 14 1 0 -1.130410 1.092623 -1.777431 15 16 0 -1.877341 -0.000027 0.477265 16 8 0 -1.389015 -0.000303 1.796117 17 8 0 -3.108930 0.000067 -0.208409 18 1 0 -0.335844 -2.559635 -1.118720 19 1 0 -0.335550 2.560113 -1.118002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487358 0.000000 3 C 2.525642 1.472236 0.000000 4 C 2.873940 2.468198 1.347045 0.000000 5 C 2.468197 2.873940 2.437381 1.457304 0.000000 6 C 1.472235 2.525643 2.831459 2.437381 1.347045 7 C 1.346954 2.493699 3.785179 4.220002 3.673304 8 C 2.493697 1.346953 2.437885 3.673305 4.220002 9 H 3.498510 2.187488 1.090466 2.129760 3.440890 10 H 3.961907 3.469707 2.134107 1.089405 2.184203 11 H 3.469706 3.961908 3.393789 2.184203 1.089405 12 H 2.187488 3.498510 3.921743 3.440890 2.129761 13 H 2.159301 2.812779 4.257381 4.944819 4.611696 14 H 2.812774 2.159299 3.455424 4.611698 4.944818 15 S 2.930898 2.930966 4.032005 4.829294 4.829251 16 O 3.337031 3.337120 4.004744 4.553583 4.553515 17 O 3.915379 3.915458 5.166227 6.084183 6.084131 18 H 2.135540 3.489331 4.659341 4.867334 4.028636 19 H 3.489330 2.135539 2.685722 4.028638 4.867335 6 7 8 9 10 6 C 0.000000 7 C 2.437884 0.000000 8 C 3.785177 2.961120 0.000000 9 H 3.921743 4.664954 2.630777 0.000000 10 H 3.393789 5.307094 4.569790 2.492277 0.000000 11 H 2.134107 4.569789 5.307094 4.305480 2.459295 12 H 1.090466 2.630775 4.664951 5.011887 4.305479 13 H 3.455422 1.082254 2.764031 4.968831 6.029293 14 H 4.257376 2.764021 1.082253 3.706858 5.565973 15 S 4.031902 2.729092 2.729222 4.512620 5.782730 16 O 4.004591 3.506702 3.506853 4.487724 5.371639 17 O 5.166106 3.318599 3.318771 5.545973 7.061198 18 H 2.685720 1.082271 4.041225 5.611982 5.925698 19 H 4.659340 4.041226 1.082271 2.415522 4.745834 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565969 3.706854 0.000000 14 H 6.029292 4.968825 2.184500 0.000000 15 S 5.782670 4.512456 2.614423 2.614468 0.000000 16 O 5.371543 4.487482 3.745827 3.745879 1.406354 17 O 7.061123 5.545773 2.751272 2.751372 1.409595 18 H 4.745832 2.415518 1.794486 3.795290 3.387474 19 H 5.925699 5.611981 3.795300 1.794485 3.387671 16 17 18 19 16 O 0.000000 17 O 2.641255 0.000000 18 H 4.019406 3.882106 0.000000 19 H 4.019653 3.882374 5.119748 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): 1.8206550 0.6693072 0.6368259 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 333.6691498244 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.594437800459E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000639392 -0.000052743 -0.000954659 2 6 0.000639198 0.000052691 -0.000954354 3 6 0.000260756 -0.000002618 -0.000089404 4 6 -0.000023580 0.000006353 0.000495233 5 6 -0.000023664 -0.000006390 0.000495574 6 6 0.000260820 0.000002568 -0.000089202 7 6 0.001973836 -0.000127588 -0.003218026 8 6 0.001973101 0.000128013 -0.003216896 9 1 0.000014013 -0.000001184 0.000007448 10 1 -0.000028743 -0.000001370 0.000090608 11 1 -0.000028772 0.000001369 0.000090685 12 1 0.000014013 0.000001179 0.000007496 13 1 0.000126386 0.000035893 -0.000163272 14 1 0.000126348 -0.000035867 -0.000163254 15 16 -0.004463676 0.000000596 0.005736849 16 8 -0.001317278 -0.000000745 0.002322683 17 8 -0.000641741 -0.000000257 0.000526199 18 1 0.000249848 0.000011451 -0.000461937 19 1 0.000249743 -0.000011351 -0.000461770 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736849 RMS 0.001278210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004246694 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17531 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707601 -0.743706 -0.698728 2 6 0 0.707687 0.743946 -0.698520 3 6 0 1.859020 1.415705 -0.073009 4 6 0 2.896350 0.728544 0.442820 5 6 0 2.896262 -0.728877 0.442623 6 6 0 1.858848 -1.415773 -0.073389 7 6 0 -0.297796 -1.480607 -1.207979 8 6 0 -0.297635 1.481104 -1.207546 9 1 0 1.837382 2.505893 -0.062318 10 1 0 3.757249 1.229333 0.884215 11 1 0 3.757100 -1.229889 0.883883 12 1 0 1.837075 -2.505961 -0.062989 13 1 0 -1.123847 -1.089009 -1.786997 14 1 0 -1.123757 1.089758 -1.786631 15 16 0 -1.884881 -0.000026 0.487143 16 8 0 -1.394006 -0.000306 1.804346 17 8 0 -3.111244 0.000066 -0.206358 18 1 0 -0.322896 -2.560510 -1.143418 19 1 0 -0.322607 2.560992 -1.142690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525935 1.472445 0.000000 4 C 2.874243 2.468429 1.346968 0.000000 5 C 2.468428 2.874244 2.437412 1.457420 0.000000 6 C 1.472445 2.525935 2.831478 2.437412 1.346968 7 C 1.346545 2.493829 3.785319 4.219959 3.673090 8 C 2.493827 1.346544 2.437748 3.673091 4.219958 9 H 3.498759 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469940 2.134077 1.089388 2.184236 11 H 3.469939 3.962190 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921741 3.440920 2.129683 13 H 2.158185 2.810519 4.255449 4.943436 4.611092 14 H 2.810515 2.158184 3.455388 4.611094 4.943436 15 S 2.946238 2.946303 4.041641 4.836626 4.836583 16 O 3.351832 3.351919 4.013942 4.559839 4.559770 17 O 3.921633 3.921711 5.169656 6.086321 6.086268 18 H 2.135521 3.489909 4.660131 4.868015 4.029067 19 H 3.489908 2.135521 2.686150 4.029069 4.868015 6 7 8 9 10 6 C 0.000000 7 C 2.437747 0.000000 8 C 3.785317 2.961712 0.000000 9 H 3.921741 4.665159 2.630597 0.000000 10 H 3.393747 5.307018 4.569566 2.492272 0.000000 11 H 2.134077 4.569565 5.307018 4.305425 2.459222 12 H 1.090455 2.630595 4.665157 5.011855 4.305425 13 H 3.455386 1.082115 2.761136 4.966560 6.027867 14 H 4.255445 2.761128 1.082114 3.707700 5.565709 15 S 4.041540 2.753979 2.754100 4.520706 5.788145 16 O 4.013788 3.530874 3.531020 4.495257 5.375321 17 O 5.169535 3.333337 3.333504 5.548767 7.062340 18 H 2.686148 1.082122 4.042202 5.612844 5.926364 19 H 4.660130 4.042203 1.082122 2.415739 4.746250 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565707 3.707698 0.000000 14 H 6.027866 4.966555 2.178766 0.000000 15 S 5.788084 4.520544 2.633776 2.633816 0.000000 16 O 5.375222 4.495012 3.762447 3.762498 1.405697 17 O 7.062264 5.548567 2.763016 2.763114 1.408868 18 H 4.746248 2.415736 1.794724 3.792038 3.413885 19 H 5.926364 5.612843 3.792047 1.794723 3.414069 16 17 18 19 16 O 0.000000 17 O 2.644209 0.000000 18 H 4.048609 3.899938 0.000000 19 H 4.048848 3.900200 5.121502 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): 1.8080161 0.6663143 0.6356234 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 333.3607696197 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.648751545896E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666791 -0.000040819 -0.000976595 2 6 0.000666634 0.000040838 -0.000976350 3 6 0.000264406 0.000002434 -0.000130229 4 6 -0.000049029 0.000006066 0.000504129 5 6 -0.000049107 -0.000006125 0.000504406 6 6 0.000264442 -0.000002457 -0.000130065 7 6 0.001754617 -0.000007940 -0.002900355 8 6 0.001754006 0.000008383 -0.002899479 9 1 0.000015596 -0.000000678 -0.000000187 10 1 -0.000032229 -0.000001509 0.000092510 11 1 -0.000032255 0.000001504 0.000092573 12 1 0.000015594 0.000000675 -0.000000148 13 1 0.000121619 0.000043018 -0.000163878 14 1 0.000121585 -0.000042989 -0.000163865 15 16 -0.003877142 0.000000524 0.005124776 16 8 -0.001418126 -0.000000729 0.002210484 17 8 -0.000604104 -0.000000287 0.000612710 18 1 0.000208395 0.000018968 -0.000400283 19 1 0.000208308 -0.000018877 -0.000400153 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124776 RMS 0.001154007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003855975 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41955 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711244 -0.743814 -0.703939 2 6 0 0.711329 0.744055 -0.703730 3 6 0 1.860479 1.415744 -0.073783 4 6 0 2.896010 0.728596 0.445522 5 6 0 2.895921 -0.728929 0.445327 6 6 0 1.860306 -1.415812 -0.074163 7 6 0 -0.289002 -1.480429 -1.222742 8 6 0 -0.288844 1.480928 -1.222305 9 1 0 1.838462 2.505905 -0.062560 10 1 0 3.755248 1.229292 0.890211 11 1 0 3.755098 -1.229849 0.889883 12 1 0 1.838156 -2.505973 -0.063229 13 1 0 -1.116733 -1.085663 -1.796980 14 1 0 -1.116645 1.086414 -1.796614 15 16 0 -1.892072 -0.000025 0.496849 16 8 0 -1.399853 -0.000309 1.812956 17 8 0 -3.113642 0.000065 -0.203793 18 1 0 -0.310986 -2.560741 -1.166976 19 1 0 -0.310702 2.561227 -1.166241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487869 0.000000 3 C 2.526168 1.472598 0.000000 4 C 2.874448 2.468572 1.346913 0.000000 5 C 2.468571 2.874449 2.437465 1.457525 0.000000 6 C 1.472597 2.526169 2.831555 2.437465 1.346913 7 C 1.346198 2.493665 3.785259 4.219857 3.673001 8 C 2.493664 1.346197 2.437814 3.673002 4.219857 9 H 3.498952 2.187612 1.090442 2.129644 3.440977 10 H 3.962375 3.470093 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393728 2.184261 1.089374 12 H 2.187612 3.498952 3.921795 3.440977 2.129644 13 H 2.157105 2.808002 4.253262 4.941908 4.610487 14 H 2.807998 2.157103 3.455412 4.610489 4.941908 15 S 2.961819 2.961881 4.051130 4.843474 4.843431 16 O 3.368129 3.368216 4.024270 4.566795 4.566724 17 O 3.928518 3.928595 5.173289 6.088372 6.088319 18 H 2.135552 3.490187 4.660768 4.868748 4.029803 19 H 3.490186 2.135551 2.686936 4.029804 4.868748 6 7 8 9 10 6 C 0.000000 7 C 2.437814 0.000000 8 C 3.785258 2.961357 0.000000 9 H 3.921795 4.665081 2.630783 0.000000 10 H 3.393728 5.306893 4.569543 2.492305 0.000000 11 H 2.134057 4.569542 5.306893 4.305403 2.459141 12 H 1.090442 2.630781 4.665080 5.011879 4.305403 13 H 3.455411 1.082002 2.757362 4.963946 6.026293 14 H 4.253259 2.757355 1.082002 3.708714 5.565499 15 S 4.051030 2.778205 2.778318 4.528742 5.792942 16 O 4.024115 3.555307 3.555448 4.503927 5.379446 17 O 5.173168 3.347941 3.348104 5.551803 7.063249 18 H 2.686934 1.081974 4.042109 5.613445 5.927110 19 H 4.660767 4.042110 1.081974 2.416626 4.747104 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565497 3.708712 0.000000 14 H 6.026294 4.963942 2.172077 0.000000 15 S 5.792880 4.528583 2.653566 2.653602 0.000000 16 O 5.379344 4.503679 3.780184 3.780233 1.405139 17 O 7.063172 5.551602 2.775733 2.775829 1.408238 18 H 4.747102 2.416623 1.794990 3.787779 3.438810 19 H 5.927110 5.613444 3.787787 1.794990 3.438984 16 17 18 19 16 O 0.000000 17 O 2.646573 0.000000 18 H 4.076940 3.916673 0.000000 19 H 4.077172 3.916929 5.121969 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): 1.7955285 0.6632812 0.6344336 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 333.0524597754 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.698050409210E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678144 -0.000031777 -0.000983748 2 6 0.000678020 0.000031851 -0.000983555 3 6 0.000267606 0.000005432 -0.000169365 4 6 -0.000073739 0.000006284 0.000508044 5 6 -0.000073811 -0.000006358 0.000508267 6 6 0.000267618 -0.000005430 -0.000169235 7 6 0.001559967 0.000067284 -0.002602871 8 6 0.001559468 -0.000066839 -0.002602203 9 1 0.000017527 -0.000000281 -0.000007841 10 1 -0.000035505 -0.000001672 0.000093356 11 1 -0.000035528 0.000001663 0.000093405 12 1 0.000017522 0.000000281 -0.000007810 13 1 0.000115254 0.000045625 -0.000160026 14 1 0.000115225 -0.000045595 -0.000160017 15 16 -0.003346257 0.000000478 0.004562030 16 8 -0.001490787 -0.000000715 0.002096069 17 8 -0.000569074 -0.000000314 0.000676146 18 1 0.000174209 0.000022330 -0.000345373 19 1 0.000174139 -0.000022248 -0.000345273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562030 RMS 0.001041380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003484779 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66380 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715268 -0.743894 -0.709681 2 6 0 0.715352 0.744135 -0.709471 3 6 0 1.862084 1.415806 -0.074863 4 6 0 2.895507 0.728643 0.448507 5 6 0 2.895418 -0.728976 0.448314 6 6 0 1.861912 -1.415873 -0.075242 7 6 0 -0.280397 -1.479909 -1.237306 8 6 0 -0.280242 1.480411 -1.236865 9 1 0 1.839787 2.505942 -0.063351 10 1 0 3.752880 1.229248 0.896855 11 1 0 3.752728 -1.229806 0.896530 12 1 0 1.839480 -2.506011 -0.064018 13 1 0 -1.109275 -1.082034 -1.807561 14 1 0 -1.109189 1.082787 -1.807194 15 16 0 -1.898886 -0.000024 0.506350 16 8 0 -1.406548 -0.000312 1.821924 17 8 0 -3.116121 0.000064 -0.200737 18 1 0 -0.299983 -2.560498 -1.189349 19 1 0 -0.299703 2.560989 -1.188607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526357 1.472706 0.000000 4 C 2.874579 2.468649 1.346875 0.000000 5 C 2.468648 2.874579 2.437536 1.457619 0.000000 6 C 1.472706 2.526358 2.831679 2.437536 1.346875 7 C 1.345903 2.493291 3.785058 4.219720 3.673011 8 C 2.493290 1.345903 2.438029 3.673012 4.219719 9 H 3.499102 2.187644 1.090426 2.129633 3.441055 10 H 3.962490 3.470186 2.134045 1.089362 2.184279 11 H 3.470186 3.962491 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921896 3.441055 2.129633 13 H 2.156070 2.805345 4.250932 4.940311 4.609901 14 H 2.805342 2.156069 3.455480 4.609902 4.940312 15 S 2.977562 2.977623 4.060454 4.849795 4.849752 16 O 3.385859 3.385945 4.035734 4.574421 4.574349 17 O 3.935992 3.936069 5.177132 6.090321 6.090267 18 H 2.135619 3.490243 4.661288 4.869515 4.030756 19 H 3.490242 2.135619 2.687973 4.030757 4.869515 6 7 8 9 10 6 C 0.000000 7 C 2.438028 0.000000 8 C 3.785057 2.960320 0.000000 9 H 3.921896 4.664800 2.631230 0.000000 10 H 3.393729 5.306741 4.569674 2.492363 0.000000 11 H 2.134045 4.569673 5.306741 4.305407 2.459053 12 H 1.090426 2.631229 4.664799 5.011953 4.305407 13 H 3.455479 1.081913 2.753019 4.961130 6.024653 14 H 4.250930 2.753014 1.081912 3.709827 5.565344 15 S 4.060355 2.801768 2.801874 4.536750 5.797074 16 O 4.035577 3.579988 3.580125 4.513786 5.383983 17 O 5.177010 3.362458 3.362618 5.555117 7.063906 18 H 2.687972 1.081830 4.041237 5.613850 5.927910 19 H 4.661287 4.041238 1.081830 2.417984 4.748275 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565342 3.709826 0.000000 14 H 6.024654 4.961127 2.164821 0.000000 15 S 5.797013 4.536592 2.673652 2.673685 0.000000 16 O 5.383878 4.513535 3.798902 3.798951 1.404682 17 O 7.063828 5.554914 2.789309 2.789403 1.407704 18 H 4.748274 2.417983 1.795271 3.782866 3.462357 19 H 5.927911 5.613848 3.782873 1.795271 3.462521 16 17 18 19 16 O 0.000000 17 O 2.648357 0.000000 18 H 4.104486 3.932488 0.000000 19 H 4.104713 3.932739 5.121487 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): 1.7831705 0.6602223 0.6332516 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 332.7439878944 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.742842374933E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675561 -0.000024901 -0.000976853 2 6 0.000675465 0.000025017 -0.000976705 3 6 0.000269650 0.000006268 -0.000204366 4 6 -0.000096341 0.000006837 0.000506108 5 6 -0.000096406 -0.000006921 0.000506282 6 6 0.000269644 -0.000006244 -0.000204263 7 6 0.001389690 0.000107195 -0.002329587 8 6 0.001389295 -0.000106757 -0.002329088 9 1 0.000019560 -0.000000038 -0.000015023 10 1 -0.000038399 -0.000001836 0.000092994 11 1 -0.000038419 0.000001824 0.000093033 12 1 0.000019553 0.000000041 -0.000014998 13 1 0.000107939 0.000044616 -0.000153156 14 1 0.000107915 -0.000044585 -0.000153150 15 16 -0.002876277 0.000000452 0.004055381 16 8 -0.001536356 -0.000000705 0.001980944 17 8 -0.000535520 -0.000000338 0.000717182 18 1 0.000146752 0.000022746 -0.000297405 19 1 0.000146696 -0.000022672 -0.000297330 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055381 RMS 0.000940693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003158283 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90805 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719621 -0.743952 -0.715910 2 6 0 0.719704 0.744194 -0.715699 3 6 0 1.863839 1.415883 -0.076265 4 6 0 2.894832 0.728685 0.451761 5 6 0 2.894743 -0.729019 0.451569 6 6 0 1.863666 -1.415950 -0.076643 7 6 0 -0.271965 -1.479175 -1.251618 8 6 0 -0.271812 1.479680 -1.251174 9 1 0 1.841385 2.506000 -0.064741 10 1 0 3.750139 1.229202 0.904113 11 1 0 3.749986 -1.229762 0.903791 12 1 0 1.841078 -2.506067 -0.065406 13 1 0 -1.101573 -1.078314 -1.818575 14 1 0 -1.101488 1.079070 -1.818208 15 16 0 -1.905317 -0.000023 0.515629 16 8 0 -1.414062 -0.000315 1.831222 17 8 0 -3.118673 0.000062 -0.197226 18 1 0 -0.289734 -2.559941 -1.210530 19 1 0 -0.289457 2.560436 -1.209784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.526512 1.472781 0.000000 4 C 2.874658 2.468681 1.346848 0.000000 5 C 2.468681 2.874659 2.437617 1.457705 0.000000 6 C 1.472781 2.526512 2.831833 2.437617 1.346848 7 C 1.345652 2.492787 3.784768 4.219568 3.673093 8 C 2.492786 1.345651 2.438336 3.673094 4.219568 9 H 3.499223 2.187663 1.090409 2.129641 3.441146 10 H 3.962556 3.470239 2.134039 1.089353 2.184292 11 H 3.470239 3.962557 3.393744 2.184292 1.089353 12 H 2.187664 3.499223 3.922031 3.441146 2.129641 13 H 2.155091 2.802664 4.248568 4.938718 4.609349 14 H 2.802661 2.155090 3.455571 4.609350 4.938718 15 S 2.993395 2.993453 4.069602 4.855566 4.855524 16 O 3.404920 3.405005 4.048303 4.582676 4.582603 17 O 3.943994 3.944070 5.181177 6.092152 6.092098 18 H 2.135711 3.490148 4.661717 4.870291 4.031841 19 H 3.490147 2.135711 2.689154 4.031841 4.870291 6 7 8 9 10 6 C 0.000000 7 C 2.438336 0.000000 8 C 3.784767 2.958854 0.000000 9 H 3.922031 4.664390 2.631835 0.000000 10 H 3.393744 5.306581 4.569912 2.492435 0.000000 11 H 2.134039 4.569911 5.306581 4.305430 2.458964 12 H 1.090409 2.631835 4.664389 5.012067 4.305430 13 H 3.455571 1.081841 2.748414 4.958250 6.023021 14 H 4.248566 2.748409 1.081841 3.710967 5.565237 15 S 4.069505 2.824693 2.824792 4.544750 5.800525 16 O 4.048145 3.604901 3.605037 4.524846 5.388898 17 O 5.181055 3.376926 3.377083 5.558727 7.064298 18 H 2.689154 1.081693 4.039865 5.614112 5.928735 19 H 4.661716 4.039865 1.081692 2.419623 4.749640 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565235 3.710967 0.000000 14 H 6.023022 4.958248 2.157384 0.000000 15 S 5.800464 4.544594 2.693924 2.693952 0.000000 16 O 5.388790 4.524591 3.818475 3.818523 1.404321 17 O 7.064218 5.558524 2.803633 2.803725 1.407265 18 H 4.749639 2.419622 1.795556 3.777647 3.484669 19 H 5.928735 5.614110 3.777653 1.795555 3.484824 16 17 18 19 16 O 0.000000 17 O 2.649585 0.000000 18 H 4.131350 3.947568 0.000000 19 H 4.131573 3.947815 5.120377 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): 1.7709258 0.6571509 0.6320728 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 332.4352298539 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.783613839758E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661830 -0.000019644 -0.000957531 2 6 0.000661762 0.000019794 -0.000957420 3 6 0.000269938 0.000005306 -0.000233068 4 6 -0.000115686 0.000007612 0.000497776 5 6 -0.000115743 -0.000007702 0.000497910 6 6 0.000269918 -0.000005263 -0.000232988 7 6 0.001242209 0.000121647 -0.002082645 8 6 0.001241905 -0.000121223 -0.002082284 9 1 0.000021447 0.000000036 -0.000021261 10 1 -0.000040754 -0.000001986 0.000091368 11 1 -0.000040771 0.000001973 0.000091397 12 1 0.000021440 -0.000000031 -0.000021242 13 1 0.000100242 0.000041137 -0.000144542 14 1 0.000100222 -0.000041106 -0.000144538 15 16 -0.002468642 0.000000441 0.003607524 16 8 -0.001556958 -0.000000696 0.001866377 17 8 -0.000502422 -0.000000360 0.000737375 18 1 0.000125052 0.000021285 -0.000256131 19 1 0.000125010 -0.000021220 -0.000256076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607524 RMS 0.000851603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002902521 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15230 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724248 -0.743994 -0.722571 2 6 0 0.724331 0.744238 -0.722359 3 6 0 1.865736 1.415967 -0.077989 4 6 0 2.893986 0.728723 0.455254 5 6 0 2.893896 -0.729058 0.455062 6 6 0 1.865563 -1.416034 -0.078367 7 6 0 -0.263685 -1.478334 -1.265644 8 6 0 -0.263534 1.478842 -1.265198 9 1 0 1.843270 2.506071 -0.066743 10 1 0 3.747036 1.229158 0.911919 11 1 0 3.746882 -1.229719 0.911599 12 1 0 1.842962 -2.506138 -0.067407 13 1 0 -1.093708 -1.074668 -1.829887 14 1 0 -1.093624 1.075427 -1.829520 15 16 0 -1.911371 -0.000021 0.524683 16 8 0 -1.422343 -0.000319 1.840816 17 8 0 -3.121283 0.000060 -0.193316 18 1 0 -0.280086 -2.559204 -1.230555 19 1 0 -0.279812 2.559703 -1.229804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526640 1.472833 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472833 2.526640 2.832001 2.437702 1.346830 7 C 1.345435 2.492220 3.784433 4.219417 3.673223 8 C 2.492219 1.345435 2.438690 3.673223 4.219417 9 H 3.499320 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962593 3.393767 2.184302 1.089345 12 H 2.187673 3.499320 3.922185 3.441243 2.129660 13 H 2.154172 2.800054 4.246259 4.937185 4.608842 14 H 2.800052 2.154171 3.455668 4.608843 4.937186 15 S 3.009256 3.009313 4.078574 4.860797 4.860754 16 O 3.425180 3.425265 4.061913 4.591512 4.591437 17 O 3.952447 3.952523 5.185407 6.093854 6.093800 18 H 2.135818 3.489963 4.662074 4.871052 4.032976 19 H 3.489962 2.135818 2.690387 4.032977 4.871052 6 7 8 9 10 6 C 0.000000 7 C 2.438690 0.000000 8 C 3.784432 2.957176 0.000000 9 H 3.922185 4.663915 2.632512 0.000000 10 H 3.393766 5.306429 4.570214 2.492511 0.000000 11 H 2.134036 4.570213 5.306429 4.305464 2.458877 12 H 1.090393 2.632511 4.663914 5.012208 4.305464 13 H 3.455668 1.081783 2.743807 4.955422 6.021455 14 H 4.246258 2.743802 1.081782 3.712071 5.565170 15 S 4.078479 2.847024 2.847117 4.552758 5.803310 16 O 4.061753 3.630029 3.630162 4.537069 5.394159 17 O 5.185284 3.391372 3.391527 5.562634 7.064421 18 H 2.690387 1.081563 4.038228 5.614276 5.929552 19 H 4.662073 4.038228 1.081563 2.421376 4.751088 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565169 3.712071 0.000000 14 H 6.021457 4.955420 2.150095 0.000000 15 S 5.803248 4.552604 2.714302 2.714327 0.000000 16 O 5.394048 4.536812 3.838787 3.838835 1.404049 17 O 7.064340 5.562429 2.818593 2.818684 1.406916 18 H 4.751087 2.421376 1.795836 3.772419 3.505904 19 H 5.929552 5.614275 3.772424 1.795836 3.506052 16 17 18 19 16 O 0.000000 17 O 2.650300 0.000000 18 H 4.157639 3.962082 0.000000 19 H 4.157859 3.962328 5.118907 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): 1.7587856 0.6540781 0.6308929 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 332.1262020388 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.820812859661E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639887 -0.000015613 -0.000927876 2 6 0.000639842 0.000015786 -0.000927798 3 6 0.000268041 0.000003131 -0.000254013 4 6 -0.000130940 0.000008524 0.000482989 5 6 -0.000130991 -0.000008613 0.000483086 6 6 0.000268011 -0.000003076 -0.000253948 7 6 0.001115190 0.000119758 -0.001862617 8 6 0.001114963 -0.000119353 -0.001862365 9 1 0.000022984 -0.000000044 -0.000026207 10 1 -0.000042443 -0.000002118 0.000088522 11 1 -0.000042457 0.000002104 0.000088543 12 1 0.000022976 0.000000051 -0.000026192 13 1 0.000092614 0.000036298 -0.000135198 14 1 0.000092600 -0.000036267 -0.000135198 15 16 -0.002121787 0.000000440 0.003217849 16 8 -0.001555441 -0.000000686 0.001753527 17 8 -0.000469013 -0.000000378 0.000738935 18 1 0.000107999 0.000018823 -0.000221039 19 1 0.000107967 -0.000018766 -0.000221001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217849 RMS 0.000773289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39657 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729098 -0.744025 -0.729600 2 6 0 0.729181 0.744271 -0.729388 3 6 0 1.867763 1.416052 -0.080016 4 6 0 2.892978 0.728757 0.458943 5 6 0 2.892888 -0.729092 0.458751 6 6 0 1.867590 -1.416118 -0.080393 7 6 0 -0.255537 -1.477469 -1.279369 8 6 0 -0.255388 1.477980 -1.278921 9 1 0 1.845434 2.506149 -0.069327 10 1 0 3.743600 1.229117 0.920183 11 1 0 3.743445 -1.229679 0.919865 12 1 0 1.845126 -2.506216 -0.069990 13 1 0 -1.085737 -1.071218 -1.841397 14 1 0 -1.085654 1.071980 -1.841031 15 16 0 -1.917074 -0.000020 0.533524 16 8 0 -1.431326 -0.000323 1.850667 17 8 0 -3.123932 0.000058 -0.189076 18 1 0 -0.270901 -2.558391 -1.249488 19 1 0 -0.270629 2.558895 -1.248734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874734 2.468682 1.346818 0.000000 5 C 2.468682 2.874735 2.437784 1.457849 0.000000 6 C 1.472869 2.526747 2.832170 2.437784 1.346818 7 C 1.345248 2.491642 3.784087 4.219278 3.673379 8 C 2.491641 1.345248 2.439053 3.673379 4.219279 9 H 3.499400 2.187674 1.090379 2.129681 3.441339 10 H 3.962612 3.470286 2.134035 1.089339 2.184310 11 H 3.470285 3.962613 3.393793 2.184310 1.089339 12 H 2.187674 3.499400 3.922346 3.441339 2.129681 13 H 2.153317 2.797587 4.244071 4.935752 4.608383 14 H 2.797585 2.153316 3.455754 4.608384 4.935753 15 S 3.025104 3.025158 4.087381 4.865520 4.865478 16 O 3.446491 3.446577 4.076474 4.600876 4.600800 17 O 3.961271 3.961347 5.189793 6.095420 6.095364 18 H 2.135932 3.489734 4.662375 4.871776 4.034102 19 H 3.489733 2.135931 2.691601 4.034102 4.871776 6 7 8 9 10 6 C 0.000000 7 C 2.439052 0.000000 8 C 3.784087 2.955450 0.000000 9 H 3.922346 4.663421 2.633192 0.000000 10 H 3.393793 5.306292 4.570546 2.492584 0.000000 11 H 2.134035 4.570546 5.306293 4.305503 2.458796 12 H 1.090379 2.633192 4.663420 5.012365 4.305503 13 H 3.455754 1.081734 2.739393 4.952732 6.019997 14 H 4.244070 2.739389 1.081733 3.713092 5.565132 15 S 4.087287 2.868822 2.868910 4.560788 5.805473 16 O 4.076312 3.655347 3.655480 4.550378 5.399739 17 O 5.189669 3.405806 3.405960 5.566816 7.064279 18 H 2.691601 1.081444 4.036508 5.614376 5.930338 19 H 4.662374 4.036509 1.081443 2.423119 4.752531 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565130 3.713093 0.000000 14 H 6.019998 4.952731 2.143198 0.000000 15 S 5.805411 4.560635 2.734746 2.734768 0.000000 16 O 5.399626 4.550116 3.859739 3.859787 1.403858 17 O 7.064196 5.566608 2.834084 2.834175 1.406648 18 H 4.752530 2.423119 1.796106 3.767405 3.526227 19 H 5.930338 5.614375 3.767409 1.796106 3.526368 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 4.183451 3.976169 0.000000 19 H 4.183671 3.976413 5.117286 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): 1.7467481 0.6510124 0.6297086 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 331.8170472456 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.854840465132E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612390 -0.000012525 -0.000890147 2 6 0.000612361 0.000012713 -0.000890093 3 6 0.000263724 0.000000357 -0.000266666 4 6 -0.000141626 0.000009464 0.000462213 5 6 -0.000141672 -0.000009551 0.000462285 6 6 0.000263687 -0.000000291 -0.000266616 7 6 0.001006045 0.000108905 -0.001668803 8 6 0.001005889 -0.000108521 -0.001668641 9 1 0.000024028 -0.000000245 -0.000029680 10 1 -0.000043393 -0.000002227 0.000084595 11 1 -0.000043405 0.000002213 0.000084611 12 1 0.000024020 0.000000252 -0.000029669 13 1 0.000085385 0.000031012 -0.000125849 14 1 0.000085375 -0.000030982 -0.000125851 15 16 -0.001831872 0.000000447 0.002883244 16 8 -0.001535099 -0.000000680 0.001643520 17 8 -0.000434899 -0.000000391 0.000724498 18 1 0.000094542 0.000016004 -0.000191488 19 1 0.000094520 -0.000015954 -0.000191463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883244 RMS 0.000704649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713516 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64084 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734124 -0.744048 -0.736928 2 6 0 0.734206 0.744295 -0.736715 3 6 0 1.869904 1.416132 -0.082311 4 6 0 2.891827 0.728786 0.462777 5 6 0 2.891736 -0.729122 0.462586 6 6 0 1.869731 -1.416198 -0.082688 7 6 0 -0.247498 -1.476637 -1.292795 8 6 0 -0.247349 1.477151 -1.292347 9 1 0 1.847854 2.506230 -0.072428 10 1 0 3.739872 1.229079 0.928799 11 1 0 3.739716 -1.229643 0.928482 12 1 0 1.847544 -2.506296 -0.073089 13 1 0 -1.077694 -1.068037 -1.853042 14 1 0 -1.077612 1.068801 -1.852677 15 16 0 -1.922467 -0.000019 0.542178 16 8 0 -1.440936 -0.000327 1.860739 17 8 0 -3.126594 0.000055 -0.184583 18 1 0 -0.262065 -2.557574 -1.267423 19 1 0 -0.261795 2.558082 -1.266667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874755 2.468674 1.346808 0.000000 5 C 2.468673 2.874755 2.437861 1.457908 0.000000 6 C 1.472895 2.526836 2.832330 2.437861 1.346808 7 C 1.345086 2.491086 3.783751 4.219157 3.673545 8 C 2.491085 1.345085 2.439400 3.673546 4.219157 9 H 3.499466 2.187671 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962626 3.393821 2.184317 1.089334 12 H 2.187671 3.499466 3.922502 3.441429 2.129702 13 H 2.152525 2.795302 4.242042 4.934439 4.607968 14 H 2.795300 2.152524 3.455819 4.607969 4.934439 15 S 3.040915 3.040968 4.096040 4.869793 4.869751 16 O 3.468700 3.468786 4.091878 4.610720 4.610642 17 O 3.970380 3.970456 5.194298 6.096845 6.096788 18 H 2.136046 3.489491 4.662630 4.872452 4.035174 19 H 3.489490 2.136046 2.692748 4.035175 4.872452 6 7 8 9 10 6 C 0.000000 7 C 2.439400 0.000000 8 C 3.783751 2.953787 0.000000 9 H 3.922502 4.662941 2.633835 0.000000 10 H 3.393821 5.306175 4.570882 2.492649 0.000000 11 H 2.134036 4.570881 5.306176 4.305544 2.458722 12 H 1.090366 2.633835 4.662941 5.012526 4.305544 13 H 3.455819 1.081691 2.735293 4.950232 6.018664 14 H 4.242041 2.735289 1.081690 3.714006 5.565109 15 S 4.095948 2.890164 2.890247 4.568844 5.807085 16 O 4.091713 3.680837 3.680970 4.564658 5.405619 17 O 5.194172 3.420226 3.420380 5.571232 7.063885 18 H 2.692748 1.081333 4.034828 5.614435 5.931073 19 H 4.662630 4.034829 1.081333 2.424771 4.753910 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565108 3.714006 0.000000 14 H 6.018665 4.950231 2.136838 0.000000 15 S 5.807023 4.568694 2.755246 2.755265 0.000000 16 O 5.405504 4.564392 3.881252 3.881301 1.403736 17 O 7.063801 5.571021 2.850012 2.850102 1.406451 18 H 4.753909 2.424771 1.796363 3.762743 3.545797 19 H 5.931073 5.614434 3.762747 1.796364 3.545931 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 4.208877 3.989929 0.000000 19 H 4.209097 3.990173 5.115656 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): 1.7348165 0.6479591 0.6285166 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 331.5079834825 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.886048184441E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581495 -0.000010187 -0.000846567 2 6 0.000581482 0.000010383 -0.000846536 3 6 0.000256989 -0.000002514 -0.000271367 4 6 -0.000147663 0.000010344 0.000436370 5 6 -0.000147705 -0.000010427 0.000436420 6 6 0.000256947 0.000002587 -0.000271328 7 6 0.000912285 0.000094358 -0.001499557 8 6 0.000912187 -0.000093994 -0.001499466 9 1 0.000024520 -0.000000516 -0.000031683 10 1 -0.000043582 -0.000002311 0.000079794 11 1 -0.000043592 0.000002297 0.000079805 12 1 0.000024512 0.000000524 -0.000031675 13 1 0.000078765 0.000025902 -0.000116949 14 1 0.000078760 -0.000025872 -0.000116954 15 16 -0.001593510 0.000000460 0.002598858 16 8 -0.001499476 -0.000000674 0.001537413 17 8 -0.000400018 -0.000000404 0.000696971 18 1 0.000083808 0.000013250 -0.000166782 19 1 0.000083795 -0.000013206 -0.000166768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598858 RMS 0.000644478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88512 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739285 -0.744066 -0.744487 2 6 0 0.739368 0.744314 -0.744275 3 6 0 1.872140 1.416205 -0.084830 4 6 0 2.890557 0.728812 0.466701 5 6 0 2.890466 -0.729148 0.466511 6 6 0 1.871967 -1.416271 -0.085206 7 6 0 -0.239544 -1.475867 -1.305943 8 6 0 -0.239396 1.476384 -1.305494 9 1 0 1.850492 2.506309 -0.075953 10 1 0 3.735905 1.229045 0.937651 11 1 0 3.735748 -1.229611 0.937335 12 1 0 1.850181 -2.506374 -0.076614 13 1 0 -1.069591 -1.065154 -1.864790 14 1 0 -1.069509 1.065922 -1.864426 15 16 0 -1.927599 -0.000017 0.550681 16 8 0 -1.451093 -0.000332 1.870998 17 8 0 -3.129240 0.000052 -0.179919 18 1 0 -0.253486 -2.556796 -1.284472 19 1 0 -0.253217 2.557309 -1.283714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832476 2.437931 1.346800 7 C 1.344944 2.490571 3.783439 4.219053 3.673710 8 C 2.490571 1.344943 2.439719 3.673710 4.219053 9 H 3.499521 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499521 3.922649 3.441511 2.129720 13 H 2.151792 2.793217 4.240187 4.933248 4.607593 14 H 2.793215 2.151791 3.455859 4.607594 4.933249 15 S 3.056687 3.056739 4.104580 4.873692 4.873650 16 O 3.491656 3.491743 4.108007 4.620998 4.620919 17 O 3.979691 3.979768 5.198879 6.098128 6.098071 18 H 2.136158 3.489255 4.662849 4.873072 4.036170 19 H 3.489255 2.136157 2.693805 4.036170 4.873072 6 7 8 9 10 6 C 0.000000 7 C 2.439719 0.000000 8 C 3.783439 2.952252 0.000000 9 H 3.922649 4.662494 2.634415 0.000000 10 H 3.393847 5.306077 4.571202 2.492705 0.000000 11 H 2.134037 4.571202 5.306078 4.305583 2.458656 12 H 1.090355 2.634416 4.662493 5.012682 4.305583 13 H 3.455859 1.081653 2.731566 4.947946 6.017459 14 H 4.240186 2.731563 1.081652 3.714802 5.565092 15 S 4.104488 2.911137 2.911216 4.576932 5.808237 16 O 4.107839 3.706483 3.706617 4.579774 5.411788 17 O 5.198751 3.434620 3.434775 5.575828 7.063257 18 H 2.693805 1.081232 4.033260 5.614469 5.931750 19 H 4.662849 4.033260 1.081232 2.426289 4.755191 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565091 3.714802 0.000000 14 H 6.017460 4.947945 2.131076 0.000000 15 S 5.808175 4.576783 2.775823 2.775840 0.000000 16 O 5.411670 4.579503 3.903269 3.903319 1.403672 17 O 7.063172 5.575615 2.866289 2.866381 1.406314 18 H 4.755190 2.426289 1.796606 3.758500 3.564766 19 H 5.931750 5.614468 3.758504 1.796606 3.564895 16 17 18 19 16 O 0.000000 17 O 2.649989 0.000000 18 H 4.234001 4.003433 0.000000 19 H 4.234223 4.003678 5.114105 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): 1.7229962 0.6449203 0.6273143 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 331.1992406410 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.914740609267E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548882 -0.000008446 -0.000799206 2 6 0.000548881 0.000008645 -0.000799192 3 6 0.000248031 -0.000005141 -0.000269142 4 6 -0.000149300 0.000011069 0.000406684 5 6 -0.000149338 -0.000011145 0.000406718 6 6 0.000247986 0.000005217 -0.000269112 7 6 0.000831647 0.000079384 -0.001352607 8 6 0.000831600 -0.000079039 -0.001352575 9 1 0.000024468 -0.000000805 -0.000032362 10 1 -0.000043047 -0.000002366 0.000074361 11 1 -0.000043055 0.000002352 0.000074368 12 1 0.000024459 0.000000813 -0.000032355 13 1 0.000072851 0.000021320 -0.000108744 14 1 0.000072849 -0.000021291 -0.000108751 15 16 -0.001400371 0.000000477 0.002358833 16 8 -0.001452161 -0.000000669 0.001436173 17 8 -0.000364628 -0.000000413 0.000659353 18 1 0.000075126 0.000010792 -0.000146225 19 1 0.000075119 -0.000010753 -0.000146219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358833 RMS 0.000591611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997238 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12942 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744548 -0.744078 -0.752214 2 6 0 0.744631 0.744329 -0.752002 3 6 0 1.874450 1.416270 -0.087523 4 6 0 2.889198 0.728834 0.470659 5 6 0 2.889106 -0.729172 0.470469 6 6 0 1.874276 -1.416335 -0.087899 7 6 0 -0.231651 -1.475175 -1.318842 8 6 0 -0.231503 1.475696 -1.318393 9 1 0 1.853302 2.506382 -0.079800 10 1 0 3.731758 1.229015 0.946624 11 1 0 3.731600 -1.229583 0.946309 12 1 0 1.852991 -2.506447 -0.080460 13 1 0 -1.061424 -1.062571 -1.876634 14 1 0 -1.061342 1.063342 -1.876271 15 16 0 -1.932528 -0.000015 0.559075 16 8 0 -1.461721 -0.000337 1.881415 17 8 0 -3.131843 0.000049 -0.175165 18 1 0 -0.245089 -2.556080 -1.300753 19 1 0 -0.244821 2.556596 -1.299995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874788 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437991 1.458005 0.000000 6 C 1.472931 2.526974 2.832604 2.437991 1.346792 7 C 1.344818 2.490107 3.783155 4.218965 3.673864 8 C 2.490107 1.344818 2.440002 3.673865 4.218965 9 H 3.499567 2.187656 1.090345 2.129733 3.441583 10 H 3.962647 3.470328 2.134038 1.089326 2.184326 11 H 3.470328 3.962647 3.393870 2.184327 1.089326 12 H 2.187656 3.499567 3.922781 3.441583 2.129733 13 H 2.151115 2.791330 4.238505 4.932173 4.607248 14 H 2.791328 2.151114 3.455872 4.607249 4.932173 15 S 3.072433 3.072483 4.113032 4.877302 4.877261 16 O 3.515221 3.515309 4.124746 4.631676 4.631595 17 O 3.989126 3.989204 5.203492 6.099274 6.099216 18 H 2.136264 3.489036 4.663039 4.873634 4.037078 19 H 3.489036 2.136264 2.694762 4.037078 4.873634 6 7 8 9 10 6 C 0.000000 7 C 2.440002 0.000000 8 C 3.783155 2.950871 0.000000 9 H 3.922781 4.662087 2.634927 0.000000 10 H 3.393870 5.305996 4.571498 2.492751 0.000000 11 H 2.134038 4.571497 5.305996 4.305618 2.458599 12 H 1.090345 2.634927 4.662086 5.012829 4.305618 13 H 3.455873 1.081618 2.728223 4.945874 6.016373 14 H 4.238505 2.728220 1.081618 3.715485 5.565069 15 S 4.112942 2.931834 2.931909 4.585052 5.809031 16 O 4.124576 3.732274 3.732409 4.595583 5.418244 17 O 5.203363 3.448971 3.449127 5.580544 7.062421 18 H 2.694762 1.081139 4.031837 5.614490 5.932365 19 H 4.663038 4.031837 1.081139 2.427657 4.756358 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565068 3.715485 0.000000 14 H 6.016374 4.945873 2.125913 0.000000 15 S 5.808970 4.584905 2.796519 2.796534 0.000000 16 O 5.418123 4.595308 3.925749 3.925802 1.403653 17 O 7.062334 5.580328 2.882844 2.882937 1.406224 18 H 4.756358 2.427657 1.796833 3.754691 3.583277 19 H 5.932366 5.614488 3.754694 1.796833 3.583400 16 17 18 19 16 O 0.000000 17 O 2.649307 0.000000 18 H 4.258897 4.016726 0.000000 19 H 4.259122 4.016973 5.112676 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): 1.7112926 0.6418961 0.6260990 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 330.8910113215 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.941181513303E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-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 0.000515793 -0.000007183 -0.000749924 2 6 0.000515804 0.000007382 -0.000749925 3 6 0.000237223 -0.000007329 -0.000261417 4 6 -0.000147049 0.000011566 0.000374514 5 6 -0.000147084 -0.000011636 0.000374537 6 6 0.000237176 0.000007406 -0.000261393 7 6 0.000762157 0.000065698 -0.001225377 8 6 0.000762150 -0.000065373 -0.001225393 9 1 0.000023933 -0.000001070 -0.000031951 10 1 -0.000041871 -0.000002388 0.000068550 11 1 -0.000041878 0.000002376 0.000068555 12 1 0.000023925 0.000001078 -0.000031947 13 1 0.000067657 0.000017404 -0.000101327 14 1 0.000067658 -0.000017376 -0.000101337 15 16 -0.001245717 0.000000495 0.002156880 16 8 -0.001396669 -0.000000665 0.001340614 17 8 -0.000329211 -0.000000420 0.000614641 18 1 0.000068002 0.000008719 -0.000129150 19 1 0.000068001 -0.000008684 -0.000129150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156880 RMS 0.000545010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003248558 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37371 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749885 -0.744088 -0.760051 2 6 0 0.749968 0.744341 -0.759839 3 6 0 1.876812 1.416326 -0.090342 4 6 0 2.887780 0.728853 0.474597 5 6 0 2.887688 -0.729192 0.474407 6 6 0 1.876638 -1.416390 -0.090718 7 6 0 -0.223797 -1.474562 -1.331527 8 6 0 -0.223649 1.475087 -1.331078 9 1 0 1.856238 2.506449 -0.083864 10 1 0 3.727490 1.228989 0.955611 11 1 0 3.727332 -1.229559 0.955296 12 1 0 1.855926 -2.506512 -0.084524 13 1 0 -1.053182 -1.060269 -1.888580 14 1 0 -1.053100 1.061043 -1.888219 15 16 0 -1.937312 -0.000013 0.567404 16 8 0 -1.472751 -0.000342 1.891966 17 8 0 -3.134375 0.000046 -0.170399 18 1 0 -0.236817 -2.555432 -1.316385 19 1 0 -0.236548 2.555953 -1.315628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832716 2.438044 1.346785 7 C 1.344706 2.489694 3.782900 4.218890 3.674005 8 C 2.489694 1.344706 2.440249 3.674005 4.218890 9 H 3.499605 2.187647 1.090337 2.129743 3.441646 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962659 3.393890 2.184330 1.089323 12 H 2.187647 3.499605 3.922898 3.441646 2.129743 13 H 2.150488 2.789628 4.236986 4.931201 4.606927 14 H 2.789626 2.150487 3.455861 4.606927 4.931201 15 S 3.088173 3.088221 4.121430 4.880713 4.880673 16 O 3.539274 3.539364 4.141988 4.642724 4.642641 17 O 3.998612 3.998692 5.208095 6.100289 6.100229 18 H 2.136366 3.488838 4.663204 4.874141 4.037898 19 H 3.488838 2.136365 2.695621 4.037898 4.874141 6 7 8 9 10 6 C 0.000000 7 C 2.440249 0.000000 8 C 3.782900 2.949649 0.000000 9 H 3.922898 4.661723 2.635371 0.000000 10 H 3.393890 5.305927 4.571762 2.492789 0.000000 11 H 2.134038 4.571762 5.305927 4.305648 2.458548 12 H 1.090337 2.635371 4.661722 5.012962 4.305648 13 H 3.455861 1.081586 2.725245 4.944006 6.015393 14 H 4.236985 2.725242 1.081585 3.716065 5.565035 15 S 4.121342 2.952349 2.952421 4.593204 5.809572 16 O 4.141815 3.758206 3.758345 4.611949 5.424991 17 O 5.207964 3.463257 3.463415 5.585317 7.061402 18 H 2.695621 1.081054 4.030567 5.614502 5.932920 19 H 4.663204 4.030567 1.081054 2.428877 4.757411 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565034 3.716066 0.000000 14 H 6.015394 4.944006 2.121312 0.000000 15 S 5.809512 4.593060 2.817389 2.817402 0.000000 16 O 5.424867 4.611669 3.948672 3.948727 1.403667 17 O 7.061313 5.585097 2.899617 2.899711 1.406170 18 H 4.757411 2.428878 1.797045 3.751294 3.601460 19 H 5.932920 5.614501 3.751297 1.797046 3.601579 16 17 18 19 16 O 0.000000 17 O 2.648461 0.000000 18 H 4.283636 4.029838 0.000000 19 H 4.283865 4.030088 5.111386 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): 1.6997103 0.6388844 0.6248678 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 330.5834290368 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.965601596499E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483148 -0.000006302 -0.000700336 2 6 0.000483172 0.000006495 -0.000700357 3 6 0.000225071 -0.000009009 -0.000249775 4 6 -0.000141613 0.000011807 0.000341218 5 6 -0.000141644 -0.000011866 0.000341229 6 6 0.000225021 0.000009086 -0.000249755 7 6 0.000702114 0.000053981 -0.001115243 8 6 0.000702142 -0.000053675 -0.001115296 9 1 0.000023008 -0.000001281 -0.000030722 10 1 -0.000040170 -0.000002379 0.000062603 11 1 -0.000040173 0.000002369 0.000062601 12 1 0.000023007 0.000001289 -0.000030722 13 1 0.000063143 0.000014152 -0.000094695 14 1 0.000063143 -0.000014127 -0.000094700 15 16 -0.001122877 0.000000513 0.001986805 16 8 -0.001336294 -0.000000666 0.001251350 17 8 -0.000294362 -0.000000418 0.000565694 18 1 0.000062081 0.000007034 -0.000114946 19 1 0.000062085 -0.000007002 -0.000114956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986805 RMS 0.000503808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517492 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61801 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755273 -0.744095 -0.767948 2 6 0 0.755356 0.744350 -0.767736 3 6 0 1.879210 1.416374 -0.093241 4 6 0 2.886333 0.728871 0.478468 5 6 0 2.886241 -0.729210 0.478278 6 6 0 1.879035 -1.416436 -0.093617 7 6 0 -0.215960 -1.474026 -1.344031 8 6 0 -0.215812 1.474553 -1.343583 9 1 0 1.859253 2.506508 -0.088049 10 1 0 3.723160 1.228966 0.964515 11 1 0 3.723001 -1.229537 0.964200 12 1 0 1.858940 -2.506570 -0.088709 13 1 0 -1.044846 -1.058221 -1.900644 14 1 0 -1.044763 1.058999 -1.900284 15 16 0 -1.942005 -0.000011 0.575711 16 8 0 -1.484121 -0.000348 1.902633 17 8 0 -3.136811 0.000042 -0.165688 18 1 0 -0.228623 -2.554854 -1.331476 19 1 0 -0.228353 2.555379 -1.330720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874821 2.468669 1.346777 0.000000 5 C 2.468669 2.874822 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832810 2.438088 1.346777 7 C 1.344606 2.489330 3.782674 4.218824 3.674128 8 C 2.489330 1.344605 2.440462 3.674128 4.218825 9 H 3.499636 2.187639 1.090330 2.129749 3.441700 10 H 3.962669 3.470361 2.134039 1.089319 2.184333 11 H 3.470361 3.962670 3.393905 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441700 2.129749 13 H 2.149907 2.788094 4.235614 4.930318 4.606621 14 H 2.788093 2.149906 3.455827 4.606621 4.930318 15 S 3.103931 3.103978 4.129810 4.884012 4.883972 16 O 3.563713 3.563805 4.159641 4.654124 4.654040 17 O 4.008088 4.008169 5.212649 6.101179 6.101119 18 H 2.136460 3.488663 4.663350 4.874597 4.038634 19 H 3.488662 2.136460 2.696388 4.038634 4.874597 6 7 8 9 10 6 C 0.000000 7 C 2.440462 0.000000 8 C 3.782674 2.948579 0.000000 9 H 3.922999 4.661400 2.635752 0.000000 10 H 3.393905 5.305866 4.571994 2.492821 0.000000 11 H 2.134039 4.571994 5.305866 4.305673 2.458503 12 H 1.090330 2.635753 4.661399 5.013078 4.305674 13 H 3.455827 1.081555 2.722601 4.942325 6.014502 14 H 4.235613 2.722598 1.081555 3.716556 5.564984 15 S 4.129723 2.972769 2.972839 4.601389 5.809961 16 O 4.159464 3.784281 3.784424 4.628747 5.432039 17 O 5.212515 3.477461 3.477622 5.590085 7.060227 18 H 2.696388 1.080976 4.029446 5.614510 5.933418 19 H 4.663350 4.029446 1.080976 2.429962 4.758354 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564984 3.716556 0.000000 14 H 6.014503 4.942325 2.117220 0.000000 15 S 5.809902 4.601247 2.838491 2.838502 0.000000 16 O 5.431913 4.628460 3.972024 3.972081 1.403703 17 O 7.060137 5.589862 2.916558 2.916655 1.406141 18 H 4.758353 2.429963 1.797243 3.748274 3.619429 19 H 5.933418 5.614509 3.748277 1.797243 3.619544 16 17 18 19 16 O 0.000000 17 O 2.647515 0.000000 18 H 4.308276 4.042786 0.000000 19 H 4.308511 4.043040 5.110234 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): 1.6882534 0.6358825 0.6236181 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 330.2765731418 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.988205984407E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451666 -0.000005692 -0.000651827 2 6 0.000451690 0.000005882 -0.000651847 3 6 0.000212075 -0.000010188 -0.000235665 4 6 -0.000133730 0.000011769 0.000307977 5 6 -0.000133758 -0.000011821 0.000307985 6 6 0.000212030 0.000010265 -0.000235653 7 6 0.000650051 0.000044315 -0.001019725 8 6 0.000650098 -0.000044028 -0.001019803 9 1 0.000021820 -0.000001424 -0.000028954 10 1 -0.000038078 -0.000002342 0.000056727 11 1 -0.000038085 0.000002331 0.000056733 12 1 0.000021811 0.000001432 -0.000028948 13 1 0.000059237 0.000011497 -0.000088783 14 1 0.000059247 -0.000011471 -0.000088800 15 16 -0.001025567 0.000000537 0.001842855 16 8 -0.001273978 -0.000000666 0.001168815 17 8 -0.000260751 -0.000000424 0.000515100 18 1 0.000057109 0.000005687 -0.000103092 19 1 0.000057111 -0.000005659 -0.000103096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842855 RMS 0.000467300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003771780 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86232 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760693 -0.744100 -0.775864 2 6 0 0.760777 0.744358 -0.775652 3 6 0 1.881627 1.416414 -0.096184 4 6 0 2.884887 0.728886 0.482231 5 6 0 2.884794 -0.729225 0.482042 6 6 0 1.881452 -1.416475 -0.096560 7 6 0 -0.208123 -1.473558 -1.356386 8 6 0 -0.207974 1.474089 -1.355939 9 1 0 1.862307 2.506559 -0.092272 10 1 0 3.718821 1.228945 0.973254 11 1 0 3.718661 -1.229518 0.972940 12 1 0 1.861993 -2.506619 -0.092931 13 1 0 -1.036397 -1.056400 -1.912841 14 1 0 -1.036313 1.057181 -1.912484 15 16 0 -1.946657 -0.000008 0.584030 16 8 0 -1.495782 -0.000354 1.913402 17 8 0 -3.139130 0.000038 -0.161088 18 1 0 -0.220469 -2.554341 -1.346118 19 1 0 -0.220199 2.554871 -1.345363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527108 1.472971 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438125 1.458111 0.000000 6 C 1.472971 2.527109 2.832889 2.438125 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674233 8 C 2.489009 1.344515 2.440645 3.674233 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962681 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923083 3.441746 2.129752 13 H 2.149368 2.786711 4.234373 4.929511 4.606327 14 H 2.786710 2.149367 3.455774 4.606327 4.929512 15 S 3.119732 3.119778 4.138201 4.887276 4.887236 16 O 3.588452 3.588546 4.177626 4.665865 4.665779 17 O 4.017501 4.017583 5.217120 6.101955 6.101894 18 H 2.136549 3.488508 4.663479 4.875005 4.039292 19 H 3.488508 2.136549 2.697074 4.039292 4.875005 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782473 2.947647 0.000000 9 H 3.923083 4.661115 2.636079 0.000000 10 H 3.393917 5.305811 4.572194 2.492847 0.000000 11 H 2.134038 4.572193 5.305811 4.305694 2.458463 12 H 1.090323 2.636079 4.661114 5.013178 4.305694 13 H 3.455774 1.081527 2.720257 4.940812 6.013687 14 H 4.234372 2.720254 1.081526 3.716970 5.564915 15 S 4.138115 2.993169 2.993236 4.609606 5.810289 16 O 4.177446 3.810500 3.810646 4.645869 5.439405 17 O 5.216984 3.491565 3.491729 5.594797 7.058926 18 H 2.697074 1.080903 4.028461 5.614516 5.933864 19 H 4.663479 4.028461 1.080903 2.430926 4.759195 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716970 0.000000 14 H 6.013688 4.940812 2.113581 0.000000 15 S 5.810230 4.609467 2.859878 2.859888 0.000000 16 O 5.439276 4.645577 3.995798 3.995860 1.403752 17 O 7.058833 5.594569 2.933630 2.933731 1.406127 18 H 4.759195 2.430926 1.797426 3.745593 3.637281 19 H 5.933864 5.614515 3.745595 1.797427 3.637392 16 17 18 19 16 O 0.000000 17 O 2.646527 0.000000 18 H 4.332868 4.055580 0.000000 19 H 4.333109 4.055839 5.109212 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): 1.6769258 0.6328871 0.6223471 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 329.9704872928 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100918021841E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421829 -0.000005316 -0.000605460 2 6 0.000421853 0.000005501 -0.000605484 3 6 0.000198828 -0.000010925 -0.000220403 4 6 -0.000124191 0.000011497 0.000275820 5 6 -0.000124217 -0.000011546 0.000275822 6 6 0.000198781 0.000011000 -0.000220384 7 6 0.000604736 0.000036514 -0.000936606 8 6 0.000604812 -0.000036241 -0.000936719 9 1 0.000020456 -0.000001498 -0.000026877 10 1 -0.000035734 -0.000002279 0.000051099 11 1 -0.000035740 0.000002267 0.000051101 12 1 0.000020444 0.000001506 -0.000026876 13 1 0.000055869 0.000009344 -0.000083513 14 1 0.000055879 -0.000009317 -0.000083530 15 16 -0.000948259 0.000000567 0.001720038 16 8 -0.001212234 -0.000000663 0.001093109 17 8 -0.000228886 -0.000000438 0.000465126 18 1 0.000052882 0.000004624 -0.000093125 19 1 0.000052893 -0.000004599 -0.000093138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720038 RMS 0.000434922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003993218 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10662 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766131 -0.744103 -0.783764 2 6 0 0.766215 0.744363 -0.783553 3 6 0 1.884052 1.416446 -0.099139 4 6 0 2.883466 0.728899 0.485855 5 6 0 2.883373 -0.729239 0.485665 6 6 0 1.883875 -1.416507 -0.099514 7 6 0 -0.200272 -1.473151 -1.368617 8 6 0 -0.200122 1.473686 -1.368171 9 1 0 1.865365 2.506600 -0.096466 10 1 0 3.714517 1.228926 0.981764 11 1 0 3.714357 -1.229501 0.981450 12 1 0 1.865050 -2.506660 -0.097125 13 1 0 -1.027821 -1.054779 -1.925186 14 1 0 -1.027736 1.055564 -1.924831 15 16 0 -1.951307 -0.000005 0.592391 16 8 0 -1.507696 -0.000361 1.924261 17 8 0 -3.141318 0.000034 -0.156645 18 1 0 -0.212330 -2.553888 -1.360385 19 1 0 -0.212058 2.554421 -1.359632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527139 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438156 1.458138 0.000000 6 C 1.472983 2.527140 2.832954 2.438156 1.346762 7 C 1.344433 2.488728 3.782295 4.218712 3.674321 8 C 2.488728 1.344433 2.440799 3.674321 4.218712 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187625 3.499681 3.923153 3.441784 2.129753 13 H 2.148866 2.785463 4.233250 4.928772 4.606041 14 H 2.785461 2.148865 3.455705 4.606041 4.928771 15 S 3.135595 3.135639 4.146628 4.890570 4.890532 16 O 3.613426 3.613523 4.195884 4.677942 4.677853 17 O 4.026807 4.026891 5.221482 6.102628 6.102565 18 H 2.136633 3.488373 4.663595 4.875371 4.039879 19 H 3.488372 2.136632 2.697685 4.039879 4.875371 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782295 2.946838 0.000000 9 H 3.923153 4.660864 2.636358 0.000000 10 H 3.393925 5.305760 4.572363 2.492869 0.000000 11 H 2.134038 4.572363 5.305760 4.305709 2.458427 12 H 1.090317 2.636358 4.660863 5.013260 4.305709 13 H 3.455705 1.081500 2.718177 4.939450 6.012939 14 H 4.233249 2.718174 1.081499 3.717319 5.564828 15 S 4.146544 3.013607 3.013672 4.617854 5.810632 16 O 4.195699 3.836862 3.837014 4.663232 5.447105 17 O 5.221343 3.505552 3.505721 5.599408 7.057523 18 H 2.697686 1.080835 4.027600 5.614521 5.934262 19 H 4.663594 4.027600 1.080835 2.431782 4.759944 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717320 0.000000 14 H 6.012939 4.939449 2.110343 0.000000 15 S 5.810574 4.617718 2.881590 2.881600 0.000000 16 O 5.446973 4.662933 4.019990 4.020057 1.403806 17 O 7.057428 5.599176 2.950802 2.950908 1.406123 18 H 4.759944 2.431782 1.797597 3.743211 3.655090 19 H 5.934262 5.614521 3.743213 1.797597 3.655198 16 17 18 19 16 O 0.000000 17 O 2.645542 0.000000 18 H 4.357450 4.068227 0.000000 19 H 4.357699 4.068493 5.108309 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): 1.6657325 0.6298955 0.6210520 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 329.6652054079 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.102869423779E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393980 -0.000005098 -0.000561977 2 6 0.000394015 0.000005277 -0.000562013 3 6 0.000185834 -0.000011296 -0.000205061 4 6 -0.000113728 0.000011050 0.000245540 5 6 -0.000113754 -0.000011092 0.000245541 6 6 0.000185782 0.000011366 -0.000205043 7 6 0.000565151 0.000030292 -0.000864039 8 6 0.000565252 -0.000030033 -0.000864174 9 1 0.000019022 -0.000001514 -0.000024692 10 1 -0.000033258 -0.000002194 0.000045831 11 1 -0.000033263 0.000002185 0.000045831 12 1 0.000019013 0.000001521 -0.000024690 13 1 0.000052949 0.000007600 -0.000078783 14 1 0.000052960 -0.000007574 -0.000078800 15 16 -0.000886168 0.000000599 0.001614110 16 8 -0.001153018 -0.000000667 0.001024248 17 8 -0.000199294 -0.000000445 0.000417543 18 1 0.000049256 0.000003785 -0.000084679 19 1 0.000049268 -0.000003761 -0.000084694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614110 RMS 0.000406210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004167370 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35092 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771576 -0.744105 -0.791625 2 6 0 0.771661 0.744367 -0.791414 3 6 0 1.886475 1.416473 -0.102083 4 6 0 2.882092 0.728911 0.489314 5 6 0 2.881999 -0.729252 0.489125 6 6 0 1.886297 -1.416533 -0.102459 7 6 0 -0.192398 -1.472800 -1.380739 8 6 0 -0.192246 1.473338 -1.380296 9 1 0 1.868403 2.506634 -0.100583 10 1 0 3.710288 1.228908 0.989997 11 1 0 3.710127 -1.229486 0.989683 12 1 0 1.868086 -2.506692 -0.101241 13 1 0 -1.019108 -1.053335 -1.937683 14 1 0 -1.019021 1.054124 -1.937332 15 16 0 -1.955984 -0.000002 0.600811 16 8 0 -1.519836 -0.000369 1.935201 17 8 0 -3.143363 0.000029 -0.152388 18 1 0 -0.204187 -2.553488 -1.374332 19 1 0 -0.203912 2.554026 -1.373582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468689 1.346755 0.000000 5 C 2.468689 2.874867 2.438182 1.458163 0.000000 6 C 1.472995 2.527165 2.833006 2.438182 1.346755 7 C 1.344358 2.488482 3.782138 4.218663 3.674393 8 C 2.488481 1.344358 2.440930 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923208 3.441815 2.129753 13 H 2.148400 2.784334 4.232232 4.928091 4.605764 14 H 2.784333 2.148399 3.455624 4.605763 4.928090 15 S 3.151532 3.151575 4.155111 4.893948 4.893910 16 O 3.638584 3.638684 4.214370 4.690352 4.690262 17 O 4.035977 4.036064 5.225716 6.103209 6.103145 18 H 2.136710 3.488255 4.663697 4.875699 4.040402 19 H 3.488254 2.136710 2.698231 4.040403 4.875699 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946138 0.000000 9 H 3.923208 4.660643 2.636596 0.000000 10 H 3.393930 5.305711 4.572505 2.492888 0.000000 11 H 2.134037 4.572505 5.305711 4.305720 2.458394 12 H 1.090312 2.636596 4.660642 5.013326 4.305720 13 H 3.455624 1.081474 2.716332 4.938222 6.012248 14 H 4.232231 2.716329 1.081474 3.717613 5.564725 15 S 4.155030 3.034124 3.034186 4.626133 5.811052 16 O 4.214181 3.863367 3.863525 4.680773 5.455156 17 O 5.225574 3.519413 3.519587 5.603887 7.056042 18 H 2.698232 1.080772 4.026848 5.614526 5.934618 19 H 4.663697 4.026848 1.080771 2.432543 4.760610 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717614 0.000000 14 H 6.012248 4.938221 2.107459 0.000000 15 S 5.810995 4.626000 2.903652 2.903661 0.000000 16 O 5.455020 4.680466 4.044588 4.044661 1.403860 17 O 7.055945 5.603649 2.968049 2.968160 1.406121 18 H 4.760610 2.432543 1.797754 3.741094 3.672911 19 H 5.934618 5.614525 3.741097 1.797754 3.673015 16 17 18 19 16 O 0.000000 17 O 2.644592 0.000000 18 H 4.382050 4.080730 0.000000 19 H 4.382309 4.081003 5.107514 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): 1.6546794 0.6269056 0.6197306 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 329.3607676424 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104690450855E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368385 -0.000004996 -0.000521935 2 6 0.000368425 0.000005168 -0.000521978 3 6 0.000173459 -0.000011385 -0.000190333 4 6 -0.000102935 0.000010473 0.000217626 5 6 -0.000102960 -0.000010509 0.000217625 6 6 0.000173405 0.000011452 -0.000190315 7 6 0.000530418 0.000025361 -0.000800422 8 6 0.000530536 -0.000025114 -0.000800575 9 1 0.000017601 -0.000001486 -0.000022543 10 1 -0.000030769 -0.000002096 0.000041011 11 1 -0.000030772 0.000002088 0.000041011 12 1 0.000017593 0.000001492 -0.000022541 13 1 0.000050412 0.000006185 -0.000074511 14 1 0.000050424 -0.000006162 -0.000074529 15 16 -0.000835501 0.000000635 0.001521764 16 8 -0.001097706 -0.000000674 0.000961973 17 8 -0.000172264 -0.000000455 0.000373625 18 1 0.000046118 0.000003120 -0.000077468 19 1 0.000046133 -0.000003097 -0.000077486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521764 RMS 0.000380765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004296002 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59523 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777021 -0.744104 -0.799427 2 6 0 0.777106 0.744369 -0.799217 3 6 0 1.888890 1.416494 -0.105004 4 6 0 2.880781 0.728921 0.492595 5 6 0 2.880688 -0.729263 0.492405 6 6 0 1.888712 -1.416553 -0.105379 7 6 0 -0.184494 -1.472496 -1.392764 8 6 0 -0.184340 1.473038 -1.392324 9 1 0 1.871402 2.506660 -0.104592 10 1 0 3.706162 1.228892 0.997921 11 1 0 3.706000 -1.229472 0.997607 12 1 0 1.871083 -2.506717 -0.105250 13 1 0 -1.010253 -1.052049 -1.950332 14 1 0 -1.010164 1.052842 -1.949984 15 16 0 -1.960709 0.000002 0.609301 16 8 0 -1.532183 -0.000376 1.946212 17 8 0 -3.145262 0.000023 -0.148333 18 1 0 -0.196027 -2.553136 -1.388002 19 1 0 -0.195750 2.553678 -1.387256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833047 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499705 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923252 3.441840 2.129750 13 H 2.147966 2.783314 4.231308 4.927463 4.605494 14 H 2.783312 2.147965 3.455533 4.605493 4.927462 15 S 3.167550 3.167592 4.163664 4.897445 4.897409 16 O 3.663890 3.663993 4.233055 4.703098 4.703005 17 O 4.044991 4.045080 5.229814 6.103710 6.103644 18 H 2.136782 3.488151 4.663789 4.875992 4.040869 19 H 3.488151 2.136782 2.698719 4.040869 4.875992 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945534 0.000000 9 H 3.923252 4.660448 2.636798 0.000000 10 H 3.393932 5.305665 4.572623 2.492904 0.000000 11 H 2.134037 4.572623 5.305665 4.305726 2.458364 12 H 1.090307 2.636798 4.660448 5.013378 4.305726 13 H 3.455534 1.081451 2.714695 4.937115 6.011610 14 H 4.231307 2.714692 1.081450 3.717860 5.564608 15 S 4.163585 3.054743 3.054803 4.634442 5.811594 16 O 4.232860 3.890009 3.890174 4.698449 5.463571 17 O 5.229668 3.533139 3.533319 5.608213 7.054503 18 H 2.698719 1.080712 4.026194 5.614530 5.934935 19 H 4.663789 4.026194 1.080712 2.433219 4.761202 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564609 3.717860 0.000000 14 H 6.011610 4.937113 2.104890 0.000000 15 S 5.811538 4.634313 2.926071 2.926081 0.000000 16 O 5.463432 4.698134 4.069580 4.069659 1.403912 17 O 7.054405 5.607969 2.985350 2.985468 1.406120 18 H 4.761201 2.433219 1.797899 3.739214 3.690777 19 H 5.934935 5.614529 3.739216 1.797900 3.690878 16 17 18 19 16 O 0.000000 17 O 2.643699 0.000000 18 H 4.406686 4.093090 0.000000 19 H 4.406956 4.093373 5.106814 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): 1.6437738 0.6239156 0.6183807 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 329.0572310613 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106395481463E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345144 -0.000004965 -0.000485575 2 6 0.000345188 0.000005131 -0.000485626 3 6 0.000161996 -0.000011267 -0.000176716 4 6 -0.000092306 0.000009812 0.000192372 5 6 -0.000092330 -0.000009843 0.000192371 6 6 0.000161942 0.000011331 -0.000176698 7 6 0.000499835 0.000021459 -0.000744468 8 6 0.000499969 -0.000021225 -0.000744637 9 1 0.000016250 -0.000001429 -0.000020525 10 1 -0.000028357 -0.000001991 0.000036682 11 1 -0.000028359 0.000001983 0.000036681 12 1 0.000016242 0.000001436 -0.000020523 13 1 0.000048190 0.000005040 -0.000070624 14 1 0.000048203 -0.000005017 -0.000070643 15 16 -0.000793313 0.000000675 0.001440419 16 8 -0.001047108 -0.000000684 0.000905928 17 8 -0.000147957 -0.000000466 0.000334138 18 1 0.000043378 0.000002592 -0.000071268 19 1 0.000043395 -0.000002571 -0.000071288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440419 RMS 0.000358235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004382634 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83953 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782460 -0.744103 -0.807160 2 6 0 0.782547 0.744371 -0.806950 3 6 0 1.891297 1.416510 -0.107892 4 6 0 2.879546 0.728930 0.495688 5 6 0 2.879451 -0.729273 0.495499 6 6 0 1.891118 -1.416568 -0.108266 7 6 0 -0.176559 -1.472234 -1.404698 8 6 0 -0.176403 1.472780 -1.404260 9 1 0 1.874353 2.506680 -0.108476 10 1 0 3.702158 1.228878 1.005522 11 1 0 3.701996 -1.229459 1.005207 12 1 0 1.874033 -2.506736 -0.109134 13 1 0 -1.001257 -1.050902 -1.963124 14 1 0 -1.001165 1.051699 -1.962781 15 16 0 -1.965493 0.000006 0.617864 16 8 0 -1.544726 -0.000385 1.957287 17 8 0 -3.147012 0.000018 -0.144485 18 1 0 -0.187847 -2.552827 -1.401423 19 1 0 -0.187566 2.553373 -1.400680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874893 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488076 3.781875 4.218574 3.674498 8 C 2.488075 1.344226 2.441131 3.674498 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134037 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.147563 2.782390 4.230470 4.926884 4.605233 14 H 2.782388 2.147562 3.455436 4.605232 4.926884 15 S 3.183652 3.183692 4.172294 4.901087 4.901052 16 O 3.689319 3.689426 4.251918 4.716180 4.716084 17 O 4.053839 4.053931 5.233770 6.104141 6.104073 18 H 2.136849 3.488061 4.663871 4.876254 4.041284 19 H 3.488061 2.136849 2.699154 4.041284 4.876254 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945014 0.000000 9 H 3.923284 4.660277 2.636969 0.000000 10 H 3.393931 5.305620 4.572720 2.492918 0.000000 11 H 2.134036 4.572720 5.305621 4.305729 2.458337 12 H 1.090302 2.636969 4.660277 5.013416 4.305729 13 H 3.455437 1.081428 2.713242 4.936116 6.011020 14 H 4.230469 2.713240 1.081428 3.718066 5.564482 15 S 4.172217 3.075473 3.075531 4.642779 5.812286 16 O 4.251718 3.916779 3.916953 4.716233 5.472361 17 O 5.233621 3.546724 3.546912 5.612376 7.052925 18 H 2.699154 1.080657 4.025624 5.614533 5.935217 19 H 4.663871 4.025624 1.080656 2.433820 4.761727 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718067 0.000000 14 H 6.011020 4.936114 2.102601 0.000000 15 S 5.812233 4.642654 2.948839 2.948849 0.000000 16 O 5.472218 4.715909 4.094943 4.095030 1.403958 17 O 7.052823 5.612126 3.002689 3.002814 1.406116 18 H 4.761727 2.433820 1.798033 3.737542 3.708706 19 H 5.935217 5.614533 3.737544 1.798034 3.708804 16 17 18 19 16 O 0.000000 17 O 2.642871 0.000000 18 H 4.431366 4.105310 0.000000 19 H 4.431648 4.105603 5.106200 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): 1.6330235 0.6209247 0.6170007 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 328.7546724327 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.107997629460E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324261 -0.000004980 -0.000452933 2 6 0.000324306 0.000005139 -0.000452988 3 6 0.000151618 -0.000011011 -0.000164462 4 6 -0.000082209 0.000009135 0.000169882 5 6 -0.000082232 -0.000009161 0.000169881 6 6 0.000151562 0.000011073 -0.000164442 7 6 0.000472798 0.000018387 -0.000695133 8 6 0.000472946 -0.000018166 -0.000695317 9 1 0.000015010 -0.000001356 -0.000018701 10 1 -0.000026080 -0.000001882 0.000032841 11 1 -0.000026082 0.000001875 0.000032840 12 1 0.000015002 0.000001361 -0.000018699 13 1 0.000046237 0.000004107 -0.000067061 14 1 0.000046252 -0.000004085 -0.000067082 15 16 -0.000757411 0.000000719 0.001368204 16 8 -0.001001551 -0.000000697 0.000855593 17 8 -0.000126383 -0.000000479 0.000299386 18 1 0.000040969 0.000002168 -0.000065894 19 1 0.000040987 -0.000002149 -0.000065916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368204 RMS 0.000338299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004439023 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08383 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787892 -0.744100 -0.814816 2 6 0 0.787979 0.744370 -0.814608 3 6 0 1.893695 1.416522 -0.110744 4 6 0 2.878392 0.728938 0.498593 5 6 0 2.878297 -0.729281 0.498404 6 6 0 1.893515 -1.416578 -0.111119 7 6 0 -0.168594 -1.472008 -1.416542 8 6 0 -0.168436 1.472559 -1.416107 9 1 0 1.877252 2.506694 -0.112232 10 1 0 3.698288 1.228864 1.012794 11 1 0 3.698125 -1.229447 1.012480 12 1 0 1.876930 -2.506748 -0.112890 13 1 0 -0.992126 -1.049879 -1.976045 14 1 0 -0.992031 1.050681 -1.975706 15 16 0 -1.970342 0.000011 0.626498 16 8 0 -1.557459 -0.000394 1.968415 17 8 0 -3.148619 0.000011 -0.140841 18 1 0 -0.179644 -2.552555 -1.414613 19 1 0 -0.179360 2.553106 -1.413875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488470 0.000000 3 C 2.527212 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441207 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134037 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923306 3.441875 2.129743 13 H 2.147189 2.781554 4.229709 4.926351 4.604982 14 H 2.781552 2.147187 3.455334 4.604981 4.926350 15 S 3.199835 3.199874 4.181006 4.904887 4.904853 16 O 3.714855 3.714966 4.270950 4.729595 4.729497 17 O 4.062520 4.062615 5.237589 6.104513 6.104443 18 H 2.136912 3.487982 4.663944 4.876489 4.041654 19 H 3.487981 2.136911 2.699542 4.041654 4.876489 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944567 0.000000 9 H 3.923306 4.660127 2.637113 0.000000 10 H 3.393929 5.305578 4.572800 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305729 2.458311 12 H 1.090297 2.637113 4.660127 5.013442 4.305729 13 H 3.455335 1.081408 2.711953 4.935215 6.010476 14 H 4.229708 2.711951 1.081407 3.718238 5.564349 15 S 4.180932 3.096312 3.096369 4.651146 5.813146 16 O 4.270744 3.943669 3.943852 4.734113 5.481529 17 O 5.237435 3.560169 3.560364 5.616374 7.051318 18 H 2.699542 1.080605 4.025129 5.614536 5.935469 19 H 4.663944 4.025129 1.080604 2.434354 4.762194 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010475 4.935213 2.100560 0.000000 15 S 5.813095 4.651026 2.971936 2.971946 0.000000 16 O 5.481382 4.733779 4.120654 4.120748 1.404000 17 O 7.051215 5.616117 3.020051 3.020184 1.406110 18 H 4.762194 2.434354 1.798156 3.736055 3.726704 19 H 5.935469 5.614536 3.736057 1.798157 3.726799 16 17 18 19 16 O 0.000000 17 O 2.642112 0.000000 18 H 4.456095 4.117390 0.000000 19 H 4.456390 4.117695 5.105660 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): 1.6224362 0.6179328 0.6155895 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 328.4531834467 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109508724843E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305653 -0.000005019 -0.000423878 2 6 0.000305700 0.000005172 -0.000423937 3 6 0.000142384 -0.000010675 -0.000153655 4 6 -0.000072877 0.000008473 0.000150090 5 6 -0.000072899 -0.000008495 0.000150088 6 6 0.000142327 0.000010735 -0.000153632 7 6 0.000448817 0.000015969 -0.000651523 8 6 0.000448978 -0.000015759 -0.000651720 9 1 0.000013900 -0.000001277 -0.000017093 10 1 -0.000023983 -0.000001776 0.000029473 11 1 -0.000023985 0.000001769 0.000029472 12 1 0.000013892 0.000001283 -0.000017091 13 1 0.000044507 0.000003349 -0.000063780 14 1 0.000044522 -0.000003328 -0.000063801 15 16 -0.000726235 0.000000770 0.001303681 16 8 -0.000960959 -0.000000714 0.000810435 17 8 -0.000107428 -0.000000495 0.000269320 18 1 0.000038834 0.000001828 -0.000061213 19 1 0.000038854 -0.000001809 -0.000061236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303681 RMS 0.000320654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004477560 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32813 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793316 -0.744096 -0.822395 2 6 0 0.793404 0.744369 -0.822187 3 6 0 1.896085 1.416530 -0.113563 4 6 0 2.877323 0.728945 0.501315 5 6 0 2.877228 -0.729289 0.501125 6 6 0 1.895904 -1.416585 -0.113937 7 6 0 -0.160602 -1.471814 -1.428295 8 6 0 -0.160440 1.472369 -1.427865 9 1 0 1.880101 2.506703 -0.115864 10 1 0 3.694556 1.228851 1.019746 11 1 0 3.694393 -1.229436 1.019431 12 1 0 1.879777 -2.506756 -0.116521 13 1 0 -0.982869 -1.048967 -1.989077 14 1 0 -0.982770 1.049773 -1.988744 15 16 0 -1.975256 0.000017 0.635197 16 8 0 -1.570376 -0.000404 1.979590 17 8 0 -3.150088 0.000004 -0.137389 18 1 0 -0.171422 -2.552316 -1.427588 19 1 0 -0.171133 2.552871 -1.426856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441270 3.674564 4.218498 9 H 3.499711 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184331 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923320 3.441886 2.129738 13 H 2.146841 2.780797 4.229019 4.925861 4.604742 14 H 2.780795 2.146840 3.455230 4.604742 4.925860 15 S 3.216095 3.216133 4.189801 4.908848 4.908815 16 O 3.740486 3.740602 4.290145 4.743341 4.743239 17 O 4.071039 4.071137 5.241276 6.104833 6.104761 18 H 2.136969 3.487912 4.664009 4.876699 4.041984 19 H 3.487911 2.136969 2.699889 4.041984 4.876699 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944183 0.000000 9 H 3.923320 4.659994 2.637234 0.000000 10 H 3.393924 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 3.455231 1.081388 2.710808 4.934401 6.009973 14 H 4.229017 2.710806 1.081388 3.718381 5.564213 15 S 4.189730 3.117252 3.117307 4.659543 5.814179 16 O 4.289933 3.970667 3.970860 4.752084 5.491073 17 O 5.241117 3.573474 3.573678 5.620214 7.049694 18 H 2.699889 1.080556 4.024699 5.614538 5.935693 19 H 4.664008 4.024699 1.080556 2.434829 4.762609 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718381 0.000000 14 H 6.009972 4.934399 2.098740 0.000000 15 S 5.814130 4.659428 2.995333 2.995344 0.000000 16 O 5.490922 4.751741 4.146682 4.146785 1.404037 17 O 7.049587 5.619949 3.037422 3.037564 1.406101 18 H 4.762609 2.434829 1.798269 3.734732 3.744770 19 H 5.935694 5.614537 3.734735 1.798270 3.744861 16 17 18 19 16 O 0.000000 17 O 2.641418 0.000000 18 H 4.480869 4.129334 0.000000 19 H 4.481179 4.129652 5.105187 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): 1.6120188 0.6149399 0.6141464 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 328.1528666082 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110939298106E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289154 -0.000005059 -0.000398144 2 6 0.000289208 0.000005208 -0.000398214 3 6 0.000134288 -0.000010302 -0.000144266 4 6 -0.000064445 0.000007859 0.000132827 5 6 -0.000064466 -0.000007874 0.000132824 6 6 0.000134228 0.000010358 -0.000144238 7 6 0.000427479 0.000014066 -0.000612892 8 6 0.000427642 -0.000013870 -0.000613087 9 1 0.000012922 -0.000001200 -0.000015699 10 1 -0.000022093 -0.000001675 0.000026540 11 1 -0.000022093 0.000001671 0.000026540 12 1 0.000012918 0.000001205 -0.000015698 13 1 0.000042957 0.000002730 -0.000060745 14 1 0.000042975 -0.000002712 -0.000060766 15 16 -0.000698673 0.000000820 0.001245751 16 8 -0.000924996 -0.000000734 0.000769872 17 8 -0.000090883 -0.000000509 0.000243642 18 1 0.000036932 0.000001553 -0.000057113 19 1 0.000036947 -0.000001536 -0.000057134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245751 RMS 0.000305018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004510551 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57244 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798733 -0.744091 -0.829897 2 6 0 0.798823 0.744366 -0.829691 3 6 0 1.898470 1.416534 -0.116352 4 6 0 2.876340 0.728951 0.503860 5 6 0 2.876244 -0.729295 0.503670 6 6 0 1.898288 -1.416588 -0.116726 7 6 0 -0.152585 -1.471647 -1.439957 8 6 0 -0.152421 1.472205 -1.439531 9 1 0 1.882904 2.506707 -0.119382 10 1 0 3.690961 1.228840 1.026391 11 1 0 3.690798 -1.229426 1.026076 12 1 0 1.882579 -2.506759 -0.120038 13 1 0 -0.973495 -1.048152 -2.002202 14 1 0 -0.973393 1.048962 -2.001873 15 16 0 -1.980231 0.000023 0.643956 16 8 0 -1.583476 -0.000415 1.990802 17 8 0 -3.151426 -0.000003 -0.134114 18 1 0 -0.163184 -2.552105 -1.440358 19 1 0 -0.162891 2.552664 -1.439631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134038 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146519 2.780110 4.228391 4.925411 4.604515 14 H 2.780108 2.146518 3.455126 4.604514 4.925409 15 S 3.232428 3.232464 4.198678 4.912967 4.912936 16 O 3.766207 3.766328 4.309500 4.757407 4.757303 17 O 4.079404 4.079507 5.244840 6.105108 6.105035 18 H 2.137023 3.487850 4.664066 4.876887 4.042278 19 H 3.487849 2.137022 2.700198 4.042278 4.876887 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923327 4.659876 2.637335 0.000000 10 H 3.393918 5.305502 4.572918 2.492953 0.000000 11 H 2.134037 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659876 5.013466 4.305722 13 H 3.455127 1.081369 2.709790 4.933665 6.009511 14 H 4.228389 2.709787 1.081369 3.718498 5.564076 15 S 4.198612 3.138280 3.138332 4.667973 5.815382 16 O 4.309281 3.997760 3.997964 4.770150 5.500985 17 O 5.244677 3.586644 3.586857 5.623904 7.048056 18 H 2.700198 1.080510 4.024325 5.614539 5.935894 19 H 4.664065 4.024325 1.080510 2.435252 4.762978 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564077 3.718498 0.000000 14 H 6.009509 4.933663 2.097114 0.000000 15 S 5.815336 4.667863 3.018996 3.019008 0.000000 16 O 5.500829 4.769795 4.172998 4.173111 1.404069 17 O 7.047946 5.623631 3.054792 3.054944 1.406090 18 H 4.762978 2.435251 1.798373 3.733554 3.762895 19 H 5.935894 5.614538 3.733556 1.798374 3.762983 16 17 18 19 16 O 0.000000 17 O 2.640783 0.000000 18 H 4.505686 4.141146 0.000000 19 H 4.506013 4.141477 5.104769 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): 1.6017774 0.6126712 0.6119466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8538309981 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112298592937E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-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 0.000274598 -0.000005095 -0.000375449 2 6 0.000274646 0.000005236 -0.000375513 3 6 0.000127211 -0.000009915 -0.000136151 4 6 -0.000056941 0.000007292 0.000117845 5 6 -0.000056961 -0.000007303 0.000117845 6 6 0.000127158 0.000009971 -0.000136126 7 6 0.000408374 0.000012568 -0.000578528 8 6 0.000408544 -0.000012382 -0.000578735 9 1 0.000012080 -0.000001129 -0.000014509 10 1 -0.000020406 -0.000001583 0.000024006 11 1 -0.000020407 0.000001578 0.000024005 12 1 0.000012073 0.000001134 -0.000014506 13 1 0.000041560 0.000002232 -0.000057929 14 1 0.000041577 -0.000002213 -0.000057951 15 16 -0.000673955 0.000000883 0.001193530 16 8 -0.000893130 -0.000000759 0.000733347 17 8 -0.000076495 -0.000000531 0.000221872 18 1 0.000035227 0.000001330 -0.000053515 19 1 0.000035247 -0.000001315 -0.000053539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193530 RMS 0.000291122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004543492 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81674 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804145 -0.744084 -0.837326 2 6 0 0.804236 0.744362 -0.837121 3 6 0 1.900855 1.416536 -0.119117 4 6 0 2.875438 0.728957 0.506240 5 6 0 2.875343 -0.729301 0.506050 6 6 0 1.900671 -1.416589 -0.119490 7 6 0 -0.144548 -1.471503 -1.451527 8 6 0 -0.144380 1.472065 -1.451105 9 1 0 1.885668 2.506709 -0.122800 10 1 0 3.687497 1.228829 1.032750 11 1 0 3.687333 -1.229416 1.032434 12 1 0 1.885341 -2.506759 -0.123456 13 1 0 -0.964017 -1.047422 -2.015396 14 1 0 -0.963912 1.048237 -2.015073 15 16 0 -1.985264 0.000030 0.652765 16 8 0 -1.596753 -0.000427 2.002044 17 8 0 -3.152642 -0.000012 -0.130997 18 1 0 -0.154936 -2.551919 -1.452933 19 1 0 -0.154638 2.552482 -1.452213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458257 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344024 2.487517 3.781502 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.146221 2.779486 4.227819 4.924996 4.604300 14 H 2.779484 2.146219 3.455023 4.604299 4.924995 15 S 3.248828 3.248862 4.207637 4.917238 4.917209 16 O 3.792013 3.792139 4.329014 4.771784 4.771676 17 O 4.087629 4.087736 5.248292 6.105343 6.105267 18 H 2.137072 3.487794 4.664116 4.877056 4.042542 19 H 3.487793 2.137071 2.700476 4.042542 4.877056 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943567 0.000000 9 H 3.923327 4.659770 2.637419 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013467 4.305716 13 H 3.455023 1.081352 2.708882 4.932998 6.009084 14 H 4.227817 2.708879 1.081352 3.718595 5.563941 15 S 4.207574 3.159381 3.159432 4.676436 5.816747 16 O 4.328787 4.024937 4.025153 4.788314 5.511252 17 O 5.248123 3.599682 3.599907 5.627458 7.046407 18 H 2.700476 1.080467 4.023998 5.614538 5.936073 19 H 4.664115 4.023997 1.080467 2.435628 4.763308 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563942 3.718595 0.000000 14 H 6.009083 4.932996 2.095659 0.000000 15 S 5.816704 4.676333 3.042891 3.042903 0.000000 16 O 5.511091 4.787946 4.199569 4.199692 1.404099 17 O 7.046294 5.627176 3.072150 3.072313 1.406078 18 H 4.763307 2.435628 1.798468 3.732501 3.781072 19 H 5.936073 5.614537 3.732503 1.798469 3.781155 16 17 18 19 16 O 0.000000 17 O 2.640200 0.000000 18 H 4.530542 4.152828 0.000000 19 H 4.530886 4.153174 5.104401 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): 1.5917165 0.6111638 0.6089539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5561854112 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113594601607E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261699 -0.000005120 -0.000355379 2 6 0.000261748 0.000005258 -0.000355449 3 6 0.000121087 -0.000009544 -0.000129162 4 6 -0.000050369 0.000006803 0.000104879 5 6 -0.000050387 -0.000006812 0.000104877 6 6 0.000121033 0.000009599 -0.000129133 7 6 0.000391206 0.000011389 -0.000547870 8 6 0.000391386 -0.000011212 -0.000548088 9 1 0.000011353 -0.000001065 -0.000013500 10 1 -0.000018916 -0.000001500 0.000021809 11 1 -0.000018917 0.000001495 0.000021808 12 1 0.000011345 0.000001070 -0.000013498 13 1 0.000040282 0.000001827 -0.000055310 14 1 0.000040301 -0.000001809 -0.000055334 15 16 -0.000651479 0.000000956 0.001146237 16 8 -0.000864813 -0.000000790 0.000700282 17 8 -0.000063957 -0.000000560 0.000203519 18 1 0.000033688 0.000001152 -0.000050332 19 1 0.000033709 -0.000001138 -0.000050357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146237 RMS 0.000278714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004591195 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06104 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809554 -0.744077 -0.844687 2 6 0 0.809646 0.744358 -0.844484 3 6 0 1.903240 1.416535 -0.121862 4 6 0 2.874614 0.728961 0.508465 5 6 0 2.874518 -0.729306 0.508275 6 6 0 1.903056 -1.416587 -0.122235 7 6 0 -0.136495 -1.471377 -1.463004 8 6 0 -0.136324 1.471943 -1.462587 9 1 0 1.888400 2.506707 -0.126133 10 1 0 3.684155 1.228818 1.038842 11 1 0 3.683990 -1.229408 1.038526 12 1 0 1.888071 -2.506756 -0.126788 13 1 0 -0.954449 -1.046766 -2.028641 14 1 0 -0.954338 1.047585 -2.028325 15 16 0 -1.990348 0.000038 0.661618 16 8 0 -1.610205 -0.000440 2.013307 17 8 0 -3.153742 -0.000021 -0.128022 18 1 0 -0.146683 -2.551753 -1.465322 19 1 0 -0.146379 2.552321 -1.464608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438254 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218408 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145944 2.778918 4.227298 4.924616 4.604098 14 H 2.778915 2.145942 3.454921 4.604097 4.924614 15 S 3.265289 3.265321 4.216673 4.921650 4.921624 16 O 3.817900 3.818032 4.348685 4.786458 4.786346 17 O 4.095723 4.095834 5.251641 6.105539 6.105461 18 H 2.137117 3.487743 4.664159 4.877208 4.042778 19 H 3.487742 2.137117 2.700725 4.042779 4.877208 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393903 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013462 4.305708 13 H 3.454922 1.081336 2.708069 4.932393 6.008692 14 H 4.227295 2.708066 1.081336 3.718674 5.563810 15 S 4.216615 3.180543 3.180590 4.684936 5.818262 16 O 4.348450 4.052186 4.052416 4.806582 5.521857 17 O 5.251466 3.612595 3.612831 5.630887 7.044746 18 H 2.700725 1.080427 4.023710 5.614535 5.936234 19 H 4.664159 4.023710 1.080427 2.435965 4.763603 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563810 3.718674 0.000000 14 H 6.008690 4.932390 2.094351 0.000000 15 S 5.818222 4.684841 3.066983 3.066996 0.000000 16 O 5.521690 4.806200 4.226365 4.226501 1.404126 17 O 7.044630 5.630595 3.089486 3.089661 1.406065 18 H 4.763602 2.435964 1.798556 3.731557 3.799291 19 H 5.936234 5.614535 3.731559 1.798556 3.799369 16 17 18 19 16 O 0.000000 17 O 2.639658 0.000000 18 H 4.555431 4.164387 0.000000 19 H 4.555795 4.164750 5.104074 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): 1.5818391 0.6096250 0.6059627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2600359747 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114834127756E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 0.000250260 -0.000005123 -0.000337576 2 6 0.000250313 0.000005255 -0.000337652 3 6 0.000115753 -0.000009193 -0.000123158 4 6 -0.000044660 0.000006365 0.000093664 5 6 -0.000044678 -0.000006371 0.000093668 6 6 0.000115697 0.000009245 -0.000123127 7 6 0.000375642 0.000010457 -0.000520349 8 6 0.000375832 -0.000010288 -0.000520576 9 1 0.000010729 -0.000001011 -0.000012645 10 1 -0.000017611 -0.000001423 0.000019906 11 1 -0.000017612 0.000001419 0.000019905 12 1 0.000010721 0.000001016 -0.000012640 13 1 0.000039102 0.000001497 -0.000052867 14 1 0.000039121 -0.000001479 -0.000052889 15 16 -0.000630778 0.000001032 0.001103173 16 8 -0.000839453 -0.000000818 0.000670150 17 8 -0.000052990 -0.000000592 0.000188048 18 1 0.000032293 0.000001007 -0.000047502 19 1 0.000032317 -0.000000994 -0.000047532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103173 RMS 0.000267562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004654763 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30534 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814962 -0.744068 -0.851986 2 6 0 0.815055 0.744352 -0.851784 3 6 0 1.905631 1.416532 -0.124595 4 6 0 2.873862 0.728965 0.510548 5 6 0 2.873766 -0.729310 0.510359 6 6 0 1.905445 -1.416583 -0.124966 7 6 0 -0.128430 -1.471266 -1.474388 8 6 0 -0.128255 1.471836 -1.473976 9 1 0 1.891107 2.506703 -0.129396 10 1 0 3.680924 1.228809 1.044690 11 1 0 3.680759 -1.229399 1.044374 12 1 0 1.890776 -2.506750 -0.130050 13 1 0 -0.944800 -1.046174 -2.041919 14 1 0 -0.944685 1.046997 -2.041609 15 16 0 -1.995477 0.000047 0.670508 16 8 0 -1.623828 -0.000454 2.024585 17 8 0 -3.154734 -0.000031 -0.125171 18 1 0 -0.138428 -2.551605 -1.477533 19 1 0 -0.138118 2.552177 -1.476828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487320 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187604 1.090278 2.129715 3.441900 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145687 2.778398 4.226820 4.924266 4.603908 14 H 2.778395 2.145685 3.454823 4.603907 4.924264 15 S 3.281808 3.281837 4.225785 4.926192 4.926168 16 O 3.843867 3.844006 4.368512 4.801414 4.801298 17 O 4.103698 4.103815 5.254897 6.105698 6.105617 18 H 2.137160 3.487696 4.664197 4.877346 4.042992 19 H 3.487696 2.137159 2.700950 4.042992 4.877346 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923314 4.659589 2.637549 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637549 4.659589 5.013453 4.305699 13 H 3.454824 1.081321 2.707338 4.931840 6.008330 14 H 4.226818 2.707335 1.081321 3.718739 5.563683 15 S 4.225732 3.201751 3.201796 4.693475 5.819914 16 O 4.368267 4.079499 4.079744 4.824960 5.532782 17 O 5.254715 3.625388 3.625638 5.634203 7.043071 18 H 2.700950 1.080390 4.023456 5.614532 5.936379 19 H 4.664196 4.023455 1.080389 2.436267 4.763868 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563684 3.718739 0.000000 14 H 6.008328 4.931838 2.093171 0.000000 15 S 5.819877 4.693388 3.091239 3.091253 0.000000 16 O 5.532609 4.824564 4.253358 4.253507 1.404153 17 O 7.042951 5.633901 3.106790 3.106979 1.406052 18 H 4.763868 2.436266 1.798636 3.730707 3.817544 19 H 5.936379 5.614531 3.730709 1.798637 3.817617 16 17 18 19 16 O 0.000000 17 O 2.639152 0.000000 18 H 4.580351 4.175826 0.000000 19 H 4.580736 4.176208 5.103782 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): 1.5721471 0.6080554 0.6029741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9654841802 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116022871740E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240024 -0.000005114 -0.000321685 2 6 0.000240076 0.000005244 -0.000321760 3 6 0.000111089 -0.000008869 -0.000117941 4 6 -0.000039733 0.000006006 0.000083922 5 6 -0.000039752 -0.000006010 0.000083928 6 6 0.000111031 0.000008919 -0.000117904 7 6 0.000361419 0.000009716 -0.000495468 8 6 0.000361620 -0.000009557 -0.000495708 9 1 0.000010192 -0.000000963 -0.000011920 10 1 -0.000016468 -0.000001358 0.000018247 11 1 -0.000016469 0.000001355 0.000018247 12 1 0.000010183 0.000000968 -0.000011917 13 1 0.000037995 0.000001232 -0.000050575 14 1 0.000038016 -0.000001215 -0.000050600 15 16 -0.000611471 0.000001114 0.001063698 16 8 -0.000816496 -0.000000856 0.000642458 17 8 -0.000043306 -0.000000623 0.000174952 18 1 0.000031013 0.000000892 -0.000044972 19 1 0.000031038 -0.000000879 -0.000045001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063698 RMS 0.000257451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004739167 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54965 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820371 -0.744059 -0.859228 2 6 0 0.820465 0.744345 -0.859027 3 6 0 1.908027 1.416528 -0.127320 4 6 0 2.873176 0.728969 0.512501 5 6 0 2.873079 -0.729313 0.512311 6 6 0 1.907840 -1.416577 -0.127691 7 6 0 -0.120356 -1.471169 -1.485680 8 6 0 -0.120176 1.471742 -1.485274 9 1 0 1.893796 2.506696 -0.132603 10 1 0 3.677795 1.228800 1.050316 11 1 0 3.677630 -1.229392 1.049999 12 1 0 1.893463 -2.506743 -0.133256 13 1 0 -0.935085 -1.045637 -2.055210 14 1 0 -0.934964 1.046464 -2.054908 15 16 0 -2.000645 0.000057 0.679429 16 8 0 -1.637618 -0.000470 2.035870 17 8 0 -3.155623 -0.000042 -0.122428 18 1 0 -0.130176 -2.551471 -1.489577 19 1 0 -0.129860 2.552047 -1.488879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438254 1.346707 7 C 1.343912 2.487235 3.781306 4.218360 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499662 2.187605 1.090274 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184313 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145448 2.777921 4.226382 4.923943 4.603731 14 H 2.777918 2.145446 3.454728 4.603729 4.923941 15 S 3.298379 3.298405 4.234968 4.930852 4.930830 16 O 3.869913 3.870059 4.388493 4.816637 4.816516 17 O 4.111565 4.111687 5.258066 6.105818 6.105733 18 H 2.137199 3.487652 4.664229 4.877471 4.043186 19 H 3.487652 2.137198 2.701154 4.043187 4.877471 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393885 5.305380 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 3.454729 1.081307 2.706677 4.931334 6.007996 14 H 4.226379 2.706674 1.081306 3.718793 5.563561 15 S 4.234920 3.222994 3.223036 4.702054 5.821688 16 O 4.388238 4.106867 4.107127 4.843453 5.544009 17 O 5.257877 3.638065 3.638329 5.637418 7.041377 18 H 2.701154 1.080354 4.023228 5.614526 5.936510 19 H 4.664229 4.023228 1.080354 2.436540 4.764109 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563562 3.718793 0.000000 14 H 6.007994 4.931331 2.092101 0.000000 15 S 5.821655 4.701976 3.115630 3.115645 0.000000 16 O 5.543829 4.843041 4.280522 4.280684 1.404180 17 O 7.041252 5.637104 3.124054 3.124257 1.406041 18 H 4.764108 2.436539 1.798710 3.729936 3.835823 19 H 5.936510 5.614526 3.729939 1.798711 3.835890 16 17 18 19 16 O 0.000000 17 O 2.638672 0.000000 18 H 4.605298 4.187149 0.000000 19 H 4.605707 4.187552 5.103518 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): 1.5626415 0.6064560 0.5999894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6726285153 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.117165511297E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230784 -0.000005087 -0.000307363 2 6 0.000230843 0.000005215 -0.000307446 3 6 0.000106950 -0.000008575 -0.000113390 4 6 -0.000035486 0.000005680 0.000075432 5 6 -0.000035506 -0.000005683 0.000075438 6 6 0.000106892 0.000008624 -0.000113348 7 6 0.000348268 0.000009127 -0.000472767 8 6 0.000348480 -0.000008976 -0.000473014 9 1 0.000009724 -0.000000923 -0.000011302 10 1 -0.000015468 -0.000001299 0.000016791 11 1 -0.000015469 0.000001295 0.000016790 12 1 0.000009716 0.000000927 -0.000011298 13 1 0.000036946 0.000001016 -0.000048423 14 1 0.000036967 -0.000001000 -0.000048446 15 16 -0.000593222 0.000001196 0.001027192 16 8 -0.000795442 -0.000000894 0.000616766 17 8 -0.000034656 -0.000000655 0.000163780 18 1 0.000029826 0.000000798 -0.000042681 19 1 0.000029852 -0.000000786 -0.000042712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027192 RMS 0.000248185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004844115 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79395 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825782 -0.744049 -0.866417 2 6 0 0.825878 0.744338 -0.866219 3 6 0 1.910433 1.416522 -0.130042 4 6 0 2.872549 0.728972 0.514333 5 6 0 2.872451 -0.729316 0.514144 6 6 0 1.910244 -1.416570 -0.130412 7 6 0 -0.112277 -1.471081 -1.496881 8 6 0 -0.112092 1.471658 -1.496481 9 1 0 1.896473 2.506689 -0.135767 10 1 0 3.674757 1.228791 1.055739 11 1 0 3.674590 -1.229384 1.055422 12 1 0 1.896137 -2.506734 -0.136419 13 1 0 -0.925312 -1.045146 -2.068501 14 1 0 -0.925186 1.045978 -2.068206 15 16 0 -2.005846 0.000068 0.688378 16 8 0 -1.651570 -0.000486 2.047159 17 8 0 -3.156413 -0.000054 -0.119779 18 1 0 -0.121932 -2.551349 -1.501460 19 1 0 -0.121608 2.551929 -1.500772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438252 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499646 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089255 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145226 2.777481 4.225977 4.923644 4.603564 14 H 2.777478 2.145224 3.454637 4.603563 4.923642 15 S 3.314998 3.315021 4.244218 4.935618 4.935599 16 O 3.896034 3.896188 4.408626 4.832113 4.831987 17 O 4.119329 4.119458 5.261152 6.105896 6.105808 18 H 2.137235 3.487610 4.664257 4.877585 4.043364 19 H 3.487610 2.137235 2.701340 4.043364 4.877586 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090272 2.637643 4.659437 5.013423 4.305680 13 H 3.454638 1.081294 2.706074 4.930868 6.007687 14 H 4.225974 2.706071 1.081293 3.718838 5.563445 15 S 4.244178 3.244262 3.244300 4.710674 5.823569 16 O 4.408359 4.134282 4.134560 4.862068 5.555520 17 O 5.260956 3.650629 3.650909 5.640538 7.039658 18 H 2.701340 1.080321 4.023023 5.614519 5.936630 19 H 4.664257 4.023022 1.080321 2.436787 4.764328 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563447 3.718838 0.000000 14 H 6.007684 4.930865 2.091125 0.000000 15 S 5.823541 4.710607 3.140128 3.140144 0.000000 16 O 5.555333 4.861637 4.307833 4.308010 1.404207 17 O 7.039529 5.640212 3.141265 3.141485 1.406031 18 H 4.764327 2.436787 1.798778 3.729234 3.854122 19 H 5.936630 5.614519 3.729236 1.798779 3.854182 16 17 18 19 16 O 0.000000 17 O 2.638214 0.000000 18 H 4.630269 4.198360 0.000000 19 H 4.630704 4.198786 5.103278 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): 1.5533223 0.6048277 0.5970097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3815602188 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118265819846E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222308 -0.000005064 -0.000294301 2 6 0.000222365 0.000005187 -0.000294389 3 6 0.000103254 -0.000008307 -0.000109341 4 6 -0.000031838 0.000005421 0.000067951 5 6 -0.000031858 -0.000005421 0.000067960 6 6 0.000103191 0.000008353 -0.000109298 7 6 0.000335978 0.000008656 -0.000451844 8 6 0.000336200 -0.000008514 -0.000452100 9 1 0.000009318 -0.000000888 -0.000010773 10 1 -0.000014589 -0.000001248 0.000015500 11 1 -0.000014589 0.000001245 0.000015500 12 1 0.000009309 0.000000892 -0.000010766 13 1 0.000035928 0.000000840 -0.000046372 14 1 0.000035952 -0.000000824 -0.000046399 15 16 -0.000575736 0.000001289 0.000993099 16 8 -0.000775852 -0.000000937 0.000592663 17 8 -0.000026808 -0.000000692 0.000154141 18 1 0.000028720 0.000000724 -0.000040601 19 1 0.000028746 -0.000000713 -0.000040632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993099 RMS 0.000239592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004972619 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03826 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831196 -0.744038 -0.873559 2 6 0 0.831294 0.744329 -0.873363 3 6 0 1.912849 1.416515 -0.132766 4 6 0 2.871975 0.728974 0.516055 5 6 0 2.871877 -0.729319 0.515866 6 6 0 1.912659 -1.416562 -0.133135 7 6 0 -0.104196 -1.471000 -1.507991 8 6 0 -0.104006 1.471582 -1.507597 9 1 0 1.899142 2.506680 -0.138900 10 1 0 3.671799 1.228783 1.060975 11 1 0 3.671632 -1.229377 1.060658 12 1 0 1.898804 -2.506724 -0.139550 13 1 0 -0.915493 -1.044695 -2.081776 14 1 0 -0.915361 1.045532 -2.081489 15 16 0 -2.011074 0.000081 0.697349 16 8 0 -1.665684 -0.000504 2.058445 17 8 0 -3.157106 -0.000067 -0.117214 18 1 0 -0.113697 -2.551237 -1.513192 19 1 0 -0.113365 2.551820 -1.512514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145019 2.777074 4.225602 4.923367 4.603409 14 H 2.777070 2.145017 3.454551 4.603407 4.923365 15 S 3.331661 3.331681 4.253534 4.940478 4.940463 16 O 3.922232 3.922394 4.428910 4.847830 4.847698 17 O 4.126997 4.127133 5.264161 6.105928 6.105836 18 H 2.137269 3.487570 4.664281 4.877690 4.043527 19 H 3.487569 2.137269 2.701511 4.043527 4.877691 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637681 0.000000 10 H 3.393866 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090269 2.637681 4.659369 5.013404 4.305669 13 H 3.454552 1.081281 2.705521 4.930437 6.007399 14 H 4.225599 2.705517 1.081281 3.718876 5.563336 15 S 4.253500 3.265546 3.265580 4.719337 5.825546 16 O 4.428632 4.161739 4.162035 4.880807 5.567299 17 O 5.263955 3.663081 3.663378 5.643571 7.037908 18 H 2.701511 1.080290 4.022834 5.614510 5.936739 19 H 4.664281 4.022833 1.080290 2.437014 4.764530 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563337 3.718876 0.000000 14 H 6.007396 4.930433 2.090227 0.000000 15 S 5.825523 4.719281 3.164710 3.164727 0.000000 16 O 5.567104 4.880358 4.335269 4.335462 1.404236 17 O 7.037773 5.643231 3.158414 3.158650 1.406024 18 H 4.764529 2.437013 1.798842 3.728588 3.872435 19 H 5.936739 5.614510 3.728591 1.798843 3.872488 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 4.655265 4.209461 0.000000 19 H 4.655728 4.209911 5.103057 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): 1.5441890 0.6031718 0.5940363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0923659553 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119326768165E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214445 -0.000005010 -0.000282241 2 6 0.000214505 0.000005130 -0.000282334 3 6 0.000099873 -0.000008062 -0.000105703 4 6 -0.000028673 0.000005183 0.000061309 5 6 -0.000028695 -0.000005183 0.000061323 6 6 0.000099811 0.000008108 -0.000105658 7 6 0.000324315 0.000008263 -0.000432323 8 6 0.000324549 -0.000008128 -0.000432594 9 1 0.000008953 -0.000000857 -0.000010306 10 1 -0.000013809 -0.000001204 0.000014346 11 1 -0.000013810 0.000001202 0.000014346 12 1 0.000008945 0.000000861 -0.000010302 13 1 0.000034934 0.000000697 -0.000044422 14 1 0.000034957 -0.000000683 -0.000044446 15 16 -0.000558791 0.000001395 0.000960924 16 8 -0.000757328 -0.000000987 0.000569792 17 8 -0.000019555 -0.000000735 0.000145684 18 1 0.000027672 0.000000664 -0.000038679 19 1 0.000027703 -0.000000654 -0.000038716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960924 RMS 0.000231519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005121316 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28256 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836615 -0.744027 -0.880657 2 6 0 0.836715 0.744320 -0.880463 3 6 0 1.915276 1.416508 -0.135496 4 6 0 2.871450 0.728976 0.517673 5 6 0 2.871351 -0.729321 0.517485 6 6 0 1.915084 -1.416554 -0.135864 7 6 0 -0.096116 -1.470926 -1.519011 8 6 0 -0.095920 1.471511 -1.518625 9 1 0 1.901809 2.506671 -0.142010 10 1 0 3.668914 1.228775 1.066041 11 1 0 3.668746 -1.229371 1.065724 12 1 0 1.901468 -2.506713 -0.142658 13 1 0 -0.905638 -1.044278 -2.095022 14 1 0 -0.905500 1.045119 -2.094744 15 16 0 -2.016325 0.000095 0.706341 16 8 0 -1.679955 -0.000524 2.069726 17 8 0 -3.157702 -0.000082 -0.114725 18 1 0 -0.105475 -2.551132 -1.524781 19 1 0 -0.105135 2.551719 -1.524113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.874999 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674663 8 C 2.487013 1.343824 2.441511 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187606 3.499610 3.923252 3.441887 2.129691 13 H 2.144826 2.776694 4.225253 4.923109 4.603264 14 H 2.776690 2.144824 3.454469 4.603262 4.923107 15 S 3.348365 3.348381 4.262910 4.945423 4.945412 16 O 3.948504 3.948676 4.449345 4.863777 4.863640 17 O 4.134570 4.134713 5.267092 6.105909 6.105813 18 H 2.137301 3.487531 4.664301 4.877787 4.043679 19 H 3.487530 2.137301 2.701669 4.043679 4.877788 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923251 4.659303 2.637716 0.000000 10 H 3.393856 5.305311 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090266 2.637715 4.659304 5.013384 4.305658 13 H 3.454470 1.081270 2.705009 4.930035 6.007131 14 H 4.225249 2.705005 1.081269 3.718909 5.563232 15 S 4.262884 3.286837 3.286867 4.728044 5.827605 16 O 4.449053 4.189232 4.189549 4.899677 5.579333 17 O 5.266877 3.675420 3.675735 5.646521 7.036119 18 H 2.701669 1.080261 4.022659 5.614500 5.936840 19 H 4.664301 4.022658 1.080261 2.437224 4.764716 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563233 3.718909 0.000000 14 H 6.007128 4.930032 2.089397 0.000000 15 S 5.827588 4.728000 3.189353 3.189371 0.000000 16 O 5.579130 4.899206 4.362810 4.363022 1.404267 17 O 7.035979 5.646165 3.175486 3.175741 1.406019 18 H 4.764715 2.437223 1.798901 3.727991 3.890759 19 H 5.936840 5.614499 3.727993 1.798902 3.890804 16 17 18 19 16 O 0.000000 17 O 2.637340 0.000000 18 H 4.680285 4.220450 0.000000 19 H 4.680778 4.220927 5.102850 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): 1.5352409 0.6014893 0.5910703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8051272248 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120350630759E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207018 -0.000004962 -0.000270947 2 6 0.000207075 0.000005075 -0.000271039 3 6 0.000096745 -0.000007839 -0.000102369 4 6 -0.000025916 0.000004993 0.000055345 5 6 -0.000025939 -0.000004990 0.000055361 6 6 0.000096682 0.000007884 -0.000102321 7 6 0.000313115 0.000007944 -0.000413901 8 6 0.000313366 -0.000007816 -0.000414189 9 1 0.000008625 -0.000000831 -0.000009897 10 1 -0.000013110 -0.000001164 0.000013296 11 1 -0.000013111 0.000001162 0.000013298 12 1 0.000008616 0.000000835 -0.000009891 13 1 0.000033944 0.000000578 -0.000042539 14 1 0.000033970 -0.000000565 -0.000042568 15 16 -0.000542169 0.000001500 0.000930211 16 8 -0.000739545 -0.000001038 0.000547851 17 8 -0.000012735 -0.000000778 0.000138119 18 1 0.000026669 0.000000617 -0.000036893 19 1 0.000026700 -0.000000606 -0.000036927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930211 RMS 0.000223837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005293532 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52687 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842037 -0.744015 -0.887715 2 6 0 0.842139 0.744311 -0.887523 3 6 0 1.917715 1.416500 -0.138236 4 6 0 2.870969 0.728978 0.519196 5 6 0 2.870870 -0.729323 0.519007 6 6 0 1.917521 -1.416544 -0.138602 7 6 0 -0.088040 -1.470856 -1.529941 8 6 0 -0.087838 1.471445 -1.529564 9 1 0 1.904477 2.506660 -0.145107 10 1 0 3.666094 1.228768 1.070948 11 1 0 3.665925 -1.229365 1.070631 12 1 0 1.904133 -2.506701 -0.145754 13 1 0 -0.895757 -1.043889 -2.108226 14 1 0 -0.895611 1.044734 -2.107958 15 16 0 -2.021594 0.000111 0.715351 16 8 0 -1.694385 -0.000545 2.080999 17 8 0 -3.158198 -0.000098 -0.112305 18 1 0 -0.097269 -2.551033 -1.536231 19 1 0 -0.096920 2.551624 -1.535575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346699 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343800 2.486946 3.781100 4.218290 3.674671 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187605 1.090263 2.129685 3.441882 10 H 3.962767 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.144645 2.776339 4.224925 4.922868 4.603128 14 H 2.776335 2.144643 3.454391 4.603126 4.922865 15 S 3.365105 3.365117 4.272344 4.950445 4.950437 16 O 3.974852 3.975034 4.469932 4.879948 4.879804 17 O 4.142047 4.142198 5.269944 6.105833 6.105734 18 H 2.137331 3.487492 4.664318 4.877878 4.043820 19 H 3.487491 2.137331 2.701817 4.043821 4.877878 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781101 2.942302 0.000000 9 H 3.923231 4.659241 2.637747 0.000000 10 H 3.393846 5.305291 4.573134 2.493009 0.000000 11 H 2.134057 4.573133 5.305292 4.305648 2.458133 12 H 1.090263 2.637746 4.659241 5.013362 4.305647 13 H 3.454392 1.081259 2.704531 4.929659 6.006879 14 H 4.224922 2.704527 1.081259 3.718939 5.563134 15 S 4.272327 3.308129 3.308154 4.736794 5.829738 16 O 4.469626 4.216758 4.217098 4.918682 5.591614 17 O 5.269719 3.687641 3.687977 5.649388 7.034284 18 H 2.701817 1.080234 4.022494 5.614488 5.936933 19 H 4.664318 4.022494 1.080233 2.437419 4.764890 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563136 3.718939 0.000000 14 H 6.006876 4.929656 2.088622 0.000000 15 S 5.829726 4.736765 3.214036 3.214055 0.000000 16 O 5.591401 4.918188 4.390441 4.390673 1.404300 17 O 7.034137 5.649015 3.192466 3.192742 1.406017 18 H 4.764889 2.437418 1.798956 3.727433 3.909090 19 H 5.936934 5.614487 3.727436 1.798957 3.909126 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.705328 4.231326 0.000000 19 H 4.705855 4.231833 5.102656 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): 1.5264771 0.5997812 0.5881128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5199214203 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121339090823E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 0.000199909 -0.000004903 -0.000260238 2 6 0.000199966 0.000005017 -0.000260332 3 6 0.000093783 -0.000007634 -0.000099242 4 6 -0.000023486 0.000004834 0.000049921 5 6 -0.000023500 -0.000004831 0.000049931 6 6 0.000093713 0.000007677 -0.000099181 7 6 0.000302212 0.000007667 -0.000396294 8 6 0.000302486 -0.000007545 -0.000396607 9 1 0.000008328 -0.000000808 -0.000009534 10 1 -0.000012471 -0.000001129 0.000012330 11 1 -0.000012473 0.000001125 0.000012330 12 1 0.000008316 0.000000810 -0.000009525 13 1 0.000032954 0.000000482 -0.000040721 14 1 0.000032982 -0.000000467 -0.000040751 15 16 -0.000525714 0.000001609 0.000900575 16 8 -0.000722226 -0.000001092 0.000526573 17 8 -0.000006199 -0.000000822 0.000131211 18 1 0.000025692 0.000000578 -0.000035202 19 1 0.000025730 -0.000000569 -0.000035243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900575 RMS 0.000216434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492904 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77117 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847464 -0.744002 -0.894734 2 6 0 0.847568 0.744301 -0.894545 3 6 0 1.920168 1.416491 -0.140988 4 6 0 2.870530 0.728979 0.520626 5 6 0 2.870429 -0.729324 0.520438 6 6 0 1.919972 -1.416534 -0.141353 7 6 0 -0.079972 -1.470790 -1.540782 8 6 0 -0.079763 1.471382 -1.540413 9 1 0 1.907150 2.506649 -0.148198 10 1 0 3.663333 1.228761 1.075705 11 1 0 3.663164 -1.229358 1.075388 12 1 0 1.906802 -2.506689 -0.148842 13 1 0 -0.885859 -1.043523 -2.121376 14 1 0 -0.885704 1.044372 -2.121120 15 16 0 -2.026877 0.000128 0.724380 16 8 0 -1.708974 -0.000569 2.092260 17 8 0 -3.158592 -0.000115 -0.109950 18 1 0 -0.089083 -2.550938 -1.547548 19 1 0 -0.088722 2.551533 -1.546906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781054 4.218276 3.674679 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184288 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499570 3.923211 3.441876 2.129681 13 H 2.144475 2.776004 4.224617 4.922641 4.603000 14 H 2.776000 2.144473 3.454318 4.602998 4.922638 15 S 3.381877 3.381885 4.281834 4.955535 4.955532 16 O 4.001275 4.001468 4.490671 4.896338 4.896187 17 O 4.149426 4.149586 5.272716 6.105695 6.105590 18 H 2.137360 3.487453 4.664332 4.877962 4.043954 19 H 3.487452 2.137359 2.701956 4.043954 4.877962 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393836 5.305272 4.573151 2.493015 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637775 4.659181 5.013339 4.305637 13 H 3.454319 1.081249 2.704082 4.929306 6.006643 14 H 4.224614 2.704078 1.081249 3.718966 5.563042 15 S 4.281827 3.329413 3.329434 4.745588 5.831935 16 O 4.490349 4.244313 4.244678 4.937829 5.604135 17 O 5.272479 3.699738 3.700097 5.652174 7.032395 18 H 2.701955 1.080208 4.022338 5.614474 5.937021 19 H 4.664332 4.022337 1.080208 2.437602 4.765054 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563043 3.718966 0.000000 14 H 6.006640 4.929301 2.087895 0.000000 15 S 5.831930 4.745575 3.238743 3.238763 0.000000 16 O 5.603912 4.937309 4.418145 4.418399 1.404336 17 O 7.032241 5.651782 3.209337 3.209638 1.406017 18 H 4.765053 2.437601 1.799008 3.726909 3.927422 19 H 5.937021 5.614474 3.726912 1.799010 3.927449 16 17 18 19 16 O 0.000000 17 O 2.636498 0.000000 18 H 4.730395 4.242083 0.000000 19 H 4.730960 4.242623 5.102472 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): 1.5178968 0.5980485 0.5851649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2368220338 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122293339066E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192959 -0.000004842 -0.000249887 2 6 0.000193037 0.000004957 -0.000250011 3 6 0.000090967 -0.000007444 -0.000096307 4 6 -0.000021304 0.000004689 0.000044928 5 6 -0.000021331 -0.000004686 0.000044950 6 6 0.000090895 0.000007483 -0.000096251 7 6 0.000291510 0.000007426 -0.000379335 8 6 0.000291790 -0.000007313 -0.000379646 9 1 0.000008041 -0.000000786 -0.000009187 10 1 -0.000011882 -0.000001094 0.000011430 11 1 -0.000011882 0.000001095 0.000011431 12 1 0.000008033 0.000000790 -0.000009180 13 1 0.000031947 0.000000397 -0.000038940 14 1 0.000031977 -0.000000388 -0.000038970 15 16 -0.000509291 0.000001727 0.000871703 16 8 -0.000705166 -0.000001151 0.000505697 17 8 0.000000186 -0.000000870 0.000124795 18 1 0.000024742 0.000000546 -0.000033591 19 1 0.000024772 -0.000000538 -0.000033628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871703 RMS 0.000209224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005719138 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01548 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852894 -0.743989 -0.901716 2 6 0 0.853001 0.744290 -0.901530 3 6 0 1.922634 1.416482 -0.143755 4 6 0 2.870128 0.728980 0.521969 5 6 0 2.870028 -0.729326 0.521781 6 6 0 1.922437 -1.416524 -0.144118 7 6 0 -0.071916 -1.470725 -1.551532 8 6 0 -0.071699 1.471322 -1.551173 9 1 0 1.909830 2.506638 -0.151290 10 1 0 3.660630 1.228754 1.080319 11 1 0 3.660460 -1.229352 1.080002 12 1 0 1.909479 -2.506677 -0.151931 13 1 0 -0.875953 -1.043177 -2.134462 14 1 0 -0.875790 1.044031 -2.134217 15 16 0 -2.032169 0.000147 0.733426 16 8 0 -1.723725 -0.000595 2.103509 17 8 0 -3.158877 -0.000135 -0.107660 18 1 0 -0.080918 -2.550848 -1.558738 19 1 0 -0.080546 2.551446 -1.558110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875023 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438233 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218263 9 H 3.499547 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.144315 2.775688 4.224326 4.922428 4.602880 14 H 2.775684 2.144313 3.454249 4.602877 4.922425 15 S 3.398678 3.398681 4.291378 4.960689 4.960691 16 O 4.027776 4.027981 4.511567 4.912946 4.912787 17 O 4.156699 4.156869 5.275402 6.105485 6.105375 18 H 2.137387 3.487415 4.664344 4.878042 4.044080 19 H 3.487414 2.137386 2.702087 4.044081 4.878042 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090258 2.637803 4.659122 5.013315 4.305626 13 H 3.454250 1.081240 2.703656 4.928971 6.006420 14 H 4.224322 2.703652 1.081240 3.718991 5.562955 15 S 4.291381 3.350685 3.350700 4.754427 5.834190 16 O 4.511228 4.271895 4.272286 4.957122 5.616893 17 O 5.275153 3.711702 3.712086 5.654874 7.030443 18 H 2.702086 1.080184 4.022187 5.614459 5.937103 19 H 4.664344 4.022186 1.080183 2.437775 4.765209 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562957 3.718991 0.000000 14 H 6.006416 4.928966 2.087208 0.000000 15 S 5.834194 4.754431 3.263455 3.263477 0.000000 16 O 5.616659 4.956575 4.445908 4.446185 1.404374 17 O 7.030283 5.654463 3.226082 3.226407 1.406021 18 H 4.765208 2.437773 1.799058 3.726412 3.945754 19 H 5.937104 5.614459 3.726416 1.799059 3.945769 16 17 18 19 16 O 0.000000 17 O 2.636083 0.000000 18 H 4.755487 4.252716 0.000000 19 H 4.756091 4.253292 5.102294 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): 1.5094993 0.5962921 0.5822275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9559031244 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123214166969E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186160 -0.000004753 -0.000239858 2 6 0.000186229 0.000004861 -0.000239977 3 6 0.000088202 -0.000007252 -0.000093444 4 6 -0.000019306 0.000004539 0.000040277 5 6 -0.000019326 -0.000004530 0.000040296 6 6 0.000088128 0.000007292 -0.000093378 7 6 0.000280856 0.000007198 -0.000362779 8 6 0.000281147 -0.000007092 -0.000363107 9 1 0.000007774 -0.000000766 -0.000008874 10 1 -0.000011326 -0.000001067 0.000010581 11 1 -0.000011327 0.000001064 0.000010582 12 1 0.000007764 0.000000769 -0.000008867 13 1 0.000030921 0.000000328 -0.000037194 14 1 0.000030952 -0.000000316 -0.000037226 15 16 -0.000492802 0.000001853 0.000843291 16 8 -0.000688148 -0.000001215 0.000485125 17 8 0.000006463 -0.000000921 0.000118677 18 1 0.000023802 0.000000519 -0.000032043 19 1 0.000023838 -0.000000511 -0.000032084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843291 RMS 0.000202128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963211 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25978 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858325 -0.743975 -0.908661 2 6 0 0.858435 0.744280 -0.908478 3 6 0 1.925115 1.416474 -0.146539 4 6 0 2.869765 0.728981 0.523225 5 6 0 2.869663 -0.729326 0.523038 6 6 0 1.924916 -1.416514 -0.146900 7 6 0 -0.063875 -1.470663 -1.562190 8 6 0 -0.063649 1.471263 -1.561841 9 1 0 1.912519 2.506627 -0.154386 10 1 0 3.657981 1.228747 1.084794 11 1 0 3.657810 -1.229347 1.084477 12 1 0 1.912165 -2.506664 -0.155024 13 1 0 -0.866049 -1.042849 -2.147471 14 1 0 -0.865876 1.043707 -2.147239 15 16 0 -2.037469 0.000169 0.742489 16 8 0 -1.738641 -0.000623 2.114744 17 8 0 -3.159048 -0.000156 -0.105435 18 1 0 -0.072778 -2.550760 -1.569801 19 1 0 -0.072394 2.551362 -1.569188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875028 2.468898 1.346697 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486758 3.780966 4.218249 3.674697 8 C 2.486757 1.343736 2.441571 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089224 12 H 2.187606 3.499525 3.923168 3.441863 2.129672 13 H 2.144165 2.775388 4.224050 4.922226 4.602767 14 H 2.775383 2.144162 3.454184 4.602764 4.922222 15 S 3.415504 3.415501 4.300972 4.965902 4.965910 16 O 4.054354 4.054572 4.532624 4.929773 4.929605 17 O 4.163859 4.164040 5.277996 6.105197 6.105082 18 H 2.137412 3.487376 4.664354 4.878117 4.044200 19 H 3.487375 2.137412 2.702211 4.044201 4.878117 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305237 4.573185 2.493026 0.000000 11 H 2.134068 4.573184 5.305238 4.305615 2.458094 12 H 1.090255 2.637830 4.659064 5.013292 4.305615 13 H 3.454185 1.081232 2.703251 4.928652 6.006208 14 H 4.224045 2.703247 1.081232 3.719016 5.562873 15 S 4.300988 3.371938 3.371946 4.763310 5.836499 16 O 4.532266 4.299500 4.299921 4.976568 5.629891 17 O 5.277734 3.723523 3.723934 5.657486 7.028423 18 H 2.702211 1.080161 4.022041 5.614443 5.937181 19 H 4.664354 4.022040 1.080160 2.437939 4.765357 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562875 3.719015 0.000000 14 H 6.006204 4.928647 2.086555 0.000000 15 S 5.836511 4.763334 3.288158 3.288180 0.000000 16 O 5.629645 4.975990 4.473716 4.474019 1.404416 17 O 7.028254 5.657053 3.242678 3.243031 1.406028 18 H 4.765356 2.437937 1.799105 3.725940 3.964080 19 H 5.937181 5.614443 3.725944 1.799106 3.964084 16 17 18 19 16 O 0.000000 17 O 2.635669 0.000000 18 H 4.780604 4.263216 0.000000 19 H 4.781251 4.263831 5.102123 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): 1.5012844 0.5945127 0.5793016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6772348085 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124102052200E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179379 -0.000004690 -0.000230006 2 6 0.000179449 0.000004796 -0.000230124 3 6 0.000085495 -0.000007076 -0.000090640 4 6 -0.000017448 0.000004435 0.000035889 5 6 -0.000017465 -0.000004427 0.000035903 6 6 0.000085414 0.000007115 -0.000090561 7 6 0.000270207 0.000006990 -0.000346516 8 6 0.000270517 -0.000006890 -0.000346866 9 1 0.000007518 -0.000000747 -0.000008572 10 1 -0.000010794 -0.000001037 0.000009772 11 1 -0.000010796 0.000001036 0.000009774 12 1 0.000007507 0.000000750 -0.000008563 13 1 0.000029868 0.000000267 -0.000035468 14 1 0.000029901 -0.000000256 -0.000035501 15 16 -0.000476198 0.000001979 0.000815162 16 8 -0.000671046 -0.000001279 0.000464668 17 8 0.000012730 -0.000000972 0.000112757 18 1 0.000022861 0.000000498 -0.000030533 19 1 0.000022899 -0.000000491 -0.000030575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815162 RMS 0.000195096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006244469 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50409 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863757 -0.743962 -0.915569 2 6 0 0.863870 0.744268 -0.915390 3 6 0 1.927612 1.416464 -0.149343 4 6 0 2.869439 0.728982 0.524395 5 6 0 2.869336 -0.729327 0.524208 6 6 0 1.927410 -1.416504 -0.149702 7 6 0 -0.055853 -1.470601 -1.572752 8 6 0 -0.055619 1.471205 -1.572415 9 1 0 1.915221 2.506616 -0.157492 10 1 0 3.655386 1.228740 1.089131 11 1 0 3.655215 -1.229341 1.088814 12 1 0 1.914863 -2.506652 -0.158127 13 1 0 -0.856156 -1.042535 -2.160393 14 1 0 -0.855972 1.043397 -2.160175 15 16 0 -2.042772 0.000193 0.751570 16 8 0 -1.753728 -0.000653 2.125964 17 8 0 -3.159094 -0.000179 -0.103278 18 1 0 -0.064667 -2.550675 -1.580740 19 1 0 -0.064269 2.551281 -1.580144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218237 3.674706 8 C 2.486697 1.343718 2.441585 3.674707 4.218238 9 H 3.499501 2.187605 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962774 3.393807 2.184272 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129668 13 H 2.144023 2.775101 4.223786 4.922034 4.602660 14 H 2.775096 2.144020 3.454123 4.602657 4.922030 15 S 3.432350 3.432342 4.310617 4.971172 4.971187 16 O 4.081012 4.081245 4.553846 4.946823 4.946646 17 O 4.170895 4.171087 5.280491 6.104823 6.104701 18 H 2.137437 3.487337 4.664362 4.878188 4.044316 19 H 3.487336 2.137436 2.702330 4.044316 4.878189 6 7 8 9 10 6 C 0.000000 7 C 2.441584 0.000000 8 C 3.780923 2.941807 0.000000 9 H 3.923146 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134071 4.573201 5.305222 4.305604 2.458081 12 H 1.090253 2.637856 4.659008 5.013268 4.305604 13 H 3.454124 1.081225 2.702863 4.928348 6.006007 14 H 4.223781 2.702858 1.081224 3.719040 5.562795 15 S 4.310646 3.393163 3.393164 4.772238 5.838860 16 O 4.553467 4.327127 4.327580 4.996174 5.643133 17 O 5.280214 3.735185 3.735625 5.660003 7.026324 18 H 2.702330 1.080139 4.021899 5.614426 5.937254 19 H 4.664361 4.021898 1.080138 2.438096 4.765499 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562797 3.719039 0.000000 14 H 6.006003 4.928343 2.085932 0.000000 15 S 5.838882 4.772283 3.312834 3.312858 0.000000 16 O 5.642873 4.995564 4.501557 4.501887 1.404459 17 O 7.026147 5.659546 3.259103 3.259486 1.406037 18 H 4.765497 2.438094 1.799150 3.725488 3.982398 19 H 5.937255 5.614426 3.725492 1.799151 3.982388 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.805745 4.273570 0.000000 19 H 4.806441 4.274228 5.101956 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): 1.4932519 0.5927112 0.5763880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4008889417 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124957236687E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172598 -0.000004588 -0.000220239 2 6 0.000172670 0.000004695 -0.000220365 3 6 0.000082793 -0.000006900 -0.000087855 4 6 -0.000015668 0.000004316 0.000031711 5 6 -0.000015686 -0.000004306 0.000031735 6 6 0.000082711 0.000006936 -0.000087775 7 6 0.000259476 0.000006772 -0.000330439 8 6 0.000259811 -0.000006681 -0.000330813 9 1 0.000007268 -0.000000729 -0.000008285 10 1 -0.000010276 -0.000001010 0.000008994 11 1 -0.000010277 0.000001008 0.000008995 12 1 0.000007255 0.000000731 -0.000008275 13 1 0.000028783 0.000000217 -0.000033755 14 1 0.000028818 -0.000000204 -0.000033790 15 16 -0.000459449 0.000002113 0.000787148 16 8 -0.000653754 -0.000001350 0.000444228 17 8 0.000019032 -0.000001026 0.000106955 18 1 0.000021924 0.000000477 -0.000029062 19 1 0.000021970 -0.000000470 -0.000029112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787148 RMS 0.000188087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006554547 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74839 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869187 -0.743947 -0.922440 2 6 0 0.869303 0.744257 -0.922265 3 6 0 1.930126 1.416455 -0.152168 4 6 0 2.869151 0.728983 0.525479 5 6 0 2.869048 -0.729328 0.525293 6 6 0 1.929921 -1.416493 -0.152524 7 6 0 -0.047856 -1.470541 -1.583216 8 6 0 -0.047611 1.471148 -1.582892 9 1 0 1.917937 2.506604 -0.160611 10 1 0 3.652849 1.228734 1.093330 11 1 0 3.652676 -1.229335 1.093013 12 1 0 1.917574 -2.506639 -0.161242 13 1 0 -0.846284 -1.042234 -2.173216 14 1 0 -0.846087 1.043100 -2.173013 15 16 0 -2.048077 0.000219 0.760669 16 8 0 -1.768992 -0.000687 2.137168 17 8 0 -3.159007 -0.000204 -0.101194 18 1 0 -0.056589 -2.550592 -1.591553 19 1 0 -0.056175 2.551202 -1.590976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875038 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438218 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218227 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134076 1.089214 2.184265 11 H 3.470657 3.962773 3.393798 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143888 2.774828 4.223534 4.921851 4.602559 14 H 2.774822 2.143885 3.454065 4.602556 4.921847 15 S 3.449213 3.449198 4.320311 4.976499 4.976520 16 O 4.107752 4.108001 4.575240 4.964104 4.963917 17 O 4.177792 4.177998 5.282878 6.104353 6.104224 18 H 2.137461 3.487299 4.664368 4.878256 4.044427 19 H 3.487297 2.137460 2.702445 4.044427 4.878257 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923124 4.658952 2.637884 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573218 5.305206 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 3.454067 1.081218 2.702490 4.928057 6.005814 14 H 4.223529 2.702485 1.081218 3.719063 5.562722 15 S 4.320354 3.414355 3.414349 4.781212 5.841272 16 O 4.574839 4.354772 4.355261 5.015949 5.656627 17 O 5.282584 3.746671 3.747145 5.662418 7.024141 18 H 2.702444 1.080119 4.021760 5.614408 5.937324 19 H 4.664368 4.021759 1.080117 2.438247 4.765635 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562724 3.719063 0.000000 14 H 6.005810 4.928051 2.085334 0.000000 15 S 5.841305 4.781280 3.337469 3.337494 0.000000 16 O 5.656353 5.015302 4.529417 4.529779 1.404506 17 O 7.023954 5.661934 3.275330 3.275746 1.406050 18 H 4.765633 2.438245 1.799193 3.725054 4.000701 19 H 5.937325 5.614408 3.725058 1.799194 4.000677 16 17 18 19 16 O 0.000000 17 O 2.634845 0.000000 18 H 4.830911 4.283765 0.000000 19 H 4.831660 4.284471 5.101794 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): 1.4854022 0.5908879 0.5734876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1269387666 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125779795495E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165750 -0.000004497 -0.000210504 2 6 0.000165833 0.000004604 -0.000210648 3 6 0.000080112 -0.000006721 -0.000085090 4 6 -0.000013941 0.000004207 0.000027712 5 6 -0.000013964 -0.000004198 0.000027739 6 6 0.000080022 0.000006756 -0.000085004 7 6 0.000248655 0.000006559 -0.000314496 8 6 0.000249013 -0.000006474 -0.000314890 9 1 0.000007017 -0.000000710 -0.000007995 10 1 -0.000009762 -0.000000982 0.000008240 11 1 -0.000009763 0.000000981 0.000008243 12 1 0.000007004 0.000000713 -0.000007985 13 1 0.000027667 0.000000168 -0.000032054 14 1 0.000027706 -0.000000158 -0.000032091 15 16 -0.000442538 0.000002253 0.000759128 16 8 -0.000636209 -0.000001424 0.000423719 17 8 0.000025393 -0.000001083 0.000101236 18 1 0.000020980 0.000000458 -0.000027606 19 1 0.000021024 -0.000000453 -0.000027655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759128 RMS 0.000181074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905890 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99270 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874614 -0.743933 -0.929271 2 6 0 0.874733 0.744245 -0.929100 3 6 0 1.932657 1.416446 -0.155015 4 6 0 2.868904 0.728983 0.526474 5 6 0 2.868800 -0.729328 0.526289 6 6 0 1.932449 -1.416483 -0.155368 7 6 0 -0.039888 -1.470481 -1.593578 8 6 0 -0.039632 1.471092 -1.593268 9 1 0 1.920668 2.506593 -0.163746 10 1 0 3.650371 1.228727 1.097387 11 1 0 3.650198 -1.229329 1.097071 12 1 0 1.920300 -2.506626 -0.164373 13 1 0 -0.836442 -1.041944 -2.185927 14 1 0 -0.836233 1.042814 -2.185741 15 16 0 -2.053381 0.000249 0.769789 16 8 0 -1.784442 -0.000724 2.148355 17 8 0 -3.158774 -0.000232 -0.099189 18 1 0 -0.048547 -2.550511 -1.602239 19 1 0 -0.048116 2.551124 -1.601683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438213 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218216 9 H 3.499454 2.187605 1.090247 2.129660 3.441843 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962773 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129661 13 H 2.143760 2.774565 4.223292 4.921676 4.602463 14 H 2.774559 2.143757 3.454011 4.602460 4.921672 15 S 3.466087 3.466065 4.330054 4.981881 4.981911 16 O 4.134576 4.134842 4.596815 4.981627 4.981428 17 O 4.184537 4.184756 5.285146 6.103779 6.103643 18 H 2.137483 3.487260 4.664373 4.878322 4.044534 19 H 3.487258 2.137483 2.702555 4.044535 4.878322 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780840 2.941573 0.000000 9 H 3.923103 4.658896 2.637910 0.000000 10 H 3.393787 5.305189 4.573236 2.493045 0.000000 11 H 2.134079 4.573235 5.305190 4.305583 2.458056 12 H 1.090248 2.637908 4.658897 5.013219 4.305583 13 H 3.454013 1.081212 2.702130 4.927777 6.005631 14 H 4.223287 2.702124 1.081212 3.719087 5.562653 15 S 4.330113 3.435505 3.435491 4.790230 5.843737 16 O 4.596389 4.382432 4.382961 5.035900 5.670386 17 O 5.284834 3.757962 3.758473 5.664722 7.021866 18 H 2.702554 1.080099 4.021623 5.614389 5.937392 19 H 4.664372 4.021622 1.080098 2.438392 4.765766 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562655 3.719086 0.000000 14 H 6.005626 4.927771 2.084759 0.000000 15 S 5.843782 4.790325 3.362047 3.362075 0.000000 16 O 5.670096 5.035213 4.557285 4.557681 1.404555 17 O 7.021668 5.664208 3.291332 3.291785 1.406065 18 H 4.765765 2.438390 1.799234 3.724635 4.018986 19 H 5.937392 5.614389 3.724639 1.799235 4.018946 16 17 18 19 16 O 0.000000 17 O 2.634434 0.000000 18 H 4.856099 4.293785 0.000000 19 H 4.856907 4.294543 5.101634 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): 1.4777363 0.5890434 0.5706011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8554595636 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126569697834E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158842 -0.000004392 -0.000200787 2 6 0.000158928 0.000004497 -0.000200940 3 6 0.000077410 -0.000006539 -0.000082296 4 6 -0.000012230 0.000004096 0.000023856 5 6 -0.000012253 -0.000004084 0.000023886 6 6 0.000077315 0.000006572 -0.000082203 7 6 0.000237705 0.000006337 -0.000298622 8 6 0.000238085 -0.000006258 -0.000299037 9 1 0.000006770 -0.000000691 -0.000007712 10 1 -0.000009249 -0.000000954 0.000007507 11 1 -0.000009250 0.000000954 0.000007509 12 1 0.000006757 0.000000694 -0.000007700 13 1 0.000026522 0.000000125 -0.000030363 14 1 0.000026562 -0.000000116 -0.000030401 15 16 -0.000425498 0.000002401 0.000731043 16 8 -0.000618356 -0.000001502 0.000403092 17 8 0.000031832 -0.000001145 0.000095563 18 1 0.000020031 0.000000441 -0.000026171 19 1 0.000020078 -0.000000436 -0.000026223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731043 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007303147 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23700 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880033 -0.743919 -0.936059 2 6 0 0.880157 0.744233 -0.935893 3 6 0 1.935206 1.416437 -0.157887 4 6 0 2.868701 0.728983 0.527378 5 6 0 2.868596 -0.729328 0.527194 6 6 0 1.934995 -1.416473 -0.158237 7 6 0 -0.031956 -1.470422 -1.603831 8 6 0 -0.031687 1.471037 -1.603536 9 1 0 1.923416 2.506581 -0.166900 10 1 0 3.647959 1.228720 1.101299 11 1 0 3.647785 -1.229323 1.100983 12 1 0 1.923043 -2.506613 -0.167521 13 1 0 -0.826643 -1.041665 -2.198515 14 1 0 -0.826418 1.042539 -2.198347 15 16 0 -2.058682 0.000281 0.778929 16 8 0 -1.800088 -0.000765 2.159524 17 8 0 -3.158383 -0.000263 -0.097270 18 1 0 -0.040548 -2.550431 -1.612796 19 1 0 -0.040098 2.551048 -1.612263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875047 2.438209 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218204 3.674736 8 C 2.486521 1.343670 2.441628 3.674737 4.218205 9 H 3.499429 2.187604 1.090245 2.129657 3.441837 10 H 3.962770 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184253 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.143639 2.774313 4.223060 4.921509 4.602372 14 H 2.774306 2.143636 3.453960 4.602369 4.921505 15 S 3.482968 3.482938 4.339846 4.987323 4.987361 16 O 4.161486 4.161772 4.618580 4.999402 4.999191 17 O 4.191109 4.191345 5.287283 6.103092 6.102947 18 H 2.137505 3.487221 4.664376 4.878384 4.044637 19 H 3.487219 2.137505 2.702661 4.044638 4.878385 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393777 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573252 5.305175 4.305573 2.458044 12 H 1.090246 2.637934 4.658842 5.013195 4.305573 13 H 3.453962 1.081207 2.701782 4.927508 6.005454 14 H 4.223054 2.701776 1.081207 3.719110 5.562587 15 S 4.339922 3.456607 3.456584 4.799295 5.846259 16 O 4.618126 4.410105 4.410677 5.056037 5.684425 17 O 5.286952 3.769037 3.769588 5.666904 7.019491 18 H 2.702660 1.080080 4.021488 5.614369 5.937456 19 H 4.664376 4.021487 1.080079 2.438532 4.765893 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562589 3.719110 0.000000 14 H 6.005450 4.927501 2.084204 0.000000 15 S 5.846316 4.799419 3.386553 3.386583 0.000000 16 O 5.684116 5.055306 4.585147 4.585581 1.404606 17 O 7.019282 5.666358 3.307078 3.307571 1.406082 18 H 4.765891 2.438530 1.799274 3.724231 4.037245 19 H 5.937457 5.614369 3.724235 1.799275 4.037188 16 17 18 19 16 O 0.000000 17 O 2.634025 0.000000 18 H 4.881309 4.303612 0.000000 19 H 4.882181 4.304427 5.101479 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): 1.4702553 0.5871781 0.5677292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5865311100 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127326859931E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151852 -0.000004280 -0.000191059 2 6 0.000151945 0.000004385 -0.000191223 3 6 0.000074692 -0.000006348 -0.000079475 4 6 -0.000010512 0.000003982 0.000020122 5 6 -0.000010537 -0.000003968 0.000020156 6 6 0.000074593 0.000006381 -0.000079374 7 6 0.000226627 0.000006105 -0.000282802 8 6 0.000227029 -0.000006034 -0.000283239 9 1 0.000006523 -0.000000672 -0.000007428 10 1 -0.000008731 -0.000000925 0.000006792 11 1 -0.000008732 0.000000925 0.000006795 12 1 0.000006509 0.000000674 -0.000007417 13 1 0.000025345 0.000000086 -0.000028678 14 1 0.000025389 -0.000000078 -0.000028719 15 16 -0.000408360 0.000002551 0.000702852 16 8 -0.000600181 -0.000001583 0.000382315 17 8 0.000038350 -0.000001205 0.000089937 18 1 0.000019075 0.000000424 -0.000024751 19 1 0.000019124 -0.000000419 -0.000024805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702852 RMS 0.000166985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007755401 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48131 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885443 -0.743904 -0.942803 2 6 0 0.885571 0.744221 -0.942642 3 6 0 1.937775 1.416428 -0.160785 4 6 0 2.868546 0.728984 0.528187 5 6 0 2.868439 -0.729328 0.528004 6 6 0 1.937560 -1.416462 -0.161131 7 6 0 -0.024065 -1.470364 -1.613969 8 6 0 -0.023782 1.470982 -1.613691 9 1 0 1.926183 2.506570 -0.170074 10 1 0 3.645619 1.228714 1.105058 11 1 0 3.645444 -1.229318 1.104743 12 1 0 1.925804 -2.506601 -0.170689 13 1 0 -0.816896 -1.041395 -2.210965 14 1 0 -0.816655 1.042273 -2.210817 15 16 0 -2.063980 0.000318 0.788090 16 8 0 -1.815939 -0.000810 2.170675 17 8 0 -3.157819 -0.000297 -0.095445 18 1 0 -0.032596 -2.550353 -1.623219 19 1 0 -0.032126 2.550973 -1.622711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473192 0.000000 4 C 2.875049 2.468959 1.346699 0.000000 5 C 2.468959 2.875050 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674746 8 C 2.486464 1.343657 2.441643 3.674747 4.218195 9 H 3.499404 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184245 11 H 3.470688 3.962769 3.393769 2.184246 1.089199 12 H 2.187604 3.499405 3.923060 3.441830 2.129655 13 H 2.143524 2.774070 4.222837 4.921349 4.602285 14 H 2.774063 2.143520 3.453912 4.602282 4.921344 15 S 3.499850 3.499811 4.349687 4.992826 4.992874 16 O 4.188484 4.188791 4.640543 5.017446 5.017221 17 O 4.197491 4.197744 5.289278 6.102282 6.102128 18 H 2.137527 3.487182 4.664379 4.878445 4.044737 19 H 3.487180 2.137526 2.702764 4.044738 4.878446 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923059 4.658788 2.637961 0.000000 10 H 3.393768 5.305159 4.573270 2.493058 0.000000 11 H 2.134087 4.573269 5.305160 4.305563 2.458031 12 H 1.090243 2.637959 4.658788 5.013171 4.305563 13 H 3.453914 1.081203 2.701445 4.927248 6.005285 14 H 4.222830 2.701439 1.081202 3.719134 5.562525 15 S 4.349783 3.477650 3.477617 4.808407 5.848842 16 O 4.640059 4.437784 4.438404 5.076370 5.698762 17 O 5.288925 3.779871 3.780466 5.668953 7.017011 18 H 2.702763 1.080062 4.021356 5.614349 5.937517 19 H 4.664379 4.021355 1.080061 2.438668 4.766016 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562527 3.719133 0.000000 14 H 6.005280 4.927241 2.083669 0.000000 15 S 5.848914 4.808562 3.410970 3.411003 0.000000 16 O 5.698434 5.075590 4.612990 4.613466 1.404658 17 O 7.016789 5.668372 3.322534 3.323071 1.406101 18 H 4.766014 2.438665 1.799312 3.723840 4.055472 19 H 5.937519 5.614349 3.723845 1.799314 4.055396 16 17 18 19 16 O 0.000000 17 O 2.633618 0.000000 18 H 4.906538 4.313223 0.000000 19 H 4.907481 4.314102 5.101326 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): 1.4629614 0.5852922 0.5648728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3202400541 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 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) = -0.128051186214E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144783 -0.000004163 -0.000181311 2 6 0.000144881 0.000004268 -0.000181491 3 6 0.000071967 -0.000006150 -0.000076631 4 6 -0.000008774 0.000003863 0.000016511 5 6 -0.000008799 -0.000003849 0.000016545 6 6 0.000071857 0.000006183 -0.000076521 7 6 0.000215431 0.000005861 -0.000267045 8 6 0.000215853 -0.000005797 -0.000267496 9 1 0.000006275 -0.000000651 -0.000007142 10 1 -0.000008205 -0.000000894 0.000006095 11 1 -0.000008206 0.000000895 0.000006098 12 1 0.000006261 0.000000654 -0.000007130 13 1 0.000024141 0.000000049 -0.000027003 14 1 0.000024188 -0.000000044 -0.000027047 15 16 -0.000391172 0.000002704 0.000674544 16 8 -0.000581689 -0.000001667 0.000361377 17 8 0.000044935 -0.000001268 0.000084381 18 1 0.000018112 0.000000407 -0.000023340 19 1 0.000018160 -0.000000403 -0.000023395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674544 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008273459 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72561 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890840 -0.743889 -0.949497 2 6 0 0.890973 0.744209 -0.949342 3 6 0 1.940366 1.416420 -0.163709 4 6 0 2.868445 0.728984 0.528895 5 6 0 2.868337 -0.729328 0.528713 6 6 0 1.940147 -1.416452 -0.164051 7 6 0 -0.016222 -1.470307 -1.623984 8 6 0 -0.015924 1.470929 -1.623726 9 1 0 1.928970 2.506559 -0.173269 10 1 0 3.643361 1.228707 1.108657 11 1 0 3.643184 -1.229312 1.108342 12 1 0 1.928585 -2.506588 -0.173878 13 1 0 -0.807213 -1.041135 -2.223264 14 1 0 -0.806955 1.042016 -2.223138 15 16 0 -2.069272 0.000358 0.797275 16 8 0 -1.832009 -0.000860 2.181805 17 8 0 -3.157066 -0.000335 -0.093725 18 1 0 -0.024699 -2.550277 -1.633501 19 1 0 -0.024206 2.550901 -1.633021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875051 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438197 1.346699 7 C 1.343643 2.486408 3.780718 4.218183 3.674757 8 C 2.486408 1.343644 2.441657 3.674758 4.218185 9 H 3.499379 2.187602 1.090240 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184238 11 H 3.470697 3.962766 3.393759 2.184239 1.089193 12 H 2.187603 3.499380 3.923038 3.441824 2.129653 13 H 2.143414 2.773836 4.222621 4.921195 4.602203 14 H 2.773829 2.143410 3.453867 4.602199 4.921190 15 S 3.516728 3.516680 4.359578 4.998397 4.998455 16 O 4.215572 4.215903 4.662717 5.035776 5.035536 17 O 4.203660 4.203932 5.291115 6.101339 6.101175 18 H 2.137548 3.487143 4.664381 4.878503 4.044834 19 H 3.487141 2.137547 2.702863 4.044835 4.878504 6 7 8 9 10 6 C 0.000000 7 C 2.441656 0.000000 8 C 3.780719 2.941235 0.000000 9 H 3.923038 4.658734 2.637986 0.000000 10 H 3.393758 5.305144 4.573287 2.493065 0.000000 11 H 2.134090 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637984 4.658735 5.013147 4.305553 13 H 3.453869 1.081199 2.701120 4.926998 6.005122 14 H 4.222615 2.701113 1.081198 3.719157 5.562465 15 S 4.359695 3.498624 3.498580 4.817566 5.851494 16 O 4.662199 4.465466 4.466138 5.096909 5.713419 17 O 5.290739 3.790437 3.791080 5.670856 7.014419 18 H 2.702862 1.080045 4.021227 5.614329 5.937576 19 H 4.664380 4.021225 1.080044 2.438799 4.766135 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562468 3.719156 0.000000 14 H 6.005117 4.926990 2.083151 0.000000 15 S 5.851582 4.817757 3.435281 3.435316 0.000000 16 O 5.713069 5.096075 4.640798 4.641320 1.404713 17 O 7.014182 5.670236 3.337665 3.338251 1.406121 18 H 4.766133 2.438796 1.799349 3.723462 4.073659 19 H 5.937578 5.614328 3.723467 1.799351 4.073562 16 17 18 19 16 O 0.000000 17 O 2.633214 0.000000 18 H 4.931781 4.322597 0.000000 19 H 4.932801 4.323545 5.101177 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): 1.4558569 0.5833860 0.5620326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0566774821 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 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) = -0.128742615862E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137657 -0.000004029 -0.000171574 2 6 0.000137756 0.000004133 -0.000171757 3 6 0.000069209 -0.000005937 -0.000073727 4 6 -0.000006990 0.000003740 0.000012996 5 6 -0.000007019 -0.000003718 0.000013040 6 6 0.000069102 0.000005968 -0.000073614 7 6 0.000204123 0.000005606 -0.000251337 8 6 0.000204570 -0.000005550 -0.000251818 9 1 0.000006029 -0.000000630 -0.000006860 10 1 -0.000007668 -0.000000864 0.000005415 11 1 -0.000007670 0.000000864 0.000005418 12 1 0.000006013 0.000000632 -0.000006846 13 1 0.000022913 0.000000018 -0.000025342 14 1 0.000022962 -0.000000011 -0.000025386 15 16 -0.000374016 0.000002865 0.000646158 16 8 -0.000562885 -0.000001758 0.000340285 17 8 0.000051571 -0.000001332 0.000078902 18 1 0.000017145 0.000000389 -0.000021946 19 1 0.000017200 -0.000000386 -0.000022006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646158 RMS 0.000152821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008866959 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96991 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896219 -0.743874 -0.956137 2 6 0 0.896358 0.744197 -0.955988 3 6 0 1.942980 1.416411 -0.166662 4 6 0 2.868404 0.728984 0.529497 5 6 0 2.868294 -0.729327 0.529317 6 6 0 1.942757 -1.416442 -0.166999 7 6 0 -0.008436 -1.470251 -1.633868 8 6 0 -0.008122 1.470876 -1.633631 9 1 0 1.931780 2.506547 -0.176488 10 1 0 3.641194 1.228701 1.112084 11 1 0 3.641016 -1.229306 1.111770 12 1 0 1.931387 -2.506575 -0.177090 13 1 0 -0.797609 -1.040883 -2.235395 14 1 0 -0.797331 1.041768 -2.235294 15 16 0 -2.074558 0.000403 0.806484 16 8 0 -1.848310 -0.000915 2.192913 17 8 0 -3.156107 -0.000376 -0.092121 18 1 0 -0.016863 -2.550203 -1.643636 19 1 0 -0.016345 2.550830 -1.643187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875054 2.438193 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218173 3.674767 8 C 2.486353 1.343631 2.441672 3.674768 4.218175 9 H 3.499354 2.187601 1.090238 2.129651 3.441817 10 H 3.962761 3.470705 2.134094 1.089188 2.184231 11 H 3.470705 3.962763 3.393749 2.184232 1.089188 12 H 2.187601 3.499355 3.923017 3.441817 2.129651 13 H 2.143309 2.773611 4.222414 4.921047 4.602124 14 H 2.773603 2.143304 3.453824 4.602120 4.921042 15 S 3.533596 3.533537 4.369520 5.004041 5.004110 16 O 4.242751 4.243108 4.685113 5.054413 5.054155 17 O 4.209592 4.209885 5.292781 6.100254 6.100079 18 H 2.137568 3.487105 4.664382 4.878558 4.044928 19 H 3.487103 2.137567 2.702959 4.044929 4.878560 6 7 8 9 10 6 C 0.000000 7 C 2.441670 0.000000 8 C 3.780680 2.941127 0.000000 9 H 3.923016 4.658682 2.638010 0.000000 10 H 3.393748 5.305129 4.573303 2.493072 0.000000 11 H 2.134094 4.573302 5.305131 4.305543 2.458007 12 H 1.090239 2.638008 4.658682 5.013122 4.305543 13 H 3.453826 1.081196 2.700805 4.926756 6.004965 14 H 4.222407 2.700798 1.081195 3.719180 5.562409 15 S 4.369661 3.519518 3.519462 4.826773 5.854224 16 O 4.684558 4.493143 4.493873 5.117666 5.728420 17 O 5.292378 3.800704 3.801401 5.672598 7.011708 18 H 2.702958 1.080029 4.021100 5.614308 5.937633 19 H 4.664381 4.021099 1.080027 2.438925 4.766250 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562411 3.719179 0.000000 14 H 6.004960 4.926748 2.082652 0.000000 15 S 5.854330 4.827003 3.459466 3.459504 0.000000 16 O 5.728046 5.116772 4.668556 4.669129 1.404768 17 O 7.011456 5.671935 3.352431 3.353071 1.406144 18 H 4.766247 2.438922 1.799386 3.723096 4.091795 19 H 5.937635 5.614307 3.723102 1.799387 4.091675 16 17 18 19 16 O 0.000000 17 O 2.632815 0.000000 18 H 4.957032 4.331705 0.000000 19 H 4.958140 4.332731 5.101032 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): 1.4489452 0.5814595 0.5592093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7959454154 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 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) = -0.129401143033E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130471 -0.000003888 -0.000161827 2 6 0.000130581 0.000003991 -0.000162030 3 6 0.000066456 -0.000005710 -0.000070808 4 6 -0.000005166 0.000003607 0.000009598 5 6 -0.000005194 -0.000003585 0.000009643 6 6 0.000066338 0.000005741 -0.000070684 7 6 0.000192740 0.000005337 -0.000235733 8 6 0.000193217 -0.000005286 -0.000236239 9 1 0.000005781 -0.000000606 -0.000006572 10 1 -0.000007120 -0.000000829 0.000004754 11 1 -0.000007120 0.000000830 0.000004757 12 1 0.000005764 0.000000609 -0.000006556 13 1 0.000021666 -0.000000011 -0.000023697 14 1 0.000021716 0.000000018 -0.000023744 15 16 -0.000356934 0.000003036 0.000617701 16 8 -0.000543828 -0.000001855 0.000319053 17 8 0.000058226 -0.000001401 0.000073577 18 1 0.000016173 0.000000371 -0.000020565 19 1 0.000016232 -0.000000368 -0.000020628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617701 RMS 0.000145740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009552929 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21422 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901577 -0.743859 -0.962717 2 6 0 0.901722 0.744184 -0.962576 3 6 0 1.945619 1.416402 -0.169644 4 6 0 2.868430 0.728984 0.529985 5 6 0 2.868319 -0.729327 0.529806 6 6 0 1.945391 -1.416432 -0.169976 7 6 0 -0.000716 -1.470196 -1.643610 8 6 0 -0.000382 1.470825 -1.643396 9 1 0 1.934613 2.506536 -0.179732 10 1 0 3.639132 1.228694 1.115328 11 1 0 3.638953 -1.229300 1.115016 12 1 0 1.934213 -2.506562 -0.180325 13 1 0 -0.788098 -1.040640 -2.247342 14 1 0 -0.787797 1.041529 -2.247268 15 16 0 -2.079837 0.000453 0.815718 16 8 0 -1.864857 -0.000976 2.203995 17 8 0 -3.154925 -0.000422 -0.090643 18 1 0 -0.009097 -2.550130 -1.653614 19 1 0 -0.008551 2.550761 -1.653199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875054 2.468990 1.346702 0.000000 5 C 2.468990 2.875055 2.438188 1.458310 0.000000 6 C 1.473207 2.526999 2.832834 2.438186 1.346701 7 C 1.343619 2.486299 3.780641 4.218164 3.674777 8 C 2.486298 1.343620 2.441686 3.674779 4.218166 9 H 3.499328 2.187600 1.090236 2.129649 3.441810 10 H 3.962757 3.470713 2.134098 1.089183 2.184224 11 H 3.470713 3.962759 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922996 3.441811 2.129650 13 H 2.143208 2.773394 4.222215 4.920906 4.602049 14 H 2.773386 2.143204 3.453783 4.602045 4.920900 15 S 3.550446 3.550375 4.379515 5.009765 5.009848 16 O 4.270023 4.270410 4.707744 5.073377 5.073101 17 O 4.215260 4.215577 5.294259 6.099018 6.098830 18 H 2.137588 3.487067 4.664382 4.878612 4.045019 19 H 3.487065 2.137586 2.703052 4.045020 4.878614 6 7 8 9 10 6 C 0.000000 7 C 2.441684 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638033 0.000000 10 H 3.393738 5.305115 4.573319 2.493079 0.000000 11 H 2.134097 4.573318 5.305117 4.305533 2.457994 12 H 1.090237 2.638031 4.658631 5.013098 4.305533 13 H 3.453785 1.081194 2.700500 4.926523 6.004814 14 H 4.222207 2.700493 1.081193 3.719203 5.562354 15 S 4.379682 3.540318 3.540250 4.836030 5.857043 16 O 4.707148 4.520807 4.521602 5.138652 5.743795 17 O 5.293826 3.810640 3.811397 5.674167 7.008873 18 H 2.703050 1.080013 4.020977 5.614286 5.937688 19 H 4.664382 4.020976 1.080011 2.439047 4.766361 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562357 3.719202 0.000000 14 H 6.004809 4.926514 2.082169 0.000000 15 S 5.857169 4.836303 3.483504 3.483546 0.000000 16 O 5.743394 5.137691 4.696244 4.696874 1.404824 17 O 7.008604 5.673456 3.366789 3.367490 1.406167 18 H 4.766358 2.439043 1.799421 3.722743 4.109871 19 H 5.937689 5.614286 3.722749 1.799423 4.109726 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.982286 4.340521 0.000000 19 H 4.983491 4.341633 5.100891 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): 1.4422302 0.5795129 0.5564036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5381554305 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130026843941E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123268 -0.000003739 -0.000152128 2 6 0.000123383 0.000003845 -0.000152340 3 6 0.000063702 -0.000005469 -0.000067865 4 6 -0.000003289 0.000003455 0.000006318 5 6 -0.000003321 -0.000003432 0.000006369 6 6 0.000063574 0.000005501 -0.000067731 7 6 0.000181313 0.000005060 -0.000220255 8 6 0.000181821 -0.000005015 -0.000220792 9 1 0.000005535 -0.000000582 -0.000006285 10 1 -0.000006559 -0.000000792 0.000004113 11 1 -0.000006559 0.000000793 0.000004118 12 1 0.000005516 0.000000584 -0.000006266 13 1 0.000020398 -0.000000039 -0.000022067 14 1 0.000020453 0.000000044 -0.000022116 15 16 -0.000340011 0.000003210 0.000589249 16 8 -0.000524557 -0.000001958 0.000297697 17 8 0.000064870 -0.000001469 0.000068445 18 1 0.000015200 0.000000352 -0.000019197 19 1 0.000015265 -0.000000350 -0.000019267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589249 RMS 0.000138685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010350004 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45852 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906910 -0.743844 -0.969232 2 6 0 0.907062 0.744172 -0.969099 3 6 0 1.948287 1.416394 -0.172657 4 6 0 2.868534 0.728983 0.530351 5 6 0 2.868421 -0.729326 0.530175 6 6 0 1.948053 -1.416421 -0.172982 7 6 0 0.006929 -1.470142 -1.653198 8 6 0 0.007284 1.470775 -1.653010 9 1 0 1.937474 2.506525 -0.183001 10 1 0 3.637189 1.228688 1.118375 11 1 0 3.637007 -1.229293 1.118064 12 1 0 1.937063 -2.506549 -0.183584 13 1 0 -0.778695 -1.040405 -2.259084 14 1 0 -0.778369 1.041298 -2.259041 15 16 0 -2.085107 0.000509 0.824977 16 8 0 -1.881666 -0.001045 2.215049 17 8 0 -3.153499 -0.000472 -0.089306 18 1 0 -0.001412 -2.550060 -1.663423 19 1 0 -0.000833 2.550694 -1.663047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875055 2.468999 1.346703 0.000000 5 C 2.468999 2.875057 2.438182 1.458309 0.000000 6 C 1.473212 2.526980 2.832815 2.438181 1.346703 7 C 1.343608 2.486246 3.780603 4.218154 3.674787 8 C 2.486246 1.343609 2.441699 3.674789 4.218156 9 H 3.499303 2.187598 1.090234 2.129648 3.441804 10 H 3.962753 3.470720 2.134101 1.089177 2.184216 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129649 13 H 2.143113 2.773185 4.222022 4.920769 4.601977 14 H 2.773176 2.143108 3.453744 4.601973 4.920763 15 S 3.567270 3.567186 4.389564 5.015580 5.015677 16 O 4.297389 4.297808 4.730625 5.092696 5.092398 17 O 4.220638 4.220981 5.295533 6.097619 6.097418 18 H 2.137607 3.487030 4.664382 4.878664 4.045106 19 H 3.487028 2.137606 2.703141 4.045108 4.878665 6 7 8 9 10 6 C 0.000000 7 C 2.441697 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922973 4.658579 2.638055 0.000000 10 H 3.393728 5.305100 4.573335 2.493086 0.000000 11 H 2.134101 4.573333 5.305102 4.305523 2.457981 12 H 1.090235 2.638053 4.658580 5.013074 4.305522 13 H 3.453747 1.081193 2.700207 4.926298 6.004669 14 H 4.222014 2.700199 1.081192 3.719224 5.562302 15 S 4.389760 3.561009 3.560927 4.845337 5.859964 16 O 4.729982 4.548447 4.549315 5.159882 5.759574 17 O 5.295067 3.820208 3.821033 5.675545 7.005909 18 H 2.703139 1.079998 4.020858 5.614265 5.937740 19 H 4.664382 4.020856 1.079996 2.439164 4.766468 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562305 3.719223 0.000000 14 H 6.004663 4.926288 2.081704 0.000000 15 S 5.860112 4.845657 3.507371 3.507417 0.000000 16 O 5.759143 5.158846 4.723842 4.724534 1.404881 17 O 7.005620 5.674780 3.380694 3.381461 1.406191 18 H 4.766465 2.439160 1.799455 3.722402 4.127871 19 H 5.937741 5.614264 3.722408 1.799457 4.127700 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 5.007532 4.349011 0.000000 19 H 5.008845 4.350220 5.100754 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): 1.4357169 0.5775460 0.5536164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2834333035 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 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) = -0.130619893096E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116065 -0.000003571 -0.000142469 2 6 0.000116188 0.000003682 -0.000142702 3 6 0.000060957 -0.000005213 -0.000064915 4 6 -0.000001358 0.000003303 0.000003153 5 6 -0.000001389 -0.000003275 0.000003212 6 6 0.000060816 0.000005241 -0.000064765 7 6 0.000169881 0.000004762 -0.000204952 8 6 0.000170425 -0.000004725 -0.000205521 9 1 0.000005287 -0.000000555 -0.000005991 10 1 -0.000005988 -0.000000753 0.000003500 11 1 -0.000005989 0.000000755 0.000003504 12 1 0.000005267 0.000000557 -0.000005975 13 1 0.000019118 -0.000000059 -0.000020463 14 1 0.000019175 0.000000066 -0.000020513 15 16 -0.000323353 0.000003396 0.000560880 16 8 -0.000505115 -0.000002066 0.000276241 17 8 0.000071478 -0.000001544 0.000063560 18 1 0.000014232 0.000000332 -0.000017854 19 1 0.000014303 -0.000000331 -0.000017930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560880 RMS 0.000131681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011282600 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70282 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912211 -0.743829 -0.975673 2 6 0 0.912371 0.744160 -0.975550 3 6 0 1.950986 1.416385 -0.175702 4 6 0 2.868726 0.728983 0.530587 5 6 0 2.868610 -0.729325 0.530413 6 6 0 1.950745 -1.416411 -0.176019 7 6 0 0.014487 -1.470091 -1.662617 8 6 0 0.014867 1.470727 -1.662459 9 1 0 1.940363 2.506514 -0.186297 10 1 0 3.635381 1.228682 1.121210 11 1 0 3.635197 -1.229287 1.120901 12 1 0 1.939942 -2.506536 -0.186869 13 1 0 -0.769419 -1.040179 -2.270600 14 1 0 -0.769064 1.041076 -2.270591 15 16 0 -2.090368 0.000572 0.834260 16 8 0 -1.898754 -0.001121 2.226070 17 8 0 -3.151808 -0.000529 -0.088121 18 1 0 0.006183 -2.549992 -1.673051 19 1 0 0.006798 2.550630 -1.672719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526961 1.473216 0.000000 4 C 2.875056 2.469008 1.346704 0.000000 5 C 2.469009 2.875057 2.438177 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438175 1.346704 7 C 1.343598 2.486195 3.780567 4.218145 3.674797 8 C 2.486194 1.343599 2.441712 3.674799 4.218148 9 H 3.499277 2.187596 1.090232 2.129647 3.441797 10 H 3.962748 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962750 3.393719 2.184210 1.089171 12 H 2.187597 3.499278 3.922953 3.441797 2.129648 13 H 2.143021 2.772984 4.221837 4.920638 4.601909 14 H 2.772974 2.143016 3.453707 4.601904 4.920632 15 S 3.584058 3.583962 4.399670 5.021495 5.021608 16 O 4.324846 4.325302 4.753770 5.112395 5.112074 17 O 4.225695 4.226067 5.296586 6.096049 6.095832 18 H 2.137626 3.486993 4.664382 4.878714 4.045191 19 H 3.486991 2.137625 2.703227 4.045193 4.878715 6 7 8 9 10 6 C 0.000000 7 C 2.441710 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922952 4.658530 2.638076 0.000000 10 H 3.393717 5.305086 4.573349 2.493094 0.000000 11 H 2.134104 4.573347 5.305088 4.305512 2.457969 12 H 1.090233 2.638073 4.658531 5.013050 4.305512 13 H 3.453710 1.081192 2.699924 4.926080 6.004529 14 H 4.221828 2.699915 1.081191 3.719246 5.562252 15 S 4.399898 3.581573 3.581477 4.854696 5.863003 16 O 4.753075 4.576052 4.577001 5.181367 5.775793 17 O 5.296083 3.829371 3.830270 5.676717 7.002812 18 H 2.703226 1.079984 4.020742 5.614244 5.937789 19 H 4.664381 4.020740 1.079981 2.439277 4.766571 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562256 3.719244 0.000000 14 H 6.004522 4.926070 2.081255 0.000000 15 S 5.863175 4.855070 3.531038 3.531090 0.000000 16 O 5.775328 5.180248 4.751324 4.752087 1.404938 17 O 7.002501 5.675892 3.394093 3.394935 1.406216 18 H 4.766568 2.439272 1.799489 3.722074 4.145783 19 H 5.937791 5.614243 3.722081 1.799491 4.145582 16 17 18 19 16 O 0.000000 17 O 2.631658 0.000000 18 H 5.032759 4.357141 0.000000 19 H 5.034195 4.358458 5.100622 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): 1.4294112 0.5755589 0.5508486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0319189065 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 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) = -0.131180576806E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108916 -0.000003391 -0.000132927 2 6 0.000109036 0.000003508 -0.000133156 3 6 0.000058215 -0.000004934 -0.000061951 4 6 0.000000624 0.000003119 0.000000124 5 6 0.000000593 -0.000003089 0.000000194 6 6 0.000058068 0.000004962 -0.000061793 7 6 0.000158472 0.000004452 -0.000189848 8 6 0.000159065 -0.000004423 -0.000190467 9 1 0.000005047 -0.000000529 -0.000005707 10 1 -0.000005401 -0.000000711 0.000002906 11 1 -0.000005406 0.000000713 0.000002912 12 1 0.000005026 0.000000528 -0.000005686 13 1 0.000017829 -0.000000075 -0.000018891 14 1 0.000017894 0.000000082 -0.000018946 15 16 -0.000307034 0.000003593 0.000532672 16 8 -0.000485574 -0.000002184 0.000254706 17 8 0.000078017 -0.000001622 0.000058994 18 1 0.000013269 0.000000310 -0.000016529 19 1 0.000013343 -0.000000310 -0.000016607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532672 RMS 0.000124755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012378297 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94712 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917476 -0.743814 -0.982032 2 6 0 0.917645 0.744148 -0.981920 3 6 0 1.953719 1.416377 -0.178780 4 6 0 2.869016 0.728983 0.530682 5 6 0 2.868898 -0.729324 0.530511 6 6 0 1.953471 -1.416401 -0.179089 7 6 0 0.021946 -1.470041 -1.671852 8 6 0 0.022353 1.470681 -1.671728 9 1 0 1.943285 2.506502 -0.189621 10 1 0 3.633727 1.228675 1.123815 11 1 0 3.633541 -1.229281 1.123509 12 1 0 1.942852 -2.506523 -0.190179 13 1 0 -0.760290 -1.039961 -2.281865 14 1 0 -0.759902 1.040862 -2.281896 15 16 0 -2.095620 0.000643 0.843568 16 8 0 -1.916140 -0.001207 2.237051 17 8 0 -3.149832 -0.000592 -0.087103 18 1 0 0.013674 -2.549926 -1.682481 19 1 0 0.014331 2.550568 -1.682199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473219 0.000000 4 C 2.875056 2.469017 1.346705 0.000000 5 C 2.469018 2.875058 2.438171 1.458307 0.000000 6 C 1.473220 2.526944 2.832777 2.438169 1.346705 7 C 1.343588 2.486145 3.780532 4.218136 3.674807 8 C 2.486145 1.343589 2.441724 3.674808 4.218139 9 H 3.499251 2.187594 1.090230 2.129646 3.441790 10 H 3.962743 3.470733 2.134107 1.089166 2.184201 11 H 3.470733 3.962744 3.393709 2.184202 1.089165 12 H 2.187595 3.499253 3.922932 3.441791 2.129647 13 H 2.142934 2.772791 4.221659 4.920513 4.601843 14 H 2.772780 2.142928 3.453672 4.601838 4.920506 15 S 3.600802 3.600690 4.409835 5.027523 5.027653 16 O 4.352395 4.352892 4.777195 5.132504 5.132157 17 O 4.230398 4.230804 5.297399 6.094298 6.094064 18 H 2.137645 3.486958 4.664381 4.878761 4.045273 19 H 3.486956 2.137643 2.703310 4.045275 4.878763 6 7 8 9 10 6 C 0.000000 7 C 2.441722 0.000000 8 C 3.780533 2.940722 0.000000 9 H 3.922930 4.658481 2.638095 0.000000 10 H 3.393707 5.305072 4.573363 2.493101 0.000000 11 H 2.134106 4.573360 5.305074 4.305502 2.457956 12 H 1.090231 2.638092 4.658482 5.013026 4.305502 13 H 3.453675 1.081192 2.699653 4.925871 6.004394 14 H 4.221650 2.699643 1.081191 3.719266 5.562204 15 S 4.410099 3.601990 3.601879 4.864110 5.866176 16 O 4.776442 4.603604 4.604646 5.203125 5.792489 17 O 5.296855 3.838083 3.839067 5.677664 6.999578 18 H 2.703309 1.079970 4.020632 5.614223 5.937837 19 H 4.664380 4.020629 1.079967 2.439384 4.766670 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562208 3.719264 0.000000 14 H 6.004387 4.925860 2.080823 0.000000 15 S 5.866375 4.864542 3.554475 3.554535 0.000000 16 O 5.791986 5.201911 4.778661 4.779505 1.404995 17 O 6.999243 5.676772 3.406931 3.407859 1.406241 18 H 4.766667 2.439380 1.799521 3.721758 4.163586 19 H 5.937839 5.614222 3.721765 1.799523 4.163353 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 5.057953 4.364872 0.000000 19 H 5.059526 4.366311 5.100494 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): 1.4233201 0.5735513 0.5481011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7837728754 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 0.000049 0.000000 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) = -0.131709300020E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101791 -0.000003193 -0.000123476 2 6 0.000101930 0.000003314 -0.000123742 3 6 0.000055549 -0.000004637 -0.000059008 4 6 0.000002640 0.000002946 -0.000002761 5 6 0.000002602 -0.000002913 -0.000002688 6 6 0.000055389 0.000004665 -0.000058836 7 6 0.000147165 0.000004136 -0.000175036 8 6 0.000147797 -0.000004114 -0.000175687 9 1 0.000004806 -0.000000496 -0.000005415 10 1 -0.000004807 -0.000000666 0.000002343 11 1 -0.000004809 0.000000668 0.000002348 12 1 0.000004783 0.000000497 -0.000005394 13 1 0.000016539 -0.000000094 -0.000017348 14 1 0.000016608 0.000000099 -0.000017407 15 16 -0.000291115 0.000003794 0.000504661 16 8 -0.000465999 -0.000002303 0.000233166 17 8 0.000084426 -0.000001703 0.000054820 18 1 0.000012314 0.000000289 -0.000015228 19 1 0.000012392 -0.000000289 -0.000015311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504661 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013661110 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19142 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922697 -0.743799 -0.988300 2 6 0 0.922877 0.744136 -0.988200 3 6 0 1.956491 1.416368 -0.181892 4 6 0 2.869420 0.728983 0.530625 5 6 0 2.869299 -0.729322 0.530457 6 6 0 1.956234 -1.416390 -0.182192 7 6 0 0.029291 -1.469993 -1.680884 8 6 0 0.029730 1.470638 -1.680798 9 1 0 1.946243 2.506491 -0.192973 10 1 0 3.632248 1.228669 1.126171 11 1 0 3.632059 -1.229274 1.125867 12 1 0 1.945796 -2.506510 -0.193516 13 1 0 -0.751329 -1.039752 -2.292851 14 1 0 -0.750905 1.040656 -2.292926 15 16 0 -2.100860 0.000722 0.852897 16 8 0 -1.933844 -0.001304 2.247985 17 8 0 -3.147546 -0.000662 -0.086267 18 1 0 0.021048 -2.549864 -1.691696 19 1 0 0.021752 2.550509 -1.691472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875056 2.469026 1.346707 0.000000 5 C 2.469026 2.875058 2.438165 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438163 1.346706 7 C 1.343579 2.486097 3.780497 4.218127 3.674815 8 C 2.486096 1.343580 2.441735 3.674817 4.218131 9 H 3.499225 2.187592 1.090227 2.129645 3.441784 10 H 3.962737 3.470739 2.134109 1.089160 2.184192 11 H 3.470739 3.962739 3.393698 2.184194 1.089159 12 H 2.187593 3.499227 3.922910 3.441784 2.129646 13 H 2.142850 2.772605 4.221488 4.920392 4.601781 14 H 2.772594 2.142843 3.453638 4.601775 4.920385 15 S 3.617488 3.617360 4.420062 5.033678 5.033828 16 O 4.380031 4.380574 4.800917 5.153056 5.152679 17 O 4.234714 4.235157 5.297954 6.092357 6.092103 18 H 2.137663 3.486924 4.664380 4.878807 4.045351 19 H 3.486921 2.137662 2.703390 4.045353 4.878810 6 7 8 9 10 6 C 0.000000 7 C 2.441733 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922909 4.658434 2.638112 0.000000 10 H 3.393696 5.305057 4.573375 2.493108 0.000000 11 H 2.134109 4.573373 5.305061 4.305492 2.457943 12 H 1.090229 2.638109 4.658435 5.013002 4.305492 13 H 3.453641 1.081193 2.699392 4.925670 6.004265 14 H 4.221478 2.699382 1.081192 3.719285 5.562158 15 S 4.420366 3.622236 3.622110 4.873579 5.869503 16 O 4.800097 4.631086 4.632232 5.225169 5.809706 17 O 5.297363 3.846301 3.847380 5.678370 6.996204 18 H 2.703388 1.079956 4.020525 5.614202 5.937882 19 H 4.664379 4.020523 1.079953 2.439488 4.766766 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562162 3.719283 0.000000 14 H 6.004257 4.925658 2.080409 0.000000 15 S 5.869733 4.874076 3.577647 3.577716 0.000000 16 O 5.809160 5.223848 4.805821 4.806756 1.405052 17 O 6.995842 5.677403 3.419148 3.420172 1.406266 18 H 4.766762 2.439482 1.799553 3.721454 4.181260 19 H 5.937885 5.614201 3.721463 1.799555 4.180994 16 17 18 19 16 O 0.000000 17 O 2.630934 0.000000 18 H 5.083094 4.372164 0.000000 19 H 5.084823 4.373740 5.100372 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): 1.4174520 0.5715230 0.5453750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5391724435 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 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) = -0.132206589656E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 0.000094786 -0.000002984 -0.000114198 2 6 0.000094926 0.000003103 -0.000114481 3 6 0.000052916 -0.000004317 -0.000056076 4 6 0.000004703 0.000002750 -0.000005501 5 6 0.000004661 -0.000002712 -0.000005424 6 6 0.000052740 0.000004347 -0.000055891 7 6 0.000135973 0.000003808 -0.000160524 8 6 0.000136655 -0.000003789 -0.000161218 9 1 0.000004572 -0.000000463 -0.000005129 10 1 -0.000004204 -0.000000618 0.000001808 11 1 -0.000004206 0.000000620 0.000001816 12 1 0.000004547 0.000000465 -0.000005106 13 1 0.000015250 -0.000000105 -0.000015847 14 1 0.000015324 0.000000108 -0.000015912 15 16 -0.000275714 0.000004010 0.000476968 16 8 -0.000446446 -0.000002436 0.000211628 17 8 0.000090690 -0.000001789 0.000051092 18 1 0.000011372 0.000000267 -0.000013958 19 1 0.000011456 -0.000000266 -0.000014046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476968 RMS 0.000111242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015174888 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43572 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927870 -0.743784 -0.994466 2 6 0 0.928061 0.744125 -0.994380 3 6 0 1.959307 1.416360 -0.185041 4 6 0 2.869952 0.728982 0.530402 5 6 0 2.869828 -0.729321 0.530238 6 6 0 1.959040 -1.416379 -0.185330 7 6 0 0.036506 -1.469948 -1.689691 8 6 0 0.036981 1.470597 -1.689649 9 1 0 1.949241 2.506480 -0.196356 10 1 0 3.630969 1.228662 1.128255 11 1 0 3.630777 -1.229267 1.127954 12 1 0 1.948778 -2.506497 -0.196881 13 1 0 -0.742563 -1.039551 -2.303527 14 1 0 -0.742096 1.040460 -2.303652 15 16 0 -2.106090 0.000812 0.862246 16 8 0 -1.951884 -0.001413 2.258864 17 8 0 -3.144927 -0.000742 -0.085629 18 1 0 0.028288 -2.549803 -1.700675 19 1 0 0.029046 2.550452 -1.700515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526906 1.473227 0.000000 4 C 2.875056 2.469035 1.346708 0.000000 5 C 2.469035 2.875059 2.438159 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438157 1.346708 7 C 1.343570 2.486050 3.780464 4.218119 3.674824 8 C 2.486050 1.343571 2.441746 3.674826 4.218123 9 H 3.499200 2.187589 1.090225 2.129644 3.441777 10 H 3.962731 3.470745 2.134112 1.089153 2.184184 11 H 3.470745 3.962733 3.393687 2.184185 1.089153 12 H 2.187590 3.499201 3.922889 3.441777 2.129646 13 H 2.142770 2.772427 4.221324 4.920277 4.601721 14 H 2.772414 2.142763 3.453606 4.601715 4.920270 15 S 3.634104 3.633957 4.430354 5.039975 5.040147 16 O 4.407749 4.408345 4.824953 5.174086 5.173674 17 O 4.238605 4.239090 5.298232 6.090219 6.089943 18 H 2.137682 3.486891 4.664379 4.878852 4.045427 19 H 3.486888 2.137680 2.703467 4.045429 4.878854 6 7 8 9 10 6 C 0.000000 7 C 2.441743 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922887 4.658389 2.638128 0.000000 10 H 3.393685 5.305043 4.573387 2.493115 0.000000 11 H 2.134111 4.573384 5.305047 4.305481 2.457930 12 H 1.090227 2.638125 4.658390 5.012977 4.305481 13 H 3.453609 1.081195 2.699144 4.925476 6.004140 14 H 4.221313 2.699132 1.081193 3.719302 5.562114 15 S 4.430703 3.642284 3.642140 4.883105 5.873008 16 O 4.824059 4.658474 4.659737 5.247515 5.827488 17 O 5.297589 3.853972 3.855159 5.678818 6.992691 18 H 2.703465 1.079943 4.020424 5.614182 5.937925 19 H 4.664378 4.020422 1.079940 2.439586 4.766857 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 H 5.562118 3.719301 0.000000 14 H 6.004132 4.925463 2.080011 0.000000 15 S 5.873273 4.883677 3.600511 3.600591 0.000000 16 O 5.826893 5.246074 4.832763 4.833802 1.405107 17 O 6.992298 5.677765 3.430678 3.431811 1.406291 18 H 4.766852 2.439580 1.799584 3.721164 4.198782 19 H 5.937928 5.614181 3.721173 1.799587 4.198478 16 17 18 19 16 O 0.000000 17 O 2.630590 0.000000 18 H 5.108163 4.378971 0.000000 19 H 5.110067 4.380702 5.100256 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): 1.4118166 0.5694738 0.5426713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2983227574 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 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) = -0.132673095053E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-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 0.000087910 -0.000002750 -0.000105104 2 6 0.000088066 0.000002880 -0.000105411 3 6 0.000050340 -0.000003977 -0.000053188 4 6 0.000006800 0.000002533 -0.000008084 5 6 0.000006758 -0.000002492 -0.000007999 6 6 0.000050151 0.000004006 -0.000052986 7 6 0.000124947 0.000003466 -0.000146368 8 6 0.000125676 -0.000003455 -0.000147108 9 1 0.000004343 -0.000000428 -0.000004846 10 1 -0.000003593 -0.000000566 0.000001308 11 1 -0.000003595 0.000000569 0.000001315 12 1 0.000004316 0.000000430 -0.000004820 13 1 0.000013967 -0.000000111 -0.000014392 14 1 0.000014046 0.000000114 -0.000014460 15 16 -0.000260904 0.000004236 0.000449668 16 8 -0.000426984 -0.000002577 0.000190127 17 8 0.000096772 -0.000001877 0.000047882 18 1 0.000010447 0.000000243 -0.000012720 19 1 0.000010537 -0.000000244 -0.000012815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449668 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016964266 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68001 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932985 -0.743769 -1.000516 2 6 0 0.933189 0.744114 -1.000446 3 6 0 1.962172 1.416352 -0.188228 4 6 0 2.870630 0.728982 0.530001 5 6 0 2.870502 -0.729319 0.529841 6 6 0 1.961894 -1.416369 -0.188503 7 6 0 0.043572 -1.469905 -1.698250 8 6 0 0.044089 1.470558 -1.698257 9 1 0 1.952285 2.506469 -0.199770 10 1 0 3.629918 1.228656 1.130042 11 1 0 3.629721 -1.229260 1.129746 12 1 0 1.951804 -2.506483 -0.200275 13 1 0 -0.734019 -1.039359 -2.313856 14 1 0 -0.733504 1.040271 -2.314039 15 16 0 -2.111307 0.000913 0.871610 16 8 0 -1.970284 -0.001537 2.269675 17 8 0 -3.141950 -0.000831 -0.085205 18 1 0 0.035376 -2.549746 -1.709393 19 1 0 0.036195 2.550399 -1.709308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875056 2.469043 1.346709 0.000000 5 C 2.469044 2.875059 2.438153 1.458301 0.000000 6 C 1.473231 2.526889 2.832721 2.438151 1.346709 7 C 1.343562 2.486006 3.780432 4.218111 3.674832 8 C 2.486006 1.343563 2.441755 3.674834 4.218115 9 H 3.499174 2.187587 1.090223 2.129644 3.441770 10 H 3.962725 3.470750 2.134114 1.089147 2.184175 11 H 3.470750 3.962727 3.393676 2.184176 1.089147 12 H 2.187588 3.499176 3.922867 3.441770 2.129645 13 H 2.142693 2.772256 4.221167 4.920167 4.601664 14 H 2.772242 2.142686 3.453575 4.601657 4.920159 15 S 3.650633 3.650466 4.440715 5.046432 5.046629 16 O 4.435541 4.436197 4.849320 5.195630 5.195180 17 O 4.242033 4.242566 5.298215 6.087875 6.087574 18 H 2.137700 3.486859 4.664377 4.878894 4.045499 19 H 3.486856 2.137697 2.703541 4.045502 4.878897 6 7 8 9 10 6 C 0.000000 7 C 2.441753 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922866 4.658345 2.638141 0.000000 10 H 3.393674 5.305029 4.573397 2.493122 0.000000 11 H 2.134113 4.573394 5.305033 4.305471 2.457916 12 H 1.090225 2.638138 4.658346 5.012952 4.305470 13 H 3.453578 1.081198 2.698906 4.925290 6.004021 14 H 4.221155 2.698894 1.081196 3.719319 5.562071 15 S 4.441114 3.662102 3.661940 4.892693 5.876717 16 O 4.848341 4.685738 4.687136 5.270180 5.845887 17 O 5.297512 3.861042 3.862352 5.678988 6.989038 18 H 2.703538 1.079930 4.020329 5.614162 5.937966 19 H 4.664376 4.020326 1.079926 2.439679 4.766944 11 12 13 14 15 11 H 0.000000 12 H 2.493123 0.000000 13 H 5.562075 3.719317 0.000000 14 H 6.004012 4.925276 2.079630 0.000000 15 S 5.877020 4.893347 3.623021 3.623115 0.000000 16 O 5.845237 5.268603 4.859442 4.860599 1.405162 17 O 6.988610 5.677839 3.441447 3.442703 1.406315 18 H 4.766939 2.439673 1.799615 3.720886 4.216122 19 H 5.937969 5.614160 3.720896 1.799618 4.215777 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 5.133130 4.385243 0.000000 19 H 5.135235 4.387150 5.100145 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): 1.4064256 0.5674032 0.5399915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0614572492 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133109585843E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-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 0.000081191 -0.000002502 -0.000096226 2 6 0.000081357 0.000002639 -0.000096556 3 6 0.000047842 -0.000003615 -0.000050341 4 6 0.000008926 0.000002308 -0.000010508 5 6 0.000008880 -0.000002264 -0.000010414 6 6 0.000047638 0.000003646 -0.000050122 7 6 0.000114133 0.000003115 -0.000132612 8 6 0.000114918 -0.000003111 -0.000133405 9 1 0.000004124 -0.000000391 -0.000004570 10 1 -0.000002976 -0.000000511 0.000000839 11 1 -0.000002979 0.000000515 0.000000848 12 1 0.000004095 0.000000392 -0.000004542 13 1 0.000012695 -0.000000111 -0.000012985 14 1 0.000012781 0.000000115 -0.000013057 15 16 -0.000246768 0.000004483 0.000422845 16 8 -0.000407676 -0.000002732 0.000168691 17 8 0.000102641 -0.000001972 0.000045253 18 1 0.000009540 0.000000218 -0.000011518 19 1 0.000009637 -0.000000220 -0.000011619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422845 RMS 0.000098376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019087936 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92431 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938034 -0.743754 -1.006436 2 6 0 0.938254 0.744103 -1.006385 3 6 0 1.965093 1.416344 -0.191454 4 6 0 2.871475 0.728982 0.529404 5 6 0 2.871342 -0.729317 0.529249 6 6 0 1.964802 -1.416358 -0.191714 7 6 0 0.050469 -1.469864 -1.706530 8 6 0 0.051034 1.470522 -1.706594 9 1 0 1.955381 2.506458 -0.203216 10 1 0 3.629124 1.228650 1.131506 11 1 0 3.628923 -1.229253 1.131214 12 1 0 1.954878 -2.506470 -0.203697 13 1 0 -0.725730 -1.039174 -2.323796 14 1 0 -0.725160 1.040091 -2.324045 15 16 0 -2.116512 0.001029 0.880983 16 8 0 -1.989064 -0.001679 2.280404 17 8 0 -3.138588 -0.000931 -0.085013 18 1 0 0.042290 -2.549691 -1.717822 19 1 0 0.043181 2.550349 -1.717822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526869 1.473234 0.000000 4 C 2.875056 2.469052 1.346711 0.000000 5 C 2.469052 2.875059 2.438147 1.458299 0.000000 6 C 1.473234 2.526871 2.832701 2.438145 1.346710 7 C 1.343554 2.485963 3.780401 4.218103 3.674839 8 C 2.485963 1.343555 2.441764 3.674841 4.218108 9 H 3.499148 2.187584 1.090221 2.129644 3.441763 10 H 3.962718 3.470755 2.134116 1.089140 2.184166 11 H 3.470755 3.962721 3.393665 2.184167 1.089140 12 H 2.187585 3.499150 3.922846 3.441763 2.129645 13 H 2.142620 2.772092 4.221017 4.920062 4.601609 14 H 2.772077 2.142612 3.453545 4.601602 4.920053 15 S 3.667056 3.666867 4.451150 5.053072 5.053297 16 O 4.463395 4.464119 4.874036 5.217729 5.217236 17 O 4.244956 4.245544 5.297883 6.085321 6.084992 18 H 2.137717 3.486828 4.664376 4.878935 4.045569 19 H 3.486825 2.137715 2.703611 4.045571 4.878938 6 7 8 9 10 6 C 0.000000 7 C 2.441761 0.000000 8 C 3.780403 2.940386 0.000000 9 H 3.922844 4.658302 2.638153 0.000000 10 H 3.393662 5.305015 4.573406 2.493129 0.000000 11 H 2.134115 4.573403 5.305020 4.305460 2.457903 12 H 1.090223 2.638149 4.658303 5.012928 4.305459 13 H 3.453549 1.081202 2.698680 4.925112 6.003906 14 H 4.221003 2.698667 1.081200 3.719334 5.562030 15 S 4.451605 3.681651 3.681470 4.902344 5.880659 16 O 4.872960 4.712845 4.714396 5.293181 5.864956 17 O 5.297113 3.867450 3.868900 5.678864 6.985250 18 H 2.703609 1.079917 4.020239 5.614142 5.938005 19 H 4.664375 4.020235 1.079913 2.439768 4.767027 11 12 13 14 15 11 H 0.000000 12 H 2.493130 0.000000 13 H 5.562034 3.719333 0.000000 14 H 6.003897 4.925096 2.079266 0.000000 15 S 5.881006 4.903091 3.645120 3.645232 0.000000 16 O 5.864244 5.291448 4.885802 4.887094 1.405215 17 O 6.984782 5.677606 3.451374 3.452771 1.406339 18 H 4.767022 2.439761 1.799645 3.720621 4.233248 19 H 5.938008 5.614140 3.720632 1.799648 4.232858 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 5.157962 4.390926 0.000000 19 H 5.160298 4.393034 5.100040 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): 1.4012925 0.5653108 0.5373369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8288432514 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 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) = -0.133516947569E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.85D-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 0.000074666 -0.000002233 -0.000087596 2 6 0.000074836 0.000002377 -0.000087948 3 6 0.000045435 -0.000003233 -0.000047554 4 6 0.000011076 0.000002069 -0.000012770 5 6 0.000011026 -0.000002018 -0.000012664 6 6 0.000045210 0.000003264 -0.000047318 7 6 0.000103565 0.000002755 -0.000119293 8 6 0.000104415 -0.000002757 -0.000120144 9 1 0.000003913 -0.000000352 -0.000004298 10 1 -0.000002356 -0.000000454 0.000000407 11 1 -0.000002360 0.000000458 0.000000416 12 1 0.000003881 0.000000353 -0.000004268 13 1 0.000011439 -0.000000108 -0.000011630 14 1 0.000011533 0.000000110 -0.000011709 15 16 -0.000233394 0.000004745 0.000396582 16 8 -0.000388577 -0.000002901 0.000147342 17 8 0.000108275 -0.000002073 0.000043260 18 1 0.000008657 0.000000192 -0.000010354 19 1 0.000008760 -0.000000195 -0.000010462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396582 RMS 0.000092260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021611150 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16860 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943009 -0.743739 -1.012208 2 6 0 0.943247 0.744092 -1.012179 3 6 0 1.968078 1.416336 -0.194721 4 6 0 2.872508 0.728982 0.528594 5 6 0 2.872370 -0.729315 0.528446 6 6 0 1.967772 -1.416346 -0.194964 7 6 0 0.057173 -1.469826 -1.714499 8 6 0 0.057793 1.470489 -1.714630 9 1 0 1.958536 2.506447 -0.206697 10 1 0 3.628624 1.228643 1.132613 11 1 0 3.628417 -1.229246 1.132327 12 1 0 1.958009 -2.506456 -0.207150 13 1 0 -0.717734 -1.038998 -2.333298 14 1 0 -0.717099 1.039919 -2.333625 15 16 0 -2.121704 0.001161 0.890357 16 8 0 -2.008248 -0.001841 2.291033 17 8 0 -3.134815 -0.001046 -0.085070 18 1 0 0.049007 -2.549639 -1.725928 19 1 0 0.049980 2.550301 -1.726027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526851 1.473237 0.000000 4 C 2.875056 2.469060 1.346712 0.000000 5 C 2.469060 2.875060 2.438141 1.458296 0.000000 6 C 1.473237 2.526853 2.832682 2.438138 1.346712 7 C 1.343547 2.485923 3.780372 4.218096 3.674846 8 C 2.485923 1.343548 2.441771 3.674848 4.218101 9 H 3.499122 2.187581 1.090219 2.129643 3.441756 10 H 3.962711 3.470759 2.134117 1.089133 2.184156 11 H 3.470759 3.962715 3.393653 2.184158 1.089133 12 H 2.187581 3.499124 3.922824 3.441756 2.129645 13 H 2.142551 2.771935 4.220873 4.919961 4.601558 14 H 2.771919 2.142541 3.453517 4.601550 4.919952 15 S 3.683353 3.683139 4.461662 5.059916 5.060173 16 O 4.491295 4.492098 4.899119 5.240426 5.239882 17 O 4.247332 4.247982 5.297218 6.082553 6.082192 18 H 2.137735 3.486799 4.664374 4.878974 4.045635 19 H 3.486795 2.137732 2.703679 4.045638 4.878977 6 7 8 9 10 6 C 0.000000 7 C 2.441768 0.000000 8 C 3.780374 2.940315 0.000000 9 H 3.922822 4.658261 2.638162 0.000000 10 H 3.393650 5.305002 4.573414 2.493136 0.000000 11 H 2.134116 4.573410 5.305007 4.305449 2.457889 12 H 1.090221 2.638158 4.658262 5.012903 4.305448 13 H 3.453521 1.081206 2.698466 4.924940 6.003796 14 H 4.220858 2.698451 1.081204 3.719348 5.561990 15 S 4.462181 3.700889 3.700687 4.912061 5.884868 16 O 4.897932 4.739750 4.741478 5.316534 5.884756 17 O 5.296371 3.873131 3.874742 5.678428 6.981332 18 H 2.703676 1.079905 4.020154 5.614123 5.938041 19 H 4.664373 4.020150 1.079901 2.439852 4.767106 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 5.561995 3.719346 0.000000 14 H 6.003786 4.924923 2.078917 0.000000 15 S 5.885265 4.912913 3.666745 3.666877 0.000000 16 O 5.883971 5.314622 4.911778 4.913226 1.405267 17 O 6.980820 5.677045 3.460370 3.461930 1.406363 18 H 4.767100 2.439844 1.799674 3.720369 4.250119 19 H 5.938045 5.614121 3.720381 1.799677 4.249681 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.182620 4.395960 0.000000 19 H 5.185219 4.398299 5.099941 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): 1.3964332 0.5631962 0.5347093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6007883453 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-irc-che-pm6.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 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) = -0.133896176308E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-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 0.000068351 -0.000001948 -0.000079234 2 6 0.000068542 0.000002098 -0.000079617 3 6 0.000043124 -0.000002830 -0.000044841 4 6 0.000013242 0.000001814 -0.000014864 5 6 0.000013188 -0.000001760 -0.000014752 6 6 0.000042882 0.000002863 -0.000044582 7 6 0.000093287 0.000002390 -0.000106441 8 6 0.000094201 -0.000002395 -0.000107359 9 1 0.000003710 -0.000000310 -0.000004033 10 1 -0.000001736 -0.000000393 0.000000010 11 1 -0.000001740 0.000000398 0.000000020 12 1 0.000003676 0.000000311 -0.000004001 13 1 0.000010205 -0.000000099 -0.000010330 14 1 0.000010304 0.000000102 -0.000010414 15 16 -0.000220845 0.000005028 0.000370949 16 8 -0.000369746 -0.000003084 0.000126112 17 8 0.000113645 -0.000002183 0.000041960 18 1 0.000007799 0.000000167 -0.000009232 19 1 0.000007912 -0.000000170 -0.000009350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370949 RMS 0.000086394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024609835 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41289 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41289 2 -0.01735 -14.16860 3 -0.01731 -13.92431 4 -0.01727 -13.68001 5 -0.01722 -13.43572 6 -0.01717 -13.19142 7 -0.01712 -12.94712 8 -0.01706 -12.70282 9 -0.01700 -12.45852 10 -0.01694 -12.21422 11 -0.01688 -11.96991 12 -0.01681 -11.72561 13 -0.01673 -11.48131 14 -0.01666 -11.23700 15 -0.01658 -10.99270 16 -0.01650 -10.74839 17 -0.01641 -10.50409 18 -0.01632 -10.25978 19 -0.01623 -10.01548 20 -0.01614 -9.77117 21 -0.01604 -9.52687 22 -0.01593 -9.28256 23 -0.01583 -9.03826 24 -0.01572 -8.79395 25 -0.01560 -8.54965 26 -0.01549 -8.30534 27 -0.01536 -8.06104 28 -0.01523 -7.81674 29 -0.01510 -7.57244 30 -0.01495 -7.32813 31 -0.01480 -7.08383 32 -0.01464 -6.83953 33 -0.01447 -6.59523 34 -0.01429 -6.35092 35 -0.01409 -6.10662 36 -0.01388 -5.86232 37 -0.01366 -5.61801 38 -0.01341 -5.37371 39 -0.01315 -5.12942 40 -0.01286 -4.88512 41 -0.01255 -4.64084 42 -0.01221 -4.39657 43 -0.01184 -4.15230 44 -0.01143 -3.90805 45 -0.01098 -3.66380 46 -0.01049 -3.41955 47 -0.00995 -3.17531 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44258 51 -0.00718 -2.19833 52 -0.00634 -1.95407 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00340 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22129 66 -0.01536 1.46557 67 -0.02077 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19839 70 -0.03853 2.44266 71 -0.04448 2.68693 72 -0.05024 2.93120 73 -0.05571 3.17547 74 -0.06082 3.41973 75 -0.06549 3.66397 76 -0.06964 3.90817 77 -0.07325 4.15231 78 -0.07631 4.39633 79 -0.07884 4.64020 80 -0.08093 4.88397 81 -0.08268 5.12781 82 -0.08415 5.37179 83 -0.08541 5.61584 84 -0.08648 5.85988 85 -0.08741 6.10386 86 -0.08823 6.34781 87 -0.08896 6.59178 88 -0.08963 6.83583 89 -0.09027 7.07996 90 -0.09087 7.32417 91 -0.09146 7.56842 92 -0.09202 7.81270 93 -0.09257 8.05699 94 -0.09311 8.30129 95 -0.09363 8.54559 96 -0.09413 8.78989 97 -0.09462 9.03419 98 -0.09510 9.27849 99 -0.09557 9.52280 100 -0.09602 9.76710 101 -0.09645 10.01140 102 -0.09688 10.25571 103 -0.09729 10.50001 104 -0.09769 10.74431 105 -0.09808 10.98862 106 -0.09845 11.23292 107 -0.09881 11.47723 108 -0.09916 11.72153 109 -0.09950 11.96583 110 -0.09983 12.21014 111 -0.10015 12.45444 112 -0.10045 12.69875 113 -0.10075 12.94305 114 -0.10103 13.18736 115 -0.10131 13.43166 116 -0.10157 13.67596 117 -0.10182 13.92027 118 -0.10207 14.16457 119 -0.10230 14.40888 120 -0.10253 14.65318 121 -0.10274 14.89749 122 -0.10295 15.14179 123 -0.10315 15.38609 124 -0.10334 15.63040 125 -0.10352 15.87470 126 -0.10369 16.11900 127 -0.10385 16.36331 128 -0.10401 16.60761 129 -0.10415 16.85192 130 -0.10429 17.09622 131 -0.10443 17.34052 132 -0.10455 17.58483 133 -0.10467 17.82913 134 -0.10478 18.07344 135 -0.10488 18.31774 136 -0.10498 18.56204 137 -0.10507 18.80635 138 -0.10515 19.05065 139 -0.10523 19.29496 140 -0.10530 19.53926 141 -0.10536 19.78357 142 -0.10542 20.02788 143 -0.10547 20.27218 144 -0.10551 20.51649 145 -0.10555 20.76080 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943009 -0.743739 -1.012208 2 6 0 0.943247 0.744092 -1.012179 3 6 0 1.968078 1.416336 -0.194721 4 6 0 2.872508 0.728982 0.528594 5 6 0 2.872370 -0.729315 0.528446 6 6 0 1.967772 -1.416346 -0.194964 7 6 0 0.057173 -1.469826 -1.714499 8 6 0 0.057793 1.470489 -1.714630 9 1 0 1.958536 2.506447 -0.206697 10 1 0 3.628624 1.228643 1.132613 11 1 0 3.628417 -1.229246 1.132327 12 1 0 1.958009 -2.506456 -0.207150 13 1 0 -0.717734 -1.038998 -2.333298 14 1 0 -0.717099 1.039919 -2.333625 15 16 0 -2.121704 0.001161 0.890357 16 8 0 -2.008248 -0.001841 2.291033 17 8 0 -3.134815 -0.001046 -0.085070 18 1 0 0.049007 -2.549639 -1.725928 19 1 0 0.049980 2.550301 -1.726027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526851 1.473237 0.000000 4 C 2.875056 2.469060 1.346712 0.000000 5 C 2.469060 2.875060 2.438141 1.458296 0.000000 6 C 1.473237 2.526853 2.832682 2.438138 1.346712 7 C 1.343547 2.485923 3.780372 4.218096 3.674846 8 C 2.485923 1.343548 2.441771 3.674848 4.218101 9 H 3.499122 2.187581 1.090219 2.129643 3.441756 10 H 3.962711 3.470759 2.134117 1.089133 2.184156 11 H 3.470759 3.962715 3.393653 2.184158 1.089133 12 H 2.187581 3.499124 3.922824 3.441756 2.129645 13 H 2.142551 2.771935 4.220873 4.919961 4.601558 14 H 2.771919 2.142541 3.453517 4.601550 4.919952 15 S 3.683353 3.683139 4.461662 5.059916 5.060173 16 O 4.491295 4.492098 4.899119 5.240426 5.239882 17 O 4.247332 4.247982 5.297218 6.082553 6.082192 18 H 2.137735 3.486799 4.664374 4.878974 4.045635 19 H 3.486795 2.137732 2.703679 4.045638 4.878977 6 7 8 9 10 6 C 0.000000 7 C 2.441768 0.000000 8 C 3.780374 2.940315 0.000000 9 H 3.922822 4.658261 2.638162 0.000000 10 H 3.393650 5.305002 4.573414 2.493136 0.000000 11 H 2.134116 4.573410 5.305007 4.305449 2.457889 12 H 1.090221 2.638158 4.658262 5.012903 4.305448 13 H 3.453521 1.081206 2.698466 4.924940 6.003796 14 H 4.220858 2.698451 1.081204 3.719348 5.561990 15 S 4.462181 3.700889 3.700687 4.912061 5.884868 16 O 4.897932 4.739750 4.741478 5.316534 5.884756 17 O 5.296371 3.873131 3.874742 5.678428 6.981332 18 H 2.703676 1.079905 4.020154 5.614123 5.938041 19 H 4.664373 4.020150 1.079901 2.439852 4.767106 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 5.561995 3.719346 0.000000 14 H 6.003786 4.924923 2.078917 0.000000 15 S 5.885265 4.912913 3.666745 3.666877 0.000000 16 O 5.883971 5.314622 4.911778 4.913226 1.405267 17 O 6.980820 5.677045 3.460370 3.461930 1.406363 18 H 4.767100 2.439844 1.799674 3.720369 4.250119 19 H 5.938045 5.614121 3.720381 1.799677 4.249681 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.182620 4.395960 0.000000 19 H 5.185219 4.398299 5.099941 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): 1.3964332 0.5631962 0.5347093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00106 0.00952 0.39489 -0.29802 0.30598 2 1PX -0.00117 -0.00199 0.03836 0.14469 0.00077 3 1PY 0.00021 0.00093 0.04477 -0.01635 -0.20503 4 1PZ 0.00017 -0.00096 0.03216 0.11370 0.00188 5 2 C 1S 0.00106 0.00952 0.39490 -0.29804 -0.30596 6 1PX -0.00116 -0.00199 0.03834 0.14468 -0.00084 7 1PY -0.00021 -0.00093 -0.04478 0.01629 -0.20503 8 1PZ 0.00017 -0.00096 0.03216 0.11372 -0.00188 9 3 C 1S 0.00001 0.00421 0.34880 0.14056 -0.37625 10 1PX -0.00024 -0.00097 -0.00422 0.14033 0.03198 11 1PY -0.00002 -0.00139 -0.11781 -0.05647 0.00120 12 1PZ -0.00003 -0.00083 -0.00275 0.11196 0.02498 13 4 C 1S -0.00012 0.00279 0.33119 0.37184 -0.17152 14 1PX -0.00002 -0.00105 -0.09027 -0.02342 0.06563 15 1PY 0.00000 -0.00039 -0.04641 -0.06095 -0.11824 16 1PZ 0.00002 -0.00090 -0.07200 -0.01876 0.05238 17 5 C 1S -0.00012 0.00279 0.33118 0.37183 0.17153 18 1PX -0.00002 -0.00105 -0.09027 -0.02341 -0.06567 19 1PY 0.00000 0.00040 0.04645 0.06096 -0.11821 20 1PZ 0.00002 -0.00090 -0.07199 -0.01875 -0.05240 21 6 C 1S 0.00002 0.00421 0.34879 0.14056 0.37626 22 1PX -0.00024 -0.00097 -0.00420 0.14034 -0.03199 23 1PY 0.00002 0.00139 0.11781 0.05642 0.00122 24 1PZ -0.00003 -0.00083 -0.00273 0.11196 -0.02497 25 7 C 1S 0.00154 0.00853 0.19150 -0.33305 0.30887 26 1PX -0.00075 -0.00003 0.06945 -0.05132 0.08717 27 1PY 0.00067 0.00273 0.06280 -0.08564 0.00882 28 1PZ 0.00065 0.00155 0.05568 -0.04144 0.06986 29 8 C 1S 0.00153 0.00853 0.19151 -0.33307 -0.30886 30 1PX -0.00075 -0.00003 0.06942 -0.05128 -0.08715 31 1PY -0.00067 -0.00273 -0.06283 0.08566 0.00885 32 1PZ 0.00064 0.00155 0.05569 -0.04146 -0.06988 33 9 H 1S 0.00005 0.00141 0.10908 0.03294 -0.17366 34 10 H 1S -0.00005 0.00069 0.09722 0.14311 -0.06869 35 11 H 1S -0.00005 0.00069 0.09721 0.14310 0.06869 36 12 H 1S 0.00005 0.00141 0.10907 0.03294 0.17366 37 13 H 1S 0.00166 0.00538 0.06855 -0.14796 0.09078 38 14 H 1S 0.00165 0.00538 0.06855 -0.14797 -0.09078 39 15 S 1S 0.63470 0.00557 0.00208 -0.00333 -0.00001 40 1PX -0.18382 -0.21338 0.00954 -0.01006 0.00000 41 1PY -0.00108 0.00014 0.00000 0.00000 -0.00305 42 1PZ 0.09200 -0.44682 0.00462 0.00058 0.00000 43 1D 0 0.08982 -0.05038 0.00080 -0.00050 0.00000 44 1D+1 0.07485 0.04883 -0.00124 0.00123 0.00000 45 1D-1 -0.00013 0.00037 -0.00001 0.00000 0.00012 46 1D+2 0.03126 0.02973 -0.00059 0.00055 0.00000 47 1D-2 0.00010 0.00015 0.00000 0.00000 -0.00008 48 16 O 1S 0.45519 -0.58095 0.00928 -0.00462 -0.00001 49 1PX -0.05031 -0.00381 0.00127 -0.00181 0.00000 50 1PY 0.00041 -0.00046 0.00001 0.00000 -0.00074 51 1PZ -0.25629 0.17746 -0.00305 0.00168 0.00000 52 17 O 1S 0.44518 0.58843 -0.01267 0.01083 0.00000 53 1PX 0.16419 0.14300 -0.00144 -0.00081 0.00000 54 1PY 0.00025 0.00037 -0.00001 0.00001 -0.00102 55 1PZ 0.19919 0.11299 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0.00597 21 22 23 24 25 O O O O O Eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 1 1 C 1S -0.06504 -0.06449 0.00130 -0.00031 0.02189 2 1PX 0.00906 -0.22681 0.00599 -0.00132 -0.09740 3 1PY -0.17709 0.01316 0.00008 0.01286 0.36798 4 1PZ 0.01981 -0.18031 0.00282 -0.00284 -0.07475 5 2 C 1S -0.06504 0.06449 -0.00131 -0.00032 0.02191 6 1PX 0.00915 0.22682 -0.00599 -0.00134 -0.09755 7 1PY 0.17710 0.01312 -0.00002 -0.01286 -0.36795 8 1PZ 0.01988 0.18030 -0.00284 -0.00285 -0.07467 9 3 C 1S 0.07044 0.02181 -0.00088 0.00030 -0.02875 10 1PX -0.16261 -0.26655 0.00525 -0.00245 0.08854 11 1PY 0.16262 -0.04745 0.00117 0.01247 0.29227 12 1PZ -0.11784 -0.21237 0.00541 0.00503 0.07059 13 4 C 1S 0.01529 0.02677 -0.00040 0.00055 0.01991 14 1PX 0.00467 0.23002 -0.00500 -0.00594 -0.04905 15 1PY -0.39167 -0.00707 0.00020 -0.01401 -0.28464 16 1PZ 0.01624 0.18386 -0.00337 0.00518 -0.03852 17 5 C 1S 0.01526 -0.02677 0.00041 0.00055 0.01990 18 1PX 0.00470 -0.22997 0.00496 -0.00592 -0.04898 19 1PY 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13 4 C 1S 1.10788 14 1PX 1.02368 15 1PY 0.99062 16 1PZ 1.01084 17 5 C 1S 1.10788 18 1PX 1.02369 19 1PY 0.99063 20 1PZ 1.01086 21 6 C 1S 1.11364 22 1PX 0.99160 23 1PY 1.07148 24 1PZ 0.99758 25 7 C 1S 1.12549 26 1PX 1.06550 27 1PY 1.12161 28 1PZ 1.05644 29 8 C 1S 1.12548 30 1PX 1.06555 31 1PY 1.12157 32 1PZ 1.05650 33 9 H 1S 0.84757 34 10 H 1S 0.85165 35 11 H 1S 0.85164 36 12 H 1S 0.84756 37 13 H 1S 0.83600 38 14 H 1S 0.83601 39 15 S 1S 1.90423 40 1PX 0.86367 41 1PY 0.75578 42 1PZ 0.79476 43 1D 0 0.22363 44 1D+1 0.19535 45 1D-1 0.07290 46 1D+2 0.02680 47 1D-2 0.01961 48 16 O 1S 1.86910 49 1PX 1.64579 50 1PY 1.57406 51 1PZ 1.47877 52 17 O 1S 1.86927 53 1PX 1.62727 54 1PY 1.57793 55 1PZ 1.50193 56 18 H 1S 0.84157 57 19 H 1S 0.84158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946393 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946318 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174362 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133006 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133059 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174294 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369046 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847569 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851646 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851638 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847563 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836008 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567729 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576387 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841566 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841578 Mulliken charges: 1 1 C 0.053607 2 C 0.053682 3 C -0.174362 4 C -0.133006 5 C -0.133059 6 C -0.174294 7 C -0.369046 8 C -0.369111 9 H 0.152431 10 H 0.148354 11 H 0.148362 12 H 0.152437 13 H 0.163999 14 H 0.163992 15 S 1.143274 16 O -0.567729 17 O -0.576387 18 H 0.158434 19 H 0.158422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053607 2 C 0.053682 3 C -0.021931 4 C 0.015348 5 C 0.015303 6 C -0.021857 7 C -0.046614 8 C -0.046696 15 S 1.143274 16 O -0.567729 17 O -0.576387 APT charges: 1 1 C 0.053607 2 C 0.053682 3 C -0.174362 4 C -0.133006 5 C -0.133059 6 C -0.174294 7 C -0.369046 8 C -0.369111 9 H 0.152431 10 H 0.148354 11 H 0.148362 12 H 0.152437 13 H 0.163999 14 H 0.163992 15 S 1.143274 16 O -0.567729 17 O -0.576387 18 H 0.158434 19 H 0.158422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053607 2 C 0.053682 3 C -0.021931 4 C 0.015348 5 C 0.015303 6 C -0.021857 7 C -0.046614 8 C -0.046696 15 S 1.143274 16 O -0.567729 17 O -0.576387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4967 Y= 0.0112 Z= -0.6502 Tot= 2.5801 N-N= 3.206007883453D+02 E-N=-5.697943171512D+02 KE=-3.403484207327D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895381 2 O -1.121864 -0.873058 3 O -1.094147 -1.101097 4 O -1.017180 -1.019968 5 O -0.994650 -1.002783 6 O -0.906932 -0.907956 7 O -0.840113 -0.851644 8 O -0.771721 -0.772041 9 O -0.737628 -0.582190 10 O -0.723754 -0.732246 11 O -0.632516 -0.623084 12 O -0.609733 -0.576158 13 O -0.596709 -0.609222 14 O -0.562326 -0.375240 15 O -0.547342 -0.372364 16 O -0.542492 -0.357017 17 O -0.531746 -0.524286 18 O -0.528217 -0.496879 19 O -0.510534 -0.527122 20 O -0.497531 -0.491150 21 O -0.490889 -0.487274 22 O -0.452402 -0.442528 23 O -0.442904 -0.264095 24 O -0.441917 -0.261695 25 O -0.430907 -0.438702 26 O -0.404430 -0.419052 27 O -0.403322 -0.415582 28 O -0.352844 -0.239521 29 O -0.323806 -0.358086 30 V -0.033125 -0.311497 31 V -0.016112 -0.111598 32 V 0.013975 -0.076657 33 V 0.033615 -0.272538 34 V 0.034334 -0.267730 35 V 0.089802 -0.236002 36 V 0.112315 0.002803 37 V 0.135372 -0.217724 38 V 0.138515 -0.212095 39 V 0.149485 -0.227468 40 V 0.163505 -0.195484 41 V 0.184975 -0.199272 42 V 0.192496 -0.205130 43 V 0.194110 -0.222466 44 V 0.207363 -0.208130 45 V 0.210345 -0.222041 46 V 0.213362 -0.238137 47 V 0.215395 -0.234771 48 V 0.218523 -0.238089 49 V 0.220342 -0.200917 50 V 0.222639 -0.219949 51 V 0.223674 -0.242326 52 V 0.235630 -0.243744 53 V 0.305938 -0.036798 54 V 0.313181 -0.113555 55 V 0.315887 -0.087410 56 V 0.328452 -0.090410 57 V 0.353980 -0.037955 Total kinetic energy from orbitals=-3.403484207327D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.160 0.012 70.631 51.864 -0.026 77.919 This type of calculation cannot be archived. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 7 minutes 45.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 22:28:39 2017.