Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9840. 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-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Chel etropic\SM_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65607 -0.72995 -0.64523 C 0.65604 0.72989 -0.64528 C 1.80163 1.41359 -0.05883 C 2.85283 0.72404 0.44642 C 2.85286 -0.72394 0.44646 C 1.80169 -1.41357 -0.05874 C -0.48514 -1.41326 -0.99075 C -0.48521 1.41312 -0.99084 H 1.78386 2.50334 -0.05904 H 3.71957 1.23191 0.86821 H 3.71962 -1.23175 0.8683 H 1.78397 -2.50332 -0.05887 H -1.17754 -1.09238 -1.76326 H -1.17757 1.09216 -1.76336 H -0.60164 2.46548 -0.75836 H -0.60153 -2.46561 -0.75819 S -1.81077 0. 0.37047 O -1.42191 0.00008 1.74028 O -3.12571 0.00001 -0.18054 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 0.656071 -0.729954 -0.645234 2 6 0 0.656041 0.729886 -0.645283 3 6 0 1.801625 1.413590 -0.058834 4 6 0 2.852831 0.724042 0.446415 5 6 0 2.852862 -0.723942 0.446464 6 6 0 1.801686 -1.413570 -0.058738 7 6 0 -0.485140 -1.413262 -0.990752 8 6 0 -0.485206 1.413121 -0.990844 9 1 0 1.783863 2.503337 -0.059035 10 1 0 3.719572 1.231910 0.868213 11 1 0 3.719624 -1.231745 0.868297 12 1 0 1.783970 -2.503317 -0.058865 13 1 0 -1.177540 -1.092380 -1.763261 14 1 0 -1.177573 1.092164 -1.763355 15 1 0 -0.601638 2.465480 -0.758358 16 1 0 -0.601532 -2.465609 -0.758190 17 16 0 -1.810773 0.000001 0.370468 18 8 0 -1.421914 0.000078 1.740275 19 8 0 -3.125710 0.000007 -0.180537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500188 1.457304 0.000000 4 C 2.851588 2.453105 1.354912 0.000000 5 C 2.453106 2.851587 2.435050 1.447984 0.000000 6 C 1.457306 2.500188 2.827160 2.435050 1.354912 7 C 1.374283 2.452494 3.753513 4.216108 3.699055 8 C 2.452495 1.374288 2.469461 3.699059 4.216111 9 H 3.474150 2.181925 1.089892 2.136367 3.437094 10 H 3.940110 3.453682 2.137977 1.089534 2.180462 11 H 3.453683 3.940109 3.396482 2.180463 1.089534 12 H 2.181926 3.474149 3.916947 3.437094 2.136367 13 H 2.177950 2.816478 4.249751 4.942261 4.611157 14 H 2.816480 2.177951 3.447365 4.611155 4.942261 15 H 3.435903 2.146352 2.715047 4.051844 4.853615 16 H 2.146351 3.435903 4.616541 4.853614 4.051843 17 S 2.765828 2.765801 3.902814 4.720085 4.720102 18 O 3.246786 3.246753 3.952975 4.524560 4.524584 19 O 3.879517 3.879478 5.127539 6.054771 6.054796 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753516 2.826383 0.000000 9 H 3.916948 4.621279 2.684309 0.000000 10 H 3.396482 5.303988 4.600988 2.494651 0.000000 11 H 2.137976 4.600984 5.303991 4.307894 2.463655 12 H 1.089891 2.684305 4.621280 5.006654 4.307894 13 H 3.447368 1.085888 2.711732 4.960189 6.025669 14 H 4.249754 2.711741 1.085891 3.696785 5.561179 15 H 4.616542 3.887444 1.084004 2.486182 4.779151 16 H 2.715046 1.084005 3.887442 5.556019 5.915131 17 S 3.902853 2.368023 2.367954 4.401428 5.687712 18 O 3.953030 3.214589 3.214518 4.447564 5.358431 19 O 5.127598 3.102642 3.102539 5.512289 7.033871 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561181 3.696789 0.000000 14 H 6.025669 4.960192 2.184544 0.000000 15 H 5.915132 5.556020 3.741639 1.796585 0.000000 16 H 4.779149 2.486181 1.796583 3.741648 4.931089 17 S 5.687734 4.401489 2.479330 2.479307 2.968980 18 O 5.358465 4.447649 3.678036 3.678013 3.604751 19 O 7.033908 5.512385 2.737461 2.737400 3.575384 16 17 18 19 16 H 0.000000 17 S 2.969068 0.000000 18 O 3.604853 1.423932 0.000000 19 O 3.575531 1.425716 2.567575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052972 0.7011186 0.6546358 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239794513728 -1.379413149604 -1.219315551626 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 1.239737821944 1.379284648227 -1.219408148207 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 3.404577844160 2.671297964186 -0.111180147302 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 5.391069293406 1.368241088707 0.843602091612 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 5.391127874916 -1.368052116093 0.843694688193 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 3.404693117454 -2.671260169663 -0.110998733593 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 -0.916781736108 -2.670678134014 -1.872249945609 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 -0.916906458033 2.670411682629 -1.872423800413 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 3.371012528588 4.730621348320 -0.111559982255 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 7.028972411550 2.327972520363 1.640684795011 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 7.029070677309 -2.327660715551 1.640843532006 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 3.371214729284 -4.730583553797 -0.111238728812 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 -2.225228110518 -2.064299033042 -3.332080390798 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 -2.225290471481 2.063890852197 -3.332258025055 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 H15 Shell 15 S 6 bf 39 - 39 -1.136931051137 4.659081986107 -1.433088930683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.136730740167 -4.659325760778 -1.432771456693 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.421865058824 0.000001889726 0.700083060998 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 O18 Shell 18 SP 6 bf 50 - 53 -2.687028044516 0.000147398638 3.288643145908 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 O19 Shell 19 SP 6 bf 54 - 57 -5.906735870822 0.000013228083 -0.341165486853 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7119417105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173806833E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=8.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.32D-08 Max=1.59D-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 -- -1.17909 -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 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 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 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41304 -0.05957 -0.25025 -0.30073 2 1PX -0.02543 0.02945 -0.00346 0.18557 -0.00027 3 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06584 -0.01899 5 2 C 1S 0.06067 0.41304 -0.05957 -0.25025 0.30073 6 1PX -0.02543 0.02945 -0.00346 0.18557 0.00026 7 1PY -0.01004 -0.06035 0.00581 0.02708 0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 0.01897 9 3 C 1S 0.01806 0.32673 -0.04898 0.17465 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY -0.00713 -0.11650 0.01663 -0.06354 -0.00332 12 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04780 0.38778 0.17280 14 1PX -0.00569 -0.09897 0.01416 -0.03797 -0.07633 15 1PY -0.00162 -0.04477 0.00723 -0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04780 0.38778 -0.17280 18 1PX -0.00569 -0.09897 0.01416 -0.03797 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03666 21 6 C 1S 0.01806 0.32673 -0.04898 0.17465 -0.38235 22 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 23 1PY 0.00713 0.11650 -0.01663 0.06356 -0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06749 0.19937 -0.05040 -0.31640 -0.30271 26 1PX -0.00850 0.08853 0.00022 -0.05477 -0.09978 27 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06750 0.19937 -0.05041 -0.31640 0.30271 30 1PX -0.00850 0.08853 0.00022 -0.05477 0.09978 31 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 32 1PZ 0.01849 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01538 0.04585 0.17473 34 10 H 1S 0.00150 0.08381 -0.01416 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01416 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01538 0.04585 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 H 1S 0.02309 0.06507 -0.01686 -0.10629 0.14077 40 16 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 41 17 S 1S 0.63389 -0.02778 -0.00743 -0.02250 0.00000 42 1PX -0.15142 0.12075 0.30233 -0.09626 0.00000 43 1PY 0.00002 0.00000 0.00001 0.00000 0.04854 44 1PZ 0.14319 0.00137 0.36667 0.07497 -0.00001 45 1D 0 0.04154 0.00557 0.07700 0.00422 0.00000 46 1D+1 0.07306 -0.01519 -0.00931 0.01605 0.00000 47 1D-1 0.00001 0.00000 0.00001 0.00000 -0.00366 48 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00448 50 18 O 1S 0.44563 0.02134 0.58786 0.06687 0.00000 51 1PX -0.09693 0.01912 -0.02874 -0.02637 0.00000 52 1PY -0.00001 0.00000 -0.00001 0.00000 0.01148 53 1PZ -0.24613 -0.00875 -0.18223 -0.00623 0.00000 54 19 O 1S 0.42850 -0.15832 -0.57016 0.08785 -0.00001 55 1PX 0.22782 -0.04862 -0.17944 0.00867 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 57 1PZ 0.12376 -0.03187 -0.04358 0.03046 0.00000 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 0.13120 -0.19806 -0.20640 0.21133 -0.02958 2 1PX -0.15858 -0.21370 0.04184 0.13358 0.03352 3 1PY -0.08667 -0.07074 -0.31043 -0.12603 0.04756 4 1PZ -0.05865 -0.08260 0.03365 0.06276 0.05926 5 2 C 1S -0.13119 -0.19807 -0.20640 -0.21134 -0.02952 6 1PX 0.15858 -0.21370 0.04183 -0.13356 0.03357 7 1PY -0.08666 0.07072 0.31044 -0.12605 -0.04752 8 1PZ 0.05865 -0.08261 0.03363 -0.06273 0.05929 9 3 C 1S 0.28201 -0.18681 0.29078 -0.12657 0.03966 10 1PX 0.16703 0.14968 0.01807 0.26165 0.01082 11 1PY -0.01298 0.01754 0.19787 -0.01172 -0.01227 12 1PZ 0.07693 0.07986 0.01353 0.13105 0.01554 13 4 C 1S 0.28037 0.29489 -0.10219 0.24443 -0.03388 14 1PX -0.06408 0.15314 -0.10914 0.06755 -0.05678 15 1PY 0.18573 -0.11616 0.20261 0.15085 0.03122 16 1PZ -0.03184 0.07639 -0.05056 0.03385 -0.02282 17 5 C 1S -0.28037 0.29489 -0.10219 -0.24445 -0.03380 18 1PX 0.06407 0.15314 -0.10913 -0.06758 -0.05675 19 1PY 0.18573 0.11617 -0.20262 0.15084 -0.03128 20 1PZ 0.03183 0.07638 -0.05055 -0.03386 -0.02281 21 6 C 1S -0.28201 -0.18682 0.29078 0.12659 0.03961 22 1PX -0.16703 0.14968 0.01808 -0.26165 0.01091 23 1PY -0.01299 -0.01753 -0.19786 -0.01174 0.01228 24 1PZ -0.07694 0.07986 0.01355 -0.13104 0.01558 25 7 C 1S 0.35979 0.28078 0.16838 -0.24341 -0.08828 26 1PX 0.03078 -0.10641 -0.06144 0.20055 -0.06998 27 1PY -0.00315 -0.01004 -0.17413 0.06883 0.05498 28 1PZ 0.00223 -0.04933 -0.01182 0.08763 0.04780 29 8 C 1S -0.35979 0.28078 0.16838 0.24338 -0.08837 30 1PX -0.03077 -0.10641 -0.06144 -0.20057 -0.06991 31 1PY -0.00315 0.01003 0.17413 0.06880 -0.05500 32 1PZ -0.00223 -0.04933 -0.01183 -0.08761 0.04784 33 9 H 1S 0.11676 -0.07304 0.24978 -0.06684 0.00925 34 10 H 1S 0.13797 0.18816 -0.05355 0.19400 -0.04001 35 11 H 1S -0.13797 0.18816 -0.05355 -0.19401 -0.03995 36 12 H 1S -0.11676 -0.07304 0.24978 0.06685 0.00923 37 13 H 1S 0.14828 0.19272 0.08304 -0.20664 -0.02084 38 14 H 1S -0.14828 0.19272 0.08304 0.20663 -0.02092 39 15 H 1S -0.16442 0.13489 0.18089 0.15848 -0.06273 40 16 H 1S 0.16442 0.13489 0.18089 -0.15851 -0.06267 41 17 S 1S 0.00000 0.09479 0.00699 0.00009 0.50447 42 1PX -0.00001 0.08008 -0.00408 0.00002 0.06770 43 1PY -0.06997 0.00000 0.00000 0.09162 -0.00002 44 1PZ 0.00001 -0.07203 -0.00409 -0.00002 -0.05751 45 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 46 1D+1 0.00000 -0.01224 -0.00061 0.00000 -0.00939 47 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 48 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 49 1D-2 -0.00545 0.00000 0.00000 0.00140 0.00000 50 18 O 1S 0.00000 -0.06139 0.00522 -0.00008 -0.49784 51 1PX 0.00000 0.01718 -0.00462 -0.00001 -0.05773 52 1PY -0.01826 0.00000 0.00000 0.03524 -0.00002 53 1PZ 0.00000 -0.02297 0.00206 -0.00005 -0.28197 54 19 O 1S 0.00001 -0.12086 -0.02815 -0.00009 -0.49636 55 1PX 0.00000 0.02792 0.00614 0.00005 0.26851 56 1PY -0.02048 0.00000 0.00000 0.04506 -0.00001 57 1PZ 0.00000 -0.02671 -0.00337 0.00001 0.09323 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 1 1 C 1S 0.09118 0.03619 -0.20624 -0.06033 -0.03524 2 1PX -0.15951 0.11666 0.15308 -0.21486 -0.01669 3 1PY -0.08588 -0.24197 0.08107 -0.06330 -0.00548 4 1PZ -0.04432 0.09973 0.06034 0.19804 -0.06009 5 2 C 1S 0.09118 0.03619 0.20624 -0.06030 0.03531 6 1PX -0.15951 0.11665 -0.15308 -0.21485 0.01693 7 1PY 0.08587 0.24198 0.08106 0.06329 -0.00556 8 1PZ -0.04433 0.09972 -0.06034 0.19809 0.05994 9 3 C 1S 0.01672 -0.07897 -0.18145 -0.00932 0.01525 10 1PX -0.04765 -0.24749 0.02733 0.03372 -0.01268 11 1PY 0.28503 -0.10196 -0.21384 -0.04464 -0.11432 12 1PZ -0.00995 -0.10539 0.01298 0.17775 0.01104 13 4 C 1S 0.03379 0.02859 0.19132 0.01653 0.00964 14 1PX 0.29621 0.09767 0.13513 -0.17977 -0.05596 15 1PY 0.14651 -0.28808 0.08707 -0.01955 -0.00555 16 1PZ 0.15054 0.05453 0.06542 0.03371 -0.02085 17 5 C 1S 0.03379 0.02859 -0.19132 0.01652 -0.00966 18 1PX 0.29622 0.09767 -0.13513 -0.17972 0.05617 19 1PY -0.14648 0.28809 0.08707 0.01954 -0.00557 20 1PZ 0.15055 0.05451 -0.06542 0.03372 0.02084 21 6 C 1S 0.01672 -0.07897 0.18145 -0.00934 -0.01523 22 1PX -0.04764 -0.24749 -0.02733 0.03373 0.01262 23 1PY -0.28503 0.10195 -0.21384 0.04457 -0.11437 24 1PZ -0.00993 -0.10540 -0.01296 0.17774 -0.01121 25 7 C 1S -0.08111 0.04421 0.01270 0.00108 0.04274 26 1PX 0.23816 0.12635 -0.26930 0.04893 0.05438 27 1PY 0.09847 -0.28292 -0.21980 0.03976 -0.10458 28 1PZ 0.12291 0.14872 -0.07481 0.26593 -0.07992 29 8 C 1S -0.08111 0.04421 -0.01270 0.00103 -0.04276 30 1PX 0.23816 0.12633 0.26931 0.04888 -0.05447 31 1PY -0.09845 0.28294 -0.21978 -0.03985 -0.10453 32 1PZ 0.12292 0.14871 0.07482 0.26603 0.07968 33 9 H 1S 0.19060 -0.09615 -0.24197 -0.03788 -0.07541 34 10 H 1S 0.25358 -0.00763 0.21498 -0.09181 -0.03383 35 11 H 1S 0.25358 -0.00763 -0.21498 -0.09178 0.03394 36 12 H 1S 0.19060 -0.09616 0.24197 -0.03782 0.07546 37 13 H 1S -0.18430 -0.16304 0.11140 -0.14587 0.00842 38 14 H 1S -0.18430 -0.16303 -0.11140 -0.14589 -0.00827 39 15 H 1S -0.09784 0.20746 -0.16452 0.00652 -0.07720 40 16 H 1S -0.09784 0.20746 0.16452 0.00660 0.07720 41 17 S 1S 0.02245 0.01769 0.00000 0.06095 -0.00003 42 1PX -0.01031 -0.08505 0.00000 0.34072 -0.00015 43 1PY 0.00000 0.00001 -0.07811 0.00028 0.57672 44 1PZ 0.05238 0.11606 0.00001 -0.06291 -0.00003 45 1D 0 -0.00614 -0.00691 0.00000 0.01578 -0.00001 46 1D+1 -0.00178 -0.00397 0.00000 0.03654 -0.00001 47 1D-1 0.00000 0.00000 0.00011 0.00002 0.03166 48 1D+2 0.00764 0.00208 0.00000 -0.01323 0.00000 49 1D-2 0.00000 0.00000 0.00735 -0.00001 -0.03646 50 18 O 1S -0.07528 -0.11330 0.00000 -0.08088 0.00006 51 1PX -0.02534 -0.09337 0.00000 0.27963 -0.00011 52 1PY -0.00001 0.00000 -0.05237 0.00025 0.52313 53 1PZ -0.05543 -0.07523 0.00000 -0.23664 0.00011 54 19 O 1S 0.00107 -0.04713 0.00000 0.25079 -0.00013 55 1PX -0.01098 0.00067 0.00000 -0.22709 0.00015 56 1PY 0.00000 0.00001 -0.06701 0.00026 0.52591 57 1PZ 0.05001 0.11841 0.00001 -0.28909 0.00010 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.00993 0.04517 -0.03334 0.02225 0.05426 2 1PX -0.14103 0.18396 -0.21306 -0.08033 -0.03422 3 1PY -0.03845 0.01182 -0.16582 0.02755 0.26639 4 1PZ -0.19180 0.05707 -0.03128 -0.10886 0.14944 5 2 C 1S -0.00993 -0.04517 -0.03334 -0.02225 0.05426 6 1PX -0.14102 -0.18393 -0.21308 0.08032 -0.03421 7 1PY 0.03844 0.01178 0.16581 0.02755 -0.26638 8 1PZ -0.19179 -0.05708 -0.03130 0.10887 0.14944 9 3 C 1S -0.02032 -0.05665 -0.01017 -0.06309 -0.04856 10 1PX 0.20072 -0.02373 0.08503 -0.07425 0.08906 11 1PY -0.04800 0.44861 -0.03082 -0.09145 -0.09201 12 1PZ 0.03043 0.00961 0.08722 0.00094 0.17903 13 4 C 1S 0.02481 -0.03354 0.03442 0.05288 -0.02399 14 1PX -0.15375 0.24587 -0.18163 0.08164 -0.02157 15 1PY 0.04244 0.02371 -0.07912 0.01505 0.33748 16 1PZ -0.12618 0.12672 -0.04857 0.05502 0.11568 17 5 C 1S 0.02480 0.03354 0.03442 -0.05288 -0.02398 18 1PX -0.15373 -0.24584 -0.18166 -0.08165 -0.02154 19 1PY -0.04246 0.02367 0.07911 0.01504 -0.33748 20 1PZ -0.12618 -0.12672 -0.04858 -0.05501 0.11570 21 6 C 1S -0.02032 0.05666 -0.01016 0.06309 -0.04856 22 1PX 0.20072 0.02371 0.08503 0.07425 0.08905 23 1PY 0.04798 0.44861 0.03087 -0.09145 0.09203 24 1PZ 0.03043 -0.00966 0.08722 -0.00092 0.17902 25 7 C 1S 0.05297 0.02351 0.01195 0.03742 0.03082 26 1PX 0.18512 -0.12699 0.20306 -0.07024 -0.06655 27 1PY 0.01373 -0.05516 0.09447 0.42034 -0.23918 28 1PZ -0.05417 -0.10500 0.11683 -0.28126 0.17069 29 8 C 1S 0.05296 -0.02351 0.01194 -0.03742 0.03082 30 1PX 0.18512 0.12697 0.20307 0.07021 -0.06656 31 1PY -0.01372 -0.05514 -0.09448 0.42037 0.23917 32 1PZ -0.05415 0.10499 0.11684 0.28125 0.17065 33 9 H 1S -0.04902 0.29413 -0.03141 -0.09092 -0.09255 34 10 H 1S -0.09846 0.16703 -0.12988 0.09927 0.12598 35 11 H 1S -0.09845 -0.16702 -0.12990 -0.09926 0.12599 36 12 H 1S -0.04900 -0.29413 -0.03143 0.09092 -0.09255 37 13 H 1S -0.04727 0.10692 -0.12571 0.26477 -0.10455 38 14 H 1S -0.04727 -0.10691 -0.12571 -0.26478 -0.10453 39 15 H 1S -0.00564 -0.03560 -0.06107 0.31147 0.21914 40 16 H 1S -0.00565 0.03561 -0.06105 -0.31146 0.21915 41 17 S 1S -0.07985 0.00000 -0.00592 0.00000 -0.03610 42 1PX -0.13675 0.00000 -0.19351 -0.00001 -0.12167 43 1PY 0.00007 0.11496 0.00000 0.03319 -0.00001 44 1PZ 0.35748 0.00001 -0.17310 -0.00001 0.03173 45 1D 0 0.01781 0.00000 -0.05810 -0.00001 -0.03503 46 1D+1 -0.07112 0.00000 -0.00338 0.00000 -0.03544 47 1D-1 0.00001 0.01123 0.00000 0.01414 0.00000 48 1D+2 -0.01187 0.00000 0.03434 0.00000 0.00833 49 1D-2 -0.00001 -0.00573 0.00000 -0.00166 0.00000 50 18 O 1S -0.23882 -0.00001 0.22796 0.00001 0.03849 51 1PX -0.35534 -0.00001 0.00624 0.00000 -0.10508 52 1PY 0.00003 0.12182 0.00004 0.05752 0.00000 53 1PZ -0.23633 -0.00002 0.42051 0.00002 0.15288 54 19 O 1S 0.08202 0.00001 -0.23872 -0.00001 -0.06655 55 1PX -0.32916 -0.00001 0.39116 0.00002 0.04162 56 1PY 0.00007 0.10450 0.00000 0.01941 -0.00001 57 1PZ 0.29996 0.00000 0.13827 0.00001 0.18710 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 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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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672884 Mulliken charges: 1 1 C 0.051199 2 C 0.051206 3 C -0.172171 4 C -0.125511 5 C -0.125516 6 C -0.172167 7 C -0.412630 8 C -0.412643 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175704 14 H 0.175707 15 H 0.165885 16 H 0.165884 17 S 1.340423 18 O -0.643911 19 O -0.672884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051199 2 C 0.051206 3 C -0.016685 4 C 0.024716 5 C 0.024711 6 C -0.016681 7 C -0.071042 8 C -0.071051 17 S 1.340423 18 O -0.643911 19 O -0.672884 APT charges: 1 1 C 0.051199 2 C 0.051206 3 C -0.172171 4 C -0.125511 5 C -0.125516 6 C -0.172167 7 C -0.412630 8 C -0.412643 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175704 14 H 0.175707 15 H 0.165885 16 H 0.165884 17 S 1.340423 18 O -0.643911 19 O -0.672884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051199 2 C 0.051206 3 C -0.016685 4 C 0.024716 5 C 0.024711 6 C -0.016681 7 C -0.071042 8 C -0.071051 17 S 1.340423 18 O -0.643911 19 O -0.672884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0002 Z= -1.9527 Tot= 3.7679 N-N= 3.377119417105D+02 E-N=-6.035227490079D+02 KE=-3.434126215495D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911281 2 O -1.109519 -1.101025 3 O -1.091791 -0.871267 4 O -1.031675 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859476 8 O -0.782180 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607865 11 O -0.640870 -0.624416 12 O -0.619890 -0.575839 13 O -0.601198 -0.606866 14 O -0.554957 -0.472074 15 O -0.552545 -0.403012 16 O -0.541596 -0.426804 17 O -0.537174 -0.519989 18 O -0.532717 -0.426758 19 O -0.521924 -0.533828 20 O -0.512254 -0.481293 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443618 -0.438848 24 O -0.435142 -0.269253 25 O -0.431658 -0.268672 26 O -0.415216 -0.381818 27 O -0.398901 -0.404879 28 O -0.329451 -0.289929 29 O -0.329427 -0.354340 30 V -0.054840 -0.293507 31 V -0.015584 -0.176837 32 V 0.016250 -0.263523 33 V 0.027784 -0.230582 34 V 0.046743 -0.097465 35 V 0.082053 -0.238586 36 V 0.102043 -0.037333 37 V 0.130768 -0.214234 38 V 0.134065 -0.206933 39 V 0.148559 -0.229272 40 V 0.159656 -0.195998 41 V 0.169936 -0.217926 42 V 0.175799 -0.197583 43 V 0.183567 -0.207581 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244156 48 V 0.208171 -0.268417 49 V 0.213879 -0.230415 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224936 53 V 0.289536 -0.077379 54 V 0.292941 -0.123734 55 V 0.301228 -0.085604 56 V 0.302114 -0.106763 57 V 0.337422 -0.036236 Total kinetic energy from orbitals=-3.434126215495D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.069 0.001 83.335 27.278 0.000 56.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000740 -0.000001388 0.000000390 2 6 -0.000000560 0.000001949 -0.000000397 3 6 0.000000841 0.000000347 0.000000586 4 6 -0.000000418 0.000000138 -0.000000299 5 6 -0.000000629 -0.000000519 -0.000000303 6 6 0.000000668 0.000000489 0.000000534 7 6 -0.000000427 -0.000002905 0.000000221 8 6 0.000001836 0.000002163 -0.000000359 9 1 -0.000000037 -0.000000166 0.000000020 10 1 0.000000102 0.000000139 0.000000061 11 1 0.000000189 -0.000000050 0.000000073 12 1 0.000000007 -0.000000117 -0.000000017 13 1 -0.000000064 0.000000190 -0.000000578 14 1 0.000000316 0.000000175 -0.000000528 15 1 -0.000000298 0.000000558 -0.000000321 16 1 -0.000000154 -0.000000136 -0.000000401 17 16 -0.000001419 -0.000000150 0.000000080 18 8 0.000000609 -0.000000178 0.000000151 19 8 -0.000001303 -0.000000537 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002905 RMS 0.000000774 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 0.701755 -0.727156 -0.663454 2 6 0 0.701725 0.727086 -0.663503 3 6 0 1.843958 1.412910 -0.080313 4 6 0 2.896772 0.722855 0.426002 5 6 0 2.896803 -0.722757 0.426051 6 6 0 1.844018 -1.412892 -0.080217 7 6 0 -0.453912 -1.404572 -0.998244 8 6 0 -0.453978 1.404430 -0.998335 9 1 0 1.826473 2.502525 -0.080364 10 1 0 3.762666 1.232316 0.847544 11 1 0 3.762718 -1.232153 0.847628 12 1 0 1.826579 -2.502507 -0.080194 13 1 0 -1.125746 -1.095350 -1.794363 14 1 0 -1.125779 1.095133 -1.794456 15 1 0 -0.572301 2.455146 -0.758566 16 1 0 -0.572196 -2.455275 -0.758397 17 16 0 -1.758983 0.000000 0.341449 18 8 0 -1.379421 0.000077 1.716088 19 8 0 -3.080163 0.000006 -0.198953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454242 0.000000 3 C 2.494907 1.454359 0.000000 4 C 2.847375 2.450565 1.356816 0.000000 5 C 2.450566 2.847374 2.434330 1.445612 0.000000 6 C 1.454361 2.494907 2.825802 2.434330 1.356816 7 C 1.380777 2.447758 3.749801 4.216813 3.704157 8 C 2.447759 1.380782 2.474540 3.704161 4.216815 9 H 3.469268 2.181121 1.089755 2.137562 3.435768 10 H 3.935965 3.450779 2.138919 1.089505 2.179377 11 H 3.450780 3.935964 3.396921 2.179377 1.089505 12 H 2.181122 3.469268 3.915455 3.435768 2.137562 13 H 2.180432 2.817760 4.248350 4.941310 4.609768 14 H 2.817762 2.180433 3.443633 4.609766 4.941309 15 H 3.429185 2.149039 2.717459 4.054442 4.851501 16 H 2.149038 3.429184 4.610906 4.851500 4.054441 17 S 2.755688 2.755661 3.892991 4.712295 4.712311 18 O 3.243822 3.243789 3.951370 4.524661 4.524685 19 O 3.879101 3.879063 5.124191 6.052836 6.052861 6 7 8 9 10 6 C 0.000000 7 C 2.474536 0.000000 8 C 3.749805 2.809002 0.000000 9 H 3.915456 4.616066 2.692386 0.000000 10 H 3.396921 5.304681 4.606190 2.494652 0.000000 11 H 2.138918 4.606185 5.304684 4.307903 2.464469 12 H 1.089754 2.692382 4.616068 5.005032 4.307903 13 H 3.443637 1.086639 2.708104 4.959646 6.024473 14 H 4.248353 2.708114 1.086642 3.692514 5.558406 15 H 4.610908 3.868964 1.084202 2.493254 4.781928 16 H 2.717459 1.084202 3.868962 5.549155 5.913409 17 S 3.893030 2.338976 2.338906 4.392727 5.680083 18 O 3.951425 3.193307 3.193234 4.446037 5.358530 19 O 5.124250 3.083650 3.083547 5.509241 7.031219 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.558409 3.692519 0.000000 14 H 6.024472 4.959650 2.190482 0.000000 15 H 5.913410 5.549156 3.739679 1.796954 0.000000 16 H 4.781927 2.493254 1.796953 3.739688 4.910421 17 S 5.680105 4.392787 2.482433 2.482409 2.940406 18 O 5.358564 4.446121 3.686133 3.686110 3.578089 19 O 7.031256 5.509337 2.750433 2.750373 3.553907 16 17 18 19 16 H 0.000000 17 S 2.940494 0.000000 18 O 3.578190 1.426079 0.000000 19 O 3.554051 1.427428 2.561231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207538 0.7029721 0.6560888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0028479816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.082135 -0.000002 -0.037859 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369919877465E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-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=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.55D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.32D-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=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.09D-04 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=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001049024 0.000971346 0.000639049 2 6 0.001047797 -0.000970674 0.000638332 3 6 -0.000522439 -0.000139207 -0.000492781 4 6 0.000230788 -0.000527313 -0.000003128 5 6 0.000230538 0.000526946 -0.000003166 6 6 -0.000522655 0.000139998 -0.000492818 7 6 -0.003556248 0.002002052 0.002775512 8 6 -0.003553981 -0.002002770 0.002775209 9 1 -0.000018276 -0.000016816 -0.000015522 10 1 -0.000014879 0.000004777 -0.000004420 11 1 -0.000014789 -0.000004691 -0.000004408 12 1 -0.000018236 0.000016536 -0.000015559 13 1 0.000363531 -0.000212106 -0.000128598 14 1 0.000363907 0.000212491 -0.000128535 15 1 -0.000221687 -0.000202202 0.000294227 16 1 -0.000221578 0.000202677 0.000294142 17 16 0.005028737 -0.000000065 -0.005396973 18 8 -0.000315105 -0.000000323 -0.001239087 19 8 0.000665551 -0.000000656 0.000508523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396973 RMS 0.001406938 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 = 0.000004817 at pt 43 Maximum DWI gradient std dev = 0.055019078 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # 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 0.704722 -0.723838 -0.661201 2 6 0 0.704693 0.723769 -0.661250 3 6 0 1.842491 1.412154 -0.082018 4 6 0 2.897387 0.721237 0.425833 5 6 0 2.897418 -0.721139 0.425882 6 6 0 1.842551 -1.412136 -0.081922 7 6 0 -0.467034 -1.395740 -0.986036 8 6 0 -0.467095 1.395601 -0.986129 9 1 0 1.825495 2.501603 -0.081311 10 1 0 3.762007 1.232763 0.847372 11 1 0 3.762059 -1.232600 0.847456 12 1 0 1.825601 -2.501585 -0.081143 13 1 0 -1.114920 -1.100787 -1.807430 14 1 0 -1.114948 1.100576 -1.807527 15 1 0 -0.584181 2.445589 -0.741919 16 1 0 -0.584081 -2.445714 -0.741749 17 16 0 -1.751039 0.000000 0.332921 18 8 0 -1.380447 0.000075 1.712332 19 8 0 -3.078165 0.000003 -0.197344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447608 0.000000 3 C 2.488460 1.450506 0.000000 4 C 2.842123 2.447379 1.359443 0.000000 5 C 2.447380 2.842122 2.433469 1.442376 0.000000 6 C 1.450508 2.488460 2.824290 2.433469 1.359443 7 C 1.389238 2.443512 3.746388 4.218328 3.710543 8 C 2.443512 1.389241 2.480298 3.710545 4.218330 9 H 3.463506 2.180188 1.089582 2.139124 3.433996 10 H 3.930785 3.447055 2.140208 1.089460 2.177821 11 H 3.447056 3.930784 3.397557 2.177821 1.089460 12 H 2.180189 3.463506 3.913776 3.433996 2.139124 13 H 2.183353 2.820235 4.247141 4.940227 4.607675 14 H 2.820239 2.183352 3.438154 4.607670 4.940226 15 H 3.422434 2.152293 2.718858 4.056889 4.849067 16 H 2.152291 3.422432 4.605067 4.849066 4.056890 17 S 2.746448 2.746423 3.883273 4.704963 4.704980 18 O 3.241240 3.241209 3.949809 4.524933 4.524957 19 O 3.879348 3.879312 5.120579 6.051095 6.051119 6 7 8 9 10 6 C 0.000000 7 C 2.480297 0.000000 8 C 3.746390 2.791340 0.000000 9 H 3.913776 4.611236 2.701464 0.000000 10 H 3.397557 5.306148 4.612325 2.494491 0.000000 11 H 2.140208 4.612324 5.306149 4.307803 2.465364 12 H 1.089582 2.701463 4.611238 5.003189 4.307803 13 H 3.438161 1.086942 2.706689 4.960115 6.023110 14 H 4.247144 2.706702 1.086944 3.686312 5.554336 15 H 4.605069 3.850860 1.084354 2.499215 4.783946 16 H 2.718860 1.084353 3.850857 5.542399 5.911428 17 S 3.883312 2.310066 2.310001 4.384199 5.672569 18 O 3.949862 3.172352 3.172285 4.444419 5.358406 19 O 5.120635 3.064007 3.063913 5.506119 7.028448 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554343 3.686322 0.000000 14 H 6.023109 4.960121 2.201364 0.000000 15 H 5.911429 5.542401 3.740827 1.796189 0.000000 16 H 4.783948 2.499218 1.796189 3.740839 4.891303 17 S 5.672592 4.384260 2.489474 2.489457 2.915089 18 O 5.358440 4.444503 3.697449 3.697432 3.554986 19 O 7.028484 5.506212 2.767390 2.767340 3.535168 16 17 18 19 16 H 0.000000 17 S 2.915171 0.000000 18 O 3.555080 1.428326 0.000000 19 O 3.535302 1.429141 2.555212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360235 0.7046788 0.6574997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770867394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= -0.000056 0.000000 0.000047 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263386479702E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-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=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-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=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-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=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-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 0.002110095 0.001978127 0.001449759 2 6 0.002110374 -0.001977753 0.001449718 3 6 -0.001057990 -0.000385899 -0.001120830 4 6 0.000485219 -0.001130750 -0.000036261 5 6 0.000484982 0.001130710 -0.000036416 6 6 -0.001058199 0.000385870 -0.001120831 7 6 -0.008006060 0.004967211 0.006707280 8 6 -0.008005342 -0.004966477 0.006707334 9 1 -0.000045963 -0.000042738 -0.000039201 10 1 -0.000036016 0.000017596 -0.000004041 11 1 -0.000036012 -0.000017609 -0.000004058 12 1 -0.000045986 0.000042740 -0.000039212 13 1 0.000714434 -0.000392995 -0.000448066 14 1 0.000714480 0.000393075 -0.000448036 15 1 -0.000536922 -0.000453804 0.000726457 16 1 -0.000537063 0.000453922 0.000726527 17 16 0.011924931 0.000000011 -0.012778203 18 8 -0.000748972 -0.000000480 -0.002870985 19 8 0.001570008 -0.000000757 0.001179065 ------------------------------------------------------------------- Cartesian Forces: Max 0.012778203 RMS 0.003293924 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 = 0.000005570 at pt 69 Maximum DWI gradient std dev = 0.025422286 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # 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 -0.720477 -0.658706 2 6 0 0.708097 0.720409 -0.658756 3 6 0 1.840846 1.411422 -0.083922 4 6 0 2.898148 0.719358 0.425727 5 6 0 2.898178 -0.719260 0.425776 6 6 0 1.840905 -1.411404 -0.083826 7 6 0 -0.480577 -1.386975 -0.974071 8 6 0 -0.480637 1.386837 -0.974164 9 1 0 1.824549 2.500694 -0.082092 10 1 0 3.761251 1.233229 0.847379 11 1 0 3.761303 -1.233066 0.847462 12 1 0 1.824655 -2.500676 -0.081924 13 1 0 -1.102835 -1.107570 -1.820703 14 1 0 -1.102862 1.107360 -1.820800 15 1 0 -0.595071 2.436559 -0.726831 16 1 0 -0.594975 -2.436681 -0.726659 17 16 0 -1.743274 0.000000 0.324596 18 8 0 -1.381404 0.000075 1.708650 19 8 0 -3.076125 0.000002 -0.195834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440887 0.000000 3 C 2.481618 1.446047 0.000000 4 C 2.836427 2.443855 1.362565 0.000000 5 C 2.443856 2.836426 2.432602 1.438618 0.000000 6 C 1.446049 2.481618 2.822826 2.432601 1.362564 7 C 1.398817 2.439967 3.743314 4.220409 3.717714 8 C 2.439968 1.398820 2.486447 3.717716 4.220411 9 H 3.457575 2.179086 1.089395 2.140947 3.432013 10 H 3.925154 3.442844 2.141735 1.089404 2.175973 11 H 3.442846 3.925153 3.398375 2.175972 1.089404 12 H 2.179087 3.457575 3.912132 3.432013 2.140947 13 H 2.186243 2.823315 4.245821 4.938824 4.604950 14 H 2.823319 2.186241 3.431416 4.604944 4.938822 15 H 3.416115 2.155934 2.719913 4.059525 4.846698 16 H 2.155932 3.416113 4.599373 4.846698 4.059527 17 S 2.737760 2.737735 3.873618 4.697925 4.697941 18 O 3.238782 3.238751 3.948178 4.525243 4.525266 19 O 3.879935 3.879900 5.116760 6.049442 6.049466 6 7 8 9 10 6 C 0.000000 7 C 2.486446 0.000000 8 C 3.743316 2.773813 0.000000 9 H 3.912132 4.606865 2.711153 0.000000 10 H 3.398375 5.308131 4.619007 2.494233 0.000000 11 H 2.141735 4.619006 5.308133 4.307673 2.466294 12 H 1.089395 2.711152 4.606866 5.001369 4.307673 13 H 3.431423 1.087225 2.706627 4.961040 6.021407 14 H 4.245824 2.706640 1.087227 3.678888 5.549290 15 H 4.599375 3.833230 1.084520 2.504867 4.785779 16 H 2.719916 1.084519 3.833227 5.535994 5.909529 17 S 3.873656 2.281368 2.281304 4.375868 5.665152 18 O 3.948230 3.151570 3.151505 4.442745 5.358111 19 O 5.116816 3.044049 3.043956 5.502999 7.025586 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549297 3.678898 0.000000 14 H 6.021405 4.961045 2.214931 0.000000 15 H 5.909530 5.535997 3.743692 1.794823 0.000000 16 H 4.785782 2.504872 1.794823 3.743705 4.873240 17 S 5.665175 4.375929 2.497835 2.497818 2.891485 18 O 5.358145 4.442828 3.709557 3.709539 3.533602 19 O 7.025621 5.503091 2.785820 2.785771 3.517726 16 17 18 19 16 H 0.000000 17 S 2.891564 0.000000 18 O 3.533693 1.430579 0.000000 19 O 3.517856 1.430853 2.549341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511451 0.7063122 0.6588646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5414343476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606079358420E-03 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-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=1.36D-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=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-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 0.003435975 0.003030432 0.002540757 2 6 0.003436345 -0.003029905 0.002540834 3 6 -0.001729454 -0.000671846 -0.001965435 4 6 0.000843703 -0.001956290 -0.000063489 5 6 0.000843501 0.001956274 -0.000063682 6 6 -0.001729759 0.000671723 -0.001965428 7 6 -0.013402989 0.008533130 0.011350251 8 6 -0.013402242 -0.008532149 0.011350753 9 1 -0.000077744 -0.000073240 -0.000057489 10 1 -0.000066558 0.000036133 0.000006946 11 1 -0.000066564 -0.000036151 0.000006928 12 1 -0.000077777 0.000073240 -0.000057496 13 1 0.001154513 -0.000665009 -0.000859133 14 1 0.001154508 0.000665070 -0.000859088 15 1 -0.000859897 -0.000735886 0.001165969 16 1 -0.000860093 0.000736061 0.001166062 17 16 0.019863272 -0.000000008 -0.021309032 18 8 -0.001178985 -0.000000675 -0.004808476 19 8 0.002720247 -0.000000904 0.001880248 ------------------------------------------------------------------- Cartesian Forces: Max 0.021309032 RMS 0.005517987 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 = 0.000003317 at pt 70 Maximum DWI gradient std dev = 0.010980636 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # 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 0.711660 -0.717371 -0.656012 2 6 0 0.711633 0.717303 -0.656062 3 6 0 1.839100 1.410725 -0.085976 4 6 0 2.899015 0.717317 0.425648 5 6 0 2.899045 -0.717219 0.425696 6 6 0 1.839159 -1.410707 -0.085881 7 6 0 -0.494337 -1.378172 -0.962210 8 6 0 -0.494397 1.378034 -0.962302 9 1 0 1.823645 2.499819 -0.082739 10 1 0 3.760413 1.233726 0.847533 11 1 0 3.760465 -1.233563 0.847616 12 1 0 1.823751 -2.499801 -0.082571 13 1 0 -1.090024 -1.115296 -1.833426 14 1 0 -1.090051 1.115086 -1.833522 15 1 0 -0.605402 2.427814 -0.712725 16 1 0 -0.605308 -2.427935 -0.712552 17 16 0 -1.735619 0.000000 0.316374 18 8 0 -1.382275 0.000074 1.704924 19 8 0 -3.073989 0.000002 -0.194424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434674 0.000000 3 C 2.474844 1.441185 0.000000 4 C 2.830696 2.440233 1.366014 0.000000 5 C 2.440235 2.830694 2.431757 1.434536 0.000000 6 C 1.441187 2.474844 2.821432 2.431757 1.366014 7 C 1.408845 2.437028 3.740409 4.222802 3.725343 8 C 2.437029 1.408849 2.492834 3.725345 4.222804 9 H 3.451878 2.177759 1.089208 2.142939 3.429916 10 H 3.919479 3.438394 2.143411 1.089345 2.173957 11 H 3.438395 3.919478 3.399338 2.173956 1.089345 12 H 2.177760 3.451878 3.910558 3.429916 2.142939 13 H 2.188770 2.826760 4.244306 4.937035 4.601605 14 H 2.826764 2.188769 3.423630 4.601599 4.937033 15 H 3.410287 2.159545 2.720822 4.062343 4.844418 16 H 2.159544 3.410285 4.593804 4.844418 4.062344 17 S 2.729346 2.729321 3.864019 4.691089 4.691105 18 O 3.236250 3.236220 3.946456 4.525531 4.525554 19 O 3.880570 3.880536 5.112763 6.047793 6.047817 6 7 8 9 10 6 C 0.000000 7 C 2.492833 0.000000 8 C 3.740411 2.756206 0.000000 9 H 3.910558 4.602751 2.721277 0.000000 10 H 3.399338 5.310374 4.625984 2.493886 0.000000 11 H 2.143411 4.625983 5.310376 4.307548 2.467289 12 H 1.089208 2.721277 4.602754 4.999620 4.307548 13 H 3.423638 1.087642 2.707458 4.962200 6.019318 14 H 4.244309 2.707470 1.087645 3.670470 5.543386 15 H 4.593806 3.815771 1.084734 2.510445 4.787545 16 H 2.720825 1.084733 3.815767 5.529849 5.907718 17 S 3.864058 2.252757 2.252692 4.367694 5.657789 18 O 3.946508 3.130751 3.130686 4.440990 5.357635 19 O 5.112818 3.023816 3.023724 5.499853 7.022592 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 5.543394 3.670482 0.000000 14 H 6.019316 4.962206 2.230382 0.000000 15 H 5.907718 5.529852 3.747594 1.792854 0.000000 16 H 4.787548 2.510452 1.792855 3.747606 4.855749 17 S 5.657812 4.367754 2.506455 2.506437 2.868922 18 O 5.357669 4.441072 3.721476 3.721458 3.513186 19 O 7.022627 5.499944 2.804699 2.804651 3.500976 16 17 18 19 16 H 0.000000 17 S 2.869000 0.000000 18 O 3.513274 1.432803 0.000000 19 O 3.501103 1.432532 2.543505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662666 0.7079170 0.6602002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031953300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247014959081E-02 A.U. after 15 cycles NFock= 14 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=1.43D-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=6.47D-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=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-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 0.004656058 0.003724471 0.003774759 2 6 0.004656431 -0.003723776 0.003774911 3 6 -0.002409569 -0.000908835 -0.002887409 4 6 0.001250835 -0.002832434 -0.000104898 5 6 0.001250587 0.002832433 -0.000105149 6 6 -0.002409933 0.000908638 -0.002887397 7 6 -0.018863711 0.012200435 0.016061379 8 6 -0.018862779 -0.012199131 0.016062227 9 1 -0.000104456 -0.000098930 -0.000068596 10 1 -0.000101049 0.000058344 0.000024752 11 1 -0.000101056 -0.000058364 0.000024736 12 1 -0.000104497 0.000098929 -0.000068601 13 1 0.001601884 -0.000977257 -0.001203807 14 1 0.001601842 0.000977309 -0.001203718 15 1 -0.001175705 -0.001012325 0.001579260 16 1 -0.001175957 0.001012555 0.001579378 17 16 0.027749718 -0.000000110 -0.029895206 18 8 -0.001501147 -0.000000887 -0.006941297 19 8 0.004042504 -0.000001066 0.002484675 ------------------------------------------------------------------- Cartesian Forces: Max 0.029895206 RMS 0.007757909 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 = 0.000002988 at pt 13 Maximum DWI gradient std dev = 0.007487084 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 = 0.97705 # 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 0.715040 -0.714737 -0.653157 2 6 0 0.715012 0.714670 -0.653206 3 6 0 1.837343 1.410082 -0.088127 4 6 0 2.899945 0.715220 0.425556 5 6 0 2.899975 -0.715122 0.425604 6 6 0 1.837402 -1.410063 -0.088031 7 6 0 -0.508132 -1.369228 -0.950312 8 6 0 -0.508191 1.369092 -0.950403 9 1 0 1.822803 2.499006 -0.083288 10 1 0 3.759513 1.234267 0.847794 11 1 0 3.759566 -1.234104 0.847876 12 1 0 1.822908 -2.498988 -0.083119 13 1 0 -1.076985 -1.123609 -1.844970 14 1 0 -1.077012 1.123400 -1.845064 15 1 0 -0.615588 2.419135 -0.699047 16 1 0 -0.615496 -2.419253 -0.698874 17 16 0 -1.728004 0.000000 0.308150 18 8 0 -1.383051 0.000074 1.701038 19 8 0 -3.071703 0.000001 -0.193105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429407 0.000000 3 C 2.468537 1.436154 0.000000 4 C 2.825280 2.436731 1.369608 0.000000 5 C 2.436733 2.825278 2.430966 1.430342 0.000000 6 C 1.436156 2.468537 2.820145 2.430966 1.369608 7 C 1.418735 2.434540 3.737537 4.225272 3.733121 8 C 2.434542 1.418739 2.499346 3.733123 4.225274 9 H 3.446742 2.176204 1.089032 2.145006 3.427811 10 H 3.914114 3.433944 2.145134 1.089290 2.171904 11 H 3.433945 3.914112 3.400406 2.171904 1.089290 12 H 2.176205 3.446742 3.909099 3.427811 2.145006 13 H 2.190649 2.830339 4.242569 4.934830 4.597670 14 H 2.830342 2.190647 3.415037 4.597664 4.934827 15 H 3.404971 2.162822 2.721816 4.065345 4.842271 16 H 2.162820 3.404968 4.588380 4.842271 4.065348 17 S 2.720923 2.720898 3.854486 4.684361 4.684377 18 O 3.233446 3.233416 3.944638 4.525742 4.525765 19 O 3.880969 3.880935 5.108628 6.046061 6.046085 6 7 8 9 10 6 C 0.000000 7 C 2.499345 0.000000 8 C 3.737539 2.738321 0.000000 9 H 3.909100 4.598720 2.731690 0.000000 10 H 3.400406 5.312643 4.633033 2.493456 0.000000 11 H 2.145134 4.633032 5.312644 4.307462 2.468371 12 H 1.089032 2.731690 4.598723 4.997994 4.307462 13 H 3.415046 1.088271 2.708751 4.963429 6.016832 14 H 4.242571 2.708764 1.088274 3.661294 5.536764 15 H 4.588383 3.798207 1.085036 2.516206 4.789378 16 H 2.721820 1.085034 3.798202 5.523905 5.906022 17 S 3.854524 2.224095 2.224030 4.359643 5.650441 18 O 3.944689 3.109682 3.109619 4.439142 5.356979 19 O 5.108682 3.003339 3.003249 5.496660 7.019430 11 12 13 14 15 11 H 0.000000 12 H 2.493456 0.000000 13 H 5.536772 3.661306 0.000000 14 H 6.016830 4.963434 2.247009 0.000000 15 H 5.906022 5.523908 3.751940 1.790306 0.000000 16 H 4.789382 2.516213 1.790307 3.751951 4.838388 17 S 5.650464 4.359703 2.514408 2.514388 2.846775 18 O 5.357013 4.439223 3.732359 3.732340 3.493030 19 O 7.019465 5.496750 2.823129 2.823081 3.484348 16 17 18 19 16 H 0.000000 17 S 2.846850 0.000000 18 O 3.493116 1.434967 0.000000 19 O 3.484472 1.434149 2.537582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815443 0.7095355 0.6615229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0691691216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652090237423E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-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=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.81D-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=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005338413 0.003810252 0.004956056 2 6 0.005338741 -0.003809416 0.004956243 3 6 -0.002924862 -0.001034311 -0.003704051 4 6 0.001614403 -0.003530871 -0.000191198 5 6 0.001614116 0.003530880 -0.000191490 6 6 -0.002925280 0.001034063 -0.003704046 7 6 -0.023436253 0.015513272 0.020260994 8 6 -0.023435002 -0.015511543 0.020262041 9 1 -0.000119178 -0.000112761 -0.000074210 10 1 -0.000132651 0.000081156 0.000043242 11 1 -0.000132659 -0.000081177 0.000043227 12 1 -0.000119225 0.000112760 -0.000074212 13 1 0.001951768 -0.001255938 -0.001365114 14 1 0.001951680 0.001255982 -0.001364982 15 1 -0.001470927 -0.001259903 0.001947561 16 1 -0.001471235 0.001260186 0.001947704 17 16 0.034588550 -0.000000316 -0.037537793 18 8 -0.001649729 -0.000001093 -0.009118022 19 8 0.005419330 -0.000001223 0.002908050 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537793 RMS 0.009707746 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 = 0.000005116 at pt 27 Maximum DWI gradient std dev = 0.005917668 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22133 # 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 0.718057 -0.712662 -0.650164 2 6 0 0.718030 0.712595 -0.650213 3 6 0 1.835646 1.409511 -0.090322 4 6 0 2.900901 0.713156 0.425418 5 6 0 2.900931 -0.713058 0.425466 6 6 0 1.835705 -1.409493 -0.090226 7 6 0 -0.521824 -1.360096 -0.938284 8 6 0 -0.521882 1.359961 -0.938375 9 1 0 1.822045 2.498280 -0.083775 10 1 0 3.758576 1.234856 0.848119 11 1 0 3.758628 -1.234694 0.848201 12 1 0 1.822150 -2.498262 -0.083606 13 1 0 -1.064170 -1.132205 -1.854868 14 1 0 -1.064198 1.131996 -1.854962 15 1 0 -0.625930 2.410373 -0.685390 16 1 0 -0.625840 -2.410489 -0.685215 17 16 0 -1.720385 0.000000 0.299848 18 8 0 -1.383723 0.000073 1.696905 19 8 0 -3.069232 0.000001 -0.191870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425257 0.000000 3 C 2.462934 1.431166 0.000000 4 C 2.820397 2.433498 1.373196 0.000000 5 C 2.433499 2.820396 2.430261 1.426214 0.000000 6 C 1.431168 2.462934 2.819004 2.430261 1.373195 7 C 1.428107 2.432338 3.734626 4.227659 3.740818 8 C 2.432340 1.428111 2.505910 3.740819 4.227661 9 H 3.442344 2.174482 1.088873 2.147062 3.425787 10 H 3.909275 3.429676 2.146820 1.089245 2.169922 11 H 3.429678 3.909274 3.401545 2.169922 1.089245 12 H 2.174483 3.442343 3.907802 3.425787 2.147062 13 H 2.191725 2.833852 4.240622 4.932225 4.593216 14 H 2.833855 2.191723 3.405886 4.593209 4.932223 15 H 3.400130 2.165621 2.723084 4.068535 4.840307 16 H 2.165619 3.400127 4.583145 4.840307 4.068538 17 S 2.712270 2.712245 3.845038 4.677675 4.677691 18 O 3.230202 3.230173 3.942719 4.525833 4.525856 19 O 3.880912 3.880879 5.104397 6.044181 6.044204 6 7 8 9 10 6 C 0.000000 7 C 2.505910 0.000000 8 C 3.734628 2.720057 0.000000 9 H 3.907802 4.594668 2.742280 0.000000 10 H 3.401545 5.314775 4.639993 2.492954 0.000000 11 H 2.146820 4.639992 5.314777 4.307439 2.469551 12 H 1.088873 2.742281 4.594670 4.996542 4.307439 13 H 3.405895 1.089128 2.710153 4.964617 6.013983 14 H 4.240625 2.710165 1.089130 3.651606 5.529590 15 H 4.583148 3.780374 1.085446 2.522350 4.791386 16 H 2.723089 1.085444 3.780369 5.518141 5.904470 17 S 3.845076 2.195309 2.195245 4.351710 5.643092 18 O 3.942770 3.088228 3.088165 4.437206 5.356152 19 O 5.104450 2.982665 2.982576 5.493421 7.016082 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 5.529599 3.651618 0.000000 14 H 6.013981 4.964622 2.264202 0.000000 15 H 5.904470 5.518146 3.756274 1.787239 0.000000 16 H 4.791391 2.522358 1.787241 3.756284 4.820862 17 S 5.643115 4.351770 2.520974 2.520953 2.824610 18 O 5.356186 4.437287 3.741558 3.741537 3.472624 19 O 7.016117 5.493510 2.840375 2.840326 3.467446 16 17 18 19 16 H 0.000000 17 S 2.824683 0.000000 18 O 3.472707 1.437049 0.000000 19 O 3.467566 1.435679 2.531484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970973 0.7111983 0.6628442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3442639760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113600872981E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.48D-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 0.005336455 0.003363585 0.005968931 2 6 0.005336741 -0.003362660 0.005969117 3 6 -0.003193784 -0.001030136 -0.004306829 4 6 0.001875992 -0.003932852 -0.000337127 5 6 0.001875665 0.003932873 -0.000337442 6 6 -0.003194241 0.001029849 -0.004306840 7 6 -0.026665634 0.018200208 0.023652375 8 6 -0.026663990 -0.018197967 0.023653456 9 1 -0.000120030 -0.000113024 -0.000077594 10 1 -0.000156621 0.000101721 0.000057242 11 1 -0.000156625 -0.000101746 0.000057234 12 1 -0.000120085 0.000113032 -0.000077595 13 1 0.002147357 -0.001457297 -0.001319434 14 1 0.002147214 0.001457325 -0.001319281 15 1 -0.001733420 -0.001465567 0.002263062 16 1 -0.001733775 0.001465904 0.002263215 17 16 0.039889553 -0.000000578 -0.043721457 18 8 -0.001612375 -0.000001294 -0.011207246 19 8 0.006741601 -0.000001376 0.003126213 ------------------------------------------------------------------- Cartesian Forces: Max 0.043721457 RMS 0.011220150 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 = 0.004697898 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 = 1.46561 # 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 0.720597 -0.711129 -0.647042 2 6 0 0.720570 0.711063 -0.647091 3 6 0 1.834055 1.409031 -0.092523 4 6 0 2.901857 0.711188 0.425211 5 6 0 2.901886 -0.711091 0.425258 6 6 0 1.834113 -1.409013 -0.092427 7 6 0 -0.535314 -1.350780 -0.926084 8 6 0 -0.535371 1.350646 -0.926174 9 1 0 1.821391 2.497660 -0.084232 10 1 0 3.757624 1.235490 0.848470 11 1 0 3.757676 -1.235328 0.848553 12 1 0 1.821496 -2.497642 -0.084064 13 1 0 -1.051951 -1.140860 -1.862844 14 1 0 -1.051980 1.140651 -1.862937 15 1 0 -0.636591 2.401461 -0.671497 16 1 0 -0.636503 -2.401575 -0.671321 17 16 0 -1.712744 0.000000 0.291431 18 8 0 -1.384280 0.000073 1.692470 19 8 0 -3.066558 0.000000 -0.190721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422193 0.000000 3 C 2.458121 1.426378 0.000000 4 C 2.816133 2.430605 1.376675 0.000000 5 C 2.430607 2.816131 2.429666 1.422279 0.000000 6 C 1.426380 2.458121 2.818045 2.429667 1.376674 7 C 1.436778 2.430284 3.731661 4.229876 3.748289 8 C 2.430286 1.436782 2.512482 3.748290 4.229878 9 H 3.438726 2.172682 1.088734 2.149051 3.423906 10 H 3.905050 3.425701 2.148419 1.089210 2.168080 11 H 3.425702 3.905049 3.402731 2.168080 1.089210 12 H 2.172683 3.438725 3.906703 3.423906 2.149051 13 H 2.191978 2.837165 4.238515 4.929287 4.588348 14 H 2.837168 2.191976 3.396408 4.588341 4.929284 15 H 3.395700 2.167931 2.724742 4.071904 4.838561 16 H 2.167930 3.395696 4.578142 4.838561 4.071907 17 S 2.703255 2.703230 3.835698 4.670999 4.671014 18 O 3.226396 3.226367 3.940690 4.525770 4.525792 19 O 3.880268 3.880235 5.100100 6.042113 6.042136 6 7 8 9 10 6 C 0.000000 7 C 2.512481 0.000000 8 C 3.731663 2.701426 0.000000 9 H 3.906703 4.590563 2.752969 0.000000 10 H 3.402731 5.316686 4.646766 2.492390 0.000000 11 H 2.148419 4.646766 5.316688 4.307492 2.470818 12 H 1.088734 2.752970 4.590566 4.995303 4.307492 13 H 3.396417 1.090183 2.711422 4.965721 6.010847 14 H 4.238517 2.711433 1.090186 3.641637 5.522048 15 H 4.578146 3.762231 1.085964 2.528994 4.793633 16 H 2.724747 1.085962 3.762226 5.512570 5.903081 17 S 3.835735 2.166400 2.166337 4.343909 5.635749 18 O 3.940740 3.066329 3.066267 4.435193 5.355163 19 O 5.100153 2.961851 2.961763 5.490145 7.012547 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 H 5.522057 3.641650 0.000000 14 H 6.010844 4.965725 2.281511 0.000000 15 H 5.903081 5.512575 3.760302 1.783737 0.000000 16 H 4.793638 2.529004 1.783739 3.760311 4.803036 17 S 5.635772 4.343969 2.525690 2.525668 2.802205 18 O 5.355196 4.435274 3.748657 3.748635 3.451672 19 O 7.012582 5.490234 2.855906 2.855857 3.450058 16 17 18 19 16 H 0.000000 17 S 2.802276 0.000000 18 O 3.451752 1.439027 0.000000 19 O 3.450175 1.437109 2.525167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129939 0.7129229 0.6641700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6312836473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167690963672E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 0.004758679 0.002624920 0.006791890 2 6 0.004758924 -0.002623927 0.006792038 3 6 -0.003234207 -0.000913153 -0.004675852 4 6 0.002022785 -0.004040504 -0.000539791 5 6 0.002022450 0.004040512 -0.000540105 6 6 -0.003234697 0.000912871 -0.004675880 7 6 -0.028555510 0.020158190 0.026181343 8 6 -0.028553425 -0.020155401 0.026182328 9 1 -0.000109093 -0.000101921 -0.000081717 10 1 -0.000171435 0.000118022 0.000063796 11 1 -0.000171449 -0.000118045 0.000063788 12 1 -0.000109152 0.000101923 -0.000081714 13 1 0.002184312 -0.001573498 -0.001109585 14 1 0.002184134 0.001573531 -0.001109421 15 1 -0.001953321 -0.001622499 0.002524468 16 1 -0.001953721 0.001622887 0.002524647 17 16 0.043589643 -0.000000931 -0.048340214 18 8 -0.001407099 -0.000001467 -0.013118229 19 8 0.007932181 -0.000001509 0.003148211 ------------------------------------------------------------------- Cartesian Forces: Max 0.048340214 RMS 0.012283089 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 = 0.003791268 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70989 # 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 0.722608 -0.710072 -0.643784 2 6 0 0.722581 0.710007 -0.643833 3 6 0 1.832589 1.408655 -0.094703 4 6 0 2.902794 0.709355 0.424912 5 6 0 2.902823 -0.709258 0.424960 6 6 0 1.832647 -1.408637 -0.094607 7 6 0 -0.548540 -1.341321 -0.913693 8 6 0 -0.548596 1.341189 -0.913783 9 1 0 1.820858 2.497160 -0.084692 10 1 0 3.756677 1.236158 0.848812 11 1 0 3.756729 -1.235996 0.848895 12 1 0 1.820962 -2.497142 -0.084523 13 1 0 -1.040618 -1.149425 -1.868776 14 1 0 -1.040648 1.149216 -1.868868 15 1 0 -0.647639 2.392388 -0.657211 16 1 0 -0.647554 -2.392501 -0.657035 17 16 0 -1.705083 0.000000 0.282885 18 8 0 -1.384706 0.000072 1.687701 19 8 0 -3.063675 0.000000 -0.189668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420079 0.000000 3 C 2.454089 1.421890 0.000000 4 C 2.812490 2.428075 1.379985 0.000000 5 C 2.428076 2.812488 2.429198 1.418613 0.000000 6 C 1.421892 2.454088 2.817292 2.429199 1.379985 7 C 1.444695 2.428275 3.728658 4.231885 3.755450 8 C 2.428278 1.444699 2.519025 3.755451 4.231886 9 H 3.435852 2.170892 1.088615 2.150937 3.422209 10 H 3.901440 3.422070 2.149905 1.089187 2.166416 11 H 3.422072 3.901438 3.403949 2.166416 1.089187 12 H 2.170893 3.435851 3.905828 3.422209 2.150936 13 H 2.191484 2.840218 4.236322 4.926111 4.583198 14 H 2.840221 2.191481 3.386807 4.583191 4.926108 15 H 3.391610 2.169813 2.726844 4.075434 4.837053 16 H 2.169812 3.391606 4.573413 4.837054 4.075438 17 S 2.693808 2.693783 3.826487 4.664320 4.664336 18 O 3.221940 3.221912 3.938534 4.525525 4.525547 19 O 3.878963 3.878931 5.095755 6.039838 6.039860 6 7 8 9 10 6 C 0.000000 7 C 2.519025 0.000000 8 C 3.728661 2.682510 0.000000 9 H 3.905828 4.586418 2.763689 0.000000 10 H 3.403949 5.318338 4.653295 2.491777 0.000000 11 H 2.149905 4.653295 5.318340 4.307625 2.472153 12 H 1.088615 2.763691 4.586422 4.994303 4.307625 13 H 3.386816 1.091398 2.712426 4.966748 6.007523 14 H 4.236324 2.712435 1.091401 3.631591 5.514315 15 H 4.573416 3.743821 1.086581 2.536185 4.796142 16 H 2.726850 1.086579 3.743815 5.507215 5.901863 17 S 3.826525 2.137413 2.137350 4.336264 5.628426 18 O 3.938584 3.043972 3.043911 4.433110 5.354013 19 O 5.095808 2.940962 2.940876 5.486847 7.008832 11 12 13 14 15 11 H 0.000000 12 H 2.491777 0.000000 13 H 5.514324 3.631604 0.000000 14 H 6.007520 4.966752 2.298641 0.000000 15 H 5.901863 5.507220 3.763876 1.779900 0.000000 16 H 4.796148 2.536196 1.779903 3.763883 4.784889 17 S 5.628449 4.336323 2.528307 2.528283 2.779477 18 O 5.354046 4.433189 3.753435 3.753411 3.430023 19 O 7.008866 5.486935 2.869380 2.869329 3.432106 16 17 18 19 16 H 0.000000 17 S 2.779546 0.000000 18 O 3.430100 1.440884 0.000000 19 O 3.432219 1.438429 2.518620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292658 0.7147187 0.6655021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9315632979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225452972550E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 0.003805493 0.001819666 0.007450262 2 6 0.003805729 -0.001818636 0.007450361 3 6 -0.003108897 -0.000715860 -0.004839186 4 6 0.002066391 -0.003914822 -0.000788193 5 6 0.002066044 0.003914816 -0.000788504 6 6 -0.003109417 0.000715587 -0.004839224 7 6 -0.029309767 0.021375791 0.027905285 8 6 -0.029307237 -0.021372427 0.027906044 9 1 -0.000090116 -0.000083007 -0.000088610 10 1 -0.000177250 0.000129051 0.000061796 11 1 -0.000177264 -0.000129077 0.000061793 12 1 -0.000090180 0.000083015 -0.000088603 13 1 0.002087709 -0.001617192 -0.000798257 14 1 0.002087504 0.001617228 -0.000798109 15 1 -0.002123420 -0.001728380 0.002733211 16 1 -0.002123856 0.001728817 0.002733404 17 16 0.045816399 -0.000001304 -0.051473172 18 8 -0.001060273 -0.000001628 -0.014791918 19 8 0.008942408 -0.000001637 0.002991623 ------------------------------------------------------------------- Cartesian Forces: Max 0.051473172 RMS 0.012941257 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 = 0.003170280 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95417 # 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 0.724076 -0.709404 -0.640374 2 6 0 0.724049 0.709339 -0.640423 3 6 0 1.831253 1.408389 -0.096845 4 6 0 2.903700 0.707678 0.424506 5 6 0 2.903729 -0.707580 0.424554 6 6 0 1.831311 -1.408371 -0.096749 7 6 0 -0.561460 -1.331784 -0.901111 8 6 0 -0.561515 1.331653 -0.901200 9 1 0 1.820451 2.496787 -0.085183 10 1 0 3.755751 1.236847 0.849110 11 1 0 3.755803 -1.236685 0.849193 12 1 0 1.820555 -2.496769 -0.085014 13 1 0 -1.030382 -1.157818 -1.872659 14 1 0 -1.030413 1.157610 -1.872750 15 1 0 -0.659081 2.383180 -0.642430 16 1 0 -0.658998 -2.383289 -0.642253 17 16 0 -1.697411 -0.000001 0.274212 18 8 0 -1.384984 0.000072 1.682576 19 8 0 -3.060584 -0.000001 -0.188728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418744 0.000000 3 C 2.450778 1.417761 0.000000 4 C 2.809422 2.425893 1.383093 0.000000 5 C 2.425895 2.809421 2.428866 1.415258 0.000000 6 C 1.417763 2.450777 2.816760 2.428866 1.383093 7 C 1.451876 2.426247 3.725650 4.233675 3.762254 8 C 2.426250 1.451880 2.525513 3.762255 4.233677 9 H 3.433648 2.169184 1.088514 2.152701 3.420715 10 H 3.898398 3.418800 2.151267 1.089173 2.164945 11 H 3.418801 3.898397 3.405187 2.164945 1.089173 12 H 2.169185 3.433647 3.905190 3.420715 2.152701 13 H 2.190371 2.843011 4.234133 4.922809 4.577896 14 H 2.843013 2.190368 3.377256 4.577889 4.922806 15 H 3.387802 2.171358 2.729403 4.079102 4.835791 16 H 2.171356 3.387798 4.568987 4.835791 4.079106 17 S 2.683900 2.683876 3.817422 4.657641 4.657657 18 O 3.216767 3.216739 3.936226 4.525070 4.525092 19 O 3.876969 3.876936 5.091372 6.037346 6.037368 6 7 8 9 10 6 C 0.000000 7 C 2.525513 0.000000 8 C 3.725653 2.663437 0.000000 9 H 3.905190 4.582270 2.774380 0.000000 10 H 3.405187 5.319723 4.659545 2.491131 0.000000 11 H 2.151267 4.659546 5.319725 4.307836 2.473532 12 H 1.088514 2.774383 4.582274 4.993555 4.307837 13 H 3.377265 1.092730 2.713122 4.967742 6.004125 14 H 4.234135 2.713131 1.092733 3.621632 5.506557 15 H 4.568991 3.725238 1.087285 2.543917 4.798907 16 H 2.729410 1.087283 3.725232 5.502103 5.900810 17 S 3.817459 2.108415 2.108353 4.328795 5.621145 18 O 3.936275 3.021170 3.021111 4.430956 5.352703 19 O 5.091424 2.920060 2.919976 5.483536 7.004949 11 12 13 14 15 11 H 0.000000 12 H 2.491131 0.000000 13 H 5.506565 3.621644 0.000000 14 H 6.004122 4.967746 2.315428 0.000000 15 H 5.900810 5.502109 3.766961 1.775837 0.000000 16 H 4.798914 2.543929 1.775840 3.766967 4.766469 17 S 5.621168 4.328854 2.528739 2.528714 2.756431 18 O 5.352736 4.431035 3.755816 3.755790 3.407608 19 O 7.004983 5.483623 2.880605 2.880553 3.413592 16 17 18 19 16 H 0.000000 17 S 2.756497 0.000000 18 O 3.407682 1.442602 0.000000 19 O 3.413702 1.439636 2.511854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459204 0.7165905 0.6668403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2455136901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285158729677E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.002663807 0.001090438 0.007978565 2 6 0.002664075 -0.001089377 0.007978598 3 6 -0.002883955 -0.000472687 -0.004838421 4 6 0.002025782 -0.003628093 -0.001069957 5 6 0.002025430 0.003628060 -0.001070249 6 6 -0.002884499 0.000472444 -0.004838472 7 6 -0.029159753 0.021881236 0.028908587 8 6 -0.029156797 -0.021877307 0.028909018 9 1 -0.000066918 -0.000059739 -0.000099415 10 1 -0.000175204 0.000134468 0.000051039 11 1 -0.000175222 -0.000134496 0.000051036 12 1 -0.000066987 0.000059747 -0.000099407 13 1 0.001892693 -0.001608160 -0.000442062 14 1 0.001892482 0.001608209 -0.000441949 15 1 -0.002239338 -0.001783554 0.002891809 16 1 -0.002239799 0.001784034 0.002892015 17 16 0.046738937 -0.000001714 -0.053246029 18 8 -0.000597618 -0.000001764 -0.016188363 19 8 0.009742883 -0.000001746 0.002673656 ------------------------------------------------------------------- Cartesian Forces: Max 0.053246029 RMS 0.013247981 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 = 0.002669995 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19845 # 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 0.725011 -0.709040 -0.636786 2 6 0 0.724984 0.708975 -0.636835 3 6 0 1.830040 1.408236 -0.098940 4 6 0 2.904566 0.706165 0.423975 5 6 0 2.904595 -0.706067 0.424022 6 6 0 1.830098 -1.408218 -0.098845 7 6 0 -0.574048 -1.322245 -0.888337 8 6 0 -0.574102 1.322115 -0.888427 9 1 0 1.820171 2.496541 -0.085738 10 1 0 3.754860 1.237545 0.849327 11 1 0 3.754912 -1.237383 0.849410 12 1 0 1.820274 -2.496522 -0.085569 13 1 0 -1.021381 -1.166022 -1.874562 14 1 0 -1.021413 1.165814 -1.874652 15 1 0 -0.670889 2.373880 -0.627070 16 1 0 -0.670808 -2.373988 -0.626891 17 16 0 -1.689746 -0.000001 0.265419 18 8 0 -1.385092 0.000071 1.677084 19 8 0 -3.057291 -0.000002 -0.187923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418015 0.000000 3 C 2.448106 1.414017 0.000000 4 C 2.806863 2.424026 1.385983 0.000000 5 C 2.424028 2.806861 2.428670 1.412232 0.000000 6 C 1.414019 2.448105 2.816454 2.428670 1.385983 7 C 1.458374 2.424169 3.722675 4.235253 3.768676 8 C 2.424172 1.458377 2.531917 3.768677 4.235255 9 H 3.432022 2.167610 1.088429 2.154336 3.419434 10 H 3.895858 3.415877 2.152505 1.089169 2.163669 11 H 3.415878 3.895856 3.406435 2.163669 1.089169 12 H 2.167610 3.432021 3.904794 3.419434 2.154336 13 H 2.188791 2.845589 4.232049 4.919494 4.572564 14 H 2.845591 2.188789 3.367893 4.572557 4.919490 15 H 3.384232 2.172663 2.732405 4.082872 4.834766 16 H 2.172662 3.384227 4.564887 4.834766 4.082877 17 S 2.673530 2.673505 3.808514 4.650969 4.650984 18 O 3.210821 3.210793 3.933734 4.524380 4.524402 19 O 3.874277 3.874245 5.086950 6.034636 6.034658 6 7 8 9 10 6 C 0.000000 7 C 2.531918 0.000000 8 C 3.722679 2.644360 0.000000 9 H 3.904794 4.578162 2.784982 0.000000 10 H 3.406435 5.320850 4.665496 2.490470 0.000000 11 H 2.152505 4.665497 5.320852 4.308122 2.474928 12 H 1.088429 2.784986 4.578167 4.993063 4.308122 13 H 3.367902 1.094144 2.713550 4.968770 6.000766 14 H 4.232051 2.713557 1.094147 3.611876 5.498909 15 H 4.564891 3.706613 1.088065 2.552149 4.801902 16 H 2.732412 1.088062 3.706606 5.497260 5.899909 17 S 3.808551 2.079486 2.079426 4.321521 5.613929 18 O 3.933783 2.997949 2.997891 4.428726 5.351227 19 O 5.087001 2.899207 2.899125 5.480219 7.000915 11 12 13 14 15 11 H 0.000000 12 H 2.490470 0.000000 13 H 5.498917 3.611887 0.000000 14 H 6.000763 4.968774 2.331837 0.000000 15 H 5.899909 5.497267 3.769614 1.771652 0.000000 16 H 4.801910 2.552163 1.771655 3.769619 4.747868 17 S 5.613952 4.321580 2.527021 2.526994 2.733115 18 O 5.351260 4.428803 3.755828 3.755802 3.384403 19 O 7.000949 5.480304 2.889512 2.889460 3.394566 16 17 18 19 16 H 0.000000 17 S 2.733178 0.000000 18 O 3.384473 1.444165 0.000000 19 O 3.394673 1.440729 2.504896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629489 0.7185407 0.6681829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5729826079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345353912652E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 0.001473116 0.000502224 0.008404497 2 6 0.001473443 -0.000501130 0.008404453 3 6 -0.002611912 -0.000213341 -0.004712411 4 6 0.001919507 -0.003243234 -0.001373918 5 6 0.001919147 0.003243169 -0.001374194 6 6 -0.002612487 0.000213133 -0.004712471 7 6 -0.028299465 0.021716571 0.029268671 8 6 -0.028296120 -0.021712108 0.029268690 9 1 -0.000042674 -0.000034956 -0.000114567 10 1 -0.000166638 0.000134438 0.000031717 11 1 -0.000166660 -0.000134470 0.000031716 12 1 -0.000042748 0.000034967 -0.000114559 13 1 0.001634416 -0.001566306 -0.000083861 14 1 0.001634220 0.001566379 -0.000083798 15 1 -0.002299157 -0.001789863 0.003003221 16 1 -0.002299639 0.001790381 0.003003439 17 16 0.046509952 -0.000002126 -0.053778080 18 8 -0.000042403 -0.000001879 -0.017278410 19 8 0.010316102 -0.000001847 0.002209863 ------------------------------------------------------------------- Cartesian Forces: Max 0.053778080 RMS 0.013248525 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 = 0.002283941 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44273 # 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 0.725432 -0.708903 -0.632984 2 6 0 0.725405 0.708839 -0.633033 3 6 0 1.828938 1.408196 -0.100984 4 6 0 2.905384 0.704817 0.423299 5 6 0 2.905413 -0.704720 0.423346 6 6 0 1.828996 -1.408178 -0.100888 7 6 0 -0.586286 -1.312792 -0.875375 8 6 0 -0.586338 1.312665 -0.875465 9 1 0 1.820010 2.496420 -0.086391 10 1 0 3.754018 1.238238 0.849423 11 1 0 3.754069 -1.238077 0.849506 12 1 0 1.820113 -2.496402 -0.086223 13 1 0 -1.013691 -1.174078 -1.874597 14 1 0 -1.013724 1.173870 -1.874687 15 1 0 -0.683014 2.364548 -0.611048 16 1 0 -0.682936 -2.364653 -0.610868 17 16 0 -1.682107 -0.000001 0.256522 18 8 0 -1.385005 0.000071 1.671214 19 8 0 -3.053805 -0.000002 -0.187285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445988 1.410660 0.000000 4 C 2.804733 2.422428 1.388650 0.000000 5 C 2.422430 2.804731 2.428607 1.409537 0.000000 6 C 1.410661 2.445987 2.816374 2.428607 1.388650 7 C 1.464254 2.422036 3.719780 4.236633 3.774704 8 C 2.422040 1.464258 2.538209 3.774704 4.236635 9 H 3.430883 2.166200 1.088359 2.155843 3.418366 10 H 3.893741 3.413273 2.153623 1.089174 2.162581 11 H 3.413275 3.893739 3.407685 2.162581 1.089174 12 H 2.166201 3.430883 3.904635 3.418367 2.155843 13 H 2.186902 2.848037 4.230175 4.916271 4.567298 14 H 2.848039 2.186899 3.358818 4.567292 4.916268 15 H 3.380874 2.173822 2.735814 4.086708 4.833962 16 H 2.173821 3.380868 4.561127 4.833962 4.086713 17 S 2.662707 2.662683 3.799772 4.644315 4.644330 18 O 3.204047 3.204019 3.931021 4.523427 4.523449 19 O 3.870895 3.870863 5.082485 6.031710 6.031731 6 7 8 9 10 6 C 0.000000 7 C 2.538211 0.000000 8 C 3.719784 2.625457 0.000000 9 H 3.904636 4.574151 2.795429 0.000000 10 H 3.407686 5.321740 4.671131 2.489810 0.000000 11 H 2.153623 4.671133 5.321742 4.308475 2.476315 12 H 1.088359 2.795434 4.574156 4.992822 4.308475 13 H 3.358826 1.095610 2.713814 4.969919 5.997550 14 H 4.230176 2.713820 1.095613 3.602386 5.491473 15 H 4.561132 3.688097 1.088908 2.560817 4.805081 16 H 2.735822 1.088906 3.688090 5.492708 5.899138 17 S 3.799809 2.050716 2.050658 4.314457 5.606802 18 O 3.931069 2.974336 2.974280 4.426404 5.349575 19 O 5.082536 2.878461 2.878382 5.476895 6.996746 11 12 13 14 15 11 H 0.000000 12 H 2.489810 0.000000 13 H 5.491481 3.602398 0.000000 14 H 5.997547 4.969923 2.347948 0.000000 15 H 5.899139 5.492716 3.771973 1.767447 0.000000 16 H 4.805089 2.560833 1.767450 3.771976 4.729201 17 S 5.606824 4.314515 2.523273 2.523245 2.709605 18 O 5.349607 4.426482 3.753568 3.753541 3.360397 19 O 6.996779 5.476980 2.896126 2.896073 3.375104 16 17 18 19 16 H 0.000000 17 S 2.709665 0.000000 18 O 3.360463 1.445553 0.000000 19 O 3.375206 1.441707 2.497782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803313 0.7205714 0.6695271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9134774198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404794183313E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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= 45 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 0.000327017 0.000068520 0.008745444 2 6 0.000327432 -0.000067385 0.008745320 3 6 -0.002329744 0.000039208 -0.004492535 4 6 0.001764033 -0.002809349 -0.001690345 5 6 0.001763669 0.002809242 -0.001690605 6 6 -0.002330361 -0.000039373 -0.004492600 7 6 -0.026875215 0.020926618 0.029047129 8 6 -0.026871524 -0.020921667 0.029046674 9 1 -0.000019682 -0.000010753 -0.000133950 10 1 -0.000152743 0.000129451 0.000004146 11 1 -0.000152769 -0.000129487 0.000004143 12 1 -0.000019761 0.000010765 -0.000133939 13 1 0.001344028 -0.001508938 0.000246928 14 1 0.001343862 0.001509038 0.000246932 15 1 -0.002302797 -0.001749915 0.003070369 16 1 -0.002303289 0.001750464 0.003070597 17 16 0.045252266 -0.000002526 -0.053169650 18 8 0.000584108 -0.000001974 -0.018038795 19 8 0.010651468 -0.000001939 0.001614738 ------------------------------------------------------------------- Cartesian Forces: Max 0.053169650 RMS 0.012977817 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= -0.0000934227 Current lowest Hessian eigenvalue = 0.0004008364 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 = 0.001994176 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68701 # 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 0.725360 -0.708931 -0.628924 2 6 0 0.725334 0.708867 -0.628973 3 6 0 1.827929 1.408265 -0.102974 4 6 0 2.906148 0.703630 0.422455 5 6 0 2.906177 -0.703533 0.422502 6 6 0 1.827986 -1.408248 -0.102878 7 6 0 -0.598157 -1.303528 -0.862225 8 6 0 -0.598208 1.303403 -0.862315 9 1 0 1.819962 2.496421 -0.087182 10 1 0 3.753236 1.238915 0.849350 11 1 0 3.753287 -1.238754 0.849433 12 1 0 1.820064 -2.496403 -0.087013 13 1 0 -1.007333 -1.182082 -1.872897 14 1 0 -1.007366 1.181875 -1.872987 15 1 0 -0.695397 2.355251 -0.594265 16 1 0 -0.695322 -2.355353 -0.594084 17 16 0 -1.674521 -0.000002 0.247534 18 8 0 -1.384690 0.000070 1.664953 19 8 0 -3.050134 -0.000003 -0.186851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444340 1.407674 0.000000 4 C 2.802956 2.421049 1.391094 0.000000 5 C 2.421051 2.802954 2.428669 1.407163 0.000000 6 C 1.407676 2.444339 2.816513 2.428670 1.391094 7 C 1.469583 2.419870 3.717012 4.237835 3.780328 8 C 2.419875 1.469586 2.544353 3.780327 4.237837 9 H 3.430149 2.164970 1.088300 2.157228 3.417506 10 H 3.891970 3.410950 2.154625 1.089186 2.161669 11 H 3.410952 3.891968 3.408928 2.161668 1.089186 12 H 2.164971 3.430148 3.904709 3.417507 2.157228 13 H 2.184849 2.850469 4.228621 4.913236 4.562173 14 H 2.850471 2.184847 3.350089 4.562167 4.913233 15 H 3.377716 2.174916 2.739584 4.090562 4.833354 16 H 2.174915 3.377710 4.557719 4.833354 4.090568 17 S 2.651450 2.651427 3.791203 4.637696 4.637711 18 O 3.196383 3.196356 3.928040 4.522178 4.522199 19 O 3.866829 3.866798 5.077967 6.028570 6.028591 6 7 8 9 10 6 C 0.000000 7 C 2.544355 0.000000 8 C 3.717016 2.606931 0.000000 9 H 3.904709 4.570296 2.805649 0.000000 10 H 3.408929 5.322417 4.676432 2.489169 0.000000 11 H 2.154625 4.676434 5.322419 4.308889 2.477669 12 H 1.088300 2.805655 4.570302 4.992825 4.308890 13 H 3.350097 1.097102 2.714093 4.971294 5.994570 14 H 4.228622 2.714097 1.097105 3.593176 5.484315 15 H 4.557724 3.669867 1.089808 2.569843 4.808385 16 H 2.739593 1.089805 3.669860 5.488471 5.898468 17 S 3.791240 2.022203 2.022147 4.307618 5.599789 18 O 3.928088 2.950361 2.950308 4.423974 5.347731 19 O 5.078018 2.857884 2.857808 5.473564 6.992458 11 12 13 14 15 11 H 0.000000 12 H 2.489170 0.000000 13 H 5.484323 3.593187 0.000000 14 H 5.994567 4.971297 2.363957 0.000000 15 H 5.898468 5.488479 3.774246 1.763312 0.000000 16 H 4.808394 2.569860 1.763315 3.774248 4.710604 17 S 5.599811 4.307675 2.517674 2.517646 2.685987 18 O 5.347763 4.424050 3.749169 3.749141 3.335576 19 O 6.992491 5.473648 2.900535 2.900482 3.355294 16 17 18 19 16 H 0.000000 17 S 2.686043 0.000000 18 O 3.335640 1.446747 0.000000 19 O 3.355392 1.442568 2.490559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980371 0.7226849 0.6708694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2662686626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462388580573E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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= 42 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 -0.000715621 -0.000224552 0.009009255 2 6 -0.000715101 0.000225741 0.009009036 3 6 -0.002061212 0.000268564 -0.004202323 4 6 0.001573965 -0.002362780 -0.002010598 5 6 0.001573597 0.002362626 -0.002010847 6 6 -0.002061887 -0.000268675 -0.004202389 7 6 -0.024993932 0.019555942 0.028291100 8 6 -0.024989954 -0.019550580 0.028290133 9 1 0.000000612 0.000011464 -0.000156987 10 1 -0.000134465 0.000120141 -0.000031345 11 1 -0.000134497 -0.000120183 -0.000031351 12 1 0.000000528 -0.000011452 -0.000156977 13 1 0.001047555 -0.001449995 0.000531582 14 1 0.001047434 0.001450131 0.000531520 15 1 -0.002251300 -0.001666763 0.003095720 16 1 -0.002251795 0.001667335 0.003095960 17 16 0.043062357 -0.000002897 -0.051504791 18 8 0.001261614 -0.000002044 -0.018449188 19 8 0.010742104 -0.000002022 0.000902489 ------------------------------------------------------------------- Cartesian Forces: Max 0.051504791 RMS 0.012462874 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 = 0.001786158 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93129 # 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 0.724812 -0.709076 -0.624547 2 6 0 0.724786 0.709013 -0.624596 3 6 0 1.826992 1.408441 -0.104913 4 6 0 2.906855 0.702596 0.421414 5 6 0 2.906883 -0.702498 0.421461 6 6 0 1.827049 -1.408423 -0.104818 7 6 0 -0.609643 -1.294573 -0.848884 8 6 0 -0.609691 1.294451 -0.848974 9 1 0 1.820017 2.496541 -0.088154 10 1 0 3.752529 1.239563 0.849049 11 1 0 3.752580 -1.239402 0.849131 12 1 0 1.820119 -2.496523 -0.087985 13 1 0 -1.002286 -1.190192 -1.869592 14 1 0 -1.002320 1.189986 -1.869683 15 1 0 -0.707968 2.346067 -0.576590 16 1 0 -0.707896 -2.346165 -0.576407 17 16 0 -1.667016 -0.000002 0.238473 18 8 0 -1.384109 0.000069 1.658288 19 8 0 -3.046286 -0.000004 -0.186670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443091 1.405037 0.000000 4 C 2.801457 2.419835 1.393321 0.000000 5 C 2.419837 2.801455 2.428847 1.405094 0.000000 6 C 1.405038 2.443090 2.816864 2.428848 1.393321 7 C 1.474416 2.417718 3.714426 4.238878 3.785536 8 C 2.417723 1.474419 2.550303 3.785535 4.238880 9 H 3.429748 2.163922 1.088252 2.158499 3.416846 10 H 3.890468 3.408862 2.155518 1.089206 2.160914 11 H 3.408864 3.890467 3.410156 2.160913 1.089206 12 H 2.163923 3.429747 3.905006 3.416846 2.158499 13 H 2.182769 2.853029 4.227505 4.910472 4.557234 14 H 2.853031 2.182767 3.341727 4.557228 4.910469 15 H 3.374768 2.176014 2.743655 4.094381 4.832909 16 H 2.176013 3.374761 4.554671 4.832909 4.094388 17 S 2.639778 2.639755 3.782819 4.631134 4.631149 18 O 3.187753 3.187726 3.924737 4.520594 4.520615 19 O 3.862085 3.862055 5.073385 6.025222 6.025243 6 7 8 9 10 6 C 0.000000 7 C 2.550306 0.000000 8 C 3.714431 2.589023 0.000000 9 H 3.905006 4.566672 2.815555 0.000000 10 H 3.410156 5.322909 4.681373 2.488563 0.000000 11 H 2.155518 4.681377 5.322911 4.309359 2.478964 12 H 1.088252 2.815562 4.566679 4.993064 4.309359 13 H 3.341735 1.098595 2.714635 4.973019 5.991910 14 H 4.227506 2.714638 1.098598 3.584204 5.477458 15 H 4.554677 3.652132 1.090756 2.579132 4.811739 16 H 2.743666 1.090754 3.652125 5.484573 5.897861 17 S 3.782854 1.994065 1.994013 4.301024 5.592923 18 O 3.924784 2.926056 2.926006 4.421408 5.345677 19 O 5.073435 2.837546 2.837473 5.470224 6.988070 11 12 13 14 15 11 H 0.000000 12 H 2.488563 0.000000 13 H 5.477466 3.584215 0.000000 14 H 5.991907 4.973023 2.380178 0.000000 15 H 5.897861 5.484582 3.776719 1.759334 0.000000 16 H 4.811750 2.579151 1.759337 3.776720 4.692232 17 S 5.592945 4.301081 2.510449 2.510421 2.662357 18 O 5.345708 4.421483 3.742787 3.742759 3.309917 19 O 6.988103 5.470306 2.902880 2.902827 3.335239 16 17 18 19 16 H 0.000000 17 S 2.662409 0.000000 18 O 3.309976 1.447726 0.000000 19 O 3.335332 1.443307 2.483285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160238 0.7248847 0.6722047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6303908239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517162552320E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-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 -0.001619407 -0.000402580 0.009195827 2 6 -0.001618762 0.000403836 0.009195506 3 6 -0.001820182 0.000463962 -0.003858718 4 6 0.001362776 -0.001929602 -0.002326651 5 6 0.001362396 0.001929392 -0.002326895 6 6 -0.001820924 -0.000464014 -0.003858782 7 6 -0.022735506 0.017650784 0.027038341 8 6 -0.022731315 -0.017645108 0.027036843 9 1 0.000017462 0.000030596 -0.000182717 10 1 -0.000112332 0.000107307 -0.000074355 11 1 -0.000112368 -0.000107355 -0.000074366 12 1 0.000017371 -0.000030585 -0.000182707 13 1 0.000766007 -0.001399963 0.000759269 14 1 0.000765940 0.001400138 0.000759142 15 1 -0.002146346 -0.001543809 0.003080980 16 1 -0.002146835 0.001544396 0.003081229 17 16 0.040019544 -0.000003210 -0.048859416 18 8 0.001969508 -0.000002089 -0.018490366 19 8 0.010582972 -0.000002096 0.000087837 ------------------------------------------------------------------- Cartesian Forces: Max 0.048859416 RMS 0.011726432 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 = 0.001652165 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17557 # 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 0.723795 -0.709301 -0.619779 2 6 0 0.723770 0.709239 -0.619829 3 6 0 1.826104 1.408720 -0.106804 4 6 0 2.907501 0.701702 0.420138 5 6 0 2.907529 -0.701605 0.420185 6 6 0 1.826161 -1.408703 -0.106708 7 6 0 -0.620712 -1.286075 -0.835345 8 6 0 -0.620758 1.285956 -0.835437 9 1 0 1.820167 2.496775 -0.089359 10 1 0 3.751918 1.240170 0.848438 11 1 0 3.751969 -1.240009 0.848521 12 1 0 1.820269 -2.496757 -0.089190 13 1 0 -0.998494 -1.198637 -1.864800 14 1 0 -0.998528 1.198431 -1.864892 15 1 0 -0.720645 2.337089 -0.557850 16 1 0 -0.720575 -2.337183 -0.557666 17 16 0 -1.659633 -0.000003 0.229356 18 8 0 -1.383209 0.000068 1.651200 19 8 0 -3.042270 -0.000004 -0.186809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442180 1.402715 0.000000 4 C 2.800166 2.418733 1.395335 0.000000 5 C 2.418735 2.800164 2.429130 1.403308 0.000000 6 C 1.402717 2.442178 2.817423 2.429130 1.395336 7 C 1.478796 2.415648 3.712088 4.239786 3.790310 8 C 2.415653 1.478798 2.555995 3.790307 4.239787 9 H 3.429622 2.163048 1.088211 2.159668 3.416377 10 H 3.889168 3.406960 2.156306 1.089233 2.160297 11 H 3.406962 3.889166 3.411358 2.160297 1.089233 12 H 2.163048 3.429621 3.905521 3.416377 2.159668 13 H 2.180781 2.855894 4.226963 4.908057 4.552496 14 H 2.855897 2.180780 3.333713 4.552490 4.908055 15 H 3.372052 2.177170 2.747952 4.098096 4.832583 16 H 2.177169 3.372044 4.551994 4.832584 4.098103 17 S 2.627711 2.627689 3.774635 4.624662 4.624677 18 O 3.178052 3.178026 3.921042 4.518627 4.518648 19 O 3.856659 3.856629 5.068725 6.021674 6.021694 6 7 8 9 10 6 C 0.000000 7 C 2.556000 0.000000 8 C 3.712094 2.572031 0.000000 9 H 3.905521 4.563370 2.825037 0.000000 10 H 3.411359 5.323244 4.685918 2.488007 0.000000 11 H 2.156306 4.685922 5.323246 4.309876 2.480179 12 H 1.088211 2.825046 4.563377 4.993533 4.309877 13 H 3.333720 1.100065 2.715782 4.975250 5.989646 14 H 4.226964 2.715784 1.100068 3.575369 5.470890 15 H 4.552000 3.635149 1.091748 2.588573 4.815049 16 H 2.747963 1.091745 3.635142 5.481044 5.897269 17 S 3.774670 1.966451 1.966402 4.294705 5.586249 18 O 3.921088 2.901460 2.901413 4.418677 5.343389 19 O 5.068774 2.817538 2.817470 5.466874 6.983607 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 5.470898 3.575379 0.000000 14 H 5.989643 4.975254 2.397068 0.000000 15 H 5.897269 5.481054 3.779772 1.755596 0.000000 16 H 4.815060 2.588595 1.755599 3.779771 4.674273 17 S 5.586271 4.294761 2.501863 2.501835 2.638824 18 O 5.343420 4.418751 3.734589 3.734562 3.283376 19 O 6.983639 5.466955 2.903342 2.903290 3.315060 16 17 18 19 16 H 0.000000 17 S 2.638872 0.000000 18 O 3.283431 1.448464 0.000000 19 O 3.315149 1.443911 2.476037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342311 0.7271756 0.6735259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0045342235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= -0.000194 0.000000 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568243956516E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 -0.002363533 -0.000493479 0.009298293 2 6 -0.002362767 0.000494813 0.009297863 3 6 -0.001613008 0.000618611 -0.003473446 4 6 0.001143705 -0.001527900 -0.002630457 5 6 0.001143303 0.001527633 -0.002630703 6 6 -0.001613837 -0.000618607 -0.003473503 7 6 -0.020165362 0.015264750 0.025323979 8 6 -0.020161059 -0.015258891 0.025321970 9 1 0.000030640 0.000046063 -0.000209784 10 1 -0.000086620 0.000091740 -0.000124518 11 1 -0.000086661 -0.000091796 -0.000124535 12 1 0.000030541 -0.000046049 -0.000209773 13 1 0.000515923 -0.001365930 0.000924790 14 1 0.000515915 0.001366141 0.000924600 15 1 -0.001990020 -0.001385018 0.003026838 16 1 -0.001990495 0.001385610 0.003027090 17 16 0.036198100 -0.000003418 -0.045312234 18 8 0.002685237 -0.000002109 -0.018143517 19 8 0.010169997 -0.000002164 -0.000812955 ------------------------------------------------------------------- Cartesian Forces: Max 0.045312234 RMS 0.010791045 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 = 0.001592524 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41983 # 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 0.722306 -0.709582 -0.614526 2 6 0 0.722281 0.709521 -0.614576 3 6 0 1.825240 1.409101 -0.108647 4 6 0 2.908086 0.700940 0.418573 5 6 0 2.908114 -0.700842 0.418620 6 6 0 1.825296 -1.409084 -0.108552 7 6 0 -0.631314 -1.278229 -0.821603 8 6 0 -0.631358 1.278113 -0.821696 9 1 0 1.820409 2.497123 -0.090860 10 1 0 3.751433 1.240723 0.847409 11 1 0 3.751484 -1.240563 0.847491 12 1 0 1.820510 -2.497105 -0.090692 13 1 0 -0.995862 -1.207732 -1.858620 14 1 0 -0.995896 1.207528 -1.858713 15 1 0 -0.733314 2.328436 -0.537817 16 1 0 -0.733247 -2.328527 -0.537632 17 16 0 -1.652430 -0.000004 0.220207 18 8 0 -1.381922 0.000067 1.643666 19 8 0 -3.038100 -0.000005 -0.187358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419103 0.000000 3 C 2.441556 1.400677 0.000000 4 C 2.799018 2.417688 1.397143 0.000000 5 C 2.417690 2.799015 2.429504 1.401782 0.000000 6 C 1.400678 2.441555 2.818185 2.429505 1.397144 7 C 1.482744 2.413758 3.710082 4.240578 3.794613 8 C 2.413765 1.482746 2.561342 3.794610 4.240580 9 H 3.429725 2.162333 1.088178 2.160750 3.416088 10 H 3.888001 3.405193 2.156992 1.089266 2.159797 11 H 3.405195 3.887999 3.412526 2.159797 1.089266 12 H 2.162334 3.429724 3.906250 3.416088 2.160750 13 H 2.178997 2.859286 4.227155 4.906062 4.547944 14 H 2.859289 2.178996 3.325985 4.547938 4.906060 15 H 3.369610 2.178425 2.752374 4.101612 4.832318 16 H 2.178424 3.369602 4.549698 4.832319 4.101620 17 S 2.615272 2.615251 3.766684 4.618330 4.618344 18 O 3.167145 3.167120 3.916870 4.516220 4.516240 19 O 3.850536 3.850507 5.063976 6.017941 6.017961 6 7 8 9 10 6 C 0.000000 7 C 2.561348 0.000000 8 C 3.710088 2.556343 0.000000 9 H 3.906250 4.560506 2.833949 0.000000 10 H 3.412527 5.323457 4.690007 2.487518 0.000000 11 H 2.156992 4.690012 5.323459 4.310435 2.481286 12 H 1.088178 2.833960 4.560515 4.994228 4.310435 13 H 3.325991 1.101485 2.717996 4.978183 5.987849 14 H 4.227156 2.717997 1.101488 3.566502 5.464552 15 H 4.549705 3.619251 1.092777 2.598023 4.818187 16 H 2.752386 1.092774 3.619244 5.477925 5.896630 17 S 3.766718 1.939563 1.939519 4.288708 5.579831 18 O 3.916915 2.876631 2.876588 4.415744 5.340842 19 O 5.064024 2.797989 2.797924 5.463522 6.979105 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 5.464559 3.566512 0.000000 14 H 5.987847 4.978187 2.415259 0.000000 15 H 5.896630 5.477936 3.783905 1.752185 0.000000 16 H 4.818199 2.598047 1.752187 3.783903 4.656963 17 S 5.579852 4.288762 2.492230 2.492203 2.615532 18 O 5.340872 4.415817 3.724759 3.724733 3.255897 19 O 6.979137 5.463601 2.902147 2.902096 3.294921 16 17 18 19 16 H 0.000000 17 S 2.615575 0.000000 18 O 3.255947 1.448934 0.000000 19 O 3.295004 1.444366 2.468922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525678 0.7295632 0.6748220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3867525648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614871140188E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 -0.002935426 -0.000522917 0.009303635 2 6 -0.002934539 0.000524340 0.009303095 3 6 -0.001440284 0.000728479 -0.003054435 4 6 0.000930672 -0.001169628 -0.002913470 5 6 0.000930246 0.001169299 -0.002913725 6 6 -0.001441214 -0.000728407 -0.003054475 7 6 -0.017347233 0.012469098 0.023189241 8 6 -0.017342939 -0.012463218 0.023186785 9 1 0.000040245 0.000057446 -0.000236381 10 1 -0.000057322 0.000074264 -0.000181310 11 1 -0.000057370 -0.000074330 -0.000181337 12 1 0.000040136 -0.000057433 -0.000236370 13 1 0.000309931 -0.001351484 0.001027052 14 1 0.000309978 0.001351727 0.001026808 15 1 -0.001784948 -0.001195426 0.002932800 16 1 -0.001785397 0.001196008 0.002933053 17 16 0.031682892 -0.000003500 -0.040959168 18 8 0.003381830 -0.000002099 -0.017391503 19 8 0.009500741 -0.000002217 -0.001780296 ------------------------------------------------------------------- Cartesian Forces: Max 0.040959168 RMS 0.009684018 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 = 0.001616208 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66408 # 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 0.720326 -0.709904 -0.608664 2 6 0 0.720302 0.709843 -0.608714 3 6 0 1.824371 1.409585 -0.110440 4 6 0 2.908614 0.700295 0.416647 5 6 0 2.908642 -0.700198 0.416694 6 6 0 1.824427 -1.409567 -0.110344 7 6 0 -0.641366 -1.271298 -0.807656 8 6 0 -0.641407 1.271186 -0.807750 9 1 0 1.820740 2.497584 -0.092737 10 1 0 3.751124 1.241208 0.845801 11 1 0 3.751175 -1.241048 0.845883 12 1 0 1.820840 -2.497565 -0.092568 13 1 0 -0.994254 -1.217909 -1.851128 14 1 0 -0.994287 1.217707 -1.851223 15 1 0 -0.745808 2.320271 -0.516202 16 1 0 -0.745744 -2.320358 -0.516014 17 16 0 -1.645492 -0.000005 0.211059 18 8 0 -1.380158 0.000066 1.635669 19 8 0 -3.033800 -0.000006 -0.188446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419747 0.000000 3 C 2.441183 1.398887 0.000000 4 C 2.797950 2.416644 1.398747 0.000000 5 C 2.416646 2.797948 2.429958 1.400493 0.000000 6 C 1.398888 2.441181 2.819152 2.429959 1.398748 7 C 1.486260 2.412185 3.708518 4.241280 3.798387 8 C 2.412192 1.486261 2.566215 3.798383 4.241281 9 H 3.430024 2.161762 1.088149 2.161756 3.415971 10 H 3.886906 3.403505 2.157574 1.089304 2.159390 11 H 3.403507 3.886904 3.413646 2.159390 1.089304 12 H 2.161763 3.430023 3.907192 3.415972 2.161756 13 H 2.177515 2.863481 4.228282 4.904558 4.543527 14 H 2.863484 2.177515 3.318430 4.543522 4.904556 15 H 3.367501 2.179797 2.756776 4.104793 4.832032 16 H 2.179796 3.367492 4.547797 4.832032 4.104802 17 S 2.602498 2.602478 3.759023 4.612219 4.612233 18 O 3.154856 3.154832 3.912115 4.513302 4.513322 19 O 3.843696 3.843669 5.059137 6.014054 6.014074 6 7 8 9 10 6 C 0.000000 7 C 2.566222 0.000000 8 C 3.708524 2.542484 0.000000 9 H 3.907192 4.558239 2.842088 0.000000 10 H 3.413647 5.323587 4.693555 2.487110 0.000000 11 H 2.157574 4.693562 5.323589 4.311027 2.482256 12 H 1.088149 2.842101 4.558249 4.995149 4.311027 13 H 3.318437 1.102821 2.721899 4.982070 5.986593 14 H 4.228283 2.721899 1.102824 3.557349 5.458335 15 H 4.547804 3.604889 1.093838 2.607284 4.820978 16 H 2.756789 1.093835 3.604883 5.475268 5.895856 17 S 3.759056 1.913697 1.913657 4.283107 5.573776 18 O 3.912160 2.851669 2.851630 4.412565 5.338013 19 O 5.059183 2.779091 2.779031 5.460190 6.974631 11 12 13 14 15 11 H 0.000000 12 H 2.487110 0.000000 13 H 5.458342 3.557359 0.000000 14 H 5.986591 4.982074 2.435617 0.000000 15 H 5.895856 5.475280 3.789786 1.749192 0.000000 16 H 4.820991 2.607310 1.749194 3.789784 4.640629 17 S 5.573796 4.283160 2.481938 2.481914 2.592686 18 O 5.338043 4.412636 3.713508 3.713483 3.227429 19 O 6.974662 5.460268 2.899577 2.899529 3.275061 16 17 18 19 16 H 0.000000 17 S 2.592724 0.000000 18 O 3.227474 1.449109 0.000000 19 O 3.275138 1.444646 2.462098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708887 0.7320519 0.6760753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7738847529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656429298452E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.003326095 -0.000511935 0.009193018 2 6 -0.003325109 0.000513448 0.009192371 3 6 -0.001297628 0.000791110 -0.002607373 4 6 0.000739166 -0.000862091 -0.003166060 5 6 0.000738707 0.000861699 -0.003166331 6 6 -0.001298671 -0.000790975 -0.002607388 7 6 -0.014357892 0.009368558 0.020693315 8 6 -0.014353764 -0.009362861 0.020690525 9 1 0.000046548 0.000064401 -0.000260062 10 1 -0.000024203 0.000055779 -0.000243855 11 1 -0.000024256 -0.000055857 -0.000243890 12 1 0.000046426 -0.000064386 -0.000260052 13 1 0.000157062 -0.001356097 0.001068340 14 1 0.000157160 0.001356360 0.001068053 15 1 -0.001535085 -0.000982306 0.002797308 16 1 -0.001535498 0.000982865 0.002797558 17 16 0.026591604 -0.000003400 -0.035933926 18 8 0.004024190 -0.000002056 -0.016223376 19 8 0.008577339 -0.000002257 -0.002788174 ------------------------------------------------------------------- Cartesian Forces: Max 0.035933926 RMS 0.008443937 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 = 0.001738763 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90829 # 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 0.717826 -0.710257 -0.602043 2 6 0 0.717802 0.710197 -0.602094 3 6 0 1.823468 1.410170 -0.112169 4 6 0 2.909096 0.699758 0.414258 5 6 0 2.909124 -0.699661 0.414305 6 6 0 1.823523 -1.410152 -0.112073 7 6 0 -0.650728 -1.265640 -0.793520 8 6 0 -0.650766 1.265532 -0.793616 9 1 0 1.821164 2.498157 -0.095079 10 1 0 3.751075 1.241605 0.843385 11 1 0 3.751125 -1.241445 0.843466 12 1 0 1.821263 -2.498138 -0.094910 13 1 0 -0.993470 -1.229743 -1.842385 14 1 0 -0.993502 1.229543 -1.842482 15 1 0 -0.757853 2.312822 -0.492665 16 1 0 -0.757793 -2.312904 -0.492475 17 16 0 -1.638957 -0.000006 0.201970 18 8 0 -1.377799 0.000065 1.627211 19 8 0 -3.029421 -0.000008 -0.190255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441031 1.397314 0.000000 4 C 2.796905 2.415544 1.400143 0.000000 5 C 2.415546 2.796902 2.430475 1.399419 0.000000 6 C 1.397315 2.441029 2.820322 2.430476 1.400143 7 C 1.489313 2.411110 3.707539 4.241917 3.801541 8 C 2.411117 1.489314 2.570433 3.801536 4.241918 9 H 3.430493 2.161312 1.088124 2.162698 3.416016 10 H 3.885823 3.401844 2.158046 1.089346 2.159051 11 H 3.401847 3.885820 3.414698 2.159051 1.089346 12 H 2.161313 3.430492 3.908346 3.416017 2.162698 13 H 2.176430 2.868822 4.230594 4.903614 4.539149 14 H 2.868825 2.176430 3.310881 4.539144 4.903612 15 H 3.365798 2.181270 2.760938 4.107433 4.831601 16 H 2.181269 3.365789 4.546297 4.831601 4.107442 17 S 2.589463 2.589443 3.751755 4.606465 4.606478 18 O 3.140983 3.140960 3.906654 4.509800 4.509819 19 O 3.836129 3.836102 5.054229 6.010083 6.010102 6 7 8 9 10 6 C 0.000000 7 C 2.570441 0.000000 8 C 3.707545 2.531172 0.000000 9 H 3.908347 4.556779 2.849167 0.000000 10 H 3.414699 5.323682 4.696439 2.486804 0.000000 11 H 2.158047 4.696447 5.323684 4.311640 2.483050 12 H 1.088124 2.849183 4.556789 4.996295 4.311641 13 H 3.310887 1.104029 2.728325 4.987231 5.985952 14 H 4.230596 2.728325 1.104031 3.547554 5.452067 15 H 4.546305 3.592685 1.094923 2.616056 4.823169 16 H 2.760952 1.094921 3.592679 5.473139 5.894823 17 S 3.751786 1.889293 1.889259 4.278024 5.568253 18 O 3.906698 2.826762 2.826728 4.409094 5.334899 19 O 5.054274 2.761148 2.761094 5.456927 6.970304 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 5.452074 3.547564 0.000000 14 H 5.985949 4.987236 2.459286 0.000000 15 H 5.894824 5.473151 3.798293 1.746720 0.000000 16 H 4.823184 2.616085 1.746722 3.798290 4.625726 17 S 5.568273 4.278075 2.471497 2.471475 2.570610 18 O 5.334929 4.409163 3.701113 3.701091 3.197976 19 O 6.970333 5.457003 2.896011 2.895966 3.255865 16 17 18 19 16 H 0.000000 17 S 2.570642 0.000000 18 O 3.198016 1.448970 0.000000 19 O 3.255936 1.444726 2.455817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889533 0.7346397 0.6772567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1604937039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692520323092E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003527695 -0.000476161 0.008942649 2 6 -0.003526641 0.000477757 0.008941913 3 6 -0.001176148 0.000805016 -0.002137949 4 6 0.000587708 -0.000609057 -0.003376754 5 6 0.000587208 0.000608599 -0.003377042 6 6 -0.001177305 -0.000804816 -0.002137928 7 6 -0.011305006 0.006125066 0.017930377 8 6 -0.011301226 -0.006119781 0.017927423 9 1 0.000049836 0.000066626 -0.000277485 10 1 0.000012973 0.000037303 -0.000310518 11 1 0.000012914 -0.000037394 -0.000310563 12 1 0.000049700 -0.000066609 -0.000277472 13 1 0.000062301 -0.001374010 0.001054405 14 1 0.000062436 0.001374279 0.001054092 15 1 -0.001247811 -0.000756664 0.002618363 16 1 -0.001248177 0.000757182 0.002618603 17 16 0.021106847 -0.000003087 -0.030436814 18 8 0.004563555 -0.000001975 -0.014646578 19 8 0.007414532 -0.000002274 -0.003798723 ------------------------------------------------------------------- Cartesian Forces: Max 0.030436814 RMS 0.007129243 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 = 0.001979590 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 = 4.15243 # 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 0.714776 -0.710636 -0.594506 2 6 0 0.714753 0.710577 -0.594557 3 6 0 1.822503 1.410853 -0.113799 4 6 0 2.909562 0.699316 0.411276 5 6 0 2.909589 -0.699220 0.411322 6 6 0 1.822556 -1.410836 -0.113703 7 6 0 -0.659181 -1.261725 -0.779261 8 6 0 -0.659216 1.261621 -0.779361 9 1 0 1.821685 2.498837 -0.097974 10 1 0 3.751420 1.241889 0.839833 11 1 0 3.751469 -1.241731 0.839914 12 1 0 1.821783 -2.498818 -0.097805 13 1 0 -0.993215 -1.243937 -1.832463 14 1 0 -0.993246 1.243740 -1.832564 15 1 0 -0.769004 2.306404 -0.466896 16 1 0 -0.768947 -2.306480 -0.466703 17 16 0 -1.633037 -0.000006 0.193049 18 8 0 -1.374714 0.000064 1.618357 19 8 0 -3.025067 -0.000009 -0.193034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441076 1.395931 0.000000 4 C 2.795826 2.414335 1.401316 0.000000 5 C 2.414337 2.795823 2.431032 1.398536 0.000000 6 C 1.395933 2.441074 2.821689 2.431034 1.401317 7 C 1.491842 2.410765 3.707327 4.242522 3.803949 8 C 2.410772 1.491842 2.573747 3.803943 4.242522 9 H 3.431109 2.160964 1.088099 2.163582 3.416210 10 H 3.884699 3.400163 2.158398 1.089390 2.158751 11 H 3.400166 3.884696 3.415653 2.158750 1.089391 12 H 2.160966 3.431107 3.909705 3.416210 2.163582 13 H 2.175818 2.875707 4.234381 4.903291 4.534663 14 H 2.875711 2.175818 3.303107 4.534658 4.903288 15 H 3.364582 2.182772 2.764524 4.109229 4.830847 16 H 2.182771 3.364573 4.545187 4.830848 4.109239 17 S 2.576327 2.576309 3.745055 4.601291 4.601303 18 O 3.125352 3.125330 3.900370 4.505665 4.505683 19 O 3.827871 3.827847 5.049331 6.006169 6.006187 6 7 8 9 10 6 C 0.000000 7 C 2.573757 0.000000 8 C 3.707333 2.523346 0.000000 9 H 3.909705 4.556389 2.854797 0.000000 10 H 3.415655 5.323810 4.698499 2.486619 0.000000 11 H 2.158399 4.698507 5.323812 4.312256 2.483621 12 H 1.088099 2.854815 4.556400 4.997656 4.312257 13 H 3.303113 1.105047 2.738321 4.994044 5.985988 14 H 4.234383 2.738320 1.105048 3.536652 5.445508 15 H 4.545195 3.583459 1.096020 2.623891 4.824413 16 H 2.764540 1.096018 3.583454 5.471601 5.893359 17 S 3.745085 1.867007 1.866979 4.273642 5.563543 18 O 3.900411 2.802262 2.802233 4.405295 5.331554 19 O 5.049374 2.744632 2.744583 5.453831 6.966341 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 5.445515 3.536662 0.000000 14 H 5.985986 4.994048 2.487677 0.000000 15 H 5.893360 5.471614 3.810507 1.744875 0.000000 16 H 4.824428 2.623921 1.744877 3.810505 4.612884 17 S 5.563562 4.273691 2.461592 2.461574 2.549825 18 O 5.331583 4.405362 3.687986 3.687967 3.167707 19 O 6.966369 5.453904 2.891973 2.891931 3.237957 16 17 18 19 16 H 0.000000 17 S 2.549852 0.000000 18 O 3.167740 1.448528 0.000000 19 O 3.238021 1.444579 2.450470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063682 0.7373057 0.6783181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5371904939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723066473550E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003534320 -0.000425585 0.008527825 2 6 -0.003533248 0.000427244 0.008527035 3 6 -0.001062393 0.000769955 -0.001655344 4 6 0.000498436 -0.000411159 -0.003532137 5 6 0.000497897 0.000410636 -0.003532436 6 6 -0.001063650 -0.000769694 -0.001655271 7 6 -0.008346825 0.002984272 0.015050992 8 6 -0.008343577 -0.002979637 0.015048090 9 1 0.000050271 0.000063918 -0.000284154 10 1 0.000054005 0.000020074 -0.000378209 11 1 0.000053940 -0.000020179 -0.000378263 12 1 0.000050119 -0.000063901 -0.000284138 13 1 0.000024874 -0.001392539 0.000995360 14 1 0.000025025 0.001392794 0.000995042 15 1 -0.000937599 -0.000535306 0.002395527 16 1 -0.000937906 0.000535768 0.002395752 17 16 0.015518033 -0.000002557 -0.024769695 18 8 0.004931360 -0.000001844 -0.012711541 19 8 0.006055558 -0.000002260 -0.004754434 ------------------------------------------------------------------- Cartesian Forces: Max 0.024769695 RMS 0.005826731 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 = 0.002351145 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39646 # 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 0.711190 -0.711033 -0.585946 2 6 0 0.711167 0.710976 -0.585998 3 6 0 1.821463 1.411618 -0.115261 4 6 0 2.910076 0.698961 0.407554 5 6 0 2.910102 -0.698865 0.407600 6 6 0 1.821516 -1.411600 -0.115166 7 6 0 -0.666430 -1.260067 -0.765039 8 6 0 -0.666462 1.259968 -0.765141 9 1 0 1.822305 2.499605 -0.101449 10 1 0 3.752366 1.242037 0.834735 11 1 0 3.752414 -1.241881 0.834815 12 1 0 1.822400 -2.499586 -0.101280 13 1 0 -0.993069 -1.261182 -1.821500 14 1 0 -0.993098 1.260988 -1.821604 15 1 0 -0.778600 2.301393 -0.438801 16 1 0 -0.778547 -2.301464 -0.438607 17 16 0 -1.628038 -0.000007 0.184477 18 8 0 -1.370804 0.000063 1.609295 19 8 0 -3.020929 -0.000011 -0.197083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422009 0.000000 3 C 2.441291 1.394722 0.000000 4 C 2.794678 2.412983 1.402246 0.000000 5 C 2.412986 2.794674 2.431596 1.397826 0.000000 6 C 1.394724 2.441288 2.823219 2.431598 1.402247 7 C 1.493770 2.411398 3.708062 4.243130 3.805471 8 C 2.411406 1.493769 2.575871 3.805465 4.243131 9 H 3.431837 2.160696 1.088074 2.164405 3.416525 10 H 3.883500 3.398440 2.158619 1.089435 2.158461 11 H 3.398442 3.883496 3.416471 2.158460 1.089435 12 H 2.160697 3.431836 3.911229 3.416526 2.164405 13 H 2.175719 2.884491 4.239894 4.903609 4.529882 14 H 2.884495 2.175719 3.294852 4.529877 4.903605 15 H 3.363901 2.184147 2.767075 4.109797 4.829541 16 H 2.184146 3.363892 4.544402 4.829541 4.109808 17 S 2.563415 2.563399 3.739197 4.597042 4.597054 18 O 3.107964 3.107945 3.893220 4.500952 4.500970 19 O 3.819093 3.819070 5.044616 6.002579 6.002596 6 7 8 9 10 6 C 0.000000 7 C 2.575882 0.000000 8 C 3.708069 2.520035 0.000000 9 H 3.911229 4.557333 2.858521 0.000000 10 H 3.416473 5.324054 4.699570 2.486574 0.000000 11 H 2.158619 4.699579 5.324056 4.312844 2.483918 12 H 1.088074 2.858541 4.557344 4.999190 4.312845 13 H 3.294858 1.105805 2.752955 5.002841 5.986722 14 H 4.239895 2.752955 1.105806 3.524145 5.438375 15 H 4.544410 3.578130 1.097105 2.630170 4.824290 16 H 2.767091 1.097103 3.578126 5.470682 5.891262 17 S 3.739225 1.847708 1.847686 4.270209 5.560059 18 O 3.893259 2.778765 2.778742 4.401170 5.328163 19 O 5.044657 2.730198 2.730156 5.451067 6.963106 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438381 3.524155 0.000000 14 H 5.986719 5.002845 2.522169 0.000000 15 H 5.891262 5.470696 3.827504 1.743731 0.000000 16 H 4.824306 2.630202 1.743732 3.827503 4.602857 17 S 5.560077 4.270255 2.453098 2.453084 2.531100 18 O 5.328190 4.401234 3.674749 3.674733 3.137121 19 O 6.963133 5.451136 2.888165 2.888128 3.222255 16 17 18 19 16 H 0.000000 17 S 2.531121 0.000000 18 O 3.137148 1.447852 0.000000 19 O 3.222312 1.444206 2.446612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225522 0.7399883 0.6791873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8890876430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= -0.000160 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748413681231E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-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 -0.003348996 -0.000365602 0.007935054 2 6 -0.003347968 0.000367277 0.007934264 3 6 -0.000939482 0.000689049 -0.001177244 4 6 0.000494508 -0.000265818 -0.003618902 5 6 0.000493938 0.000265236 -0.003619198 6 6 -0.000940807 -0.000688739 -0.001177112 7 6 -0.005697604 0.000278152 0.012273840 8 6 -0.005695041 -0.000274345 0.012271224 9 1 0.000047830 0.000056434 -0.000274801 10 1 0.000097450 0.000005547 -0.000441576 11 1 0.000097381 -0.000005664 -0.000441636 12 1 0.000047663 -0.000056415 -0.000274780 13 1 0.000035119 -0.001391479 0.000906562 14 1 0.000035263 0.001391699 0.000906260 15 1 -0.000630439 -0.000341182 0.002134207 16 1 -0.000630679 0.000341576 0.002134408 17 16 0.010247023 -0.000001858 -0.019349757 18 8 0.005039409 -0.000001665 -0.010548227 19 8 0.004595433 -0.000002203 -0.005572585 ------------------------------------------------------------------- Cartesian Forces: Max 0.019349757 RMS 0.004648483 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002843661 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 = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64034 # 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 0.707179 -0.711432 -0.576427 2 6 0 0.707158 0.711377 -0.576480 3 6 0 1.820376 1.412423 -0.116448 4 6 0 2.910758 0.698681 0.402983 5 6 0 2.910784 -0.698586 0.403028 6 6 0 1.820426 -1.412404 -0.116352 7 6 0 -0.672183 -1.260996 -0.751105 8 6 0 -0.672212 1.260900 -0.751210 9 1 0 1.823001 2.500411 -0.105366 10 1 0 3.754173 1.242035 0.827691 11 1 0 3.754220 -1.241880 0.827770 12 1 0 1.823094 -2.500391 -0.105197 13 1 0 -0.992531 -1.281772 -1.809749 14 1 0 -0.992558 1.281581 -1.809857 15 1 0 -0.785903 2.298076 -0.408788 16 1 0 -0.785853 -2.298142 -0.408590 17 16 0 -1.624303 -0.000008 0.176505 18 8 0 -1.366126 0.000061 1.600378 19 8 0 -3.017281 -0.000013 -0.202658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422809 0.000000 3 C 2.441627 1.393681 0.000000 4 C 2.793461 2.411506 1.402915 0.000000 5 C 2.411508 2.793457 2.432120 1.397268 0.000000 6 C 1.393682 2.441625 2.824827 2.432121 1.402916 7 C 1.495050 2.413158 3.709825 4.243786 3.806046 8 C 2.413165 1.495049 2.576602 3.806039 4.243786 9 H 3.432621 2.160485 1.088048 2.165148 3.416917 10 H 3.882235 3.396703 2.158704 1.089476 2.158160 11 H 3.396705 3.882231 3.417108 2.158159 1.089476 12 H 2.160486 3.432620 3.912831 3.416918 2.165148 13 H 2.176094 2.895262 4.247163 4.904492 4.524639 14 H 2.895264 2.176095 3.285932 4.524634 4.904488 15 H 3.363709 2.185170 2.768128 4.108813 4.827477 16 H 2.185169 3.363700 4.543794 4.827477 4.108824 17 S 2.551242 2.551228 3.734514 4.594153 4.594164 18 O 3.089222 3.089205 3.885364 4.495950 4.495967 19 O 3.810174 3.810153 5.040370 5.999719 5.999735 6 7 8 9 10 6 C 0.000000 7 C 2.576614 0.000000 8 C 3.709832 2.521896 0.000000 9 H 3.912831 4.559726 2.859998 0.000000 10 H 3.417110 5.324508 4.699593 2.486670 0.000000 11 H 2.158704 4.699602 5.324509 4.313362 2.483915 12 H 1.088048 2.860019 4.559737 5.000802 4.313363 13 H 3.285938 1.106247 2.772777 5.013686 5.988062 14 H 4.247163 2.772777 1.106247 3.509731 5.430440 15 H 4.543802 3.577304 1.098140 2.634271 4.822488 16 H 2.768145 1.098139 3.577301 5.470299 5.888385 17 S 3.734540 1.832234 1.832217 4.267956 5.558301 18 O 3.885401 2.757044 2.757026 4.396799 5.325129 19 O 5.040408 2.718521 2.718485 5.448845 6.961098 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430446 3.509740 0.000000 14 H 5.988058 5.013689 2.563352 0.000000 15 H 5.888386 5.470313 3.849766 1.743263 0.000000 16 H 4.822504 2.634304 1.743264 3.849765 4.596218 17 S 5.558318 4.267999 2.446887 2.446877 2.515288 18 O 5.325156 4.396859 3.662189 3.662178 3.107133 19 O 6.961124 5.448910 2.885353 2.885321 3.209790 16 17 18 19 16 H 0.000000 17 S 2.515304 0.000000 18 O 3.107154 1.447090 0.000000 19 O 3.209840 1.443660 2.444841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368621 0.7425674 0.6797753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1975519421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769324232423E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.002998150 -0.000299871 0.007183622 2 6 -0.002997230 0.000301506 0.007182901 3 6 -0.000791551 0.000572538 -0.000732353 4 6 0.000589907 -0.000166573 -0.003630436 5 6 0.000589327 0.000165944 -0.003630703 6 6 -0.000792884 -0.000572204 -0.000732159 7 6 -0.003577670 -0.001659971 0.009845903 8 6 -0.003575841 0.001662904 0.009843754 9 1 0.000042578 0.000045309 -0.000245528 10 1 0.000139861 -0.000004942 -0.000493238 11 1 0.000139789 0.000004816 -0.000493297 12 1 0.000042401 -0.000045290 -0.000245500 13 1 0.000072569 -0.001348179 0.000806847 14 1 0.000072688 0.001348349 0.000806579 15 1 -0.000362873 -0.000197007 0.001850613 16 1 -0.000363042 0.000197332 0.001850788 17 16 0.005777513 -0.000001126 -0.014629820 18 8 0.004802859 -0.000001442 -0.008380121 19 8 0.003189747 -0.000002093 -0.006157852 ------------------------------------------------------------------- Cartesian Forces: Max 0.014629820 RMS 0.003694442 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450697 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 = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88412 # 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 0.702983 -0.711807 -0.566221 2 6 0 0.702963 0.711755 -0.566275 3 6 0 1.819320 1.413200 -0.117248 4 6 0 2.911796 0.698465 0.397533 5 6 0 2.911821 -0.698371 0.397578 6 6 0 1.819369 -1.413181 -0.117152 7 6 0 -0.676357 -1.264322 -0.737679 8 6 0 -0.676384 1.264231 -0.737787 9 1 0 1.823726 2.501182 -0.109358 10 1 0 3.757085 1.241900 0.818485 11 1 0 3.757132 -1.241748 0.818564 12 1 0 1.823816 -2.501162 -0.109187 13 1 0 -0.991202 -1.305213 -1.797521 14 1 0 -0.991228 1.305024 -1.797633 15 1 0 -0.790516 2.296390 -0.377771 16 1 0 -0.790468 -2.296451 -0.377570 17 16 0 -1.622042 -0.000009 0.169342 18 8 0 -1.361001 0.000060 1.592014 19 8 0 -3.014383 -0.000015 -0.209842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423562 0.000000 3 C 2.442016 1.392804 0.000000 4 C 2.792229 2.409988 1.403334 0.000000 5 C 2.409990 2.792225 2.432557 1.396836 0.000000 6 C 1.392805 2.442013 2.826380 2.432559 1.403335 7 C 1.495744 2.415944 3.712474 4.244535 3.805802 8 C 2.415950 1.495742 2.576005 3.805795 4.244534 9 H 3.433379 2.160308 1.088020 2.165784 3.417320 10 H 3.880970 3.395037 2.158674 1.089512 2.157843 11 H 3.395039 3.880966 3.417543 2.157843 1.089512 12 H 2.160310 3.433377 3.914373 3.417321 2.165784 13 H 2.176808 2.907632 4.255834 4.905750 4.518883 14 H 2.907634 2.176808 3.276366 4.518878 4.905745 15 H 3.363823 2.185654 2.767516 4.106284 4.824630 16 H 2.185654 3.363815 4.543156 4.824631 4.106295 17 S 2.540365 2.540353 3.731256 4.592997 4.593007 18 O 3.069978 3.069963 3.877239 4.491252 4.491268 19 O 3.801640 3.801622 5.036908 5.998031 5.998045 6 7 8 9 10 6 C 0.000000 7 C 2.576017 0.000000 8 C 3.712479 2.528552 0.000000 9 H 3.914373 4.563356 2.859287 0.000000 10 H 3.417545 5.325242 4.698737 2.486878 0.000000 11 H 2.158674 4.698747 5.325243 4.313771 2.483648 12 H 1.088020 2.859308 4.563367 5.002344 4.313771 13 H 3.276371 1.106374 2.797175 5.026168 5.989784 14 H 4.255833 2.797175 1.106375 3.493570 5.421673 15 H 4.543164 3.580676 1.099087 2.635952 4.819092 16 H 2.767532 1.099086 3.580673 5.470213 5.884787 17 S 3.731280 1.820850 1.820838 4.266960 5.558663 18 O 3.877273 2.737676 2.737663 4.392353 5.323093 19 O 5.036942 2.709880 2.709849 5.447328 6.960790 11 12 13 14 15 11 H 0.000000 12 H 2.486877 0.000000 13 H 5.421679 3.493578 0.000000 14 H 5.989779 5.026169 2.610238 0.000000 15 H 5.884788 5.470226 3.876534 1.743302 0.000000 16 H 4.819107 2.635985 1.743303 3.876533 4.592841 17 S 5.558679 4.267000 2.443372 2.443365 2.502842 18 O 5.323118 4.392409 3.650950 3.650942 3.078740 19 O 6.960814 5.447388 2.884012 2.883985 3.201135 16 17 18 19 16 H 0.000000 17 S 2.502853 0.000000 18 O 3.078754 1.446423 0.000000 19 O 3.201179 1.443050 2.445477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489725 0.7448865 0.6800099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4484309981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000016 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786741728625E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.002539245 -0.000234013 0.006338080 2 6 -0.002538481 0.000235546 0.006337492 3 6 -0.000612043 0.000438712 -0.000352695 4 6 0.000774582 -0.000103319 -0.003574752 5 6 0.000774021 0.000102662 -0.003574960 6 6 -0.000613313 -0.000438381 -0.000352442 7 6 -0.002095602 -0.002682409 0.007925796 8 6 -0.002094430 0.002684579 0.007924175 9 1 0.000035324 0.000032898 -0.000197471 10 1 0.000176535 -0.000010893 -0.000526672 11 1 0.000176462 0.000010764 -0.000526723 12 1 0.000035144 -0.000032880 -0.000197434 13 1 0.000112044 -0.001250524 0.000712037 14 1 0.000112126 0.001250644 0.000711811 15 1 -0.000166633 -0.000111762 0.001569705 16 1 -0.000166739 0.000112027 0.001569847 17 16 0.002435351 -0.000000524 -0.010892752 18 8 0.004189826 -0.000001194 -0.006446738 19 8 0.002005072 -0.000001934 -0.006446306 ------------------------------------------------------------------- Cartesian Forces: Max 0.010892752 RMS 0.002989575 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 = 0.004198205 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 = 5.12796 # 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 0.698880 -0.712137 -0.555677 2 6 0 0.698861 0.712088 -0.555732 3 6 0 1.818416 1.413883 -0.117593 4 6 0 2.913409 0.698296 0.391230 5 6 0 2.913433 -0.698204 0.391275 6 6 0 1.818462 -1.413864 -0.117496 7 6 0 -0.679171 -1.269328 -0.724773 8 6 0 -0.679196 1.269241 -0.724884 9 1 0 1.824425 2.501850 -0.112915 10 1 0 3.761265 1.241683 0.807129 11 1 0 3.761310 -1.241533 0.807207 12 1 0 1.824511 -2.501829 -0.112744 13 1 0 -0.988969 -1.330351 -1.785017 14 1 0 -0.988992 1.330164 -1.785134 15 1 0 -0.792698 2.295854 -0.346704 16 1 0 -0.792652 -2.295909 -0.346500 17 16 0 -1.621223 -0.000009 0.163041 18 8 0 -1.355993 0.000058 1.584471 19 8 0 -3.012333 -0.000018 -0.218524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442385 1.392079 0.000000 4 C 2.791074 2.408557 1.403558 0.000000 5 C 2.408559 2.791070 2.432883 1.396500 0.000000 6 C 1.392080 2.442382 2.827747 2.432885 1.403559 7 C 1.496021 2.419413 3.715674 4.245426 3.805069 8 C 2.419418 1.496019 2.574449 3.805062 4.245425 9 H 3.434036 2.160145 1.087993 2.166299 3.417673 10 H 3.879801 3.393549 2.158571 1.089542 2.157525 11 H 3.393551 3.879797 3.417796 2.157524 1.089542 12 H 2.160146 3.434034 3.915721 3.417674 2.166299 13 H 2.177682 2.920868 4.265271 4.907139 4.512715 14 H 2.920869 2.177682 3.266381 4.512710 4.907133 15 H 3.363998 2.185579 2.765552 4.102677 4.821244 16 H 2.185579 3.363991 4.542316 4.821244 4.102686 17 S 2.531118 2.531108 3.729472 4.593754 4.593764 18 O 3.051223 3.051211 3.869470 4.487667 4.487681 19 O 3.793928 3.793912 5.034426 5.997821 5.997835 6 7 8 9 10 6 C 0.000000 7 C 2.574461 0.000000 8 C 3.715679 2.538569 0.000000 9 H 3.915721 4.567729 2.856913 0.000000 10 H 3.417798 5.326291 4.697395 2.487137 0.000000 11 H 2.158571 4.697404 5.326291 4.314054 2.483216 12 H 1.087993 2.856932 4.567738 5.003679 4.314054 13 H 3.266385 1.106262 2.824485 5.039531 5.991602 14 H 4.265268 2.824485 1.106262 3.476274 5.412264 15 H 4.542323 3.586969 1.099926 2.635607 4.814684 16 H 2.765568 1.099925 3.586968 5.470113 5.880780 17 S 3.729493 1.812967 1.812958 4.267076 5.561279 18 O 3.869501 2.720669 2.720661 4.388068 5.322802 19 O 5.034457 2.703902 2.703876 5.446533 6.962429 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 5.412269 3.476281 0.000000 14 H 5.991596 5.039530 2.660515 0.000000 15 H 5.880782 5.470126 3.905973 1.743608 0.000000 16 H 4.814698 2.635638 1.743609 3.905973 4.591762 17 S 5.561293 4.267112 2.442230 2.442225 2.493447 18 O 5.322826 4.388119 3.641174 3.641169 3.052444 19 O 6.962451 5.446587 2.884041 2.884018 3.195972 16 17 18 19 16 H 0.000000 17 S 2.493455 0.000000 18 O 3.052453 1.445963 0.000000 19 O 3.196010 1.442491 2.448317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591608 0.7468129 0.6798629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398093606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801462032983E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 -0.002042566 -0.000175598 0.005485125 2 6 -0.002041983 0.000176986 0.005484697 3 6 -0.000408148 0.000307407 -0.000058223 4 6 0.001012153 -0.000064860 -0.003472867 5 6 0.001011632 0.000064203 -0.003472989 6 6 -0.000409293 -0.000307109 -0.000057934 7 6 -0.001179984 -0.002927551 0.006498300 8 6 -0.001179307 0.002929157 0.006497171 9 1 0.000027922 0.000021685 -0.000138200 10 1 0.000203987 -0.000013021 -0.000540087 11 1 0.000203919 0.000012897 -0.000540124 12 1 0.000027752 -0.000021668 -0.000138156 13 1 0.000136910 -0.001106360 0.000628908 14 1 0.000136957 0.001106443 0.000628725 15 1 -0.000048683 -0.000075025 0.001312405 16 1 -0.000048741 0.000075242 0.001312513 17 16 0.000215298 -0.000000143 -0.008115280 18 8 0.003250894 -0.000000948 -0.004869020 19 8 0.001131281 -0.000001736 -0.006444962 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115280 RMS 0.002478320 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 = 0.005019689 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 = 5.37195 # 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 0.695096 -0.712414 -0.545040 2 6 0 0.695078 0.712368 -0.545095 3 6 0 1.817791 1.414431 -0.117479 4 6 0 2.915813 0.698160 0.384080 5 6 0 2.915836 -0.698068 0.384125 6 6 0 1.817835 -1.414411 -0.117381 7 6 0 -0.680995 -1.275141 -0.712224 8 6 0 -0.681019 1.275056 -0.712337 9 1 0 1.825078 2.502375 -0.115580 10 1 0 3.766798 1.241442 0.793736 11 1 0 3.766841 -1.241295 0.793813 12 1 0 1.825160 -2.502355 -0.115408 13 1 0 -0.985963 -1.355898 -1.772289 14 1 0 -0.985986 1.355713 -1.772410 15 1 0 -0.793160 2.295826 -0.316208 16 1 0 -0.793115 -2.295876 -0.316002 17 16 0 -1.621639 -0.000009 0.157525 18 8 0 -1.351791 0.000057 1.577831 19 8 0 -3.011057 -0.000020 -0.228514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442688 1.391485 0.000000 4 C 2.790084 2.407329 1.403660 0.000000 5 C 2.407331 2.790080 2.433098 1.396228 0.000000 6 C 1.391486 2.442685 2.828842 2.433100 1.403660 7 C 1.496074 2.423160 3.719066 4.246508 3.804233 8 C 2.423163 1.496072 2.572418 3.804227 4.246507 9 H 3.434555 2.159979 1.087970 2.166693 3.417938 10 H 3.878819 3.392323 2.158441 1.089564 2.157224 11 H 3.392324 3.878815 3.417914 2.157224 1.089564 12 H 2.159980 3.434554 3.916793 3.417939 2.166693 13 H 2.178571 2.934217 4.274828 4.908456 4.506318 14 H 2.934216 2.178571 3.256288 4.506314 4.908450 15 H 3.364042 2.185082 2.762864 4.098711 4.817730 16 H 2.185081 3.364036 4.541214 4.817730 4.098718 17 S 2.523565 2.523556 3.729067 4.596438 4.596446 18 O 3.033799 3.033789 3.862742 4.486071 4.486085 19 O 3.787250 3.787237 5.032969 5.999210 5.999222 6 7 8 9 10 6 C 0.000000 7 C 2.572428 0.000000 8 C 3.719070 2.550198 0.000000 9 H 3.916793 4.572310 2.853586 0.000000 10 H 3.417916 5.327661 4.696005 2.487385 0.000000 11 H 2.158442 4.696014 5.327661 4.314222 2.482737 12 H 1.087970 2.853604 4.572318 5.004730 4.314222 13 H 3.256291 1.106013 2.852790 5.053010 5.993280 14 H 4.274824 2.852789 1.106013 3.458613 5.402511 15 H 4.541221 3.594609 1.100665 2.634025 4.810086 16 H 2.762878 1.100665 3.594608 5.469765 5.876815 17 S 3.729087 1.807550 1.807544 4.268064 5.566078 18 O 3.862770 2.705633 2.705628 4.384260 5.325016 19 O 5.032996 2.699834 2.699812 5.446370 6.966029 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 5.402515 3.458617 0.000000 14 H 5.993273 5.053007 2.711611 0.000000 15 H 5.876818 5.469777 3.936042 1.743995 0.000000 16 H 4.810098 2.634054 1.743996 3.936042 4.591702 17 S 5.566092 4.268097 2.442683 2.442680 2.486294 18 O 5.325039 4.384306 3.632595 3.632592 3.028202 19 O 6.966048 5.446418 2.884901 2.884881 3.193379 16 17 18 19 16 H 0.000000 17 S 2.486300 0.000000 18 O 3.028206 1.445713 0.000000 19 O 3.193411 1.442051 2.452763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680808 0.7482628 0.6793381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7788809585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814016430700E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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= 43 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 -0.001564369 -0.000129695 0.004695934 2 6 -0.001563933 0.000130915 0.004695661 3 6 -0.000195684 0.000192644 0.000148458 4 6 0.001256081 -0.000041875 -0.003347020 5 6 0.001255629 0.000041233 -0.003347061 6 6 -0.000196676 -0.000192385 0.000148770 7 6 -0.000655476 -0.002690916 0.005435552 8 6 -0.000655125 0.002692153 0.005434805 9 1 0.000022615 0.000012917 -0.000078481 10 1 0.000221323 -0.000012784 -0.000536868 11 1 0.000221256 0.000012667 -0.000536886 12 1 0.000022459 -0.000012904 -0.000078435 13 1 0.000144709 -0.000937282 0.000556183 14 1 0.000144730 0.000937342 0.000556042 15 1 0.000008427 -0.000066922 0.001086958 16 1 0.000008400 0.000067101 0.001087033 17 16 -0.001124805 0.000000026 -0.006079475 18 8 0.002093648 -0.000000711 -0.003621816 19 8 0.000556790 -0.000001525 -0.006219355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219355 RMS 0.002091801 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 = 0.005773360 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61600 # 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 0.691788 -0.712642 -0.534431 2 6 0 0.691771 0.712598 -0.534488 3 6 0 1.817567 1.414825 -0.116945 4 6 0 2.919183 0.698042 0.376058 5 6 0 2.919205 -0.697952 0.376103 6 6 0 1.817609 -1.414804 -0.116847 7 6 0 -0.682146 -1.281043 -0.699876 8 6 0 -0.682169 1.280961 -0.699989 9 1 0 1.825729 2.502750 -0.117068 10 1 0 3.773721 1.241226 0.778426 11 1 0 3.773762 -1.241082 0.778503 12 1 0 1.825807 -2.502729 -0.116894 13 1 0 -0.982394 -1.380744 -1.759363 14 1 0 -0.982416 1.380560 -1.759487 15 1 0 -0.792632 2.295792 -0.286687 16 1 0 -0.792588 -2.295838 -0.286480 17 16 0 -1.623056 -0.000009 0.152705 18 8 0 -1.349121 0.000056 1.572127 19 8 0 -3.010395 -0.000023 -0.239615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442906 1.391000 0.000000 4 C 2.789321 2.406381 1.403705 0.000000 5 C 2.406383 2.789317 2.433214 1.395994 0.000000 6 C 1.391001 2.442903 2.829629 2.433216 1.403706 7 C 1.496043 2.426851 3.722375 4.247821 3.803611 8 C 2.426854 1.496042 2.570320 3.803606 4.247820 9 H 3.434932 2.159802 1.087956 2.166976 3.418099 10 H 3.878080 3.391401 2.158324 1.089579 2.156959 11 H 3.391402 3.878076 3.417948 2.156958 1.089579 12 H 2.159803 3.434930 3.917562 3.418100 2.166976 13 H 2.179381 2.947071 4.283984 4.909549 4.499877 14 H 2.947068 2.179380 3.246386 4.499873 4.909542 15 H 3.363860 2.184345 2.760083 4.095072 4.814513 16 H 2.184345 3.363855 4.539898 4.814511 4.095078 17 S 2.517639 2.517631 3.729927 4.600989 4.600997 18 O 3.018416 3.018407 3.857777 4.487336 4.487348 19 O 3.781653 3.781642 5.032501 6.002187 6.002198 6 7 8 9 10 6 C 0.000000 7 C 2.570329 0.000000 8 C 3.722378 2.562004 0.000000 9 H 3.917562 4.576701 2.849933 0.000000 10 H 3.417950 5.329349 4.694917 2.487574 0.000000 11 H 2.158324 4.694924 5.329349 4.314297 2.482308 12 H 1.087956 2.849949 4.576708 5.005478 4.314297 13 H 3.246388 1.105713 2.880465 5.065985 5.994641 14 H 4.283978 2.880463 1.105713 3.441298 5.392703 15 H 4.539904 3.602317 1.101319 2.631999 4.806054 16 H 2.760095 1.101319 3.602315 5.469070 5.873331 17 S 3.729944 1.803678 1.803674 4.269742 5.572916 18 O 3.857802 2.692223 2.692221 4.381384 5.330475 19 O 5.032525 2.696961 2.696943 5.446741 6.971466 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 5.392706 3.441300 0.000000 14 H 5.994633 5.065980 2.761303 0.000000 15 H 5.873335 5.469082 3.965060 1.744364 0.000000 16 H 4.806064 2.632024 1.744365 3.965058 4.591631 17 S 5.572928 4.269771 2.443947 2.443945 2.480599 18 O 5.330496 4.381425 3.624903 3.624902 3.005874 19 O 6.971483 5.446783 2.885969 2.885952 3.192406 16 17 18 19 16 H 0.000000 17 S 2.480603 0.000000 18 O 3.005874 1.445614 0.000000 19 O 3.192434 1.441744 2.458097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763361 0.7491821 0.6784471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8736140913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824775475322E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 -0.001138194 -0.000096337 0.004011235 2 6 -0.001137894 0.000097384 0.004011074 3 6 0.000008983 0.000101324 0.000275567 4 6 0.001466931 -0.000027745 -0.003212388 5 6 0.001466533 0.000027147 -0.003212332 6 6 0.000008155 -0.000101113 0.000275882 7 6 -0.000354123 -0.002245552 0.004609044 8 6 -0.000353968 0.002246537 0.004608598 9 1 0.000020949 0.000006588 -0.000027761 10 1 0.000229467 -0.000011612 -0.000522723 11 1 0.000229410 0.000011501 -0.000522723 12 1 0.000020815 -0.000006575 -0.000027714 13 1 0.000141030 -0.000766011 0.000489786 14 1 0.000141038 0.000766065 0.000489681 15 1 0.000029507 -0.000069449 0.000893312 16 1 0.000029497 0.000069595 0.000893354 17 16 -0.001867226 0.000000072 -0.004555433 18 8 0.000842636 -0.000000506 -0.002621610 19 8 0.000216455 -0.000001314 -0.005854848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854848 RMS 0.001790953 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 = 0.006348815 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 = 5.86005 # 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 0.689066 -0.712826 -0.523921 2 6 0 0.689050 0.712785 -0.523977 3 6 0 1.817851 1.415067 -0.116073 4 6 0 2.923605 0.697935 0.367157 5 6 0 2.923626 -0.697847 0.367202 6 6 0 1.817891 -1.415046 -0.115974 7 6 0 -0.682807 -1.286553 -0.687696 8 6 0 -0.682831 1.286474 -0.687811 9 1 0 1.826480 2.502983 -0.117325 10 1 0 3.781995 1.241061 0.761346 11 1 0 3.782034 -1.240921 0.761423 12 1 0 1.826553 -2.502962 -0.117150 13 1 0 -0.978426 -1.403985 -1.746363 14 1 0 -0.978449 1.403803 -1.746489 15 1 0 -0.791627 2.295472 -0.258560 16 1 0 -0.791583 -2.295514 -0.258351 17 16 0 -1.625264 -0.000009 0.148545 18 8 0 -1.348680 0.000055 1.567445 19 8 0 -3.010169 -0.000025 -0.251615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443036 1.390603 0.000000 4 C 2.788805 2.405739 1.403739 0.000000 5 C 2.405740 2.788801 2.433249 1.395782 0.000000 6 C 1.390604 2.443033 2.830113 2.433251 1.403739 7 C 1.496002 2.430257 3.725426 4.249367 3.803387 8 C 2.430259 1.496001 2.568429 3.803382 4.249366 9 H 3.435179 2.159612 1.087951 2.167165 3.418159 10 H 3.877602 3.390788 2.158241 1.089589 2.156736 11 H 3.390789 3.877599 3.417936 2.156736 1.089589 12 H 2.159613 3.435178 3.918039 3.418160 2.167165 13 H 2.180045 2.958955 4.292326 4.910284 4.493529 14 H 2.958951 2.180044 3.236924 4.493526 4.910276 15 H 3.363439 2.183518 2.757679 4.092261 4.811928 16 H 2.183518 3.363434 4.538480 4.811925 4.092265 17 S 2.513253 2.513247 3.731957 4.607290 4.607297 18 O 3.005731 3.005724 3.855309 4.492232 4.492243 19 O 3.777112 3.777102 5.032955 6.006638 6.006647 6 7 8 9 10 6 C 0.000000 7 C 2.568437 0.000000 8 C 3.725428 2.573027 0.000000 9 H 3.918039 4.580658 2.846399 0.000000 10 H 3.417938 5.331324 4.694336 2.487679 0.000000 11 H 2.158241 4.694342 5.331325 4.314303 2.481982 12 H 1.087951 2.846412 4.580664 5.005945 4.314303 13 H 3.236924 1.105421 2.906282 5.077958 5.995539 14 H 4.292319 2.906280 1.105421 3.424909 5.383080 15 H 4.538487 3.609280 1.101894 2.630113 4.803125 16 H 2.757689 1.101894 3.609279 5.468063 5.870670 17 S 3.731972 1.800756 1.800752 4.272024 5.581597 18 O 3.855331 2.680375 2.680375 4.380038 5.339824 19 O 5.032975 2.694797 2.694782 5.447592 6.978530 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 5.383081 3.424908 0.000000 14 H 5.995530 5.077951 2.807787 0.000000 15 H 5.870675 5.468074 3.991796 1.744681 0.000000 16 H 4.803133 2.630135 1.744682 3.991793 4.590986 17 S 5.581609 4.272049 2.445449 2.445447 2.475867 18 O 5.339843 4.380075 3.617974 3.617974 2.985555 19 O 6.978545 5.447628 2.886754 2.886740 3.192379 16 17 18 19 16 H 0.000000 17 S 2.475870 0.000000 18 O 2.985552 1.445606 0.000000 19 O 3.192402 1.441558 2.463640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842593 0.7495327 0.6772044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9287286895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834066832424E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=2.37D-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 -0.000779502 -0.000072411 0.003445633 2 6 -0.000779294 0.000073296 0.003445553 3 6 0.000193263 0.000035097 0.000335533 4 6 0.001620821 -0.000018252 -0.003076675 5 6 0.001620483 0.000017703 -0.003076553 6 6 0.000192588 -0.000034931 0.000335826 7 6 -0.000164772 -0.001767581 0.003941291 8 6 -0.000164714 0.001768396 0.003941058 9 1 0.000023186 0.000002144 0.000008548 10 1 0.000230096 -0.000010439 -0.000502822 11 1 0.000230044 0.000010347 -0.000502808 12 1 0.000023074 -0.000002135 0.000008593 13 1 0.000132126 -0.000609270 0.000427146 14 1 0.000132124 0.000609326 0.000427073 15 1 0.000033861 -0.000071343 0.000730113 16 1 0.000033860 0.000071459 0.000730126 17 16 -0.002234149 0.000000045 -0.003383016 18 8 -0.000382980 -0.000000334 -0.001803520 19 8 0.000039885 -0.000001115 -0.005431097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431097 RMS 0.001561579 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 = 0.006619514 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10404 # 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 -0.712970 -0.513579 2 6 0 0.686982 0.712932 -0.513635 3 6 0 1.818711 1.415179 -0.114983 4 6 0 2.929039 0.697837 0.357453 5 6 0 2.929059 -0.697750 0.357498 6 6 0 1.818749 -1.415157 -0.114883 7 6 0 -0.683057 -1.291392 -0.675781 8 6 0 -0.683081 1.291315 -0.675896 9 1 0 1.827465 2.503097 -0.116533 10 1 0 3.791463 1.240956 0.742760 11 1 0 3.791500 -1.240819 0.742838 12 1 0 1.827534 -2.503075 -0.116356 13 1 0 -0.974175 -1.424927 -1.733525 14 1 0 -0.974198 1.424747 -1.733654 15 1 0 -0.790430 2.294793 -0.232303 16 1 0 -0.790386 -2.294830 -0.232093 17 16 0 -1.628068 -0.000009 0.145059 18 8 0 -1.351004 0.000054 1.563901 19 8 0 -3.010206 -0.000028 -0.264259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443087 1.390282 0.000000 4 C 2.788517 2.405378 1.403782 0.000000 5 C 2.405379 2.788514 2.433224 1.395587 0.000000 6 C 1.390283 2.443085 2.830336 2.433226 1.403782 7 C 1.495972 2.433231 3.728118 4.251099 3.803612 8 C 2.433233 1.495970 2.566891 3.803608 4.251099 9 H 3.435317 2.159417 1.087955 2.167278 3.418134 10 H 3.877360 3.390448 2.158199 1.089593 2.156559 11 H 3.390449 3.877357 3.417905 2.156559 1.089593 12 H 2.159418 3.435316 3.918264 3.418135 2.167278 13 H 2.180515 2.969514 4.299546 4.910540 4.487360 14 H 2.969510 2.180514 3.228084 4.487358 4.910532 15 H 3.362818 2.182700 2.755921 4.090542 4.810174 16 H 2.182699 3.362814 4.537099 4.810171 4.090544 17 S 2.510308 2.510303 3.735059 4.615120 4.615126 18 O 2.996294 2.996288 3.855946 4.501243 4.501253 19 O 3.773560 3.773552 5.034236 6.012335 6.012343 6 7 8 9 10 6 C 0.000000 7 C 2.566897 0.000000 8 C 3.728120 2.582707 0.000000 9 H 3.918264 4.584063 2.843262 0.000000 10 H 3.417907 5.333514 4.694322 2.487704 0.000000 11 H 2.158199 4.694326 5.333515 4.314263 2.481775 12 H 1.087955 2.843273 4.584067 5.006173 4.314263 13 H 3.228084 1.105171 2.929383 5.088539 5.995850 14 H 4.299538 2.929380 1.105171 3.409872 5.373818 15 H 4.537106 3.615097 1.102392 2.628719 4.801568 16 H 2.755929 1.102392 3.615095 5.466864 5.869025 17 S 3.735072 1.798470 1.798467 4.274889 5.591829 18 O 3.855966 2.670237 2.670238 4.380839 5.353417 19 O 5.034253 2.693064 2.693051 5.448900 6.986903 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 5.373819 3.409870 0.000000 14 H 5.995842 5.088530 2.849674 0.000000 15 H 5.869031 5.466875 4.015439 1.744937 0.000000 16 H 4.801573 2.628738 1.744938 4.015436 4.589623 17 S 5.591840 4.274912 2.446844 2.446842 2.471872 18 O 5.353434 4.380871 3.611868 3.611869 2.967561 19 O 6.986917 5.448931 2.886953 2.886942 3.192903 16 17 18 19 16 H 0.000000 17 S 2.471874 0.000000 18 O 2.967555 1.445641 0.000000 19 O 3.192923 1.441473 2.468830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919146 0.7493060 0.6756406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9466940834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842216630058E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 -0.000491824 -0.000054575 0.002995630 2 6 -0.000491675 0.000055308 0.002995598 3 6 0.000349099 -0.000008156 0.000342786 4 6 0.001711112 -0.000011083 -0.002943384 5 6 0.001710823 0.000010595 -0.002943222 6 6 0.000348562 0.000008286 0.000343058 7 6 -0.000031343 -0.001343782 0.003400494 8 6 -0.000031335 0.001344468 0.003400416 9 1 0.000028363 -0.000000921 0.000029648 10 1 0.000225171 -0.000009625 -0.000480515 11 1 0.000225125 0.000009545 -0.000480489 12 1 0.000028272 0.000000930 0.000029689 13 1 0.000121878 -0.000476587 0.000368724 14 1 0.000121871 0.000476644 0.000368678 15 1 0.000032357 -0.000068426 0.000596963 16 1 0.000032358 0.000068514 0.000596957 17 16 -0.002376692 0.000000013 -0.002470234 18 8 -0.001482869 -0.000000208 -0.001139397 19 8 -0.000029254 -0.000000939 -0.005011400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011400 RMS 0.001397040 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 = 0.006471919 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 = 6.34799 # 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 0.685593 -0.713078 -0.503493 2 6 0 0.685579 0.713042 -0.503550 3 6 0 1.820157 1.415191 -0.113820 4 6 0 2.935311 0.697747 0.347124 5 6 0 2.935330 -0.697662 0.347170 6 6 0 1.820193 -1.415169 -0.113719 7 6 0 -0.682930 -1.295444 -0.664271 8 6 0 -0.682953 1.295369 -0.664386 9 1 0 1.828799 2.503122 -0.115044 10 1 0 3.801826 1.240903 0.723085 11 1 0 3.801862 -1.240769 0.723164 12 1 0 1.828865 -2.503100 -0.114866 13 1 0 -0.969734 -1.443171 -1.721109 14 1 0 -0.969757 1.442993 -1.721239 15 1 0 -0.789165 2.293813 -0.208294 16 1 0 -0.789121 -2.293847 -0.208085 17 16 0 -1.631282 -0.000009 0.142258 18 8 0 -1.356296 0.000054 1.561554 19 8 0 -3.010347 -0.000030 -0.277265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443074 1.390026 0.000000 4 C 2.788405 2.405239 1.403838 0.000000 5 C 2.405240 2.788403 2.433160 1.395409 0.000000 6 C 1.390026 2.443072 2.830360 2.433162 1.403839 7 C 1.495946 2.435705 3.730413 4.252927 3.804228 8 C 2.435706 1.495945 2.565744 3.804226 4.252927 9 H 3.435368 2.159230 1.087966 2.167336 3.418051 10 H 3.877298 3.390320 2.158193 1.089594 2.156424 11 H 3.390321 3.877296 3.417867 2.156423 1.089594 12 H 2.159231 3.435367 3.918300 3.418052 2.167336 13 H 2.180765 2.978551 4.305474 4.910244 4.481415 14 H 2.978545 2.180764 3.219967 4.481414 4.910236 15 H 3.362060 2.181945 2.754899 4.089943 4.809296 16 H 2.181944 3.362056 4.535877 4.809292 4.089945 17 S 2.508660 2.508655 3.739090 4.624132 4.624138 18 O 2.990366 2.990361 3.859967 4.514367 4.514376 19 O 3.770887 3.770881 5.036203 6.018937 6.018943 6 7 8 9 10 6 C 0.000000 7 C 2.565749 0.000000 8 C 3.730414 2.590812 0.000000 9 H 3.918300 4.586887 2.840659 0.000000 10 H 3.417869 5.335808 4.694815 2.487668 0.000000 11 H 2.158193 4.694818 5.335808 4.314196 2.481672 12 H 1.087966 2.840667 4.586890 5.006221 4.314197 13 H 3.219966 1.104983 2.949323 5.097495 5.995509 14 H 4.305466 2.949320 1.104983 3.396417 5.365032 15 H 4.535884 3.619664 1.102811 2.627973 4.801384 16 H 2.754905 1.102811 3.619662 5.465627 5.868418 17 S 3.739102 1.796667 1.796665 4.278320 5.603203 18 O 3.859985 2.661960 2.661962 4.384195 5.371123 19 O 5.036217 2.691606 2.691595 5.450635 6.996164 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 5.365032 3.396413 0.000000 14 H 5.995501 5.097486 2.886164 0.000000 15 H 5.868425 5.465636 4.035625 1.745139 0.000000 16 H 4.801387 2.627989 1.745140 4.035622 4.587660 17 S 5.603212 4.278340 2.447959 2.447957 2.468535 18 O 5.371139 4.384223 3.606689 3.606691 2.952174 19 O 6.996176 5.450661 2.886424 2.886414 3.193763 16 17 18 19 16 H 0.000000 17 S 2.468536 0.000000 18 O 2.952168 1.445689 0.000000 19 O 3.193780 1.441465 2.473285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992158 0.7485418 0.6738113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9305003682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849533349331E-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=3.08D-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 -0.000271123 -0.000040659 0.002646286 2 6 -0.000271025 0.000041263 0.002646273 3 6 0.000472660 -0.000033182 0.000313280 4 6 0.001744965 -0.000005385 -0.002814656 5 6 0.001744724 0.000004960 -0.002814475 6 6 0.000472227 0.000033281 0.000313527 7 6 0.000068184 -0.001003914 0.002974935 8 6 0.000068170 0.001004495 0.002974959 9 1 0.000034897 -0.000002910 0.000038203 10 1 0.000216789 -0.000009088 -0.000457542 11 1 0.000216752 0.000009017 -0.000457510 12 1 0.000034823 0.000002919 0.000038242 13 1 0.000112020 -0.000371324 0.000317141 14 1 0.000112012 0.000371383 0.000317117 15 1 0.000029774 -0.000061540 0.000492962 16 1 0.000029773 0.000061607 0.000492940 17 16 -0.002392940 -0.000000019 -0.001764617 18 8 -0.002390541 -0.000000117 -0.000619883 19 8 -0.000032140 -0.000000786 -0.004637181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637181 RMS 0.001287043 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 = 0.005933640 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59197 # 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 0.684802 -0.713151 -0.493742 2 6 0 0.684788 0.713117 -0.493799 3 6 0 1.822136 1.415138 -0.112722 4 6 0 2.942165 0.697668 0.336403 5 6 0 2.942183 -0.697585 0.336450 6 6 0 1.822170 -1.415116 -0.112620 7 6 0 -0.682464 -1.298724 -0.653252 8 6 0 -0.682487 1.298651 -0.653367 9 1 0 1.830538 2.503086 -0.113251 10 1 0 3.812718 1.240888 0.702812 11 1 0 3.812752 -1.240757 0.702893 12 1 0 1.830601 -2.503063 -0.113070 13 1 0 -0.965198 -1.458700 -1.709279 14 1 0 -0.965221 1.458525 -1.709410 15 1 0 -0.787874 2.292635 -0.186624 16 1 0 -0.787830 -2.292666 -0.186416 17 16 0 -1.634734 -0.000009 0.140115 18 8 0 -1.364371 0.000054 1.560340 19 8 0 -3.010461 -0.000032 -0.290385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788411 2.405249 1.403903 0.000000 5 C 2.405250 2.788409 2.433076 1.395252 0.000000 6 C 1.389825 2.443013 2.830254 2.433077 1.403903 7 C 1.495913 2.437685 3.732324 4.254754 3.805121 8 C 2.437685 1.495913 2.564957 3.805119 4.254754 9 H 3.435355 2.159062 1.087980 2.167357 3.417934 10 H 3.877353 3.390335 2.158212 1.089590 2.156323 11 H 3.390335 3.877351 3.417830 2.156323 1.089590 12 H 2.159062 3.435354 3.918211 3.417935 2.167357 13 H 2.180797 2.986074 4.310124 4.909402 4.475705 14 H 2.986068 2.180797 3.212577 4.475703 4.909395 15 H 3.361227 2.181276 2.754562 4.090314 4.809194 16 H 2.181276 3.361223 4.534883 4.809189 4.090314 17 S 2.508106 2.508102 3.743864 4.633928 4.633933 18 O 2.987812 2.987808 3.867224 4.531108 4.531116 19 O 3.768934 3.768928 5.038676 6.026060 6.026066 6 7 8 9 10 6 C 0.000000 7 C 2.564961 0.000000 8 C 3.732325 2.597375 0.000000 9 H 3.918211 4.589176 2.838606 0.000000 10 H 3.417831 5.338090 4.695683 2.487597 0.000000 11 H 2.158212 4.695685 5.338091 4.314119 2.481645 12 H 1.087980 2.838613 4.589179 5.006149 4.314119 13 H 3.212576 1.104864 2.966119 5.104821 5.994535 14 H 4.310116 2.966116 1.104864 3.384539 5.356761 15 H 4.534889 3.623080 1.103159 2.627881 4.802366 16 H 2.754567 1.103159 3.623079 5.464471 5.868712 17 S 3.743874 1.795247 1.795245 4.282264 5.615264 18 O 3.867240 2.655525 2.655526 4.390161 5.392335 19 O 5.038689 2.690324 2.690315 5.452728 7.005862 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 5.356760 3.384534 0.000000 14 H 5.994527 5.104811 2.917225 0.000000 15 H 5.868719 5.464480 4.052460 1.745300 0.000000 16 H 4.802368 2.627894 1.745300 4.052457 4.585300 17 S 5.615272 4.282281 2.448738 2.448737 2.465794 18 O 5.392349 4.390187 3.602459 3.602461 2.939414 19 O 7.005871 5.452750 2.885147 2.885139 3.194836 16 17 18 19 16 H 0.000000 17 S 2.465795 0.000000 18 O 2.939408 1.445730 0.000000 19 O 3.194850 1.441511 2.476852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060588 0.7473277 0.6717906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8851583585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856272738324E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108421 -0.000029668 0.002377448 2 6 -0.000108349 0.000030167 0.002377446 3 6 0.000564055 -0.000045782 0.000262568 4 6 0.001736490 -0.000001088 -0.002692306 5 6 0.001736288 0.000000718 -0.002692125 6 6 0.000563708 0.000045859 0.000262797 7 6 0.000141727 -0.000748270 0.002652586 8 6 0.000141709 0.000748768 0.002652674 9 1 0.000041308 -0.000004032 0.000038321 10 1 0.000206767 -0.000008625 -0.000434863 11 1 0.000206736 0.000008563 -0.000434830 12 1 0.000041250 0.000004040 0.000038355 13 1 0.000103165 -0.000292196 0.000275007 14 1 0.000103158 0.000292255 0.000274998 15 1 0.000027765 -0.000053504 0.000415151 16 1 0.000027764 0.000053554 0.000415121 17 16 -0.002343946 -0.000000034 -0.001228028 18 8 -0.003083411 -0.000000063 -0.000234040 19 8 0.000002239 -0.000000661 -0.004326280 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326280 RMS 0.001216222 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 = 0.005223546 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83603 # 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 0.684527 -0.713193 -0.484363 2 6 0 0.684513 0.713161 -0.484419 3 6 0 1.824551 1.415048 -0.111787 4 6 0 2.949351 0.697600 0.325503 5 6 0 2.949368 -0.697518 0.325551 6 6 0 1.824584 -1.415025 -0.111684 7 6 0 -0.681718 -1.301339 -0.642718 8 6 0 -0.681741 1.301268 -0.642833 9 1 0 1.832672 2.503013 -0.111471 10 1 0 3.823806 1.240898 0.682365 11 1 0 3.823838 -1.240770 0.682447 12 1 0 1.832732 -2.502990 -0.111290 13 1 0 -0.960655 -1.471835 -1.698051 14 1 0 -0.960678 1.471662 -1.698183 15 1 0 -0.786558 2.291343 -0.167061 16 1 0 -0.786513 -2.291372 -0.166854 17 16 0 -1.638295 -0.000009 0.138552 18 8 0 -1.374776 0.000054 1.560086 19 8 0 -3.010453 -0.000034 -0.303464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426353 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788484 2.405350 1.403969 0.000000 5 C 2.405350 2.788483 2.432984 1.395118 0.000000 6 C 1.389672 2.442922 2.830073 2.432985 1.403969 7 C 1.495867 2.439232 3.733902 4.256509 3.806170 8 C 2.439232 1.495866 2.564460 3.806168 4.256509 9 H 3.435296 2.158919 1.087995 2.167356 3.417806 10 H 3.877473 3.390436 2.158246 1.089585 2.156250 11 H 3.390436 3.877471 3.417795 2.156250 1.089585 12 H 2.158919 3.435296 3.918046 3.417806 2.167356 13 H 2.180642 2.992271 4.313664 4.908092 4.470214 14 H 2.992265 2.180642 3.205832 4.470213 4.908085 15 H 3.360358 2.180693 2.754784 4.091411 4.809688 16 H 2.180693 3.360354 4.534119 4.809683 4.091411 17 S 2.508417 2.508413 3.749180 4.644147 4.644151 18 O 2.988180 2.988176 3.877249 4.550697 4.550704 19 O 3.767519 3.767514 5.041474 6.033370 6.033375 6 7 8 9 10 6 C 0.000000 7 C 2.564463 0.000000 8 C 3.733903 2.602607 0.000000 9 H 3.918046 4.591021 2.837042 0.000000 10 H 3.417796 5.340277 4.696780 2.487513 0.000000 11 H 2.158246 4.696782 5.340278 4.314042 2.481668 12 H 1.087995 2.837047 4.591023 5.006002 4.314042 13 H 3.205830 1.104809 2.980164 5.110707 5.993026 14 H 4.313656 2.980161 1.104809 3.374039 5.348976 15 H 4.534125 3.625549 1.103446 2.628357 4.804207 16 H 2.754788 1.103446 3.625548 5.463453 5.869680 17 S 3.749189 1.794125 1.794123 4.286635 5.627622 18 O 3.877263 2.650717 2.650718 4.398481 5.416211 19 O 5.041484 2.689144 2.689137 5.455086 7.015616 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 5.348975 3.374034 0.000000 14 H 5.993019 5.110697 2.943497 0.000000 15 H 5.869687 5.463462 4.066417 1.745431 0.000000 16 H 4.804208 2.628368 1.745431 4.066414 4.582714 17 S 5.627629 4.286649 2.449200 2.449198 2.463564 18 O 5.416224 4.398503 3.599084 3.599086 2.929000 19 O 7.015624 5.455104 2.883183 2.883177 3.196048 16 17 18 19 16 H 0.000000 17 S 2.463564 0.000000 18 O 2.928994 1.445753 0.000000 19 O 3.196059 1.441595 2.479567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123980 0.7457742 0.6696514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8170553856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862616874933E-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=1.15D-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 0.000007634 -0.000021012 0.002168900 2 6 0.000007688 0.000021428 0.002168903 3 6 0.000626807 -0.000051116 0.000203513 4 6 0.001699922 0.000002068 -0.002577800 5 6 0.001699754 -0.000002391 -0.002577625 6 6 0.000626527 0.000051176 0.000203723 7 6 0.000194003 -0.000564327 0.002415799 8 6 0.000193987 0.000564760 0.002415920 9 1 0.000046688 -0.000004539 0.000033787 10 1 0.000196269 -0.000008120 -0.000413142 11 1 0.000196244 0.000008066 -0.000413110 12 1 0.000046641 0.000004545 0.000033817 13 1 0.000095434 -0.000235097 0.000243088 14 1 0.000095427 0.000235153 0.000243088 15 1 0.000026664 -0.000046524 0.000358838 16 1 0.000026662 0.000046563 0.000358804 17 16 -0.002265311 -0.000000041 -0.000827354 18 8 -0.003576411 -0.000000033 0.000038407 19 8 0.000055372 -0.000000559 -0.004077556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077556 RMS 0.001169118 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 = 0.004583056 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08017 # 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 0.684657 -0.713208 -0.475348 2 6 0 0.684643 0.713178 -0.475405 3 6 0 1.827298 1.414937 -0.111064 4 6 0 2.956673 0.697543 0.314571 5 6 0 2.956690 -0.697463 0.314620 6 6 0 1.827331 -1.414914 -0.110961 7 6 0 -0.680753 -1.303431 -0.632586 8 6 0 -0.680776 1.303362 -0.632700 9 1 0 1.835148 2.502918 -0.109904 10 1 0 3.834850 1.240924 0.662024 11 1 0 3.834881 -1.240798 0.662107 12 1 0 1.835206 -2.502895 -0.109720 13 1 0 -0.956170 -1.483068 -1.687325 14 1 0 -0.956194 1.482897 -1.687456 15 1 0 -0.785202 2.289988 -0.149183 16 1 0 -0.785158 -2.290014 -0.148978 17 16 0 -1.641880 -0.000009 0.137467 18 8 0 -1.386987 0.000054 1.560575 19 8 0 -3.010266 -0.000036 -0.316436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426386 0.000000 3 C 2.442813 1.389558 0.000000 4 C 2.788593 2.405500 1.404032 0.000000 5 C 2.405500 2.788592 2.432892 1.395006 0.000000 6 C 1.389559 2.442812 2.829851 2.432893 1.404032 7 C 1.495804 2.440435 3.735215 4.258153 3.807280 8 C 2.440435 1.495803 2.564175 3.807279 4.258154 9 H 3.435207 2.158801 1.088010 2.167343 3.417676 10 H 3.877623 3.390585 2.158288 1.089578 2.156199 11 H 3.390585 3.877622 3.417764 2.156199 1.089578 12 H 2.158801 3.435206 3.917840 3.417677 2.167343 13 H 2.180340 2.997417 4.316333 4.906424 4.464911 14 H 2.997412 2.180340 3.199603 4.464910 4.906418 15 H 3.359472 2.180182 2.755417 4.092991 4.810584 16 H 2.180181 3.359469 4.533545 4.810579 4.092990 17 S 2.509376 2.509373 3.754868 4.654528 4.654532 18 O 2.990892 2.990888 3.889461 4.572352 4.572359 19 O 3.766473 3.766470 5.044438 6.040625 6.040629 6 7 8 9 10 6 C 0.000000 7 C 2.564177 0.000000 8 C 3.735216 2.606793 0.000000 9 H 3.917840 4.592521 2.835864 0.000000 10 H 3.417764 5.342324 4.697988 2.487431 0.000000 11 H 2.158288 4.697989 5.342325 4.313970 2.481721 12 H 1.088010 2.835868 4.592523 5.005813 4.313971 13 H 3.199601 1.104807 2.992034 5.115447 5.991114 14 H 4.316325 2.992031 1.104807 3.364625 5.341602 15 H 4.533551 3.627292 1.103686 2.629280 4.806607 16 H 2.755420 1.103686 3.627291 5.462575 5.871092 17 S 3.754876 1.793225 1.793224 4.291335 5.640004 18 O 3.889474 2.647224 2.647226 4.408740 5.441942 19 O 5.044447 2.688014 2.688009 5.457606 7.025167 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341601 3.364619 0.000000 14 H 5.991107 5.115438 2.965965 0.000000 15 H 5.871099 5.462583 4.078119 1.745542 0.000000 16 H 4.806607 2.629289 1.745543 4.078116 4.580002 17 S 5.640010 4.291347 2.449393 2.449392 2.461737 18 O 5.441954 4.408760 3.596402 3.596404 2.920482 19 O 7.025174 5.457621 2.880630 2.880625 3.197357 16 17 18 19 16 H 0.000000 17 S 2.461737 0.000000 18 O 2.920477 1.445755 0.000000 19 O 3.197366 1.441703 2.481573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182502 0.7439853 0.6674515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7324675192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868679178968E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-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 0.000088372 -0.000014311 0.002003916 2 6 0.000088416 0.000014662 0.002003919 3 6 0.000666060 -0.000052770 0.000144670 4 6 0.001646339 0.000004350 -0.002471796 5 6 0.001646199 -0.000004633 -0.002471635 6 6 0.000665831 0.000052817 0.000144862 7 6 0.000229509 -0.000435916 0.002244570 8 6 0.000229494 0.000436297 0.002244705 9 1 0.000050696 -0.000004682 0.000027286 10 1 0.000185826 -0.000007580 -0.000392835 11 1 0.000185806 0.000007532 -0.000392805 12 1 0.000050659 0.000004688 0.000027315 13 1 0.000088699 -0.000195056 0.000220226 14 1 0.000088693 0.000195108 0.000220231 15 1 0.000026328 -0.000041405 0.000318959 16 1 0.000026324 0.000041437 0.000318924 17 16 -0.002175415 -0.000000041 -0.000532353 18 8 -0.003904360 -0.000000021 0.000221834 19 8 0.000116523 -0.000000475 -0.003879994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904360 RMS 0.001134330 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 = 0.004116815 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32439 # 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 0.685091 -0.713202 -0.466663 2 6 0 0.685077 0.713173 -0.466719 3 6 0 1.830286 1.414815 -0.110567 4 6 0 2.964003 0.697496 0.303686 5 6 0 2.964020 -0.697417 0.303735 6 6 0 1.830317 -1.414792 -0.110462 7 6 0 -0.679625 -1.305138 -0.622744 8 6 0 -0.679649 1.305070 -0.622857 9 1 0 1.837897 2.502811 -0.108639 10 1 0 3.845709 1.240958 0.641932 11 1 0 3.845739 -1.240834 0.642017 12 1 0 1.837953 -2.502787 -0.108455 13 1 0 -0.951786 -1.492903 -1.676953 14 1 0 -0.951810 1.492735 -1.677084 15 1 0 -0.783790 2.288590 -0.132530 16 1 0 -0.783746 -2.288615 -0.132328 17 16 0 -1.645442 -0.000009 0.136759 18 8 0 -1.400535 0.000053 1.561605 19 8 0 -3.009868 -0.000037 -0.329300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442690 1.389478 0.000000 4 C 2.788719 2.405676 1.404090 0.000000 5 C 2.405676 2.788718 2.432802 1.394913 0.000000 6 C 1.389479 2.442690 2.829608 2.432802 1.404090 7 C 1.495727 2.441380 3.736325 4.259677 3.808390 8 C 2.441380 1.495726 2.564032 3.808389 4.259677 9 H 3.435096 2.158707 1.088024 2.167323 3.417552 10 H 3.877787 3.390761 2.158335 1.089571 2.156166 11 H 3.390761 3.877786 3.417734 2.156166 1.089571 12 H 2.158707 3.435095 3.917611 3.417552 2.167323 13 H 2.179932 3.001792 4.318370 4.904507 4.459760 14 H 3.001787 2.179931 3.193761 4.459759 4.904502 15 H 3.358573 2.179723 2.756331 4.094853 4.811720 16 H 2.179722 3.358570 4.533104 4.811715 4.094852 17 S 2.510805 2.510803 3.760795 4.664908 4.664911 18 O 2.995403 2.995399 3.903321 4.595430 4.595436 19 O 3.765660 3.765657 5.047449 6.047674 6.047678 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736326 2.610208 0.000000 9 H 3.917611 4.593767 2.834967 0.000000 10 H 3.417735 5.344217 4.699219 2.487356 0.000000 11 H 2.158335 4.699220 5.344218 4.313907 2.481792 12 H 1.088024 2.834970 4.593768 5.005598 4.313907 13 H 3.193759 1.104846 3.002304 5.119342 5.988921 14 H 4.318362 3.002301 1.104846 3.356000 5.334549 15 H 4.533110 3.628504 1.103891 2.630533 4.809323 16 H 2.756333 1.103891 3.628503 5.461807 5.872752 17 S 3.760802 1.792487 1.792486 4.296274 5.652250 18 O 3.903332 2.644733 2.644735 4.420515 5.468886 19 O 5.047456 2.686899 2.686895 5.460198 7.034365 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 5.334548 3.355994 0.000000 14 H 5.988915 5.119334 2.985638 0.000000 15 H 5.872759 5.461814 4.088172 1.745641 0.000000 16 H 4.809323 2.630541 1.745641 4.088169 4.577205 17 S 5.652256 4.296285 2.449376 2.449375 2.460212 18 O 5.468896 4.420533 3.594239 3.594240 2.913395 19 O 7.034371 5.460210 2.877589 2.877585 3.198743 16 17 18 19 16 H 0.000000 17 S 2.460212 0.000000 18 O 2.913390 1.445740 0.000000 19 O 3.198750 1.441829 2.483037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236666 0.7420449 0.6652309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6366133435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874523939925E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000143423 -0.000009203 0.001870077 2 6 0.000143459 0.000009505 0.001870081 3 6 0.000687095 -0.000052783 0.000090699 4 6 0.001583256 0.000006027 -0.002374178 5 6 0.001583140 -0.000006279 -0.002374031 6 6 0.000686907 0.000052820 0.000090874 7 6 0.000252430 -0.000348004 0.002120705 8 6 0.000252420 0.000348342 0.002120841 9 1 0.000053349 -0.000004652 0.000020413 10 1 0.000175642 -0.000007053 -0.000374153 11 1 0.000175625 0.000007011 -0.000374126 12 1 0.000053318 0.000004656 0.000020438 13 1 0.000082767 -0.000167502 0.000204388 14 1 0.000082762 0.000167550 0.000204394 15 1 0.000026501 -0.000038032 0.000291038 16 1 0.000026496 0.000038059 0.000291005 17 16 -0.002082773 -0.000000039 -0.000317201 18 8 -0.004105797 -0.000000017 0.000339050 19 8 0.000179978 -0.000000405 -0.003720315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105797 RMS 0.001105111 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 = 0.003814912 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56865 # 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 0.685749 -0.713179 -0.458261 2 6 0 0.685735 0.713152 -0.458318 3 6 0 1.833440 1.414687 -0.110286 4 6 0 2.971264 0.697458 0.292882 5 6 0 2.971280 -0.697380 0.292932 6 6 0 1.833470 -1.414664 -0.110181 7 6 0 -0.678379 -1.306573 -0.613085 8 6 0 -0.678403 1.306507 -0.613198 9 1 0 1.840853 2.502696 -0.107703 10 1 0 3.856309 1.240998 0.622139 11 1 0 3.856338 -1.240876 0.622226 12 1 0 1.840908 -2.502672 -0.107517 13 1 0 -0.947523 -1.501771 -1.666791 14 1 0 -0.947548 1.501606 -1.666922 15 1 0 -0.782312 2.287153 -0.116700 16 1 0 -0.782268 -2.287177 -0.116500 17 16 0 -1.648956 -0.000009 0.136342 18 8 0 -1.415050 0.000053 1.563006 19 8 0 -3.009243 -0.000039 -0.342076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426331 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788852 2.405866 1.404139 0.000000 5 C 2.405867 2.788851 2.432713 1.394839 0.000000 6 C 1.389426 2.442559 2.829351 2.432714 1.404139 7 C 1.495637 2.442140 3.737285 4.261082 3.809461 8 C 2.442140 1.495637 2.563976 3.809461 4.261082 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877954 3.390951 2.158383 1.089564 2.156146 11 H 3.390952 3.877953 3.417705 2.156146 1.089564 12 H 2.158633 3.434968 3.917367 3.417435 2.167298 13 H 2.179449 3.005632 4.319976 4.902431 4.454725 14 H 3.005627 2.179449 3.188191 4.454725 4.902426 15 H 3.357657 2.179299 2.757425 4.096855 4.812971 16 H 2.179298 3.357654 4.532743 4.812966 4.096854 17 S 2.512570 2.512568 3.766864 4.675190 4.675193 18 O 3.001263 3.001260 3.918390 4.619453 4.619458 19 O 3.764974 3.764972 5.050420 6.054431 6.054434 6 7 8 9 10 6 C 0.000000 7 C 2.563978 0.000000 8 C 3.737286 2.613081 0.000000 9 H 3.917367 4.594831 2.834262 0.000000 10 H 3.417706 5.345961 4.700421 2.487291 0.000000 11 H 2.158383 4.700422 5.345962 4.313851 2.481874 12 H 1.088037 2.834265 4.594832 5.005368 4.313851 13 H 3.188189 1.104915 3.011464 5.122651 5.986551 14 H 4.319969 3.011461 1.104915 3.347913 5.327735 15 H 4.532748 3.629335 1.104071 2.632021 4.812185 16 H 2.757427 1.104071 3.629334 5.461110 5.874521 17 S 3.766870 1.791863 1.791862 4.301378 5.664277 18 O 3.918401 2.642978 2.642979 4.433441 5.496581 19 O 5.050426 2.685778 2.685775 5.462787 7.043130 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 5.327734 3.347907 0.000000 14 H 5.986545 5.122643 3.003377 0.000000 15 H 5.874528 5.461116 4.097075 1.745730 0.000000 16 H 4.812185 2.632027 1.745730 4.097073 4.574330 17 S 5.664282 4.301388 2.449201 2.449200 2.458905 18 O 5.496591 4.433457 3.592443 3.592444 2.907335 19 O 7.043135 5.462797 2.874153 2.874150 3.200197 16 17 18 19 16 H 0.000000 17 S 2.458905 0.000000 18 O 2.907331 1.445712 0.000000 19 O 3.200203 1.441965 2.484107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287079 0.7400144 0.6630152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5334400828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880185928821E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 0.000180200 -0.000005368 0.001758670 2 6 0.000180229 0.000005630 0.001758671 3 6 0.000694475 -0.000052148 0.000043554 4 6 0.001515495 0.000007267 -0.002284311 5 6 0.001515398 -0.000007493 -0.002284178 6 6 0.000694320 0.000052177 0.000043712 7 6 0.000266261 -0.000288510 0.002029645 8 6 0.000266255 0.000288815 0.002029774 9 1 0.000054827 -0.000004551 0.000013984 10 1 0.000165793 -0.000006576 -0.000357096 11 1 0.000165780 0.000006538 -0.000357072 12 1 0.000054802 0.000004554 0.000014007 13 1 0.000077482 -0.000148765 0.000193563 14 1 0.000077477 0.000148809 0.000193570 15 1 0.000026941 -0.000035991 0.000271518 16 1 0.000026937 0.000036015 0.000271486 17 16 -0.001990977 -0.000000034 -0.000161169 18 8 -0.004214434 -0.000000021 0.000408595 19 8 0.000242737 -0.000000349 -0.003586922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214434 RMS 0.001078040 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 = 0.003631158 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 = 7.81293 # 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 0.686570 -0.713143 -0.450099 2 6 0 0.686556 0.713116 -0.450156 3 6 0 1.836703 1.414555 -0.110202 4 6 0 2.978411 0.697428 0.282167 5 6 0 2.978427 -0.697351 0.282217 6 6 0 1.836732 -1.414532 -0.110096 7 6 0 -0.677047 -1.307824 -0.603523 8 6 0 -0.677071 1.307760 -0.603635 9 1 0 1.843959 2.502575 -0.107083 10 1 0 3.866619 1.241041 0.602648 11 1 0 3.866647 -1.240921 0.602735 12 1 0 1.844012 -2.502552 -0.106895 13 1 0 -0.943389 -1.510007 -1.656718 14 1 0 -0.943414 1.509845 -1.656848 15 1 0 -0.780758 2.285674 -0.101375 16 1 0 -0.780715 -2.285696 -0.101176 17 16 0 -1.652410 -0.000009 0.136145 18 8 0 -1.430263 0.000053 1.564649 19 8 0 -3.008382 -0.000040 -0.354793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389397 0.000000 4 C 2.788989 2.406064 1.404181 0.000000 5 C 2.406064 2.788988 2.432627 1.394779 0.000000 6 C 1.389397 2.442423 2.829087 2.432627 1.404181 7 C 1.495539 2.442772 3.738135 4.262377 3.810473 8 C 2.442772 1.495538 2.563969 3.810472 4.262378 9 H 3.434829 2.158575 1.088049 2.167269 3.417323 10 H 3.878121 3.391150 2.158430 1.089558 2.156137 11 H 3.391150 3.878121 3.417676 2.156137 1.089558 12 H 2.158575 3.434829 3.917115 3.417323 2.167269 13 H 2.178919 3.009118 4.321306 4.900261 4.449777 14 H 3.009113 2.178918 3.182804 4.449777 4.900257 15 H 3.356718 2.178898 2.758628 4.098900 4.814255 16 H 2.178897 3.356716 4.532418 4.814250 4.098899 17 S 2.514571 2.514570 3.773008 4.685323 4.685325 18 O 3.008129 3.008126 3.934337 4.644082 4.644087 19 O 3.764342 3.764340 5.053291 6.060848 6.060850 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738136 2.615584 0.000000 9 H 3.917115 4.595767 2.833680 0.000000 10 H 3.417676 5.347566 4.701562 2.487235 0.000000 11 H 2.158430 4.701562 5.347567 4.313801 2.481963 12 H 1.088049 2.833682 4.595768 5.005127 4.313801 13 H 3.182802 1.105004 3.019887 5.125573 5.984077 14 H 4.321300 3.019885 1.105005 3.340170 5.321089 15 H 4.532422 3.629895 1.104234 2.633670 4.815082 16 H 2.758629 1.104234 3.629894 5.460448 5.876304 17 S 3.773013 1.791319 1.791318 4.306586 5.676047 18 O 3.934346 2.641751 2.641752 4.447228 5.524713 19 O 5.053296 2.684640 2.684637 5.465314 7.051426 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321088 3.340165 0.000000 14 H 5.984072 5.125566 3.019852 0.000000 15 H 5.876310 5.460453 4.105208 1.745814 0.000000 16 H 4.815082 2.633676 1.745814 4.105206 4.571369 17 S 5.676051 4.306595 2.448911 2.448910 2.457750 18 O 5.524721 4.447243 3.590896 3.590897 2.901991 19 O 7.051430 5.465322 2.870402 2.870400 3.201721 16 17 18 19 16 H 0.000000 17 S 2.457751 0.000000 18 O 2.901988 1.445674 0.000000 19 O 3.201725 1.442110 2.484898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334302 0.7379368 0.6608202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4257930772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885683829648E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000204137 -0.000002515 0.001663686 2 6 0.000204163 0.000002747 0.001663685 3 6 0.000691910 -0.000051291 0.000003651 4 6 0.001446017 0.000008239 -0.002201299 5 6 0.001445936 -0.000008444 -0.002201181 6 6 0.000691782 0.000051314 0.000003795 7 6 0.000273623 -0.000248519 0.001960589 8 6 0.000273618 0.000248798 0.001960706 9 1 0.000055353 -0.000004437 0.000008333 10 1 0.000156333 -0.000006160 -0.000341561 11 1 0.000156321 0.000006126 -0.000341540 12 1 0.000055333 0.000004439 0.000008354 13 1 0.000072714 -0.000136064 0.000186154 14 1 0.000072709 0.000136104 0.000186161 15 1 0.000027493 -0.000034898 0.000257723 16 1 0.000027488 0.000034919 0.000257694 17 16 -0.001901522 -0.000000031 -0.000048443 18 8 -0.004256722 -0.000000026 0.000444447 19 8 0.000303314 -0.000000301 -0.003470953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256722 RMS 0.001051592 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 = 0.003529586 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05723 # 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 0.687509 -0.713095 -0.442137 2 6 0 0.687496 0.713070 -0.442194 3 6 0 1.840033 1.414420 -0.110292 4 6 0 2.985420 0.697404 0.271535 5 6 0 2.985435 -0.697328 0.271586 6 6 0 1.840062 -1.414396 -0.110186 7 6 0 -0.675653 -1.308954 -0.593992 8 6 0 -0.675677 1.308890 -0.594103 9 1 0 1.847168 2.502451 -0.106749 10 1 0 3.876629 1.241086 0.583433 11 1 0 3.876656 -1.240968 0.583522 12 1 0 1.847220 -2.502427 -0.106560 13 1 0 -0.939383 -1.517855 -1.646642 14 1 0 -0.939408 1.517695 -1.646772 15 1 0 -0.779128 2.284144 -0.086320 16 1 0 -0.779085 -2.284164 -0.086123 17 16 0 -1.655800 -0.000009 0.136116 18 8 0 -1.445977 0.000053 1.566438 19 8 0 -3.007283 -0.000041 -0.367473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442284 1.389386 0.000000 4 C 2.789127 2.406265 1.404214 0.000000 5 C 2.406265 2.789127 2.432541 1.394731 0.000000 6 C 1.389386 2.442284 2.828816 2.432541 1.404214 7 C 1.495433 2.443316 3.738904 4.263574 3.811414 8 C 2.443316 1.495432 2.563982 3.811414 4.263575 9 H 3.434681 2.158530 1.088061 2.167236 3.417217 10 H 3.878286 3.391354 2.158476 1.089552 2.156136 11 H 3.391354 3.878286 3.417645 2.156136 1.089552 12 H 2.158530 3.434681 3.916856 3.417218 2.167236 13 H 2.178359 3.012384 4.322472 4.898046 4.444892 14 H 3.012380 2.178359 3.177535 4.444891 4.898042 15 H 3.355752 2.178510 2.759891 4.100930 4.815517 16 H 2.178509 3.355750 4.532095 4.815513 4.100929 17 S 2.516737 2.516735 3.779176 4.695279 4.695281 18 O 3.015745 3.015742 3.950914 4.669085 4.669089 19 O 3.763710 3.763708 5.056018 6.066898 6.066900 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738905 2.617844 0.000000 9 H 3.916856 4.596612 2.833169 0.000000 10 H 3.417645 5.349047 4.702624 2.487188 0.000000 11 H 2.158476 4.702624 5.349048 4.313755 2.482055 12 H 1.088061 2.833171 4.596613 5.004879 4.313755 13 H 3.177533 1.105109 3.027849 5.128256 5.981552 14 H 4.322466 3.027847 1.105109 3.332630 5.314559 15 H 4.532100 3.630260 1.104384 2.635433 4.817946 16 H 2.759893 1.104384 3.630259 5.459791 5.878041 17 S 3.779181 1.790832 1.790832 4.311853 5.687545 18 O 3.950923 2.640900 2.640901 4.461654 5.553071 19 O 5.056022 2.683480 2.683478 5.467737 7.059239 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 5.314558 3.332625 0.000000 14 H 5.981547 5.128249 3.035551 0.000000 15 H 5.878046 5.459796 4.112844 1.745893 0.000000 16 H 4.817946 2.635438 1.745894 4.112842 4.568308 17 S 5.687549 4.311860 2.448538 2.448537 2.456702 18 O 5.553078 4.461668 3.589508 3.589508 2.897131 19 O 7.059243 5.467743 2.866400 2.866398 3.203314 16 17 18 19 16 H 0.000000 17 S 2.456702 0.000000 18 O 2.897128 1.445630 0.000000 19 O 3.203318 1.442259 2.485496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378805 0.7358417 0.6586556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3156794772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891028029104E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-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 0.000219090 -0.000000426 0.001580977 2 6 0.000219112 0.000000633 0.001580974 3 6 0.000682205 -0.000050374 -0.000029418 4 6 0.001376677 0.000009002 -0.002124212 5 6 0.001376609 -0.000009191 -0.002124107 6 6 0.000682098 0.000050394 -0.000029288 7 6 0.000276456 -0.000221632 0.001905860 8 6 0.000276453 0.000221886 0.001905965 9 1 0.000055143 -0.000004324 0.000003558 10 1 0.000147277 -0.000005810 -0.000327371 11 1 0.000147267 0.000005778 -0.000327352 12 1 0.000055126 0.000004326 0.000003578 13 1 0.000068394 -0.000127420 0.000180996 14 1 0.000068389 0.000127456 0.000181001 15 1 0.000028037 -0.000034448 0.000247731 16 1 0.000028033 0.000034468 0.000247705 17 16 -0.001814930 -0.000000027 0.000032807 18 8 -0.004252273 -0.000000032 0.000456791 19 8 0.000360835 -0.000000261 -0.003366196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252273 RMS 0.001025193 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 = 0.003484474 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 = 8.30153 # 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 0.688535 -0.713039 -0.434342 2 6 0 0.688521 0.713014 -0.434398 3 6 0 1.843400 1.414283 -0.110535 4 6 0 2.992278 0.697385 0.260978 5 6 0 2.992293 -0.697310 0.261029 6 6 0 1.843429 -1.414259 -0.110427 7 6 0 -0.674214 -1.310005 -0.584445 8 6 0 -0.674238 1.309943 -0.584556 9 1 0 1.850442 2.502325 -0.106665 10 1 0 3.886340 1.241133 0.564463 11 1 0 3.886367 -1.241016 0.564553 12 1 0 1.850493 -2.502301 -0.106476 13 1 0 -0.935500 -1.525488 -1.636498 14 1 0 -0.935525 1.525330 -1.636629 15 1 0 -0.777422 2.282556 -0.071372 16 1 0 -0.777379 -2.282576 -0.071176 17 16 0 -1.659122 -0.000009 0.136214 18 8 0 -1.462055 0.000053 1.568302 19 8 0 -3.005946 -0.000042 -0.380132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426053 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789265 2.406468 1.404238 0.000000 5 C 2.406468 2.789265 2.432455 1.394695 0.000000 6 C 1.389392 2.442142 2.828542 2.432455 1.404238 7 C 1.495321 2.443802 3.739614 4.264683 3.812282 8 C 2.443802 1.495320 2.563997 3.812282 4.264684 9 H 3.434525 2.158495 1.088072 2.167201 3.417116 10 H 3.878448 3.391560 2.158520 1.089546 2.156143 11 H 3.391560 3.878448 3.417612 2.156143 1.089546 12 H 2.158495 3.434525 3.916592 3.417116 2.167201 13 H 2.177784 3.015523 4.323552 4.895817 4.440050 14 H 3.015520 2.177783 3.172337 4.440050 4.895813 15 H 3.354753 2.178128 2.761185 4.102909 4.816725 16 H 2.178127 3.354751 4.531754 4.816722 4.102908 17 S 2.519015 2.519013 3.785335 4.705045 4.705047 18 O 3.023924 3.023921 3.967942 4.694300 4.694304 19 O 3.763043 3.763041 5.058572 6.072571 6.072573 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739615 2.619949 0.000000 9 H 3.916592 4.597393 2.832695 0.000000 10 H 3.417612 5.350416 4.703600 2.487147 0.000000 11 H 2.158520 4.703600 5.350417 4.313714 2.482149 12 H 1.088072 2.832697 4.597394 5.004625 4.313714 13 H 3.172335 1.105224 3.035541 5.130803 5.979010 14 H 4.323547 3.035539 1.105224 3.325195 5.308103 15 H 4.531758 3.630481 1.104527 2.637274 4.820740 16 H 2.761186 1.104527 3.630481 5.459119 5.879697 17 S 3.785339 1.790386 1.790386 4.317141 5.698770 18 O 3.967950 2.640315 2.640315 4.476552 5.581514 19 O 5.058575 2.682298 2.682296 5.470021 7.066568 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308102 3.325190 0.000000 14 H 5.979006 5.130797 3.050818 0.000000 15 H 5.879702 5.459123 4.120171 1.745971 0.000000 16 H 4.820739 2.637279 1.745971 4.120169 4.565132 17 S 5.698773 4.317147 2.448106 2.448105 2.455726 18 O 5.581521 4.476564 3.588214 3.588214 2.892590 19 O 7.066571 5.470026 2.862199 2.862199 3.204981 16 17 18 19 16 H 0.000000 17 S 2.455726 0.000000 18 O 2.892588 1.445584 0.000000 19 O 3.204984 1.442411 2.485960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420965 0.7337493 0.6565273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2045011138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896224739803E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.000227769 0.000001075 0.001507634 2 6 0.000227787 -0.000000888 0.001507629 3 6 0.000667483 -0.000049451 -0.000056400 4 6 0.001308585 0.000009605 -0.002052159 5 6 0.001308528 -0.000009779 -0.002052065 6 6 0.000667394 0.000049466 -0.000056283 7 6 0.000276132 -0.000203410 0.001860185 8 6 0.000276130 0.000203645 0.001860276 9 1 0.000054381 -0.000004220 -0.000000375 10 1 0.000138636 -0.000005518 -0.000314343 11 1 0.000138628 0.000005489 -0.000314326 12 1 0.000054367 0.000004222 -0.000000358 13 1 0.000064466 -0.000121436 0.000177280 14 1 0.000064462 0.000121469 0.000177284 15 1 0.000028507 -0.000034430 0.000240193 16 1 0.000028503 0.000034449 0.000240170 17 16 -0.001731390 -0.000000024 0.000091208 18 8 -0.004215225 -0.000000037 0.000452899 19 8 0.000414857 -0.000000228 -0.003268449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215225 RMS 0.000998697 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 = 0.003480089 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54584 # 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 0.689623 -0.712976 -0.426686 2 6 0 0.689610 0.712952 -0.426743 3 6 0 1.846780 1.414143 -0.110908 4 6 0 2.998980 0.697371 0.250484 5 6 0 2.998995 -0.697296 0.250536 6 6 0 1.846808 -1.414120 -0.110800 7 6 0 -0.672742 -1.311009 -0.574851 8 6 0 -0.672766 1.310949 -0.574962 9 1 0 1.853753 2.502196 -0.106799 10 1 0 3.895762 1.241179 0.545705 11 1 0 3.895788 -1.241064 0.545796 12 1 0 1.853804 -2.502172 -0.106608 13 1 0 -0.931733 -1.533023 -1.626242 14 1 0 -0.931759 1.532866 -1.626372 15 1 0 -0.775643 2.280905 -0.056420 16 1 0 -0.775601 -2.280923 -0.056225 17 16 0 -1.662376 -0.000009 0.136409 18 8 0 -1.478397 0.000053 1.570189 19 8 0 -3.004371 -0.000043 -0.392782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425928 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789403 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828263 2.432369 1.404255 7 C 1.495204 2.444250 3.740280 4.265714 3.813077 8 C 2.444250 1.495204 2.564002 3.813077 4.265714 9 H 3.434364 2.158469 1.088083 2.167162 3.417019 10 H 3.878607 3.391768 2.158561 1.089541 2.156155 11 H 3.391768 3.878607 3.417576 2.156155 1.089541 12 H 2.158469 3.434364 3.916324 3.417019 2.167162 13 H 2.177202 3.018601 4.324599 4.893594 4.435240 14 H 3.018598 2.177201 3.167176 4.435240 4.893591 15 H 3.353718 2.177747 2.762490 4.104821 4.817862 16 H 2.177747 3.353717 4.531378 4.817859 4.104820 17 S 2.521368 2.521367 3.791460 4.714615 4.714617 18 O 3.032529 3.032526 3.985291 4.719616 4.719620 19 O 3.762315 3.762314 5.060932 6.077861 6.077863 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740280 2.621958 0.000000 9 H 3.916324 4.598129 2.832233 0.000000 10 H 3.417576 5.351686 4.704488 2.487112 0.000000 11 H 2.158561 4.704488 5.351687 4.313674 2.482244 12 H 1.088083 2.832234 4.598129 5.004368 4.313674 13 H 3.167174 1.105345 3.043095 5.133287 5.976475 14 H 4.324595 3.043093 1.105345 3.317797 5.301694 15 H 4.531382 3.630594 1.104665 2.639173 4.823444 16 H 2.762491 1.104665 3.630593 5.458414 5.881254 17 S 3.791464 1.789969 1.789968 4.322424 5.709726 18 O 3.985298 2.639917 2.639917 4.491796 5.609950 19 O 5.060935 2.681096 2.681095 5.472143 7.073416 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.301693 3.317793 0.000000 14 H 5.976472 5.133281 3.065889 0.000000 15 H 5.881259 5.458419 4.127318 1.746048 0.000000 16 H 4.823443 2.639177 1.746048 4.127316 4.561828 17 S 5.709729 4.322429 2.447633 2.447633 2.454801 18 O 5.609957 4.491808 3.586967 3.586967 2.888253 19 O 7.073419 5.472148 2.857845 2.857845 3.206725 16 17 18 19 16 H 0.000000 17 S 2.454801 0.000000 18 O 2.888251 1.445536 0.000000 19 O 3.206728 1.442564 2.486333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461079 0.7316730 0.6544388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0932328354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901278088596E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000232060 0.000002136 0.001441572 2 6 0.000232075 -0.000001965 0.001441568 3 6 0.000649336 -0.000048536 -0.000078135 4 6 0.001242375 0.000010098 -0.001984354 5 6 0.001242326 -0.000010261 -0.001984268 6 6 0.000649261 0.000048549 -0.000078028 7 6 0.000273613 -0.000190825 0.001820019 8 6 0.000273611 0.000191043 0.001820097 9 1 0.000053218 -0.000004124 -0.000003557 10 1 0.000130404 -0.000005277 -0.000302304 11 1 0.000130397 0.000005250 -0.000302289 12 1 0.000053205 0.000004125 -0.000003541 13 1 0.000060886 -0.000117155 0.000174462 14 1 0.000060882 0.000117186 0.000174465 15 1 0.000028869 -0.000034698 0.000234186 16 1 0.000028866 0.000034716 0.000234166 17 16 -0.001650958 -0.000000020 0.000133018 18 8 -0.004155599 -0.000000042 0.000437910 19 8 0.000465173 -0.000000201 -0.003174988 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155599 RMS 0.000972130 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 = 0.003506946 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79015 # 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 0.690758 -0.712907 -0.419149 2 6 0 0.690745 0.712885 -0.419206 3 6 0 1.850156 1.414003 -0.111395 4 6 0 3.005524 0.697360 0.240043 5 6 0 3.005538 -0.697287 0.240096 6 6 0 1.850184 -1.413979 -0.111287 7 6 0 -0.671246 -1.311986 -0.565191 8 6 0 -0.671270 1.311926 -0.565301 9 1 0 1.857078 2.502066 -0.107117 10 1 0 3.904903 1.241226 0.527129 11 1 0 3.904928 -1.241113 0.527221 12 1 0 1.857128 -2.502041 -0.106925 13 1 0 -0.928074 -1.540539 -1.615843 14 1 0 -0.928100 1.540385 -1.615973 15 1 0 -0.773797 2.279184 -0.041388 16 1 0 -0.773755 -2.279201 -0.041195 17 16 0 -1.665563 -0.000009 0.136678 18 8 0 -1.494933 0.000053 1.572061 19 8 0 -3.002560 -0.000043 -0.405426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425792 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406876 1.404265 0.000000 5 C 2.406876 2.789539 2.432282 1.394647 0.000000 6 C 1.389442 2.441856 2.827982 2.432282 1.404265 7 C 1.495085 2.444674 3.740911 4.266674 3.813801 8 C 2.444674 1.495085 2.563989 3.813801 4.266675 9 H 3.434198 2.158449 1.088093 2.167120 3.416924 10 H 3.878763 3.391977 2.158599 1.089537 2.156172 11 H 3.391977 3.878763 3.417537 2.156172 1.089537 12 H 2.158449 3.434198 3.916053 3.416924 2.167120 13 H 2.176618 3.021661 4.325650 4.891390 4.430450 14 H 3.021658 2.176618 3.162030 4.430450 4.891387 15 H 3.352646 2.177366 2.763796 4.106658 4.818920 16 H 2.177366 3.352645 4.530959 4.818917 4.106657 17 S 2.523770 2.523769 3.797532 4.723988 4.723990 18 O 3.041460 3.041457 4.002862 4.744958 4.744961 19 O 3.761510 3.761510 5.063085 6.082768 6.082769 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740911 2.623913 0.000000 9 H 3.916053 4.598831 2.831768 0.000000 10 H 3.417537 5.352867 4.705290 2.487080 0.000000 11 H 2.158599 4.705290 5.352868 4.313636 2.482339 12 H 1.088093 2.831768 4.598832 5.004107 4.313636 13 H 3.162028 1.105471 3.050598 5.135755 5.973961 14 H 4.325645 3.050596 1.105472 3.310392 5.295309 15 H 4.530962 3.630618 1.104801 2.641118 4.826054 16 H 2.763797 1.104801 3.630618 5.457668 5.882706 17 S 3.797535 1.789573 1.789573 4.327681 5.720420 18 O 4.002868 2.639650 2.639650 4.507293 5.638317 19 O 5.063087 2.679877 2.679877 5.474086 7.079791 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295308 3.310388 0.000000 14 H 5.973957 5.135750 3.080924 0.000000 15 H 5.882710 5.457672 4.134368 1.746125 0.000000 16 H 4.826054 2.641121 1.746125 4.134366 4.558385 17 S 5.720423 4.327685 2.447132 2.447132 2.453910 18 O 5.638323 4.507304 3.585734 3.585734 2.884042 19 O 7.079793 5.474090 2.853372 2.853371 3.208549 16 17 18 19 16 H 0.000000 17 S 2.453910 0.000000 18 O 2.884041 1.445489 0.000000 19 O 3.208550 1.442719 2.486643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499376 0.7296219 0.6523921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9825505295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906191152938E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-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 0.000233296 0.000002843 0.001381278 2 6 0.000233310 -0.000002686 0.001381272 3 6 0.000628896 -0.000047630 -0.000095449 4 6 0.001178401 0.000010486 -0.001920109 5 6 0.001178359 -0.000010638 -0.001920034 6 6 0.000628833 0.000047640 -0.000095353 7 6 0.000269576 -0.000181834 0.001783037 8 6 0.000269574 0.000182039 0.001783105 9 1 0.000051769 -0.000004035 -0.000006094 10 1 0.000122568 -0.000005078 -0.000291101 11 1 0.000122563 0.000005052 -0.000291088 12 1 0.000051759 0.000004036 -0.000006080 13 1 0.000057612 -0.000113930 0.000172178 14 1 0.000057608 0.000113959 0.000172180 15 1 0.000029110 -0.000035152 0.000229095 16 1 0.000029106 0.000035169 0.000229076 17 16 -0.001573608 -0.000000017 0.000162746 18 8 -0.004080450 -0.000000047 0.000415446 19 8 0.000511717 -0.000000178 -0.003084103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080450 RMS 0.000945575 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 = 0.003556549 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03446 # 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 0.691927 -0.712835 -0.411712 2 6 0 0.691914 0.712813 -0.411769 3 6 0 1.853515 1.413861 -0.111979 4 6 0 3.011910 0.697353 0.229646 5 6 0 3.011923 -0.697280 0.229699 6 6 0 1.853543 -1.413838 -0.111870 7 6 0 -0.669732 -1.312949 -0.555451 8 6 0 -0.669755 1.312890 -0.555561 9 1 0 1.860400 2.501934 -0.107592 10 1 0 3.913773 1.241273 0.508707 11 1 0 3.913798 -1.241161 0.508800 12 1 0 1.860449 -2.501910 -0.107399 13 1 0 -0.924514 -1.548088 -1.605284 14 1 0 -0.924540 1.547936 -1.605414 15 1 0 -0.771888 2.277389 -0.026231 16 1 0 -0.771846 -2.277404 -0.026039 17 16 0 -1.668684 -0.000009 0.137006 18 8 0 -1.511614 0.000053 1.573890 19 8 0 -3.000516 -0.000044 -0.418066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425647 0.000000 3 C 2.441713 1.389482 0.000000 4 C 2.789675 2.407080 1.404268 0.000000 5 C 2.407080 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441713 2.827699 2.432195 1.404268 7 C 1.494962 2.445083 3.741515 4.267572 3.814458 8 C 2.445083 1.494962 2.563953 3.814458 4.267573 9 H 3.434029 2.158435 1.088104 2.167076 3.416833 10 H 3.878917 3.392185 2.158634 1.089532 2.156192 11 H 3.392185 3.878917 3.417495 2.156192 1.089532 12 H 2.158435 3.434029 3.915780 3.416833 2.167076 13 H 2.176039 3.024730 4.326725 4.889213 4.425672 14 H 3.024727 2.176039 3.156884 4.425672 4.889211 15 H 3.351535 2.176983 2.765100 4.108420 4.819895 16 H 2.176983 3.351533 4.530491 4.819892 4.108419 17 S 2.526202 2.526201 3.803539 4.733165 4.733166 18 O 3.050642 3.050640 4.020585 4.770271 4.770274 19 O 3.760618 3.760617 5.065021 6.087294 6.087295 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741515 2.625838 0.000000 9 H 3.915780 4.599508 2.831288 0.000000 10 H 3.417495 5.353970 4.706010 2.487053 0.000000 11 H 2.158634 4.706010 5.353970 4.313600 2.482433 12 H 1.088104 2.831289 4.599509 5.003844 4.313600 13 H 3.156883 1.105601 3.058107 5.138240 5.971475 14 H 4.326722 3.058105 1.105601 3.302950 5.288934 15 H 4.530494 3.630569 1.104934 2.643101 4.828573 16 H 2.765101 1.104934 3.630568 5.456872 5.884051 17 S 3.803542 1.789193 1.789193 4.332896 5.730861 18 O 4.020591 2.639476 2.639476 4.522972 5.666574 19 O 5.065022 2.678646 2.678646 5.475837 7.085701 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288934 3.302946 0.000000 14 H 5.971472 5.138236 3.096024 0.000000 15 H 5.884055 5.456875 4.141374 1.746203 0.000000 16 H 4.828572 2.643104 1.746203 4.141372 4.554793 17 S 5.730863 4.332900 2.446612 2.446612 2.453045 18 O 5.666579 4.522981 3.584491 3.584491 2.879903 19 O 7.085703 5.475840 2.848809 2.848809 3.210454 16 17 18 19 16 H 0.000000 17 S 2.453045 0.000000 18 O 2.879903 1.445444 0.000000 19 O 3.210455 1.442873 2.486909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536039 0.7276019 0.6503882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8729212062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910966472927E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000232395 0.000003284 0.001325615 2 6 0.000232406 -0.000003139 0.001325609 3 6 0.000607013 -0.000046732 -0.000109086 4 6 0.001116814 0.000010799 -0.001858864 5 6 0.001116780 -0.000010943 -0.001858795 6 6 0.000606959 0.000046740 -0.000108998 7 6 0.000264487 -0.000175080 0.001747751 8 6 0.000264485 0.000175274 0.001747809 9 1 0.000050126 -0.000003951 -0.000008091 10 1 0.000115110 -0.000004912 -0.000280601 11 1 0.000115106 0.000004888 -0.000280589 12 1 0.000050118 0.000003952 -0.000008078 13 1 0.000054609 -0.000111334 0.000170191 14 1 0.000054605 0.000111360 0.000170192 15 1 0.000029227 -0.000035721 0.000224514 16 1 0.000029224 0.000035738 0.000224498 17 16 -0.001499276 -0.000000016 0.000183642 18 8 -0.003994718 -0.000000050 0.000388049 19 8 0.000554531 -0.000000158 -0.002994768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994718 RMS 0.000919120 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 = 0.003628535 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27877 # 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 0.693122 -0.712758 -0.404362 2 6 0 0.693109 0.712737 -0.404419 3 6 0 1.856849 1.413719 -0.112648 4 6 0 3.018139 0.697349 0.219285 5 6 0 3.018153 -0.697277 0.219338 6 6 0 1.856876 -1.413695 -0.112538 7 6 0 -0.668204 -1.313905 -0.545626 8 6 0 -0.668228 1.313847 -0.545735 9 1 0 1.863706 2.501802 -0.108199 10 1 0 3.922382 1.241319 0.490417 11 1 0 3.922407 -1.241208 0.490510 12 1 0 1.863754 -2.501778 -0.108006 13 1 0 -0.921046 -1.555703 -1.594553 14 1 0 -0.921073 1.555552 -1.594683 15 1 0 -0.769923 2.275514 -0.010921 16 1 0 -0.769880 -2.275529 -0.010730 17 16 0 -1.671738 -0.000009 0.137379 18 8 0 -1.528401 0.000052 1.575655 19 8 0 -2.998241 -0.000045 -0.430700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827414 2.432107 1.404265 7 C 1.494838 2.445484 3.742097 4.268414 3.815052 8 C 2.445484 1.494838 2.563894 3.815053 4.268414 9 H 3.433858 2.158425 1.088114 2.167029 3.416743 10 H 3.879068 3.392394 2.158666 1.089528 2.156216 11 H 3.392394 3.879068 3.417451 2.156216 1.089528 12 H 2.158425 3.433858 3.915506 3.416743 2.167029 13 H 2.175465 3.027827 4.327841 4.887067 4.420903 14 H 3.027824 2.175465 3.151729 4.420903 4.887065 15 H 3.350383 2.176597 2.766400 4.110111 4.820790 16 H 2.176597 3.350382 4.529971 4.820788 4.110110 17 S 2.528648 2.528647 3.809471 4.742148 4.742149 18 O 3.060021 3.060019 4.038408 4.795517 4.795520 19 O 3.759630 3.759629 5.066733 6.091442 6.091443 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742098 2.627752 0.000000 9 H 3.915506 4.600167 2.830789 0.000000 10 H 3.417451 5.355001 4.706652 2.487028 0.000000 11 H 2.158666 4.706652 5.355001 4.313563 2.482527 12 H 1.088114 2.830789 4.600167 5.003580 4.313563 13 H 3.151727 1.105732 3.065657 5.140763 5.969022 14 H 4.327838 3.065656 1.105732 3.295454 5.282560 15 H 4.529974 3.630453 1.105067 2.645122 4.831007 16 H 2.766400 1.105067 3.630452 5.456021 5.885294 17 S 3.809473 1.788826 1.788826 4.338057 5.741055 18 O 4.038413 2.639367 2.639366 4.538778 5.694692 19 O 5.066734 2.677407 2.677407 5.477388 7.091154 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282559 3.295451 0.000000 14 H 5.969019 5.140758 3.111254 0.000000 15 H 5.885297 5.456024 4.148368 1.746281 0.000000 16 H 4.831006 2.645125 1.746281 4.148366 4.551043 17 S 5.741057 4.338061 2.446081 2.446081 2.452197 18 O 5.694697 4.538787 3.583221 3.583221 2.875803 19 O 7.091155 5.477390 2.844181 2.844181 3.212442 16 17 18 19 16 H 0.000000 17 S 2.452197 0.000000 18 O 2.875802 1.445401 0.000000 19 O 3.212443 1.443026 2.487145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571214 0.7256169 0.6484276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7646668573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915606306482E-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=3.95D-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 0.000229994 0.000003522 0.001273727 2 6 0.000230005 -0.000003386 0.001273719 3 6 0.000584286 -0.000045840 -0.000119693 4 6 0.001057655 0.000011048 -0.001800144 5 6 0.001057625 -0.000011185 -0.001800082 6 6 0.000584243 0.000045846 -0.000119616 7 6 0.000258675 -0.000169677 0.001713240 8 6 0.000258673 0.000169859 0.001713288 9 1 0.000048355 -0.000003871 -0.000009643 10 1 0.000108010 -0.000004775 -0.000270692 11 1 0.000108006 0.000004752 -0.000270682 12 1 0.000048348 0.000003871 -0.000009631 13 1 0.000051842 -0.000109087 0.000168348 14 1 0.000051839 0.000109111 0.000168347 15 1 0.000029229 -0.000036358 0.000220188 16 1 0.000029226 0.000036375 0.000220174 17 16 -0.001427865 -0.000000014 0.000198043 18 8 -0.003901855 -0.000000051 0.000357516 19 8 0.000593708 -0.000000140 -0.002906406 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901855 RMS 0.000892841 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 = 0.003717737 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52308 # 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 0.694336 -0.712679 -0.397087 2 6 0 0.694323 0.712659 -0.397144 3 6 0 1.860149 1.413577 -0.113389 4 6 0 3.024214 0.697347 0.208953 5 6 0 3.024227 -0.697276 0.209006 6 6 0 1.860176 -1.413553 -0.113279 7 6 0 -0.666667 -1.314860 -0.535711 8 6 0 -0.666690 1.314803 -0.535820 9 1 0 1.866986 2.501670 -0.108919 10 1 0 3.930739 1.241364 0.472239 11 1 0 3.930764 -1.241255 0.472333 12 1 0 1.867034 -2.501645 -0.108725 13 1 0 -0.917663 -1.563402 -1.583644 14 1 0 -0.917690 1.563252 -1.583775 15 1 0 -0.767905 2.273558 0.004559 16 1 0 -0.767863 -2.273571 0.004750 17 16 0 -1.674729 -0.000009 0.137789 18 8 0 -1.545268 0.000052 1.577340 19 8 0 -2.995738 -0.000045 -0.443326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425338 0.000000 3 C 2.441427 1.389587 0.000000 4 C 2.789944 2.407484 1.404257 0.000000 5 C 2.407484 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441427 2.827129 2.432019 1.404257 7 C 1.494713 2.445879 3.742662 4.269203 3.815588 8 C 2.445879 1.494713 2.563809 3.815588 4.269204 9 H 3.433684 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392602 2.158695 1.089524 2.156242 11 H 3.392602 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433684 3.915231 3.416656 2.166980 13 H 2.174899 3.030962 4.329005 4.884954 4.416137 14 H 3.030960 2.174899 3.146557 4.416137 4.884952 15 H 3.349191 2.176208 2.767697 4.111737 4.821609 16 H 2.176208 3.349190 4.529399 4.821607 4.111736 17 S 2.531098 2.531097 3.815321 4.750940 4.750941 18 O 3.069556 3.069554 4.056289 4.820671 4.820673 19 O 3.758541 3.758541 5.068217 6.095215 6.095216 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742662 2.629663 0.000000 9 H 3.915231 4.600809 2.830267 0.000000 10 H 3.417404 5.355967 4.707222 2.487005 0.000000 11 H 2.158695 4.707222 5.355968 4.313528 2.482619 12 H 1.088124 2.830267 4.600810 5.003315 4.313528 13 H 3.146556 1.105864 3.073270 5.143334 5.966605 14 H 4.329002 3.073268 1.105865 3.287894 5.276180 15 H 4.529401 3.630273 1.105199 2.647180 4.833364 16 H 2.767697 1.105199 3.630273 5.455114 5.886440 17 S 3.815323 1.788469 1.788469 4.343156 5.751012 18 O 4.056294 2.639303 2.639302 4.554672 5.722653 19 O 5.068218 2.676163 2.676163 5.478731 7.096158 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276179 3.287891 0.000000 14 H 5.966602 5.143330 3.126654 0.000000 15 H 5.886443 5.455117 4.155367 1.746360 0.000000 16 H 4.833364 2.647182 1.746360 4.155366 4.547129 17 S 5.751013 4.343159 2.445542 2.445542 2.451364 18 O 5.722657 4.554680 3.581912 3.581912 2.871718 19 O 7.096158 5.478733 2.839508 2.839508 3.214516 16 17 18 19 16 H 0.000000 17 S 2.451364 0.000000 18 O 2.871718 1.445361 0.000000 19 O 3.214517 1.443178 2.487360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605014 0.7236693 0.6465102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6580085496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920112759191E-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 0.000226531 0.000003614 0.001224948 2 6 0.000226540 -0.000003489 0.001224941 3 6 0.000561169 -0.000044955 -0.000127820 4 6 0.001000880 0.000011263 -0.001743567 5 6 0.001000855 -0.000011393 -0.001743514 6 6 0.000561131 0.000044961 -0.000127750 7 6 0.000252373 -0.000165050 0.001678951 8 6 0.000252371 0.000165222 0.001678991 9 1 0.000046506 -0.000003794 -0.000010833 10 1 0.000101246 -0.000004659 -0.000261282 11 1 0.000101242 0.000004638 -0.000261273 12 1 0.000046501 0.000003794 -0.000010822 13 1 0.000049282 -0.000107012 0.000166553 14 1 0.000049278 0.000107035 0.000166552 15 1 0.000029126 -0.000037029 0.000215957 16 1 0.000029124 0.000037045 0.000215945 17 16 -0.001359268 -0.000000012 0.000207632 18 8 -0.003804275 -0.000000052 0.000325118 19 8 0.000629389 -0.000000128 -0.002818729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804275 RMS 0.000866799 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 = 0.003822434 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76739 # 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 0.695564 -0.712598 -0.389878 2 6 0 0.695551 0.712578 -0.389935 3 6 0 1.863410 1.413434 -0.114194 4 6 0 3.030136 0.697347 0.198645 5 6 0 3.030150 -0.697277 0.198698 6 6 0 1.863437 -1.413410 -0.114084 7 6 0 -0.665122 -1.315817 -0.525705 8 6 0 -0.665145 1.315761 -0.525814 9 1 0 1.870231 2.501537 -0.109734 10 1 0 3.938852 1.241409 0.454157 11 1 0 3.938877 -1.241301 0.454252 12 1 0 1.870279 -2.501513 -0.109539 13 1 0 -0.914358 -1.571196 -1.572554 14 1 0 -0.914385 1.571048 -1.572685 15 1 0 -0.765840 2.271516 0.020217 16 1 0 -0.765798 -2.271528 0.020406 17 16 0 -1.677655 -0.000009 0.138228 18 8 0 -1.562195 0.000052 1.578932 19 8 0 -2.993011 -0.000046 -0.455941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425176 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407685 1.404243 0.000000 5 C 2.407685 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826844 2.431930 1.404243 7 C 1.494586 2.446273 3.743210 4.269946 3.816069 8 C 2.446273 1.494586 2.563701 3.816069 4.269947 9 H 3.433510 2.158416 1.088134 2.166929 3.416570 10 H 3.879363 3.392810 2.158722 1.089521 2.156270 11 H 3.392810 3.879363 3.417354 2.156270 1.089521 12 H 2.158416 3.433510 3.914955 3.416570 2.166929 13 H 2.174342 3.034143 4.330222 4.882875 4.411373 14 H 3.034141 2.174342 3.141366 4.411373 4.882873 15 H 3.347957 2.175816 2.768994 4.113306 4.822357 16 H 2.175816 3.347956 4.528774 4.822355 4.113305 17 S 2.533545 2.533544 3.821084 4.759544 4.759545 18 O 3.079214 3.079213 4.074199 4.845712 4.845714 19 O 3.757350 3.757350 5.069471 6.098618 6.098618 6 7 8 9 10 6 C 0.000000 7 C 2.563701 0.000000 8 C 3.743210 2.631578 0.000000 9 H 3.914955 4.601439 2.829721 0.000000 10 H 3.417354 5.356875 4.707724 2.486984 0.000000 11 H 2.158722 4.707724 5.356876 4.313492 2.482710 12 H 1.088134 2.829721 4.601439 5.003050 4.313492 13 H 3.141365 1.105997 3.080957 5.145963 5.964223 14 H 4.330219 3.080956 1.105997 3.280263 5.269788 15 H 4.528776 3.630032 1.105331 2.649277 4.835655 16 H 2.768995 1.105331 3.630031 5.454149 5.887495 17 S 3.821085 1.788122 1.788122 4.348186 5.760737 18 O 4.074204 2.639271 2.639270 4.570621 5.750445 19 O 5.069472 2.674918 2.674918 5.479863 7.100719 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269788 3.280260 0.000000 14 H 5.964221 5.145959 3.142244 0.000000 15 H 5.887498 5.454151 4.162380 1.746441 0.000000 16 H 4.835655 2.649279 1.746441 4.162379 4.543044 17 S 5.760738 4.348188 2.445000 2.445000 2.450543 18 O 5.750448 4.570628 3.580556 3.580555 2.867634 19 O 7.100720 5.479864 2.834807 2.834808 3.216676 16 17 18 19 16 H 0.000000 17 S 2.450543 0.000000 18 O 2.867634 1.445324 0.000000 19 O 3.216677 1.443328 2.487557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637534 0.7217605 0.6446359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5530979402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924487852776E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 0.000222361 0.000003519 0.001178773 2 6 0.000222368 -0.000003401 0.001178766 3 6 0.000537871 -0.000044077 -0.000133940 4 6 0.000946469 0.000011368 -0.001688823 5 6 0.000946448 -0.000011493 -0.001688775 6 6 0.000537839 0.000044081 -0.000133877 7 6 0.000245733 -0.000160837 0.001644577 8 6 0.000245732 0.000161001 0.001644610 9 1 0.000044616 -0.000003719 -0.000011726 10 1 0.000094795 -0.000004561 -0.000252291 11 1 0.000094793 0.000004541 -0.000252283 12 1 0.000044612 0.000003719 -0.000011717 13 1 0.000046902 -0.000105002 0.000164750 14 1 0.000046899 0.000105023 0.000164748 15 1 0.000028932 -0.000037710 0.000211727 16 1 0.000028930 0.000037727 0.000211716 17 16 -0.001293355 -0.000000010 0.000213646 18 8 -0.003703676 -0.000000052 0.000291746 19 8 0.000661731 -0.000000116 -0.002731627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703676 RMS 0.000841042 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 = 0.003940875 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01170 # 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 0.696803 -0.712515 -0.382727 2 6 0 0.696790 0.712496 -0.382784 3 6 0 1.866628 1.413291 -0.115056 4 6 0 3.035909 0.697349 0.188356 5 6 0 3.035922 -0.697279 0.188410 6 6 0 1.866655 -1.413267 -0.114945 7 6 0 -0.663571 -1.316777 -0.515608 8 6 0 -0.663595 1.316722 -0.515717 9 1 0 1.873437 2.501405 -0.110631 10 1 0 3.946728 1.241453 0.436159 11 1 0 3.946752 -1.241347 0.436254 12 1 0 1.873484 -2.501380 -0.110435 13 1 0 -0.911126 -1.579091 -1.561281 14 1 0 -0.911154 1.578944 -1.561412 15 1 0 -0.763733 2.269386 0.036055 16 1 0 -0.763691 -2.269396 0.036244 17 16 0 -1.680519 -0.000009 0.138690 18 8 0 -1.579168 0.000052 1.580422 19 8 0 -2.990060 -0.000046 -0.468540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425011 0.000000 3 C 2.441145 1.389717 0.000000 4 C 2.790209 2.407884 1.404225 0.000000 5 C 2.407884 2.790209 2.431840 1.394628 0.000000 6 C 1.389717 2.441145 2.826558 2.431840 1.404225 7 C 1.494459 2.446666 3.743744 4.270646 3.816500 8 C 2.446666 1.494459 2.563569 3.816500 4.270647 9 H 3.433334 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393016 2.158746 1.089517 2.156300 11 H 3.393016 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433334 3.914680 3.416486 2.166876 13 H 2.173794 3.037371 4.331494 4.880830 4.406609 14 H 3.037369 2.173794 3.136154 4.406609 4.880828 15 H 3.346682 2.175422 2.770295 4.114824 4.823038 16 H 2.175422 3.346681 4.528096 4.823036 4.114823 17 S 2.535981 2.535981 3.826756 4.767963 4.767963 18 O 3.088972 3.088971 4.092115 4.870627 4.870629 19 O 3.756053 3.756053 5.070492 6.101653 6.101653 6 7 8 9 10 6 C 0.000000 7 C 2.563569 0.000000 8 C 3.743745 2.633499 0.000000 9 H 3.914680 4.602057 2.829151 0.000000 10 H 3.417303 5.357729 4.708165 2.486965 0.000000 11 H 2.158746 4.708164 5.357729 4.313456 2.482799 12 H 1.088144 2.829152 4.602057 5.002785 4.313456 13 H 3.136153 1.106131 3.088723 5.148653 5.961878 14 H 4.331491 3.088722 1.106131 3.272559 5.263384 15 H 4.528098 3.629728 1.105463 2.651417 4.837890 16 H 2.770295 1.105463 3.629728 5.453124 5.888467 17 S 3.826757 1.787782 1.787782 4.353141 5.770236 18 O 4.092119 2.639261 2.639260 4.586601 5.778057 19 O 5.070493 2.673676 2.673676 5.480780 7.104845 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263383 3.272556 0.000000 14 H 5.961876 5.148649 3.158036 0.000000 15 H 5.888469 5.453126 4.169410 1.746523 0.000000 16 H 4.837889 2.651419 1.746523 4.169409 4.538782 17 S 5.770238 4.353143 2.444456 2.444456 2.449732 18 O 5.778060 4.586607 3.579144 3.579144 2.863544 19 O 7.104846 5.480782 2.830093 2.830094 3.218924 16 17 18 19 16 H 0.000000 17 S 2.449732 0.000000 18 O 2.863544 1.445290 0.000000 19 O 3.218924 1.443477 2.487743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668850 0.7198915 0.6428043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4500387621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928733562446E-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 0.000217629 0.000003384 0.001134788 2 6 0.000217636 -0.000003273 0.001134782 3 6 0.000514744 -0.000043207 -0.000138402 4 6 0.000894261 0.000011494 -0.001635672 5 6 0.000894242 -0.000011614 -0.001635630 6 6 0.000514718 0.000043209 -0.000138346 7 6 0.000238875 -0.000156818 0.001609957 8 6 0.000238873 0.000156975 0.001609985 9 1 0.000042712 -0.000003646 -0.000012385 10 1 0.000088642 -0.000004477 -0.000243660 11 1 0.000088639 0.000004458 -0.000243653 12 1 0.000042708 0.000003646 -0.000012376 13 1 0.000044679 -0.000102991 0.000162906 14 1 0.000044676 0.000103011 0.000162903 15 1 0.000028660 -0.000038388 0.000207446 16 1 0.000028657 0.000038404 0.000207436 17 16 -0.001230007 -0.000000009 0.000216971 18 8 -0.003601246 -0.000000052 0.000258048 19 8 0.000690902 -0.000000107 -0.002645098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601246 RMS 0.000815601 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 = 0.004072745 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25601 # 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 0.698051 -0.712431 -0.375629 2 6 0 0.698037 0.712412 -0.375686 3 6 0 1.869801 1.413149 -0.115967 4 6 0 3.041533 0.697353 0.178084 5 6 0 3.041547 -0.697284 0.178138 6 6 0 1.869827 -1.413125 -0.115856 7 6 0 -0.662017 -1.317740 -0.505421 8 6 0 -0.662040 1.317687 -0.505530 9 1 0 1.876598 2.501272 -0.111598 10 1 0 3.954373 1.241496 0.418234 11 1 0 3.954397 -1.241391 0.418330 12 1 0 1.876645 -2.501248 -0.111402 13 1 0 -0.907963 -1.587089 -1.549826 14 1 0 -0.907990 1.586944 -1.549957 15 1 0 -0.761587 2.267165 0.052073 16 1 0 -0.761545 -2.267174 0.052261 17 16 0 -1.683321 -0.000009 0.139172 18 8 0 -1.596173 0.000051 1.581802 19 8 0 -2.986888 -0.000047 -0.481120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424843 0.000000 3 C 2.441006 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441006 2.826273 2.431751 1.404203 7 C 1.494332 2.447059 3.744266 4.271307 3.816883 8 C 2.447059 1.494332 2.563414 3.816884 4.271307 9 H 3.433158 2.158418 1.088154 2.166821 3.416404 10 H 3.879650 3.393222 2.158767 1.089514 2.156332 11 H 3.393222 3.879650 3.417249 2.156332 1.089514 12 H 2.158418 3.433158 3.914405 3.416404 2.166821 13 H 2.173256 3.040649 4.332822 4.878818 4.401844 14 H 3.040647 2.173256 3.130919 4.401844 4.878816 15 H 3.345364 2.175025 2.771603 4.116298 4.823657 16 H 2.175025 3.345363 4.527367 4.823656 4.116297 17 S 2.538404 2.538403 3.832334 4.776199 4.776200 18 O 3.098811 3.098809 4.110017 4.895403 4.895405 19 O 3.754649 3.754649 5.071280 6.104325 6.104325 6 7 8 9 10 6 C 0.000000 7 C 2.563414 0.000000 8 C 3.744266 2.635427 0.000000 9 H 3.914405 4.602664 2.828558 0.000000 10 H 3.417249 5.358533 4.708547 2.486947 0.000000 11 H 2.158767 4.708547 5.358534 4.313421 2.482887 12 H 1.088154 2.828558 4.602664 5.002520 4.313421 13 H 3.130918 1.106264 3.096571 5.151405 5.959569 14 H 4.332820 3.096570 1.106264 3.264782 5.256965 15 H 4.527369 3.629360 1.105594 2.653604 4.840077 16 H 2.771603 1.105595 3.629360 5.452038 5.889362 17 S 3.832336 1.787450 1.787450 4.358018 5.779516 18 O 4.110020 2.639266 2.639265 4.602591 5.805483 19 O 5.071281 2.672440 2.672440 5.481481 7.108542 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256965 3.264780 0.000000 14 H 5.959567 5.151402 3.174033 0.000000 15 H 5.889364 5.452041 4.176455 1.746607 0.000000 16 H 4.840076 2.653605 1.746607 4.176454 4.534338 17 S 5.779517 4.358020 2.443914 2.443914 2.448930 18 O 5.805486 4.602597 3.577673 3.577672 2.859442 19 O 7.108542 5.481482 2.825379 2.825380 3.221259 16 17 18 19 16 H 0.000000 17 S 2.448930 0.000000 18 O 2.859442 1.445260 0.000000 19 O 3.221259 1.443623 2.487918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699026 0.7180626 0.6410150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3489025474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932851838364E-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=8.93D-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 0.000212512 0.000003192 0.001092680 2 6 0.000212517 -0.000003087 0.001092675 3 6 0.000491897 -0.000042344 -0.000141527 4 6 0.000844181 0.000011620 -0.001583913 5 6 0.000844166 -0.000011734 -0.001583875 6 6 0.000491874 0.000042345 -0.000141476 7 6 0.000231879 -0.000152864 0.001575034 8 6 0.000231878 0.000153013 0.001575055 9 1 0.000040812 -0.000003575 -0.000012854 10 1 0.000082767 -0.000004404 -0.000235338 11 1 0.000082765 0.000004386 -0.000235332 12 1 0.000040809 0.000003575 -0.000012847 13 1 0.000042593 -0.000100942 0.000161002 14 1 0.000042590 0.000100960 0.000160999 15 1 0.000028319 -0.000039050 0.000203086 16 1 0.000028317 0.000039066 0.000203077 17 16 -0.001169107 -0.000000008 0.000218259 18 8 -0.003497831 -0.000000050 0.000224493 19 8 0.000717062 -0.000000100 -0.002559199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497831 RMS 0.000790504 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 = 0.004217153 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50032 # 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 0.699304 -0.712345 -0.368579 2 6 0 0.699291 0.712328 -0.368636 3 6 0 1.872925 1.413007 -0.116923 4 6 0 3.047012 0.697358 0.167825 5 6 0 3.047025 -0.697290 0.167879 6 6 0 1.872951 -1.412983 -0.116812 7 6 0 -0.660459 -1.318707 -0.495146 8 6 0 -0.660483 1.318654 -0.495254 9 1 0 1.879711 2.501140 -0.112626 10 1 0 3.961791 1.241539 0.400373 11 1 0 3.961815 -1.241435 0.400469 12 1 0 1.879757 -2.501116 -0.112429 13 1 0 -0.904863 -1.595189 -1.538188 14 1 0 -0.904891 1.595045 -1.538320 15 1 0 -0.759405 2.264850 0.068270 16 1 0 -0.759363 -2.264857 0.068457 17 16 0 -1.686062 -0.000009 0.139670 18 8 0 -1.613202 0.000051 1.583066 19 8 0 -2.983497 -0.000047 -0.493675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424673 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790471 2.408279 1.404177 0.000000 5 C 2.408279 2.790471 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825989 2.431661 1.404177 7 C 1.494205 2.447453 3.744776 4.271930 3.817224 8 C 2.447453 1.494205 2.563238 3.817224 4.271930 9 H 3.432982 2.158422 1.088163 2.166766 3.416323 10 H 3.879791 3.393427 2.158786 1.089510 2.156364 11 H 3.393427 3.879791 3.417194 2.156364 1.089510 12 H 2.158422 3.432982 3.914131 3.416323 2.166766 13 H 2.172728 3.043976 4.334206 4.876840 4.397079 14 H 3.043975 2.172728 3.125662 4.397079 4.876838 15 H 3.344003 2.174627 2.772921 4.117736 4.824220 16 H 2.174627 3.344002 4.526587 4.824218 4.117735 17 S 2.540808 2.540808 3.837817 4.784255 4.784256 18 O 3.108715 3.108713 4.127891 4.920034 4.920036 19 O 3.753137 3.753137 5.071834 6.106635 6.106635 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744776 2.637362 0.000000 9 H 3.914131 4.603262 2.827943 0.000000 10 H 3.417194 5.359292 4.708876 2.486930 0.000000 11 H 2.158786 4.708876 5.359292 4.313385 2.482974 12 H 1.088163 2.827943 4.603262 5.002256 4.313385 13 H 3.125662 1.106396 3.104499 5.154221 5.957295 14 H 4.334204 3.104499 1.106396 3.256934 5.250532 15 H 4.526589 3.628927 1.105726 2.655840 4.842226 16 H 2.772921 1.105726 3.628926 5.450893 5.890185 17 S 3.837818 1.787125 1.787125 4.362813 5.788579 18 O 4.127894 2.639281 2.639281 4.618577 5.832718 19 O 5.071834 2.671212 2.671212 5.481964 7.111813 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250532 3.256931 0.000000 14 H 5.957293 5.154218 3.190234 0.000000 15 H 5.890187 5.450895 4.183511 1.746692 0.000000 16 H 4.842225 2.655842 1.746692 4.183510 4.529707 17 S 5.788580 4.362815 2.443374 2.443374 2.448138 18 O 5.832721 4.618582 3.576137 3.576137 2.855326 19 O 7.111814 5.481965 2.820674 2.820675 3.223683 16 17 18 19 16 H 0.000000 17 S 2.448138 0.000000 18 O 2.855327 1.445234 0.000000 19 O 3.223683 1.443768 2.488084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728115 0.7162742 0.6392675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2497380767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936844618279E-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 0.000207102 0.000002981 0.001052196 2 6 0.000207107 -0.000002882 0.001052189 3 6 0.000469457 -0.000041489 -0.000143556 4 6 0.000796126 0.000011746 -0.001533396 5 6 0.000796113 -0.000011857 -0.001533360 6 6 0.000469439 0.000041489 -0.000143510 7 6 0.000224806 -0.000148907 0.001539796 8 6 0.000224804 0.000149051 0.001539814 9 1 0.000038931 -0.000003504 -0.000013172 10 1 0.000077156 -0.000004341 -0.000227286 11 1 0.000077154 0.000004323 -0.000227280 12 1 0.000038928 0.000003504 -0.000013165 13 1 0.000040627 -0.000098833 0.000159032 14 1 0.000040624 0.000098851 0.000159028 15 1 0.000027923 -0.000039690 0.000198637 16 1 0.000027921 0.000039705 0.000198629 17 16 -0.001110540 -0.000000006 0.000218001 18 8 -0.003394044 -0.000000051 0.000191421 19 8 0.000740366 -0.000000092 -0.002474020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394044 RMS 0.000765769 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 = 0.004373624 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74463 # 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 0.700560 -0.712259 -0.361573 2 6 0 0.700548 0.712242 -0.361630 3 6 0 1.875998 1.412865 -0.117919 4 6 0 3.052345 0.697365 0.157578 5 6 0 3.052358 -0.697297 0.157633 6 6 0 1.876024 -1.412841 -0.117808 7 6 0 -0.658900 -1.319677 -0.484783 8 6 0 -0.658923 1.319625 -0.484891 9 1 0 1.882773 2.501009 -0.113707 10 1 0 3.968988 1.241580 0.382571 11 1 0 3.969011 -1.241478 0.382667 12 1 0 1.882819 -2.500984 -0.113510 13 1 0 -0.901824 -1.603390 -1.526368 14 1 0 -0.901852 1.603247 -1.526500 15 1 0 -0.757190 2.262439 0.084642 16 1 0 -0.757148 -2.262445 0.084828 17 16 0 -1.688742 -0.000009 0.140181 18 8 0 -1.630247 0.000051 1.584207 19 8 0 -2.979889 -0.000048 -0.506204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.440732 1.389947 0.000000 4 C 2.790600 2.408475 1.404148 0.000000 5 C 2.408475 2.790600 2.431571 1.394662 0.000000 6 C 1.389947 2.440732 2.825706 2.431571 1.404148 7 C 1.494078 2.447848 3.745275 4.272519 3.817524 8 C 2.447848 1.494078 2.563043 3.817524 4.272519 9 H 3.432805 2.158427 1.088173 2.166709 3.416243 10 H 3.879930 3.393631 2.158803 1.089507 2.156398 11 H 3.393631 3.879930 3.417137 2.156398 1.089507 12 H 2.158427 3.432805 3.913858 3.416243 2.166709 13 H 2.172210 3.047353 4.335645 4.874895 4.392313 14 H 3.047351 2.172210 3.120384 4.392313 4.874893 15 H 3.342600 2.174228 2.774254 4.119142 4.824730 16 H 2.174228 3.342599 4.525757 4.824729 4.119141 17 S 2.543192 2.543191 3.843202 4.792133 4.792134 18 O 3.118672 3.118671 4.145725 4.944511 4.944512 19 O 3.751516 3.751516 5.072153 6.108587 6.108587 6 7 8 9 10 6 C 0.000000 7 C 2.563043 0.000000 8 C 3.745275 2.639302 0.000000 9 H 3.913858 4.603850 2.827307 0.000000 10 H 3.417137 5.360007 4.709155 2.486915 0.000000 11 H 2.158803 4.709155 5.360008 4.313350 2.483058 12 H 1.088173 2.827307 4.603850 5.001993 4.313350 13 H 3.120383 1.106528 3.112505 5.157099 5.955057 14 H 4.335643 3.112505 1.106528 3.249014 5.244085 15 H 4.525758 3.628424 1.105858 2.658131 4.844344 16 H 2.774254 1.105858 3.628423 5.449687 5.890943 17 S 3.843203 1.786806 1.786806 4.367524 5.797431 18 O 4.145728 2.639303 2.639302 4.634546 5.859757 19 O 5.072153 2.669995 2.669995 5.482227 7.114664 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244085 3.249012 0.000000 14 H 5.955056 5.157097 3.206637 0.000000 15 H 5.890944 5.449689 4.190573 1.746779 0.000000 16 H 4.844343 2.658132 1.746779 4.190572 4.524884 17 S 5.797431 4.367526 2.442837 2.442837 2.447355 18 O 5.859760 4.634550 3.574535 3.574535 2.851198 19 O 7.114665 5.482228 2.815989 2.815990 3.226196 16 17 18 19 16 H 0.000000 17 S 2.447355 0.000000 18 O 2.851198 1.445211 0.000000 19 O 3.226196 1.443909 2.488243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756159 0.7145261 0.6375615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1525791757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940713835123E-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 0.000201547 0.000002634 0.001013158 2 6 0.000201551 -0.000002539 0.001013152 3 6 0.000447356 -0.000040640 -0.000144726 4 6 0.000750078 0.000011761 -0.001483976 5 6 0.000750067 -0.000011867 -0.001483943 6 6 0.000447340 0.000040639 -0.000144686 7 6 0.000217692 -0.000144893 0.001504266 8 6 0.000217691 0.000145032 0.001504280 9 1 0.000037079 -0.000003435 -0.000013368 10 1 0.000071795 -0.000004284 -0.000219471 11 1 0.000071794 0.000004267 -0.000219466 12 1 0.000037077 0.000003435 -0.000013362 13 1 0.000038767 -0.000096661 0.000156995 14 1 0.000038765 0.000096678 0.000156991 15 1 0.000027480 -0.000040304 0.000194098 16 1 0.000027478 0.000040319 0.000194091 17 16 -0.001054206 -0.000000005 0.000216547 18 8 -0.003290321 -0.000000049 0.000159069 19 8 0.000760971 -0.000000086 -0.002389649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290321 RMS 0.000741408 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 = 0.004542425 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98894 # 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 0.701820 -0.712172 -0.354609 2 6 0 0.701807 0.712156 -0.354666 3 6 0 1.879019 1.412724 -0.118953 4 6 0 3.057535 0.697373 0.147341 5 6 0 3.057548 -0.697306 0.147396 6 6 0 1.879045 -1.412701 -0.118841 7 6 0 -0.657339 -1.320649 -0.474334 8 6 0 -0.657363 1.320598 -0.474443 9 1 0 1.885781 2.500878 -0.114835 10 1 0 3.975966 1.241621 0.364822 11 1 0 3.975989 -1.241520 0.364919 12 1 0 1.885827 -2.500854 -0.114637 13 1 0 -0.898843 -1.611688 -1.514366 14 1 0 -0.898871 1.611547 -1.514499 15 1 0 -0.754944 2.259929 0.101185 16 1 0 -0.754903 -2.259934 0.101371 17 16 0 -1.691362 -0.000009 0.140704 18 8 0 -1.647303 0.000051 1.585223 19 8 0 -2.976065 -0.000048 -0.518701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424328 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825425 2.431481 1.404115 7 C 1.493952 2.448243 3.745763 4.273076 3.817786 8 C 2.448243 1.493952 2.562830 3.817786 4.273076 9 H 3.432630 2.158435 1.088182 2.166651 3.416165 10 H 3.880067 3.393834 2.158819 1.089504 2.156433 11 H 3.393834 3.880067 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913586 3.416165 2.166651 13 H 2.171702 3.050777 4.337139 4.872983 4.387548 14 H 3.050775 2.171702 3.115085 4.387548 4.872982 15 H 3.341152 2.173828 2.775605 4.120523 4.825192 16 H 2.173828 3.341152 4.524877 4.825190 4.120523 17 S 2.545551 2.545551 3.848488 4.799834 4.799835 18 O 3.128672 3.128671 4.163509 4.968829 4.968830 19 O 3.749785 3.749785 5.072235 6.110183 6.110183 6 7 8 9 10 6 C 0.000000 7 C 2.562830 0.000000 8 C 3.745763 2.641247 0.000000 9 H 3.913586 4.604429 2.826652 0.000000 10 H 3.417079 5.360683 4.709388 2.486900 0.000000 11 H 2.158819 4.709388 5.360683 4.313314 2.483141 12 H 1.088182 2.826652 4.604429 5.001731 4.313314 13 H 3.115085 1.106659 3.120586 5.160041 5.952855 14 H 4.337137 3.120586 1.106659 3.241027 5.237626 15 H 4.524878 3.627849 1.105989 2.660480 4.846439 16 H 2.775605 1.105989 3.627849 5.448421 5.891640 17 S 3.848489 1.786495 1.786495 4.372149 5.806073 18 O 4.163512 2.639328 2.639328 4.650486 5.886597 19 O 5.072235 2.668791 2.668791 5.482270 7.117098 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237626 3.241025 0.000000 14 H 5.952854 5.160039 3.223236 0.000000 15 H 5.891641 5.448423 4.197635 1.746868 0.000000 16 H 4.846438 2.660481 1.746868 4.197634 4.519864 17 S 5.806073 4.372151 2.442305 2.442305 2.446582 18 O 5.886599 4.650490 3.572863 3.572863 2.847056 19 O 7.117098 5.482271 2.811331 2.811332 3.228798 16 17 18 19 16 H 0.000000 17 S 2.446582 0.000000 18 O 2.847056 1.445191 0.000000 19 O 3.228798 1.444049 2.488395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783199 0.7128185 0.6358965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0574497469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944461421711E-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=7.41D-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=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195830 0.000002287 0.000975393 2 6 0.000195834 -0.000002197 0.000975387 3 6 0.000425787 -0.000039800 -0.000145163 4 6 0.000705886 0.000011794 -0.001435584 5 6 0.000705877 -0.000011897 -0.001435556 6 6 0.000425773 0.000039799 -0.000145126 7 6 0.000210573 -0.000140819 0.001468490 8 6 0.000210572 0.000140952 0.001468502 9 1 0.000035262 -0.000003368 -0.000013467 10 1 0.000066672 -0.000004232 -0.000211868 11 1 0.000066671 0.000004216 -0.000211863 12 1 0.000035260 0.000003367 -0.000013461 13 1 0.000037000 -0.000094419 0.000154893 14 1 0.000036998 0.000094435 0.000154888 15 1 0.000026998 -0.000040888 0.000189471 16 1 0.000026997 0.000040903 0.000189465 17 16 -0.001000014 -0.000000005 0.000214161 18 8 -0.003186990 -0.000000047 0.000127619 19 8 0.000779014 -0.000000081 -0.002306181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186990 RMS 0.000717432 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 = 0.004723984 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23326 # 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 0.703080 -0.712085 -0.347683 2 6 0 0.703068 0.712069 -0.347740 3 6 0 1.881986 1.412585 -0.120020 4 6 0 3.062582 0.697382 0.137114 5 6 0 3.062595 -0.697316 0.137169 6 6 0 1.882012 -1.412561 -0.119908 7 6 0 -0.655778 -1.321622 -0.463801 8 6 0 -0.655802 1.321572 -0.463910 9 1 0 1.888734 2.500748 -0.116006 10 1 0 3.982729 1.241661 0.347122 11 1 0 3.982752 -1.241562 0.347219 12 1 0 1.888780 -2.500724 -0.115808 13 1 0 -0.895918 -1.620082 -1.502184 14 1 0 -0.895947 1.619942 -1.502317 15 1 0 -0.752671 2.257319 0.117895 16 1 0 -0.752630 -2.257322 0.118081 17 16 0 -1.693922 -0.000009 0.141236 18 8 0 -1.664362 0.000050 1.586110 19 8 0 -2.972026 -0.000049 -0.531164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424154 0.000000 3 C 2.440465 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431391 1.394698 0.000000 6 C 1.390118 2.440465 2.825145 2.431391 1.404080 7 C 1.493826 2.448639 3.746241 4.273603 3.818013 8 C 2.448639 1.493826 2.562599 3.818013 4.273603 9 H 3.432454 2.158443 1.088192 2.166592 3.416088 10 H 3.880202 3.394036 2.158832 1.089501 2.156469 11 H 3.394036 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432454 3.913316 3.416088 2.166592 13 H 2.171204 3.054247 4.338686 4.871105 4.382785 14 H 3.054246 2.171204 3.109767 4.382785 4.871104 15 H 3.339661 2.173428 2.776976 4.121884 4.825608 16 H 2.173427 3.339660 4.523949 4.825607 4.121884 17 S 2.547885 2.547884 3.853674 4.807360 4.807360 18 O 3.138706 3.138705 4.181234 4.992981 4.992983 19 O 3.747942 3.747942 5.072081 6.111424 6.111424 6 7 8 9 10 6 C 0.000000 7 C 2.562599 0.000000 8 C 3.746241 2.643194 0.000000 9 H 3.913316 4.604999 2.825979 0.000000 10 H 3.417019 5.361321 4.709578 2.486886 0.000000 11 H 2.158832 4.709578 5.361321 4.313278 2.483223 12 H 1.088192 2.825979 4.604999 5.001472 4.313278 13 H 3.109767 1.106790 3.128738 5.163044 5.950689 14 H 4.338685 3.128737 1.106790 3.232974 5.231156 15 H 4.523950 3.627200 1.106121 2.662891 4.848517 16 H 2.776977 1.106121 3.627199 5.447094 5.892280 17 S 3.853674 1.786190 1.786190 4.376687 5.814508 18 O 4.181237 2.639355 2.639355 4.666388 5.913233 19 O 5.072081 2.667601 2.667602 5.482092 7.119118 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231156 3.232973 0.000000 14 H 5.950688 5.163042 3.240025 0.000000 15 H 5.892281 5.447095 4.204690 1.746959 0.000000 16 H 4.848516 2.662892 1.746959 4.204689 4.514641 17 S 5.814508 4.376688 2.441777 2.441777 2.445819 18 O 5.913235 4.666392 3.571119 3.571119 2.842903 19 O 7.119118 5.482092 2.806708 2.806709 3.231489 16 17 18 19 16 H 0.000000 17 S 2.445819 0.000000 18 O 2.842903 1.445176 0.000000 19 O 3.231489 1.444185 2.488540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809265 0.7111511 0.6342721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9643677291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948089313038E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 0.000190035 0.000001883 0.000938792 2 6 0.000190038 -0.000001797 0.000938786 3 6 0.000404701 -0.000038966 -0.000145013 4 6 0.000663517 0.000011775 -0.001388134 5 6 0.000663510 -0.000011874 -0.001388109 6 6 0.000404690 0.000038964 -0.000144982 7 6 0.000203470 -0.000136682 0.001432503 8 6 0.000203468 0.000136810 0.001432511 9 1 0.000033487 -0.000003300 -0.000013488 10 1 0.000061778 -0.000004185 -0.000204460 11 1 0.000061778 0.000004169 -0.000204456 12 1 0.000033486 0.000003300 -0.000013483 13 1 0.000035322 -0.000092114 0.000152725 14 1 0.000035320 0.000092130 0.000152721 15 1 0.000026485 -0.000041440 0.000184764 16 1 0.000026484 0.000041455 0.000184758 17 16 -0.000947868 -0.000000004 0.000211085 18 8 -0.003084295 -0.000000045 0.000097209 19 8 0.000794594 -0.000000077 -0.002223729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084295 RMS 0.000693848 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 = 0.004917628 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47757 # 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 0.704341 -0.711997 -0.340794 2 6 0 0.704328 0.711982 -0.340851 3 6 0 1.884898 1.412446 -0.121120 4 6 0 3.067488 0.697392 0.126895 5 6 0 3.067501 -0.697327 0.126951 6 6 0 1.884924 -1.412422 -0.121008 7 6 0 -0.654218 -1.322595 -0.453186 8 6 0 -0.654241 1.322547 -0.453294 9 1 0 1.891630 2.500619 -0.117215 10 1 0 3.989279 1.241700 0.329469 11 1 0 3.989302 -1.241602 0.329566 12 1 0 1.891676 -2.500595 -0.117016 13 1 0 -0.893047 -1.628568 -1.489820 14 1 0 -0.893076 1.628430 -1.489954 15 1 0 -0.750371 2.254605 0.134770 16 1 0 -0.750330 -2.254607 0.134955 17 16 0 -1.696423 -0.000009 0.141778 18 8 0 -1.681421 0.000050 1.586863 19 8 0 -2.967773 -0.000049 -0.543589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440334 1.390208 0.000000 4 C 2.790981 2.409051 1.404042 0.000000 5 C 2.409051 2.790981 2.431302 1.394718 0.000000 6 C 1.390208 2.440334 2.824868 2.431302 1.404042 7 C 1.493701 2.449035 3.746709 4.274101 3.818208 8 C 2.449035 1.493701 2.562353 3.818208 4.274101 9 H 3.432280 2.158453 1.088201 2.166532 3.416013 10 H 3.880336 3.394236 2.158843 1.089498 2.156505 11 H 3.394236 3.880336 3.416958 2.156505 1.089498 12 H 2.158453 3.432280 3.913048 3.416013 2.166532 13 H 2.170717 3.057763 4.340287 4.869261 4.378025 14 H 3.057762 2.170717 3.104432 4.378025 4.869260 15 H 3.338125 2.173027 2.778372 4.123229 4.825982 16 H 2.173027 3.338124 4.522972 4.825981 4.123229 17 S 2.550190 2.550190 3.858757 4.814711 4.814711 18 O 3.148767 3.148766 4.198893 5.016964 5.016965 19 O 3.745987 3.745987 5.071690 6.112311 6.112311 6 7 8 9 10 6 C 0.000000 7 C 2.562353 0.000000 8 C 3.746709 2.645142 0.000000 9 H 3.913048 4.605560 2.825290 0.000000 10 H 3.416958 5.361924 4.709728 2.486872 0.000000 11 H 2.158843 4.709728 5.361924 4.313242 2.483302 12 H 1.088201 2.825290 4.605560 5.001213 4.313242 13 H 3.104431 1.106919 3.136956 5.166107 5.948560 14 H 4.340285 3.136956 1.106919 3.224859 5.224677 15 H 4.522973 3.626472 1.106251 2.665368 4.850584 16 H 2.778373 1.106251 3.626472 5.445706 5.892868 17 S 3.858758 1.785891 1.785891 4.381135 5.822738 18 O 4.198895 2.639382 2.639382 4.682245 5.939662 19 O 5.071690 2.666428 2.666429 5.481691 7.120727 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224677 3.224857 0.000000 14 H 5.948559 5.166105 3.256998 0.000000 15 H 5.892869 5.445707 4.211732 1.747051 0.000000 16 H 4.850584 2.665369 1.747051 4.211731 4.509212 17 S 5.822739 4.381136 2.441255 2.441255 2.445066 18 O 5.939663 4.682248 3.569301 3.569301 2.838740 19 O 7.120727 5.481691 2.802127 2.802128 3.234271 16 17 18 19 16 H 0.000000 17 S 2.445066 0.000000 18 O 2.838741 1.445163 0.000000 19 O 3.234271 1.444319 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834387 0.7095239 0.6326880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8733450349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951599447589E-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 0.000184154 0.000001485 0.000903246 2 6 0.000184156 -0.000001403 0.000903240 3 6 0.000384202 -0.000038140 -0.000144362 4 6 0.000622869 0.000011775 -0.001341589 5 6 0.000622863 -0.000011872 -0.001341570 6 6 0.000384193 0.000038138 -0.000144336 7 6 0.000196397 -0.000132471 0.001396365 8 6 0.000196396 0.000132595 0.001396370 9 1 0.000031756 -0.000003234 -0.000013444 10 1 0.000057103 -0.000004141 -0.000197225 11 1 0.000057103 0.000004126 -0.000197222 12 1 0.000031754 0.000003234 -0.000013439 13 1 0.000033721 -0.000089747 0.000150501 14 1 0.000033719 0.000089761 0.000150496 15 1 0.000025946 -0.000041959 0.000179982 16 1 0.000025945 0.000041973 0.000179977 17 16 -0.000897706 -0.000000003 0.000207434 18 8 -0.002982429 -0.000000042 0.000067922 19 8 0.000807858 -0.000000074 -0.002142348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982429 RMS 0.000670663 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 = 0.005125806 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72188 # 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 0.705600 -0.711910 -0.333941 2 6 0 0.705587 0.711895 -0.333998 3 6 0 1.887753 1.412308 -0.122250 4 6 0 3.072253 0.697403 0.116685 5 6 0 3.072266 -0.697338 0.116740 6 6 0 1.887779 -1.412284 -0.122137 7 6 0 -0.652658 -1.323568 -0.442489 8 6 0 -0.652682 1.323520 -0.442597 9 1 0 1.894467 2.500491 -0.118458 10 1 0 3.995620 1.241739 0.311860 11 1 0 3.995643 -1.241642 0.311958 12 1 0 1.894513 -2.500467 -0.118259 13 1 0 -0.890229 -1.637143 -1.477276 14 1 0 -0.890258 1.637006 -1.477411 15 1 0 -0.748046 2.251785 0.151803 16 1 0 -0.748005 -2.251785 0.151988 17 16 0 -1.698864 -0.000009 0.142326 18 8 0 -1.698476 0.000050 1.587481 19 8 0 -2.963307 -0.000050 -0.555972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423805 0.000000 3 C 2.440205 1.390299 0.000000 4 C 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440205 2.824593 2.431213 1.404001 7 C 1.493577 2.449431 3.747167 4.274572 3.818371 8 C 2.449431 1.493577 2.562092 3.818371 4.274572 9 H 3.432107 2.158464 1.088210 2.166471 3.415939 10 H 3.880468 3.394434 2.158853 1.089495 2.156542 11 H 3.394434 3.880468 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912783 3.415939 2.166471 13 H 2.170240 3.061323 4.341939 4.867452 4.373270 14 H 3.061322 2.170240 3.099080 4.373270 4.867451 15 H 3.336543 2.172628 2.779796 4.124563 4.826317 16 H 2.172628 3.336543 4.521948 4.826316 4.124563 17 S 2.552466 2.552465 3.863738 4.821888 4.821888 18 O 3.158849 3.158848 4.216478 5.040773 5.040774 19 O 3.743918 3.743918 5.071061 6.112847 6.112847 6 7 8 9 10 6 C 0.000000 7 C 2.562092 0.000000 8 C 3.747167 2.647089 0.000000 9 H 3.912783 4.606112 2.824587 0.000000 10 H 3.416897 5.362493 4.709841 2.486860 0.000000 11 H 2.158853 4.709841 5.362493 4.313207 2.483380 12 H 1.088210 2.824587 4.606112 5.000957 4.313207 13 H 3.099079 1.107047 3.145237 5.169230 5.946469 14 H 4.341938 3.145237 1.107047 3.216683 5.218192 15 H 4.521949 3.625663 1.106382 2.667915 4.852646 16 H 2.779796 1.106382 3.625663 5.444257 5.893407 17 S 3.863738 1.785599 1.785599 4.385492 5.830766 18 O 4.216480 2.639408 2.639408 4.698050 5.965880 19 O 5.071061 2.665273 2.665273 5.481067 7.121926 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218192 3.216682 0.000000 14 H 5.946467 5.169228 3.274149 0.000000 15 H 5.893408 5.444258 4.218753 1.747145 0.000000 16 H 4.852646 2.667916 1.747145 4.218752 4.503570 17 S 5.830766 4.385493 2.440739 2.440739 2.444324 18 O 5.965881 4.698052 3.567408 3.567408 2.834571 19 O 7.121926 5.481067 2.797593 2.797594 3.237142 16 17 18 19 16 H 0.000000 17 S 2.444324 0.000000 18 O 2.834572 1.445155 0.000000 19 O 3.237142 1.444450 2.488813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858591 0.7079367 0.6311438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7843922338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954993767630E-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 0.000178200 0.000001127 0.000868683 2 6 0.000178203 -0.000001050 0.000868679 3 6 0.000364329 -0.000037324 -0.000143289 4 6 0.000583869 0.000011817 -0.001295910 5 6 0.000583864 -0.000011910 -0.001295889 6 6 0.000364321 0.000037320 -0.000143264 7 6 0.000189382 -0.000128219 0.001360112 8 6 0.000189380 0.000128337 0.001360114 9 1 0.000030072 -0.000003168 -0.000013349 10 1 0.000052641 -0.000004100 -0.000190158 11 1 0.000052640 0.000004085 -0.000190154 12 1 0.000030070 0.000003168 -0.000013345 13 1 0.000032192 -0.000087317 0.000148221 14 1 0.000032190 0.000087333 0.000148216 15 1 0.000025385 -0.000042442 0.000175137 16 1 0.000025384 0.000042455 0.000175131 17 16 -0.000849468 -0.000000001 0.000203347 18 8 -0.002881539 -0.000000042 0.000039851 19 8 0.000818884 -0.000000070 -0.002062132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881539 RMS 0.000647879 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 = 0.005347597 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96619 # 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 0.706857 -0.711822 -0.327122 2 6 0 0.706844 0.711808 -0.327179 3 6 0 1.890551 1.412172 -0.123408 4 6 0 3.076878 0.697415 0.106483 5 6 0 3.076891 -0.697351 0.106539 6 6 0 1.890577 -1.412148 -0.123295 7 6 0 -0.651100 -1.324540 -0.431712 8 6 0 -0.651123 1.324493 -0.431820 9 1 0 1.897245 2.500364 -0.119734 10 1 0 4.001752 1.241776 0.294294 11 1 0 4.001775 -1.241680 0.294393 12 1 0 1.897290 -2.500340 -0.119534 13 1 0 -0.887462 -1.645803 -1.464552 14 1 0 -0.887491 1.645667 -1.464686 15 1 0 -0.745698 2.248856 0.168992 16 1 0 -0.745657 -2.248855 0.169176 17 16 0 -1.701247 -0.000009 0.142881 18 8 0 -1.715521 0.000050 1.587960 19 8 0 -2.958629 -0.000050 -0.568312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440078 1.390393 0.000000 4 C 2.791230 2.409426 1.403958 0.000000 5 C 2.409426 2.791230 2.431124 1.394766 0.000000 6 C 1.390393 2.440078 2.824320 2.431124 1.403958 7 C 1.493455 2.449827 3.747616 4.275017 3.818506 8 C 2.449827 1.493455 2.561819 3.818506 4.275017 9 H 3.431934 2.158476 1.088219 2.166411 3.415867 10 H 3.880598 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880598 3.416834 2.156579 1.089493 12 H 2.158476 3.431934 3.912519 3.415867 2.166411 13 H 2.169774 3.064924 4.343643 4.865677 4.368522 14 H 3.064923 2.169774 3.093714 4.368522 4.865676 15 H 3.334915 2.172229 2.781249 4.125889 4.826616 16 H 2.172229 3.334915 4.520876 4.826615 4.125889 17 S 2.554710 2.554710 3.868614 4.828892 4.828893 18 O 3.168945 3.168944 4.233984 5.064403 5.064404 19 O 3.741735 3.741735 5.070193 6.113031 6.113031 6 7 8 9 10 6 C 0.000000 7 C 2.561819 0.000000 8 C 3.747616 2.649032 0.000000 9 H 3.912519 4.606656 2.823872 0.000000 10 H 3.416834 5.363030 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363030 4.313171 2.483456 12 H 1.088219 2.823872 4.606656 5.000704 4.313171 13 H 3.093714 1.107174 3.153577 5.172410 5.944415 14 H 4.343642 3.153576 1.107174 3.208451 5.211703 15 H 4.520877 3.624769 1.106512 2.670536 4.854708 16 H 2.781249 1.106512 3.624769 5.442746 5.893900 17 S 3.868615 1.785314 1.785314 4.389758 5.838592 18 O 4.233986 2.639432 2.639432 4.713795 5.991883 19 O 5.070193 2.664137 2.664137 5.480219 7.122719 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211702 3.208450 0.000000 14 H 5.944414 5.172409 3.291470 0.000000 15 H 5.893901 5.442747 4.225747 1.747240 0.000000 16 H 4.854708 2.670537 1.747240 4.225746 4.497712 17 S 5.838592 4.389759 2.440230 2.440230 2.443594 18 O 5.991884 4.713798 3.565437 3.565436 2.830398 19 O 7.122719 5.480219 2.793113 2.793114 3.240102 16 17 18 19 16 H 0.000000 17 S 2.443594 0.000000 18 O 2.830399 1.445149 0.000000 19 O 3.240102 1.444578 2.488941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881898 0.7063893 0.6296393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6975164380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958274218610E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=3.72D-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 0.000172282 0.000000653 0.000835065 2 6 0.000172284 -0.000000578 0.000835061 3 6 0.000344917 -0.000036513 -0.000141893 4 6 0.000546557 0.000011744 -0.001251041 5 6 0.000546553 -0.000011834 -0.001251024 6 6 0.000344910 0.000036510 -0.000141870 7 6 0.000182425 -0.000123911 0.001323789 8 6 0.000182423 0.000124027 0.001323792 9 1 0.000028437 -0.000003104 -0.000013214 10 1 0.000048382 -0.000004061 -0.000183248 11 1 0.000048382 0.000004047 -0.000183246 12 1 0.000028435 0.000003103 -0.000013210 13 1 0.000030730 -0.000084839 0.000145890 14 1 0.000030728 0.000084853 0.000145886 15 1 0.000024807 -0.000042890 0.000170232 16 1 0.000024806 0.000042903 0.000170227 17 16 -0.000803092 -0.000000002 0.000198909 18 8 -0.002781744 -0.000000040 0.000013025 19 8 0.000827780 -0.000000067 -0.001983130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781744 RMS 0.000625500 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 = 0.005584692 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21050 # 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 0.708110 -0.711735 -0.320337 2 6 0 0.708098 0.711722 -0.320394 3 6 0 1.893290 1.412037 -0.124594 4 6 0 3.081363 0.697427 0.096289 5 6 0 3.081376 -0.697364 0.096345 6 6 0 1.893316 -1.412013 -0.124481 7 6 0 -0.649543 -1.325508 -0.420857 8 6 0 -0.649567 1.325462 -0.420965 9 1 0 1.899961 2.500238 -0.121040 10 1 0 4.007678 1.241813 0.276771 11 1 0 4.007701 -1.241718 0.276870 12 1 0 1.900007 -2.500214 -0.120840 13 1 0 -0.884746 -1.654545 -1.451646 14 1 0 -0.884775 1.654410 -1.451782 15 1 0 -0.743327 2.245817 0.186333 16 1 0 -0.743286 -2.245815 0.186516 17 16 0 -1.703570 -0.000009 0.143441 18 8 0 -1.732553 0.000050 1.588298 19 8 0 -2.953739 -0.000050 -0.580604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423456 0.000000 3 C 2.439953 1.390489 0.000000 4 C 2.791352 2.409610 1.403914 0.000000 5 C 2.409610 2.791352 2.431036 1.394792 0.000000 6 C 1.390489 2.439953 2.824050 2.431036 1.403914 7 C 1.493333 2.450221 3.748056 4.275438 3.818615 8 C 2.450221 1.493333 2.561533 3.818615 4.275438 9 H 3.431764 2.158489 1.088228 2.166349 3.415796 10 H 3.880726 3.394825 2.158868 1.089490 2.156617 11 H 3.394825 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912259 3.415796 2.166349 13 H 2.169319 3.068566 4.345397 4.863939 4.363782 14 H 3.068566 2.169318 3.088336 4.363782 4.863938 15 H 3.333241 2.171832 2.782735 4.127211 4.826880 16 H 2.171832 3.333241 4.519757 4.826879 4.127211 17 S 2.556921 2.556921 3.873386 4.835724 4.835724 18 O 3.179050 3.179050 4.251405 5.087850 5.087850 19 O 3.739435 3.739435 5.069085 6.112865 6.112865 6 7 8 9 10 6 C 0.000000 7 C 2.561533 0.000000 8 C 3.748056 2.650970 0.000000 9 H 3.912259 4.607190 2.823145 0.000000 10 H 3.416771 5.363537 4.709965 2.486837 0.000000 11 H 2.158868 4.709964 5.363537 4.313136 2.483531 12 H 1.088228 2.823145 4.607190 5.000453 4.313136 13 H 3.088335 1.107300 3.161970 5.175648 5.942401 14 H 4.345396 3.161970 1.107300 3.200165 5.205212 15 H 4.519757 3.623787 1.106641 2.673234 4.856774 16 H 2.782735 1.106641 3.623787 5.441173 5.894349 17 S 3.873386 1.785035 1.785035 4.393931 5.846217 18 O 4.251406 2.639454 2.639453 4.729476 6.017668 19 O 5.069085 2.663020 2.663021 5.479147 7.123107 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205212 3.200164 0.000000 14 H 5.942400 5.175647 3.308955 0.000000 15 H 5.894350 5.441174 4.232706 1.747337 0.000000 16 H 4.856774 2.673235 1.747337 4.232705 4.491631 17 S 5.846217 4.393931 2.439727 2.439727 2.442875 18 O 6.017670 4.729478 3.563387 3.563386 2.826225 19 O 7.123107 5.479147 2.788692 2.788692 3.243152 16 17 18 19 16 H 0.000000 17 S 2.442876 0.000000 18 O 2.826225 1.445147 0.000000 19 O 3.243152 1.444703 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904331 0.7048817 0.6281742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6127240754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961442748144E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-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 0.000166335 0.000000209 0.000802331 2 6 0.000166337 -0.000000138 0.000802325 3 6 0.000326133 -0.000035713 -0.000140190 4 6 0.000510802 0.000011702 -0.001206989 5 6 0.000510798 -0.000011789 -0.001206975 6 6 0.000326127 0.000035709 -0.000140172 7 6 0.000175542 -0.000119572 0.001287438 8 6 0.000175540 0.000119684 0.001287439 9 1 0.000026851 -0.000003039 -0.000013043 10 1 0.000044321 -0.000004023 -0.000176488 11 1 0.000044321 0.000004010 -0.000176486 12 1 0.000026851 0.000003039 -0.000013040 13 1 0.000029330 -0.000082310 0.000143512 14 1 0.000029329 0.000082324 0.000143507 15 1 0.000024215 -0.000043300 0.000165277 16 1 0.000024213 0.000043313 0.000165272 17 16 -0.000758527 -0.000000001 0.000194197 18 8 -0.002683140 -0.000000038 -0.000012509 19 8 0.000834623 -0.000000064 -0.001905404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683140 RMS 0.000603528 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 = 0.005837674 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45481 # 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 0.709360 -0.711648 -0.313584 2 6 0 0.709347 0.711635 -0.313642 3 6 0 1.895969 1.411903 -0.125806 4 6 0 3.085709 0.697441 0.086104 5 6 0 3.085722 -0.697378 0.086160 6 6 0 1.895995 -1.411880 -0.125693 7 6 0 -0.647989 -1.326473 -0.409924 8 6 0 -0.648013 1.326428 -0.410032 9 1 0 1.902616 2.500114 -0.122373 10 1 0 4.013400 1.241848 0.259290 11 1 0 4.013423 -1.241755 0.259389 12 1 0 1.902661 -2.500090 -0.122173 13 1 0 -0.882078 -1.663366 -1.438561 14 1 0 -0.882108 1.663232 -1.438697 15 1 0 -0.740935 2.242664 0.203820 16 1 0 -0.740895 -2.242660 0.204003 17 16 0 -1.705834 -0.000009 0.144007 18 8 0 -1.749569 0.000049 1.588494 19 8 0 -2.948638 -0.000051 -0.592847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423283 0.000000 3 C 2.439830 1.390586 0.000000 4 C 2.791472 2.409792 1.403867 0.000000 5 C 2.409792 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439830 2.823783 2.430949 1.403867 7 C 1.493213 2.450615 3.748486 4.275836 3.818698 8 C 2.450615 1.493213 2.561237 3.818698 4.275836 9 H 3.431594 2.158502 1.088237 2.166288 3.415726 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431594 3.912001 3.415726 2.166288 13 H 2.168874 3.072247 4.347200 4.862237 4.359053 14 H 3.072247 2.168874 3.082947 4.359053 4.862236 15 H 3.331520 2.171436 2.784256 4.128532 4.827111 16 H 2.171436 3.331519 4.518591 4.827110 4.128532 17 S 2.559097 2.559097 3.878051 4.842383 4.842383 18 O 3.189160 3.189160 4.268735 5.111109 5.111110 19 O 3.737019 3.737019 5.067738 6.112350 6.112350 6 7 8 9 10 6 C 0.000000 7 C 2.561237 0.000000 8 C 3.748486 2.652901 0.000000 9 H 3.912001 4.607715 2.822409 0.000000 10 H 3.416707 5.364016 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364016 4.313100 2.483604 12 H 1.088237 2.822409 4.607715 5.000204 4.313100 13 H 3.082946 1.107424 3.170414 5.178942 5.940427 14 H 4.347200 3.170413 1.107424 3.191828 5.198723 15 H 4.518591 3.622714 1.106769 2.676013 4.858849 16 H 2.784256 1.106769 3.622714 5.439539 5.894758 17 S 3.878052 1.784763 1.784763 4.398009 5.853643 18 O 4.268736 2.639472 2.639472 4.745086 6.043232 19 O 5.067738 2.661925 2.661925 5.477850 7.123091 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198723 3.191827 0.000000 14 H 5.940426 5.178941 3.326598 0.000000 15 H 5.894759 5.439540 4.239623 1.747436 0.000000 16 H 4.858849 2.676014 1.747436 4.239623 4.485325 17 S 5.853643 4.398010 2.439231 2.439231 2.442169 18 O 6.043233 4.745088 3.561256 3.561256 2.822053 19 O 7.123091 5.477850 2.784334 2.784335 3.246290 16 17 18 19 16 H 0.000000 17 S 2.442169 0.000000 18 O 2.822053 1.445149 0.000000 19 O 3.246290 1.444824 2.489180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925909 0.7034138 0.6267482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5300203761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964501304517E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000160403 -0.000000248 0.000770448 2 6 0.000160405 0.000000316 0.000770444 3 6 0.000307929 -0.000034922 -0.000138234 4 6 0.000476586 0.000011643 -0.001163732 5 6 0.000476583 -0.000011728 -0.001163719 6 6 0.000307925 0.000034917 -0.000138219 7 6 0.000168739 -0.000115208 0.001251093 8 6 0.000168737 0.000115316 0.001251093 9 1 0.000025317 -0.000002976 -0.000012844 10 1 0.000040452 -0.000003987 -0.000169874 11 1 0.000040451 0.000003974 -0.000169873 12 1 0.000025316 0.000002976 -0.000012842 13 1 0.000027991 -0.000079738 0.000141090 14 1 0.000027989 0.000079750 0.000141084 15 1 0.000023610 -0.000043671 0.000160277 16 1 0.000023609 0.000043684 0.000160272 17 16 -0.000715728 -0.000000001 0.000189269 18 8 -0.002585812 -0.000000036 -0.000036731 19 8 0.000839497 -0.000000061 -0.001829001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585812 RMS 0.000581964 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 = 0.006107807 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69912 # 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 0.710604 -0.711561 -0.306864 2 6 0 0.710591 0.711549 -0.306922 3 6 0 1.898588 1.411771 -0.127043 4 6 0 3.089916 0.697455 0.075928 5 6 0 3.089929 -0.697393 0.075984 6 6 0 1.898613 -1.411748 -0.126930 7 6 0 -0.646438 -1.327433 -0.398915 8 6 0 -0.646461 1.327389 -0.399023 9 1 0 1.905208 2.499992 -0.123733 10 1 0 4.018918 1.241883 0.241850 11 1 0 4.018941 -1.241791 0.241949 12 1 0 1.905253 -2.499968 -0.123533 13 1 0 -0.879460 -1.672261 -1.425294 14 1 0 -0.879489 1.672128 -1.425431 15 1 0 -0.738524 2.239396 0.221451 16 1 0 -0.738483 -2.239391 0.221633 17 16 0 -1.708039 -0.000009 0.144577 18 8 0 -1.766564 0.000049 1.588545 19 8 0 -2.943327 -0.000051 -0.605038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423110 0.000000 3 C 2.439710 1.390685 0.000000 4 C 2.791592 2.409971 1.403819 0.000000 5 C 2.409971 2.791592 2.430862 1.394848 0.000000 6 C 1.390685 2.439710 2.823519 2.430862 1.403819 7 C 1.493095 2.451007 3.748907 4.276211 3.818758 8 C 2.451007 1.493095 2.560931 3.818758 4.276211 9 H 3.431427 2.158517 1.088245 2.166227 3.415658 10 H 3.880976 3.395208 2.158876 1.089485 2.156693 11 H 3.395208 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911746 3.415658 2.166227 13 H 2.168440 3.075966 4.349053 4.860572 4.354337 14 H 3.075966 2.168440 3.077549 4.354337 4.860572 15 H 3.329750 2.171043 2.785815 4.129856 4.827312 16 H 2.171043 3.329750 4.517378 4.827311 4.129856 17 S 2.561238 2.561237 3.882610 4.848870 4.848870 18 O 3.199270 3.199269 4.285970 5.134178 5.134178 19 O 3.734483 3.734483 5.066149 6.111485 6.111485 6 7 8 9 10 6 C 0.000000 7 C 2.560931 0.000000 8 C 3.748907 2.654821 0.000000 9 H 3.911746 4.608231 2.821666 0.000000 10 H 3.416643 5.364467 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364468 4.313065 2.483675 12 H 1.088245 2.821666 4.608231 4.999959 4.313065 13 H 3.077549 1.107547 3.178902 5.182290 5.938494 14 H 4.349052 3.178902 1.107547 3.183443 5.192238 15 H 4.517378 3.621546 1.106897 2.678876 4.860937 16 H 2.785815 1.106897 3.621546 5.437842 5.895129 17 S 3.882610 1.784498 1.784498 4.401993 5.860870 18 O 4.285971 2.639486 2.639486 4.760621 6.068570 19 O 5.066148 2.660851 2.660851 5.476327 7.122674 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192238 3.183443 0.000000 14 H 5.938494 5.182289 3.344389 0.000000 15 H 5.895130 5.437843 4.246491 1.747536 0.000000 16 H 4.860936 2.678877 1.747536 4.246491 4.478786 17 S 5.860871 4.401994 2.438742 2.438742 2.441476 18 O 6.068571 4.760623 3.559045 3.559045 2.817887 19 O 7.122674 5.476327 2.780046 2.780046 3.249517 16 17 18 19 16 H 0.000000 17 S 2.441476 0.000000 18 O 2.817887 1.445154 0.000000 19 O 3.249517 1.444942 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946651 0.7019853 0.6253610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4494098321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967451835105E-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=1.22D-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 0.000154494 -0.000000709 0.000739391 2 6 0.000154496 0.000000774 0.000739388 3 6 0.000290317 -0.000034141 -0.000136056 4 6 0.000443864 0.000011579 -0.001121262 5 6 0.000443861 -0.000011661 -0.001121251 6 6 0.000290313 0.000034136 -0.000136044 7 6 0.000162024 -0.000110831 0.001214788 8 6 0.000162023 0.000110935 0.001214786 9 1 0.000023834 -0.000002914 -0.000012621 10 1 0.000036768 -0.000003952 -0.000163402 11 1 0.000036768 0.000003939 -0.000163401 12 1 0.000023833 0.000002913 -0.000012619 13 1 0.000026709 -0.000077125 0.000138625 14 1 0.000026708 0.000077138 0.000138620 15 1 0.000022996 -0.000044002 0.000155240 16 1 0.000022995 0.000044014 0.000155235 17 16 -0.000674649 0.000000000 0.000184169 18 8 -0.002489827 -0.000000035 -0.000059625 19 8 0.000842473 -0.000000059 -0.001753960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489827 RMS 0.000560807 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 = 0.006396158 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94344 # 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 0.711842 -0.711475 -0.300176 2 6 0 0.711829 0.711464 -0.300234 3 6 0 1.901144 1.411641 -0.128304 4 6 0 3.093984 0.697469 0.065761 5 6 0 3.093997 -0.697409 0.065816 6 6 0 1.901170 -1.411618 -0.128191 7 6 0 -0.644890 -1.328387 -0.387831 8 6 0 -0.644913 1.328343 -0.387940 9 1 0 1.907736 2.499871 -0.125118 10 1 0 4.024235 1.241917 0.224451 11 1 0 4.024258 -1.241827 0.224550 12 1 0 1.907781 -2.499847 -0.124917 13 1 0 -0.876889 -1.681227 -1.411847 14 1 0 -0.876919 1.681096 -1.411984 15 1 0 -0.736093 2.236009 0.239220 16 1 0 -0.736053 -2.236003 0.239402 17 16 0 -1.710185 -0.000009 0.145150 18 8 0 -1.783536 0.000049 1.588449 19 8 0 -2.937806 -0.000052 -0.617173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422939 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791709 2.410148 1.403770 0.000000 5 C 2.410148 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823259 2.430776 1.403770 7 C 1.492978 2.451397 3.749320 4.276566 3.818796 8 C 2.451397 1.492978 2.560617 3.818796 4.276566 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881099 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881099 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911495 3.415592 2.166165 13 H 2.168017 3.079721 4.350953 4.858946 4.349635 14 H 3.079720 2.168017 3.072145 4.349635 4.858946 15 H 3.327932 2.170652 2.787414 4.131185 4.827484 16 H 2.170651 3.327931 4.516118 4.827483 4.131184 17 S 2.563340 2.563340 3.887060 4.855185 4.855185 18 O 3.209374 3.209374 4.303104 5.157051 5.157052 19 O 3.731828 3.731828 5.064318 6.110273 6.110273 6 7 8 9 10 6 C 0.000000 7 C 2.560617 0.000000 8 C 3.749320 2.656730 0.000000 9 H 3.911495 4.608738 2.820916 0.000000 10 H 3.416579 5.364893 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364893 4.313031 2.483744 12 H 1.088254 2.820916 4.608738 4.999717 4.313031 13 H 3.072145 1.107668 3.187431 5.185690 5.936604 14 H 4.350952 3.187430 1.107668 3.175014 5.185761 15 H 4.516119 3.620280 1.107023 2.681827 4.863041 16 H 2.787414 1.107023 3.620280 5.436082 5.895464 17 S 3.887060 1.784239 1.784239 4.405882 5.867900 18 O 4.303105 2.639496 2.639496 4.776076 6.093680 19 O 5.064318 2.659800 2.659800 5.474578 7.121856 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185760 3.175014 0.000000 14 H 5.936603 5.185690 3.362323 0.000000 15 H 5.895464 5.436083 4.253303 1.747637 0.000000 16 H 4.863040 2.681827 1.747637 4.253303 4.472012 17 S 5.867900 4.405882 2.438261 2.438261 2.440796 18 O 6.093681 4.776078 3.556750 3.556750 2.813730 19 O 7.121856 5.474578 2.775831 2.775831 3.252832 16 17 18 19 16 H 0.000000 17 S 2.440796 0.000000 18 O 2.813730 1.445161 0.000000 19 O 3.252832 1.445057 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966576 0.7005961 0.6240126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3708962457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970296284235E-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=7.51D-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 0.000148623 -0.000001177 0.000709138 2 6 0.000148624 0.000001239 0.000709136 3 6 0.000273290 -0.000033371 -0.000133682 4 6 0.000412600 0.000011503 -0.001079573 5 6 0.000412598 -0.000011583 -0.001079564 6 6 0.000273287 0.000033366 -0.000133671 7 6 0.000155404 -0.000106449 0.001178551 8 6 0.000155403 0.000106550 0.001178549 9 1 0.000022402 -0.000002852 -0.000012378 10 1 0.000033264 -0.000003918 -0.000157069 11 1 0.000033264 0.000003906 -0.000157068 12 1 0.000022402 0.000002852 -0.000012377 13 1 0.000025482 -0.000074477 0.000136120 14 1 0.000025480 0.000074490 0.000136116 15 1 0.000022374 -0.000044293 0.000150171 16 1 0.000022373 0.000044305 0.000150166 17 16 -0.000635251 0.000000000 0.000178934 18 8 -0.002395244 -0.000000033 -0.000081186 19 8 0.000843624 -0.000000057 -0.001680315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395244 RMS 0.000540058 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 = 0.006704048 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18775 # 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 0.713073 -0.711390 -0.293520 2 6 0 0.713060 0.711379 -0.293577 3 6 0 1.903639 1.411513 -0.129589 4 6 0 3.097915 0.697485 0.055603 5 6 0 3.097927 -0.697425 0.055659 6 6 0 1.903664 -1.411490 -0.129476 7 6 0 -0.643345 -1.329334 -0.376675 8 6 0 -0.643369 1.329291 -0.376783 9 1 0 1.910199 2.499751 -0.126527 10 1 0 4.029352 1.241950 0.207094 11 1 0 4.029374 -1.241861 0.207193 12 1 0 1.910244 -2.499727 -0.126326 13 1 0 -0.874366 -1.690261 -1.398219 14 1 0 -0.874396 1.690131 -1.398357 15 1 0 -0.733644 2.232503 0.257124 16 1 0 -0.733604 -2.232495 0.257306 17 16 0 -1.712272 -0.000009 0.145727 18 8 0 -1.800481 0.000049 1.588205 19 8 0 -2.932076 -0.000052 -0.629251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791825 2.410322 1.403719 0.000000 5 C 2.410322 2.791825 2.430691 1.394909 0.000000 6 C 1.390884 2.439475 2.823003 2.430691 1.403719 7 C 1.492863 2.451785 3.749723 4.276901 3.818814 8 C 2.451785 1.492863 2.560296 3.818814 4.276901 9 H 3.431097 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395581 2.158880 1.089480 2.156770 11 H 3.395581 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431097 3.911248 3.415527 2.166104 13 H 2.167605 3.083509 4.352900 4.857359 4.344951 14 H 3.083509 2.167605 3.066737 4.344951 4.857359 15 H 3.326064 2.170263 2.789056 4.132522 4.827629 16 H 2.170263 3.326064 4.514812 4.827629 4.132521 17 S 2.565404 2.565404 3.891402 4.861328 4.861329 18 O 3.219469 3.219469 4.320133 5.179726 5.179727 19 O 3.729052 3.729052 5.062244 6.108712 6.108712 6 7 8 9 10 6 C 0.000000 7 C 2.560296 0.000000 8 C 3.749723 2.658625 0.000000 9 H 3.911248 4.609236 2.820162 0.000000 10 H 3.416514 5.365294 4.709868 2.486800 0.000000 11 H 2.158880 4.709868 5.365294 4.312996 2.483811 12 H 1.088262 2.820162 4.609236 4.999479 4.312996 13 H 3.066737 1.107787 3.195996 5.189143 5.934757 14 H 4.352899 3.195995 1.107787 3.166545 5.179294 15 H 4.514813 3.618913 1.107149 2.684868 4.865165 16 H 2.789056 1.107149 3.618913 5.434259 5.895764 17 S 3.891402 1.783987 1.783987 4.409674 5.874732 18 O 4.320134 2.639502 2.639502 4.791447 6.118556 19 O 5.062244 2.658773 2.658773 5.472602 7.120640 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179293 3.166544 0.000000 14 H 5.934756 5.189142 3.380392 0.000000 15 H 5.895765 5.434260 4.260051 1.747739 0.000000 16 H 4.865165 2.684868 1.747739 4.260051 4.464997 17 S 5.874732 4.409674 2.437787 2.437787 2.440129 18 O 6.118557 4.791448 3.554372 3.554372 2.809585 19 O 7.120640 5.472602 2.771694 2.771694 3.256234 16 17 18 19 16 H 0.000000 17 S 2.440129 0.000000 18 O 2.809585 1.445172 0.000000 19 O 3.256234 1.445169 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985700 0.6992462 0.6227026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2944833554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973036590779E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000142812 -0.000001667 0.000679669 2 6 0.000142813 0.000001726 0.000679668 3 6 0.000256822 -0.000032608 -0.000131137 4 6 0.000382769 0.000011393 -0.001038661 5 6 0.000382768 -0.000011470 -0.001038653 6 6 0.000256819 0.000032602 -0.000131128 7 6 0.000148888 -0.000102076 0.001142414 8 6 0.000148887 0.000102174 0.001142412 9 1 0.000021019 -0.000002792 -0.000012117 10 1 0.000029941 -0.000003883 -0.000150871 11 1 0.000029941 0.000003871 -0.000150870 12 1 0.000021019 0.000002792 -0.000012115 13 1 0.000024310 -0.000071798 0.000133579 14 1 0.000024308 0.000071810 0.000133574 15 1 0.000021745 -0.000044540 0.000145074 16 1 0.000021744 0.000044552 0.000145069 17 16 -0.000597530 0.000000000 0.000173587 18 8 -0.002302110 -0.000000032 -0.000101408 19 8 0.000843033 -0.000000054 -0.001608085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302110 RMS 0.000519716 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 = 0.007032637 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43206 # 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 0.714296 -0.711305 -0.286894 2 6 0 0.714283 0.711295 -0.286951 3 6 0 1.906070 1.411387 -0.130897 4 6 0 3.101707 0.697500 0.045455 5 6 0 3.101719 -0.697441 0.045511 6 6 0 1.906095 -1.411363 -0.130783 7 6 0 -0.641805 -1.330272 -0.365446 8 6 0 -0.641829 1.330231 -0.365554 9 1 0 1.912597 2.499634 -0.127959 10 1 0 4.034269 1.241982 0.189778 11 1 0 4.034292 -1.241894 0.189878 12 1 0 1.912642 -2.499610 -0.127758 13 1 0 -0.871890 -1.699358 -1.384410 14 1 0 -0.871920 1.699230 -1.384548 15 1 0 -0.731178 2.228873 0.275158 16 1 0 -0.731138 -2.228864 0.275339 17 16 0 -1.714300 -0.000009 0.146307 18 8 0 -1.817395 0.000048 1.587811 19 8 0 -2.926137 -0.000053 -0.641268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422600 0.000000 3 C 2.439361 1.390984 0.000000 4 C 2.791938 2.410493 1.403667 0.000000 5 C 2.410493 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439361 2.822751 2.430608 1.403667 7 C 1.492749 2.452169 3.750117 4.277217 3.818813 8 C 2.452169 1.492749 2.559968 3.818813 4.277217 9 H 3.430935 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395763 2.158880 1.089478 2.156809 11 H 3.395763 3.881336 3.416449 2.156809 1.089478 12 H 2.158562 3.430935 3.911004 3.415464 2.166043 13 H 2.167205 3.087330 4.354893 4.855812 4.340286 14 H 3.087330 2.167204 3.061327 4.340286 4.855812 15 H 3.324146 2.169878 2.790742 4.133869 4.827749 16 H 2.169878 3.324146 4.513460 4.827748 4.133869 17 S 2.567427 2.567427 3.895633 4.867300 4.867300 18 O 3.229552 3.229551 4.337053 5.202198 5.202198 19 O 3.726153 3.726153 5.059927 6.106805 6.106805 6 7 8 9 10 6 C 0.000000 7 C 2.559968 0.000000 8 C 3.750117 2.660504 0.000000 9 H 3.911004 4.609724 2.819405 0.000000 10 H 3.416449 5.365672 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365672 4.312962 2.483877 12 H 1.088271 2.819405 4.609724 4.999244 4.312962 13 H 3.061327 1.107904 3.204592 5.192646 5.932954 14 H 4.354892 3.204591 1.107904 3.158037 5.172840 15 H 4.513461 3.617441 1.107273 2.688003 4.867313 16 H 2.790742 1.107273 3.617441 5.432373 5.896033 17 S 3.895634 1.783742 1.783742 4.413368 5.881367 18 O 4.337053 2.639504 2.639504 4.806728 6.143197 19 O 5.059927 2.657769 2.657769 5.470399 7.119027 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172840 3.158036 0.000000 14 H 5.932954 5.192645 3.398588 0.000000 15 H 5.896033 5.432374 4.266728 1.747843 0.000000 16 H 4.867313 2.688004 1.747843 4.266728 4.457738 17 S 5.881367 4.413368 2.437322 2.437322 2.439477 18 O 6.143198 4.806729 3.551910 3.551910 2.805457 19 O 7.119027 5.470399 2.767640 2.767640 3.259722 16 17 18 19 16 H 0.000000 17 S 2.439477 0.000000 18 O 2.805457 1.445186 0.000000 19 O 3.259722 1.445276 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004041 0.6979354 0.6214308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2201734856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975674686026E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-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 0.000137046 -0.000002139 0.000650973 2 6 0.000137047 0.000002196 0.000650971 3 6 0.000240968 -0.000031862 -0.000128430 4 6 0.000354306 0.000011301 -0.000998525 5 6 0.000354304 -0.000011375 -0.000998518 6 6 0.000240966 0.000031856 -0.000128425 7 6 0.000142473 -0.000097716 0.001106397 8 6 0.000142471 0.000097809 0.001106393 9 1 0.000019691 -0.000002733 -0.000011841 10 1 0.000026781 -0.000003850 -0.000144810 11 1 0.000026781 0.000003839 -0.000144809 12 1 0.000019690 0.000002732 -0.000011840 13 1 0.000023187 -0.000069092 0.000131001 14 1 0.000023186 0.000069103 0.000130996 15 1 0.000021112 -0.000044744 0.000139959 16 1 0.000021111 0.000044755 0.000139954 17 16 -0.000561375 0.000000001 0.000168169 18 8 -0.002210475 -0.000000031 -0.000120303 19 8 0.000840729 -0.000000052 -0.001537310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210475 RMS 0.000499778 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 = 0.007384258 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67637 # 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 0.715511 -0.711222 -0.280299 2 6 0 0.715498 0.711212 -0.280356 3 6 0 1.908437 1.411263 -0.132227 4 6 0 3.105361 0.697516 0.035318 5 6 0 3.105374 -0.697458 0.035374 6 6 0 1.908462 -1.411239 -0.132113 7 6 0 -0.640269 -1.331202 -0.354146 8 6 0 -0.640293 1.331162 -0.354255 9 1 0 1.914929 2.499519 -0.129412 10 1 0 4.038989 1.242013 0.172504 11 1 0 4.039011 -1.241927 0.172604 12 1 0 1.914974 -2.499495 -0.129211 13 1 0 -0.869459 -1.708515 -1.370420 14 1 0 -0.869490 1.708388 -1.370560 15 1 0 -0.728696 2.225120 0.293317 16 1 0 -0.728656 -2.225109 0.293498 17 16 0 -1.716269 -0.000009 0.146889 18 8 0 -1.834276 0.000048 1.587267 19 8 0 -2.919990 -0.000053 -0.653223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422433 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410661 1.403615 0.000000 5 C 2.410661 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 C 1.492638 2.452550 3.750502 4.277514 3.818795 8 C 2.452550 1.492638 2.559636 3.818796 4.277514 9 H 3.430776 2.158578 1.088279 2.165982 3.415402 10 H 3.881451 3.395943 2.158879 1.089476 2.156847 11 H 3.395943 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430776 3.910764 3.415402 2.165982 13 H 2.166815 3.091182 4.356931 4.854306 4.335642 14 H 3.091182 2.166815 3.055917 4.335642 4.854306 15 H 3.322178 2.169496 2.792476 4.135231 4.827845 16 H 2.169496 3.322178 4.512062 4.827845 4.135231 17 S 2.569409 2.569409 3.899755 4.873100 4.873100 18 O 3.239616 3.239616 4.353858 5.224463 5.224464 19 O 3.723130 3.723130 5.057366 6.104552 6.104551 6 7 8 9 10 6 C 0.000000 7 C 2.559636 0.000000 8 C 3.750502 2.662364 0.000000 9 H 3.910764 4.610202 2.818647 0.000000 10 H 3.416385 5.366028 4.709681 2.486786 0.000000 11 H 2.158879 4.709681 5.366028 4.312929 2.483940 12 H 1.088279 2.818647 4.610202 4.999013 4.312929 13 H 3.055916 1.108019 3.213214 5.196197 5.931197 14 H 4.356930 3.213214 1.108019 3.149495 5.166402 15 H 4.512062 3.615861 1.107396 2.691235 4.869488 16 H 2.792476 1.107396 3.615861 5.430423 5.896271 17 S 3.899755 1.783504 1.783504 4.416965 5.887807 18 O 4.353859 2.639501 2.639501 4.821916 6.167598 19 O 5.057366 2.656790 2.656790 5.467968 7.117018 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166402 3.149495 0.000000 14 H 5.931197 5.196197 3.416903 0.000000 15 H 5.896272 5.430424 4.273327 1.747947 0.000000 16 H 4.869488 2.691235 1.747947 4.273326 4.450228 17 S 5.887807 4.416965 2.436864 2.436864 2.438840 18 O 6.167599 4.821917 3.549362 3.549362 2.801349 19 O 7.117018 5.467968 2.763674 2.763674 3.263296 16 17 18 19 16 H 0.000000 17 S 2.438840 0.000000 18 O 2.801349 1.445203 0.000000 19 O 3.263296 1.445380 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021618 0.6966635 0.6201971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1479695769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978212490907E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 0.000131349 -0.000002609 0.000623032 2 6 0.000131349 0.000002663 0.000623031 3 6 0.000225698 -0.000031130 -0.000125583 4 6 0.000327188 0.000011207 -0.000959162 5 6 0.000327187 -0.000011278 -0.000959157 6 6 0.000225696 0.000031125 -0.000125577 7 6 0.000136168 -0.000093380 0.001070526 8 6 0.000136167 0.000093471 0.001070523 9 1 0.000018412 -0.000002674 -0.000011554 10 1 0.000023785 -0.000003818 -0.000138883 11 1 0.000023785 0.000003807 -0.000138882 12 1 0.000018412 0.000002674 -0.000011552 13 1 0.000022114 -0.000066361 0.000128387 14 1 0.000022112 0.000066372 0.000128383 15 1 0.000020474 -0.000044903 0.000134828 16 1 0.000020472 0.000044913 0.000134823 17 16 -0.000526786 0.000000001 0.000162696 18 8 -0.002120373 -0.000000030 -0.000137875 19 8 0.000836790 -0.000000049 -0.001468005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120373 RMS 0.000480242 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 = 0.007760171 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92068 # 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 0.716715 -0.711139 -0.273734 2 6 0 0.716703 0.711130 -0.273791 3 6 0 1.910739 1.411141 -0.133578 4 6 0 3.108878 0.697533 0.025192 5 6 0 3.108891 -0.697475 0.025248 6 6 0 1.910764 -1.411118 -0.133465 7 6 0 -0.638738 -1.332121 -0.342778 8 6 0 -0.638762 1.332082 -0.342886 9 1 0 1.917193 2.499405 -0.130886 10 1 0 4.043512 1.242044 0.155272 11 1 0 4.043534 -1.241958 0.155372 12 1 0 1.917239 -2.499382 -0.130685 13 1 0 -0.867074 -1.717727 -1.356251 14 1 0 -0.867105 1.717601 -1.356390 15 1 0 -0.726199 2.221239 0.311597 16 1 0 -0.726159 -2.221227 0.311778 17 16 0 -1.718179 -0.000009 0.147474 18 8 0 -1.851119 0.000048 1.586569 19 8 0 -2.913636 -0.000053 -0.665112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391186 0.000000 4 C 2.792160 2.410826 1.403561 0.000000 5 C 2.410826 2.792160 2.430444 1.395007 0.000000 6 C 1.391186 2.439141 2.822259 2.430444 1.403561 7 C 1.492528 2.452927 3.750878 4.277794 3.818762 8 C 2.452927 1.492528 2.559299 3.818762 4.277794 9 H 3.430619 2.158595 1.088287 2.165922 3.415342 10 H 3.881564 3.396119 2.158877 1.089474 2.156885 11 H 3.396119 3.881564 3.416321 2.156885 1.089474 12 H 2.158595 3.430619 3.910529 3.415342 2.165922 13 H 2.166438 3.095063 4.359013 4.852841 4.331022 14 H 3.095063 2.166438 3.050508 4.331022 4.852841 15 H 3.320159 2.169118 2.794258 4.136608 4.827919 16 H 2.169118 3.320159 4.510617 4.827919 4.136608 17 S 2.571348 2.571348 3.903764 4.878729 4.878729 18 O 3.249660 3.249659 4.370545 5.246519 5.246519 19 O 3.719982 3.719982 5.054561 6.101952 6.101952 6 7 8 9 10 6 C 0.000000 7 C 2.559299 0.000000 8 C 3.750878 2.664203 0.000000 9 H 3.910529 4.610670 2.817889 0.000000 10 H 3.416321 5.366362 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366362 4.312896 2.484002 12 H 1.088287 2.817889 4.610670 4.998787 4.312896 13 H 3.050508 1.108132 3.221858 5.199796 5.929486 14 H 4.359012 3.221858 1.108132 3.140923 5.159984 15 H 4.510617 3.614170 1.107517 2.694567 4.871694 16 H 2.794258 1.107517 3.614170 5.428410 5.896481 17 S 3.903764 1.783272 1.783272 4.420462 5.894051 18 O 4.370546 2.639493 2.639493 4.837005 6.191756 19 O 5.054561 2.655836 2.655836 5.465309 7.114614 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159984 3.140922 0.000000 14 H 5.929485 5.199795 3.435329 0.000000 15 H 5.896482 5.428410 4.279839 1.748053 0.000000 16 H 4.871694 2.694567 1.748053 4.279839 4.442466 17 S 5.894051 4.420463 2.436415 2.436415 2.438218 18 O 6.191756 4.837006 3.546729 3.546729 2.797265 19 O 7.114614 5.465309 2.759799 2.759799 3.266953 16 17 18 19 16 H 0.000000 17 S 2.438218 0.000000 18 O 2.797265 1.445223 0.000000 19 O 3.266953 1.445480 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038445 0.6954305 0.6190013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0778738363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980651913266E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 0.000125730 -0.000003084 0.000595833 2 6 0.000125731 0.000003135 0.000595832 3 6 0.000210999 -0.000030412 -0.000122606 4 6 0.000301385 0.000011100 -0.000920571 5 6 0.000301384 -0.000011169 -0.000920565 6 6 0.000210998 0.000030406 -0.000122601 7 6 0.000129975 -0.000089077 0.001034822 8 6 0.000129973 0.000089165 0.001034819 9 1 0.000017185 -0.000002617 -0.000011254 10 1 0.000020949 -0.000003787 -0.000133087 11 1 0.000020949 0.000003776 -0.000133086 12 1 0.000017184 0.000002617 -0.000011253 13 1 0.000021089 -0.000063611 0.000125741 14 1 0.000021088 0.000063622 0.000125736 15 1 0.000019832 -0.000045015 0.000129686 16 1 0.000019831 0.000045025 0.000129682 17 16 -0.000493726 0.000000001 0.000157183 18 8 -0.002031834 -0.000000029 -0.000154133 19 8 0.000831279 -0.000000047 -0.001400179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031834 RMS 0.000461104 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 = 0.008162386 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16499 # 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 0.717910 -0.711057 -0.267198 2 6 0 0.717897 0.711049 -0.267256 3 6 0 1.912975 1.411022 -0.134951 4 6 0 3.112258 0.697549 0.015077 5 6 0 3.112271 -0.697492 0.015133 6 6 0 1.913000 -1.410998 -0.134837 7 6 0 -0.637212 -1.333029 -0.331341 8 6 0 -0.637236 1.332990 -0.331450 9 1 0 1.919391 2.499294 -0.132381 10 1 0 4.047839 1.242073 0.138082 11 1 0 4.047862 -1.241989 0.138182 12 1 0 1.919436 -2.499270 -0.132179 13 1 0 -0.864734 -1.726991 -1.341901 14 1 0 -0.864765 1.726866 -1.342041 15 1 0 -0.723687 2.217230 0.329993 16 1 0 -0.723647 -2.217216 0.330174 17 16 0 -1.720029 -0.000009 0.148060 18 8 0 -1.867922 0.000048 1.585718 19 8 0 -2.907075 -0.000054 -0.676934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422106 0.000000 3 C 2.439034 1.391286 0.000000 4 C 2.792267 2.410987 1.403507 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439034 2.822020 2.430364 1.403507 7 C 1.492420 2.453300 3.751244 4.278058 3.818714 8 C 2.453300 1.492420 2.558960 3.818714 4.278058 9 H 3.430465 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396292 2.158874 1.089471 2.156923 11 H 3.396292 3.881675 3.416257 2.156923 1.089471 12 H 2.158611 3.430465 3.910299 3.415284 2.165863 13 H 2.166072 3.098971 4.361137 4.851418 4.326428 14 H 3.098970 2.166072 3.045105 4.326428 4.851417 15 H 3.318088 2.168745 2.796092 4.138004 4.827972 16 H 2.168745 3.318088 4.509127 4.827972 4.138004 17 S 2.573242 2.573242 3.907662 4.884186 4.884186 18 O 3.259678 3.259678 4.387110 5.268361 5.268361 19 O 3.716709 3.716709 5.051510 6.099008 6.099008 6 7 8 9 10 6 C 0.000000 7 C 2.558960 0.000000 8 C 3.751244 2.666019 0.000000 9 H 3.910299 4.611128 2.817132 0.000000 10 H 3.416257 5.366676 4.709422 2.486775 0.000000 11 H 2.158874 4.709422 5.366676 4.312864 2.484062 12 H 1.088294 2.817132 4.611128 4.998565 4.312864 13 H 3.045105 1.108243 3.230519 5.203439 5.927822 14 H 4.361137 3.230519 1.108243 3.132323 5.153588 15 H 4.509127 3.612365 1.107637 2.698001 4.873933 16 H 2.796092 1.107637 3.612365 5.426332 5.896665 17 S 3.907662 1.783048 1.783048 4.423861 5.900100 18 O 4.387110 2.639481 2.639481 4.851993 6.215667 19 O 5.051510 2.654907 2.654907 5.462422 7.111818 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153588 3.132323 0.000000 14 H 5.927821 5.203438 3.453857 0.000000 15 H 5.896666 5.426332 4.286257 1.748159 0.000000 16 H 4.873933 2.698002 1.748159 4.286257 4.434446 17 S 5.900100 4.423861 2.435975 2.435975 2.437611 18 O 6.215667 4.851994 3.544009 3.544009 2.793209 19 O 7.111818 5.462422 2.756020 2.756020 3.270693 16 17 18 19 16 H 0.000000 17 S 2.437611 0.000000 18 O 2.793209 1.445246 0.000000 19 O 3.270693 1.445577 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054542 0.6942363 0.6178432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0098882202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982994845290E-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=1.64D-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 0.000120196 -0.000003552 0.000569365 2 6 0.000120196 0.000003601 0.000569364 3 6 0.000196877 -0.000029710 -0.000119511 4 6 0.000276856 0.000010993 -0.000882748 5 6 0.000276855 -0.000011059 -0.000882743 6 6 0.000196876 0.000029704 -0.000119507 7 6 0.000123898 -0.000084816 0.000999306 8 6 0.000123897 0.000084900 0.000999302 9 1 0.000016007 -0.000002561 -0.000010945 10 1 0.000018265 -0.000003755 -0.000127422 11 1 0.000018265 0.000003745 -0.000127422 12 1 0.000016007 0.000002561 -0.000010944 13 1 0.000020110 -0.000060844 0.000123061 14 1 0.000020109 0.000060855 0.000123057 15 1 0.000019188 -0.000045079 0.000124540 16 1 0.000019187 0.000045089 0.000124536 17 16 -0.000462156 0.000000001 0.000151647 18 8 -0.001944886 -0.000000028 -0.000169092 19 8 0.000824254 -0.000000045 -0.001333845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944886 RMS 0.000442362 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 = 0.008590196 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40931 # 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 0.719093 -0.710977 -0.260693 2 6 0 0.719081 0.710969 -0.260750 3 6 0 1.915144 1.410905 -0.136343 4 6 0 3.115501 0.697566 0.004974 5 6 0 3.115514 -0.697510 0.005030 6 6 0 1.915169 -1.410881 -0.136229 7 6 0 -0.635692 -1.333924 -0.319839 8 6 0 -0.635716 1.333886 -0.319947 9 1 0 1.921520 2.499185 -0.133894 10 1 0 4.051972 1.242101 0.120934 11 1 0 4.051995 -1.242019 0.121034 12 1 0 1.921565 -2.499162 -0.133692 13 1 0 -0.862439 -1.736302 -1.327370 14 1 0 -0.862470 1.736178 -1.327512 15 1 0 -0.721162 2.213090 0.348500 16 1 0 -0.721122 -2.213075 0.348680 17 16 0 -1.721821 -0.000009 0.148647 18 8 0 -1.884682 0.000048 1.584712 19 8 0 -2.900308 -0.000054 -0.688686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821786 2.430285 1.403453 7 C 1.492315 2.453668 3.751602 4.278306 3.818653 8 C 2.453668 1.492315 2.558618 3.818653 4.278306 9 H 3.430314 2.158627 1.088302 2.165804 3.415227 10 H 3.881783 3.396462 2.158871 1.089469 2.156960 11 H 3.396462 3.881783 3.416193 2.156960 1.089469 12 H 2.158627 3.430314 3.910073 3.415227 2.165804 13 H 2.165718 3.102904 4.363304 4.850037 4.321861 14 H 3.102904 2.165718 3.039708 4.321861 4.850037 15 H 3.315965 2.168376 2.797978 4.139421 4.828006 16 H 2.168376 3.315964 4.507591 4.828006 4.139421 17 S 2.575092 2.575091 3.911446 4.889472 4.889472 18 O 3.269667 3.269667 4.403547 5.289985 5.289985 19 O 3.713308 3.713308 5.048214 6.095720 6.095720 6 7 8 9 10 6 C 0.000000 7 C 2.558618 0.000000 8 C 3.751602 2.667810 0.000000 9 H 3.910073 4.611576 2.816380 0.000000 10 H 3.416193 5.366971 4.709270 2.486770 0.000000 11 H 2.158871 4.709270 5.366971 4.312832 2.484120 12 H 1.088302 2.816380 4.611576 4.998347 4.312832 13 H 3.039708 1.108351 3.239191 5.207126 5.926205 14 H 4.363303 3.239191 1.108351 3.123700 5.147218 15 H 4.507591 3.610442 1.107756 2.701541 4.876209 16 H 2.797978 1.107756 3.610442 5.424190 5.896825 17 S 3.911446 1.782830 1.782830 4.427159 5.905954 18 O 4.403548 2.639464 2.639464 4.866875 6.239328 19 O 5.048214 2.654005 2.654005 5.459306 7.108631 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147218 3.123700 0.000000 14 H 5.926205 5.207126 3.472480 0.000000 15 H 5.896825 5.424190 4.292575 1.748265 0.000000 16 H 4.876209 2.701541 1.748265 4.292575 4.426165 17 S 5.905954 4.427160 2.435544 2.435544 2.437021 18 O 6.239328 4.866876 3.541203 3.541203 2.789186 19 O 7.108631 5.459306 2.752342 2.752342 3.274514 16 17 18 19 16 H 0.000000 17 S 2.437021 0.000000 18 O 2.789186 1.445271 0.000000 19 O 3.274514 1.445669 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069925 0.6930807 0.6167227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9440168720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985243160513E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000114752 -0.000004007 0.000543622 2 6 0.000114753 0.000004054 0.000543621 3 6 0.000183320 -0.000029023 -0.000116313 4 6 0.000253568 0.000010876 -0.000845694 5 6 0.000253568 -0.000010939 -0.000845690 6 6 0.000183319 0.000029017 -0.000116310 7 6 0.000117962 -0.000080649 0.000963992 8 6 0.000117961 0.000080730 0.000963988 9 1 0.000014881 -0.000002504 -0.000010625 10 1 0.000015732 -0.000003725 -0.000121885 11 1 0.000015732 0.000003715 -0.000121885 12 1 0.000014881 0.000002503 -0.000010625 13 1 0.000019176 -0.000058055 0.000120324 14 1 0.000019175 0.000058065 0.000120319 15 1 0.000018540 -0.000045092 0.000119407 16 1 0.000018539 0.000045102 0.000119402 17 16 -0.000432047 0.000000002 0.000146086 18 8 -0.001859565 -0.000000027 -0.000182705 19 8 0.000815752 -0.000000043 -0.001269029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859565 RMS 0.000424013 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 = 0.009042905 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65362 # 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 0.720265 -0.710898 -0.254216 2 6 0 0.720252 0.710890 -0.254273 3 6 0 1.917246 1.410790 -0.137755 4 6 0 3.118608 0.697583 -0.005117 5 6 0 3.118620 -0.697527 -0.005061 6 6 0 1.917271 -1.410767 -0.137641 7 6 0 -0.634178 -1.334805 -0.308271 8 6 0 -0.634202 1.334768 -0.308380 9 1 0 1.923581 2.499079 -0.135426 10 1 0 4.055912 1.242129 0.103829 11 1 0 4.055935 -1.242047 0.103929 12 1 0 1.923626 -2.499055 -0.135224 13 1 0 -0.860186 -1.745654 -1.312662 14 1 0 -0.860218 1.745532 -1.312804 15 1 0 -0.718625 2.208818 0.367113 16 1 0 -0.718585 -2.208801 0.367292 17 16 0 -1.723553 -0.000009 0.149235 18 8 0 -1.901395 0.000047 1.583550 19 8 0 -2.893336 -0.000055 -0.700366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421788 0.000000 3 C 2.438829 1.391485 0.000000 4 C 2.792475 2.411300 1.403399 0.000000 5 C 2.411300 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438829 2.821558 2.430208 1.403399 7 C 1.492212 2.454030 3.751950 4.278539 3.818580 8 C 2.454030 1.492212 2.558276 3.818580 4.278539 9 H 3.430165 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396628 2.158866 1.089467 2.156998 11 H 3.396628 3.881888 3.416131 2.156998 1.089467 12 H 2.158644 3.430165 3.909852 3.415173 2.165746 13 H 2.165376 3.106861 4.365510 4.848699 4.317325 14 H 3.106860 2.165376 3.034320 4.317325 4.848699 15 H 3.313789 2.168012 2.799920 4.140862 4.828023 16 H 2.168012 3.313789 4.506009 4.828023 4.140862 17 S 2.576894 2.576894 3.915117 4.894587 4.894587 18 O 3.279623 3.279623 4.419854 5.311389 5.311389 19 O 3.709779 3.709779 5.044672 6.092088 6.092088 6 7 8 9 10 6 C 0.000000 7 C 2.558276 0.000000 8 C 3.751950 2.669573 0.000000 9 H 3.909852 4.612013 2.815632 0.000000 10 H 3.416131 5.367249 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367249 4.312801 2.484176 12 H 1.088309 2.815632 4.612013 4.998134 4.312801 13 H 3.034320 1.108457 3.247869 5.210854 5.924637 14 H 4.365510 3.247869 1.108457 3.115058 5.140875 15 H 4.506010 3.608398 1.107872 2.705189 4.878526 16 H 2.799920 1.107872 3.608398 5.421983 5.896962 17 S 3.915117 1.782619 1.782619 4.430357 5.911615 18 O 4.419854 2.639443 2.639443 4.881647 6.262735 19 O 5.044672 2.653129 2.653129 5.455962 7.105055 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140875 3.115058 0.000000 14 H 5.924636 5.210854 3.491186 0.000000 15 H 5.896962 5.421984 4.298783 1.748371 0.000000 16 H 4.878525 2.705189 1.748371 4.298783 4.417620 17 S 5.911615 4.430357 2.435122 2.435122 2.436447 18 O 6.262736 4.881648 3.538309 3.538309 2.785200 19 O 7.105055 5.455962 2.748767 2.748768 3.278415 16 17 18 19 16 H 0.000000 17 S 2.436447 0.000000 18 O 2.785200 1.445298 0.000000 19 O 3.278415 1.445758 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084609 0.6919635 0.6156396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8802561630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987398710303E-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 0.000109416 -0.000004479 0.000518576 2 6 0.000109416 0.000004524 0.000518575 3 6 0.000170325 -0.000028354 -0.000113014 4 6 0.000231491 0.000010756 -0.000809394 5 6 0.000231490 -0.000010817 -0.000809390 6 6 0.000170324 0.000028348 -0.000113012 7 6 0.000112114 -0.000076491 0.000928901 8 6 0.000112113 0.000076569 0.000928897 9 1 0.000013803 -0.000002451 -0.000010300 10 1 0.000013342 -0.000003694 -0.000116478 11 1 0.000013341 0.000003685 -0.000116478 12 1 0.000013803 0.000002451 -0.000010300 13 1 0.000018286 -0.000055268 0.000117580 14 1 0.000018285 0.000055278 0.000117576 15 1 0.000017893 -0.000045055 0.000114265 16 1 0.000017892 0.000045065 0.000114261 17 16 -0.000403348 0.000000002 0.000140550 18 8 -0.001775855 -0.000000027 -0.000195116 19 8 0.000805869 -0.000000040 -0.001205701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775855 RMS 0.000406048 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 = 0.009536638 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89793 # 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 0.721423 -0.710820 -0.247767 2 6 0 0.721411 0.710813 -0.247825 3 6 0 1.919280 1.410679 -0.139185 4 6 0 3.121578 0.697600 -0.015196 5 6 0 3.121590 -0.697545 -0.015140 6 6 0 1.919305 -1.410655 -0.139071 7 6 0 -0.632670 -1.335671 -0.296641 8 6 0 -0.632694 1.335635 -0.296749 9 1 0 1.925572 2.498975 -0.136975 10 1 0 4.059660 1.242155 0.086765 11 1 0 4.059683 -1.242075 0.086865 12 1 0 1.925617 -2.498951 -0.136773 13 1 0 -0.857977 -1.755044 -1.297774 14 1 0 -0.858009 1.754923 -1.297917 15 1 0 -0.716076 2.204413 0.385825 16 1 0 -0.716036 -2.204394 0.386004 17 16 0 -1.725227 -0.000009 0.149824 18 8 0 -1.918058 0.000047 1.582231 19 8 0 -2.886161 -0.000055 -0.711971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391584 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391584 2.438731 2.821334 2.430133 1.403344 7 C 1.492111 2.454387 3.752289 4.278759 3.818497 8 C 2.454387 1.492111 2.557934 3.818497 4.278759 9 H 3.430020 2.158661 1.088317 2.165689 3.415120 10 H 3.881991 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881991 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909636 3.415120 2.165689 13 H 2.165046 3.110838 4.367756 4.847404 4.312820 14 H 3.110838 2.165046 3.028943 4.312820 4.847404 15 H 3.311560 2.167653 2.801919 4.142329 4.828024 16 H 2.167653 3.311560 4.504383 4.828024 4.142329 17 S 2.578649 2.578649 3.918673 4.899531 4.899531 18 O 3.289543 3.289542 4.436025 5.332568 5.332568 19 O 3.706122 3.706122 5.040884 6.088115 6.088115 6 7 8 9 10 6 C 0.000000 7 C 2.557934 0.000000 8 C 3.752289 2.671306 0.000000 9 H 3.909636 4.612440 2.814891 0.000000 10 H 3.416069 5.367508 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367508 4.312770 2.484230 12 H 1.088317 2.814891 4.612440 4.997926 4.312770 13 H 3.028943 1.108560 3.256548 5.214622 5.923117 14 H 4.367755 3.256548 1.108560 3.106400 5.134563 15 H 4.504383 3.606232 1.107987 2.708947 4.880885 16 H 2.801919 1.107987 3.606232 5.419713 5.897078 17 S 3.918673 1.782415 1.782415 4.433454 5.917083 18 O 4.436026 2.639418 2.639418 4.896305 6.285887 19 O 5.040884 2.652280 2.652280 5.452389 7.101091 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134563 3.106400 0.000000 14 H 5.923116 5.214622 3.509968 0.000000 15 H 5.897078 5.419713 4.304874 1.748478 0.000000 16 H 4.880884 2.708947 1.748478 4.304874 4.408807 17 S 5.917083 4.433454 2.434710 2.434710 2.435890 18 O 6.285887 4.896306 3.535329 3.535329 2.781254 19 O 7.101091 5.452389 2.745302 2.745302 3.282393 16 17 18 19 16 H 0.000000 17 S 2.435890 0.000000 18 O 2.781254 1.445328 0.000000 19 O 3.282393 1.445842 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098613 0.6908847 0.6145937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8186097043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989463313849E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000104184 -0.000004938 0.000494218 2 6 0.000104184 0.000004981 0.000494217 3 6 0.000157883 -0.000027703 -0.000109624 4 6 0.000210583 0.000010633 -0.000773848 5 6 0.000210583 -0.000010692 -0.000773845 6 6 0.000157882 0.000027697 -0.000109622 7 6 0.000106397 -0.000072404 0.000894045 8 6 0.000106396 0.000072478 0.000894041 9 1 0.000012772 -0.000002399 -0.000009968 10 1 0.000011090 -0.000003665 -0.000111196 11 1 0.000011090 0.000003656 -0.000111196 12 1 0.000012772 0.000002399 -0.000009967 13 1 0.000017438 -0.000052475 0.000114807 14 1 0.000017437 0.000052485 0.000114803 15 1 0.000017245 -0.000044968 0.000109132 16 1 0.000017244 0.000044977 0.000109128 17 16 -0.000376024 0.000000002 0.000135031 18 8 -0.001693787 -0.000000026 -0.000206279 19 8 0.000794632 -0.000000038 -0.001143878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693787 RMS 0.000388463 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 = 0.010067332 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14224 # 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 0.722569 -0.710744 -0.241346 2 6 0 0.722556 0.710738 -0.241404 3 6 0 1.921245 1.410570 -0.140634 4 6 0 3.124412 0.697617 -0.025262 5 6 0 3.124424 -0.697563 -0.025205 6 6 0 1.921271 -1.410547 -0.140520 7 6 0 -0.631169 -1.336520 -0.284949 8 6 0 -0.631193 1.336486 -0.285058 9 1 0 1.927494 2.498874 -0.138541 10 1 0 4.063217 1.242181 0.069744 11 1 0 4.063239 -1.242102 0.069844 12 1 0 1.927539 -2.498850 -0.138339 13 1 0 -0.855810 -1.764468 -1.282710 14 1 0 -0.855842 1.764348 -1.282853 15 1 0 -0.713517 2.199872 0.404633 16 1 0 -0.713478 -2.199852 0.404812 17 16 0 -1.726841 -0.000009 0.150414 18 8 0 -1.934668 0.000047 1.580754 19 8 0 -2.878782 -0.000055 -0.723499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421482 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792673 2.411597 1.403289 0.000000 5 C 2.411597 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821116 2.430059 1.403289 7 C 1.492012 2.454737 3.752619 4.278964 3.818404 8 C 2.454737 1.492012 2.557594 3.818404 4.278964 9 H 3.429878 2.158677 1.088324 2.165633 3.415069 10 H 3.882090 3.396949 2.158855 1.089464 2.157070 11 H 3.396949 3.882090 3.416007 2.157070 1.089464 12 H 2.158677 3.429878 3.909426 3.415069 2.165633 13 H 2.164729 3.114835 4.370038 4.846153 4.308348 14 H 3.114835 2.164728 3.023580 4.308348 4.846153 15 H 3.309278 2.167300 2.803977 4.143824 4.828010 16 H 2.167300 3.309277 4.502712 4.828010 4.143824 17 S 2.580354 2.580354 3.922114 4.904304 4.904304 18 O 3.299422 3.299422 4.452058 5.353520 5.353521 19 O 3.702334 3.702334 5.036850 6.083799 6.083799 6 7 8 9 10 6 C 0.000000 7 C 2.557594 0.000000 8 C 3.752619 2.673006 0.000000 9 H 3.909426 4.612856 2.814159 0.000000 10 H 3.416007 5.367752 4.708743 2.486759 0.000000 11 H 2.158855 4.708743 5.367752 4.312740 2.484283 12 H 1.088324 2.814159 4.612856 4.997724 4.312740 13 H 3.023580 1.108661 3.265222 5.218427 5.921646 14 H 4.370038 3.265222 1.108661 3.097731 5.128286 15 H 4.502713 3.603938 1.108100 2.712818 4.883289 16 H 2.803977 1.108100 3.603938 5.417378 5.897175 17 S 3.922114 1.782218 1.782218 4.436449 5.922357 18 O 4.452059 2.639389 2.639389 4.910846 6.308778 19 O 5.036850 2.651458 2.651458 5.448588 7.096741 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128286 3.097731 0.000000 14 H 5.921646 5.218427 3.528816 0.000000 15 H 5.897175 5.417378 4.310842 1.748584 0.000000 16 H 4.883289 2.712818 1.748584 4.310842 4.399723 17 S 5.922357 4.436449 2.434307 2.434307 2.435350 18 O 6.308778 4.910847 3.532262 3.532262 2.777355 19 O 7.096741 5.448588 2.741949 2.741949 3.286447 16 17 18 19 16 H 0.000000 17 S 2.435350 0.000000 18 O 2.777355 1.445360 0.000000 19 O 3.286447 1.445922 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111954 0.6898442 0.6135849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7590781369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991438779587E-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= 36 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 0.000099066 -0.000005393 0.000470536 2 6 0.000099066 0.000005433 0.000470534 3 6 0.000145986 -0.000027069 -0.000106154 4 6 0.000190816 0.000010505 -0.000739047 5 6 0.000190816 -0.000010561 -0.000739045 6 6 0.000145985 0.000027063 -0.000106153 7 6 0.000100804 -0.000068391 0.000859436 8 6 0.000100802 0.000068463 0.000859432 9 1 0.000011788 -0.000002349 -0.000009630 10 1 0.000008972 -0.000003636 -0.000106037 11 1 0.000008972 0.000003628 -0.000106038 12 1 0.000011788 0.000002348 -0.000009630 13 1 0.000016631 -0.000049680 0.000112006 14 1 0.000016630 0.000049689 0.000112002 15 1 0.000016597 -0.000044829 0.000104012 16 1 0.000016596 0.000044837 0.000104008 17 16 -0.000350053 0.000000002 0.000129549 18 8 -0.001613365 -0.000000025 -0.000216224 19 8 0.000782101 -0.000000036 -0.001083556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613365 RMS 0.000371252 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 = 0.010638650 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38655 # 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 0.723700 -0.710670 -0.234953 2 6 0 0.723687 0.710664 -0.235010 3 6 0 1.923141 1.410464 -0.142100 4 6 0 3.127110 0.697634 -0.035314 5 6 0 3.127122 -0.697581 -0.035258 6 6 0 1.923167 -1.410441 -0.141986 7 6 0 -0.629674 -1.337353 -0.273197 8 6 0 -0.629698 1.337319 -0.273306 9 1 0 1.929346 2.498775 -0.140122 10 1 0 4.066584 1.242205 0.052764 11 1 0 4.066606 -1.242128 0.052864 12 1 0 1.929391 -2.498752 -0.139920 13 1 0 -0.853684 -1.773919 -1.267468 14 1 0 -0.853716 1.773801 -1.267613 15 1 0 -0.710950 2.195194 0.423529 16 1 0 -0.710910 -2.195172 0.423708 17 16 0 -1.728396 -0.000009 0.151003 18 8 0 -1.951222 0.000047 1.579119 19 8 0 -2.871201 -0.000056 -0.734948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391777 0.000000 4 C 2.792768 2.411740 1.403235 0.000000 5 C 2.411740 2.792768 2.429987 1.395215 0.000000 6 C 1.391777 2.438543 2.820904 2.429987 1.403235 7 C 1.491917 2.455080 3.752939 4.279157 3.818304 8 C 2.455080 1.491917 2.557255 3.818304 4.279157 9 H 3.429739 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429739 3.909221 3.415019 2.165579 13 H 2.164423 3.118849 4.372357 4.844946 4.303913 14 H 3.118849 2.164423 3.018233 4.303913 4.844945 15 H 3.306942 2.166953 2.806096 4.145349 4.827984 16 H 2.166953 3.306941 4.500997 4.827984 4.145349 17 S 2.582010 2.582010 3.925439 4.908906 4.908906 18 O 3.309257 3.309257 4.467948 5.374242 5.374242 19 O 3.698416 3.698416 5.032569 6.079144 6.079143 6 7 8 9 10 6 C 0.000000 7 C 2.557255 0.000000 8 C 3.752939 2.674672 0.000000 9 H 3.909221 4.613260 2.813436 0.000000 10 H 3.415947 5.367980 4.708549 2.486757 0.000000 11 H 2.158849 4.708549 5.367980 4.312712 2.484333 12 H 1.088331 2.813436 4.613260 4.997527 4.312712 13 H 3.018232 1.108759 3.273886 5.222267 5.920224 14 H 4.372357 3.273886 1.108759 3.089054 5.122044 15 H 4.500997 3.601516 1.108210 2.716804 4.885742 16 H 2.806096 1.108210 3.601516 5.414979 5.897255 17 S 3.925439 1.782028 1.782028 4.439341 5.927440 18 O 4.467949 2.639356 2.639356 4.925265 6.331406 19 O 5.032569 2.650664 2.650664 5.444559 7.092007 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122044 3.089053 0.000000 14 H 5.920224 5.222267 3.547720 0.000000 15 H 5.897255 5.414979 4.316678 1.748690 0.000000 16 H 4.885742 2.716804 1.748690 4.316677 4.390366 17 S 5.927440 4.439342 2.433914 2.433914 2.434828 18 O 6.331407 4.925266 3.529108 3.529108 2.773506 19 O 7.092007 5.444558 2.738712 2.738712 3.290574 16 17 18 19 16 H 0.000000 17 S 2.434828 0.000000 18 O 2.773506 1.445395 0.000000 19 O 3.290574 1.445999 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124648 0.6888418 0.6126131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7016616268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993326876582E-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=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-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= 36 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 0.000094078 -0.000005863 0.000447510 2 6 0.000094078 0.000005901 0.000447510 3 6 0.000134608 -0.000026454 -0.000102613 4 6 0.000172165 0.000010354 -0.000704978 5 6 0.000172164 -0.000010408 -0.000704976 6 6 0.000134608 0.000026448 -0.000102614 7 6 0.000095327 -0.000064449 0.000825089 8 6 0.000095326 0.000064518 0.000825085 9 1 0.000010851 -0.000002300 -0.000009286 10 1 0.000006983 -0.000003608 -0.000101002 11 1 0.000006983 0.000003600 -0.000101003 12 1 0.000010851 0.000002300 -0.000009287 13 1 0.000015865 -0.000046888 0.000109175 14 1 0.000015864 0.000046897 0.000109172 15 1 0.000015950 -0.000044636 0.000098909 16 1 0.000015949 0.000044644 0.000098905 17 16 -0.000325401 0.000000002 0.000124105 18 8 -0.001534591 -0.000000024 -0.000224987 19 8 0.000768342 -0.000000034 -0.001024713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534591 RMS 0.000354409 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 = 0.011256177 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63086 # 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 0.724816 -0.710597 -0.228585 2 6 0 0.724803 0.710592 -0.228643 3 6 0 1.924967 1.410361 -0.143583 4 6 0 3.129672 0.697651 -0.045353 5 6 0 3.129685 -0.697599 -0.045297 6 6 0 1.924992 -1.410338 -0.143469 7 6 0 -0.628187 -1.338166 -0.261387 8 6 0 -0.628211 1.338134 -0.261496 9 1 0 1.931126 2.498679 -0.141719 10 1 0 4.069762 1.242229 0.035826 11 1 0 4.069784 -1.242153 0.035926 12 1 0 1.931171 -2.498656 -0.141517 13 1 0 -0.851599 -1.783394 -1.252052 14 1 0 -0.851631 1.783277 -1.252197 15 1 0 -0.708374 2.190378 0.442510 16 1 0 -0.708334 -2.190355 0.442687 17 16 0 -1.729892 -0.000009 0.151592 18 8 0 -1.967717 0.000046 1.577324 19 8 0 -2.863419 -0.000056 -0.746316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421189 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792861 2.411878 1.403181 0.000000 5 C 2.411878 2.792861 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820698 2.429917 1.403181 7 C 1.491823 2.455415 3.753249 4.279338 3.818196 8 C 2.455415 1.491823 2.556920 3.818196 4.279338 9 H 3.429604 2.158710 1.088337 2.165525 3.414971 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909022 3.414971 2.165525 13 H 2.164130 3.122879 4.374710 4.843782 4.299515 14 H 3.122879 2.164130 3.012903 4.299515 4.843782 15 H 3.304552 2.166613 2.808276 4.146907 4.827946 16 H 2.166613 3.304552 4.499238 4.827946 4.146907 17 S 2.583614 2.583614 3.928647 4.913337 4.913337 18 O 3.319044 3.319044 4.483692 5.394729 5.394730 19 O 3.694366 3.694366 5.028041 6.074148 6.074148 6 7 8 9 10 6 C 0.000000 7 C 2.556920 0.000000 8 C 3.753249 2.676300 0.000000 9 H 3.909022 4.613652 2.812725 0.000000 10 H 3.415888 5.368193 4.708349 2.486755 0.000000 11 H 2.158842 4.708349 5.368193 4.312683 2.484382 12 H 1.088337 2.812725 4.613652 4.997335 4.312683 13 H 3.012903 1.108854 3.282535 5.226141 5.918852 14 H 4.374710 3.282535 1.108854 3.080373 5.115842 15 H 4.499238 3.598962 1.108319 2.720907 4.888247 16 H 2.808276 1.108319 3.598962 5.412516 5.897319 17 S 3.928647 1.781845 1.781845 4.442132 5.932330 18 O 4.483692 2.639320 2.639320 4.939560 6.353769 19 O 5.028041 2.649897 2.649897 5.440301 7.086890 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115842 3.080373 0.000000 14 H 5.918852 5.226140 3.566671 0.000000 15 H 5.897319 5.412516 4.322374 1.748795 0.000000 16 H 4.888247 2.720907 1.748795 4.322374 4.380734 17 S 5.932331 4.442132 2.433532 2.433532 2.434324 18 O 6.353769 4.939560 3.525868 3.525868 2.769712 19 O 7.086890 5.440301 2.735595 2.735595 3.294773 16 17 18 19 16 H 0.000000 17 S 2.434324 0.000000 18 O 2.769712 1.445431 0.000000 19 O 3.294773 1.446071 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136711 0.6878774 0.6116781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6463607723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995129340471E-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= 33 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 0.000089190 -0.000006271 0.000425120 2 6 0.000089190 0.000006308 0.000425119 3 6 0.000123816 -0.000025861 -0.000098997 4 6 0.000154557 0.000010254 -0.000671642 5 6 0.000154557 -0.000010305 -0.000671640 6 6 0.000123815 0.000025855 -0.000098997 7 6 0.000089984 -0.000060609 0.000791014 8 6 0.000089983 0.000060675 0.000791010 9 1 0.000009959 -0.000002252 -0.000008940 10 1 0.000005120 -0.000003581 -0.000096084 11 1 0.000005120 0.000003573 -0.000096084 12 1 0.000009959 0.000002252 -0.000008939 13 1 0.000015134 -0.000044098 0.000106313 14 1 0.000015133 0.000044107 0.000106310 15 1 0.000015303 -0.000044388 0.000093828 16 1 0.000015302 0.000044395 0.000093824 17 16 -0.000302059 0.000000002 0.000118686 18 8 -0.001457463 -0.000000025 -0.000232552 19 8 0.000753402 -0.000000031 -0.000967349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457463 RMS 0.000337926 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 = 0.011921054 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87517 # 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 0.725917 -0.710526 -0.222244 2 6 0 0.725904 0.710521 -0.222302 3 6 0 1.926722 1.410261 -0.145081 4 6 0 3.132099 0.697668 -0.055379 5 6 0 3.132112 -0.697616 -0.055322 6 6 0 1.926748 -1.410238 -0.144967 7 6 0 -0.626708 -1.338960 -0.249521 8 6 0 -0.626732 1.338929 -0.249630 9 1 0 1.932836 2.498586 -0.143330 10 1 0 4.072752 1.242252 0.018930 11 1 0 4.072774 -1.242177 0.019030 12 1 0 1.932881 -2.498563 -0.143128 13 1 0 -0.849554 -1.792887 -1.236461 14 1 0 -0.849586 1.792771 -1.236607 15 1 0 -0.705791 2.185424 0.461567 16 1 0 -0.705752 -2.185399 0.461745 17 16 0 -1.731329 -0.000009 0.152181 18 8 0 -1.984149 0.000046 1.575368 19 8 0 -2.855436 -0.000056 -0.757599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.438366 1.391964 0.000000 4 C 2.792950 2.412013 1.403128 0.000000 5 C 2.412013 2.792950 2.429849 1.395284 0.000000 6 C 1.391964 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455743 3.753549 4.279507 3.818084 8 C 2.455743 1.491733 2.556589 3.818084 4.279507 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397399 2.158835 1.089459 2.157175 11 H 3.397399 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908829 3.414926 2.165473 13 H 2.163850 3.126922 4.377096 4.842662 4.295156 14 H 3.126921 2.163850 3.007595 4.295156 4.842662 15 H 3.302108 2.166279 2.810521 4.148500 4.827898 16 H 2.166279 3.302107 4.497436 4.827898 4.148500 17 S 2.585166 2.585166 3.931738 4.917598 4.917598 18 O 3.328780 3.328780 4.499285 5.414980 5.414980 19 O 3.690184 3.690184 5.023267 6.068815 6.068815 6 7 8 9 10 6 C 0.000000 7 C 2.556589 0.000000 8 C 3.753549 2.677889 0.000000 9 H 3.908829 4.614033 2.812026 0.000000 10 H 3.415830 5.368393 4.708144 2.486754 0.000000 11 H 2.158835 4.708144 5.368393 4.312656 2.484428 12 H 1.088344 2.812026 4.614033 4.997149 4.312656 13 H 3.007595 1.108945 3.291163 5.230045 5.917530 14 H 4.377096 3.291163 1.108945 3.071693 5.109682 15 H 4.497436 3.596274 1.108425 2.725128 4.890805 16 H 2.810521 1.108425 3.596274 5.409989 5.897370 17 S 3.931739 1.781668 1.781668 4.444818 5.937030 18 O 4.499285 2.639281 2.639281 4.953725 6.375863 19 O 5.023267 2.649158 2.649158 5.435815 7.081392 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109682 3.071693 0.000000 14 H 5.917530 5.230044 3.585658 0.000000 15 H 5.897370 5.409989 4.327924 1.748899 0.000000 16 H 4.890805 2.725128 1.748899 4.327924 4.370823 17 S 5.937030 4.444819 2.433159 2.433159 2.433838 18 O 6.375863 4.953726 3.522542 3.522542 2.765977 19 O 7.081392 5.435815 2.732602 2.732602 3.299040 16 17 18 19 16 H 0.000000 17 S 2.433838 0.000000 18 O 2.765977 1.445469 0.000000 19 O 3.299040 1.446138 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148160 0.6869509 0.6107798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5931756090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996847870304E-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= 34 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 0.000084424 -0.000006670 0.000403340 2 6 0.000084424 0.000006704 0.000403339 3 6 0.000113537 -0.000025287 -0.000095323 4 6 0.000137985 0.000010151 -0.000639016 5 6 0.000137985 -0.000010200 -0.000639014 6 6 0.000113536 0.000025281 -0.000095323 7 6 0.000084763 -0.000056870 0.000757219 8 6 0.000084762 0.000056933 0.000757216 9 1 0.000009114 -0.000002206 -0.000008590 10 1 0.000003377 -0.000003554 -0.000091284 11 1 0.000003377 0.000003546 -0.000091284 12 1 0.000009114 0.000002206 -0.000008590 13 1 0.000014463 -0.000041313 0.000103424 14 1 0.000014462 0.000041322 0.000103421 15 1 0.000014658 -0.000044084 0.000088774 16 1 0.000014657 0.000044092 0.000088770 17 16 -0.000279961 0.000000002 0.000113295 18 8 -0.001381983 -0.000000023 -0.000238912 19 8 0.000737308 -0.000000030 -0.000911464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381983 RMS 0.000321794 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 = 0.012639017 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11948 # 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 0.727001 -0.710458 -0.215928 2 6 0 0.726988 0.710453 -0.215985 3 6 0 1.928406 1.410164 -0.146594 4 6 0 3.134391 0.697685 -0.065390 5 6 0 3.134404 -0.697634 -0.065334 6 6 0 1.928432 -1.410141 -0.146480 7 6 0 -0.625237 -1.339733 -0.237601 8 6 0 -0.625261 1.339703 -0.237709 9 1 0 1.934474 2.498496 -0.144954 10 1 0 4.075555 1.242273 0.002074 11 1 0 4.075577 -1.242200 0.002174 12 1 0 1.934519 -2.498473 -0.144752 13 1 0 -0.847547 -1.802393 -1.220698 14 1 0 -0.847579 1.802279 -1.220844 15 1 0 -0.703203 2.180330 0.480696 16 1 0 -0.703164 -2.180303 0.480874 17 16 0 -1.732707 -0.000009 0.152769 18 8 0 -2.000516 0.000046 1.573252 19 8 0 -2.847255 -0.000057 -0.768797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793037 2.412143 1.403076 0.000000 5 C 2.412143 2.793037 2.429783 1.395319 0.000000 6 C 1.392054 2.438282 2.820305 2.429783 1.403076 7 C 1.491645 2.456063 3.753839 4.279665 3.817966 8 C 2.456063 1.491645 2.556263 3.817966 4.279665 9 H 3.429345 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882460 3.415774 2.157208 1.089457 12 H 2.158741 3.429345 3.908642 3.414882 2.165422 13 H 2.163582 3.130975 4.379513 4.841586 4.290838 14 H 3.130975 2.163582 3.002310 4.290838 4.841586 15 H 3.299609 2.165953 2.812831 4.150130 4.827841 16 H 2.165953 3.299609 4.495590 4.827841 4.150130 17 S 2.586665 2.586665 3.934712 4.921689 4.921689 18 O 3.338462 3.338462 4.514724 5.434991 5.434991 19 O 3.685870 3.685870 5.018247 6.063144 6.063144 6 7 8 9 10 6 C 0.000000 7 C 2.556263 0.000000 8 C 3.753839 2.679436 0.000000 9 H 3.908642 4.614402 2.811342 0.000000 10 H 3.415774 5.368579 4.707935 2.486753 0.000000 11 H 2.158828 4.707935 5.368579 4.312630 2.484473 12 H 1.088350 2.811342 4.614402 4.996969 4.312630 13 H 3.002310 1.109034 3.299764 5.233977 5.916257 14 H 4.379513 3.299764 1.109034 3.063018 5.103566 15 H 4.495591 3.593449 1.108529 2.729470 4.893420 16 H 2.812831 1.108529 3.593449 5.407398 5.897409 17 S 3.934712 1.781499 1.781499 4.447402 5.941539 18 O 4.514724 2.639240 2.639240 4.967759 6.397684 19 O 5.018247 2.648446 2.648447 5.431103 7.075516 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103566 3.063018 0.000000 14 H 5.916257 5.233976 3.604672 0.000000 15 H 5.897409 5.407398 4.333320 1.749002 0.000000 16 H 4.893420 2.729471 1.749002 4.333319 4.360633 17 S 5.941539 4.447402 2.432798 2.432798 2.433371 18 O 6.397685 4.967759 3.519131 3.519131 2.762306 19 O 7.075516 5.431102 2.729737 2.729737 3.303374 16 17 18 19 16 H 0.000000 17 S 2.433371 0.000000 18 O 2.762306 1.445509 0.000000 19 O 3.303374 1.446202 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159011 0.6860621 0.6099180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5421063785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998484125953E-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= 32 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 0.000079831 -0.000007140 0.000382181 2 6 0.000079831 0.000007172 0.000382180 3 6 0.000103701 -0.000024733 -0.000091606 4 6 0.000122462 0.000009978 -0.000607076 5 6 0.000122462 -0.000010025 -0.000607076 6 6 0.000103700 0.000024727 -0.000091608 7 6 0.000079657 -0.000053199 0.000723710 8 6 0.000079656 0.000053259 0.000723706 9 1 0.000008312 -0.000002163 -0.000008238 10 1 0.000001749 -0.000003528 -0.000086600 11 1 0.000001749 0.000003521 -0.000086601 12 1 0.000008312 0.000002163 -0.000008238 13 1 0.000013806 -0.000038549 0.000100508 14 1 0.000013805 0.000038557 0.000100505 15 1 0.000014015 -0.000043725 0.000083745 16 1 0.000014014 0.000043732 0.000083741 17 16 -0.000259024 0.000000002 0.000107957 18 8 -0.001308143 -0.000000023 -0.000244162 19 8 0.000720107 -0.000000028 -0.000857028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308143 RMS 0.000306004 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 = 0.013420715 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36379 # 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 0.728069 -0.710391 -0.209636 2 6 0 0.728056 0.710387 -0.209693 3 6 0 1.930018 1.410070 -0.148122 4 6 0 3.136549 0.697701 -0.075388 5 6 0 3.136561 -0.697651 -0.075332 6 6 0 1.930044 -1.410048 -0.148008 7 6 0 -0.623773 -1.340484 -0.225627 8 6 0 -0.623798 1.340455 -0.225736 9 1 0 1.936040 2.498409 -0.146591 10 1 0 4.078172 1.242294 -0.014741 11 1 0 4.078194 -1.242222 -0.014641 12 1 0 1.936085 -2.498386 -0.146389 13 1 0 -0.845579 -1.811907 -1.204764 14 1 0 -0.845611 1.811794 -1.204911 15 1 0 -0.700611 2.175095 0.499891 16 1 0 -0.700572 -2.175067 0.500068 17 16 0 -1.734026 -0.000009 0.153355 18 8 0 -2.016814 0.000046 1.570975 19 8 0 -2.838876 -0.000057 -0.779907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420777 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820118 2.429719 1.403024 7 C 1.491560 2.456373 3.754119 4.279813 3.817845 8 C 2.456373 1.491560 2.555943 3.817845 4.279813 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882545 3.397677 2.158820 1.089455 2.157241 11 H 3.397677 3.882545 3.415718 2.157241 1.089455 12 H 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.163327 3.135037 4.381960 4.840554 4.286563 14 H 3.135037 2.163327 2.997049 4.286563 4.840554 15 H 3.297057 2.165634 2.815208 4.151799 4.827778 16 H 2.165634 3.297056 4.493703 4.827778 4.151799 17 S 2.588110 2.588110 3.937567 4.925609 4.925609 18 O 3.348085 3.348085 4.530006 5.454758 5.454758 19 O 3.681423 3.681423 5.012980 6.057138 6.057138 6 7 8 9 10 6 C 0.000000 7 C 2.555943 0.000000 8 C 3.754119 2.680939 0.000000 9 H 3.908462 4.614758 2.810674 0.000000 10 H 3.415718 5.368753 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368753 4.312604 2.484516 12 H 1.088356 2.810674 4.614758 4.996795 4.312604 13 H 2.997049 1.109119 3.308333 5.237934 5.915033 14 H 4.381959 3.308333 1.109119 3.054351 5.097497 15 H 4.493703 3.590485 1.108630 2.733935 4.896093 16 H 2.815208 1.108630 3.590485 5.404745 5.897438 17 S 3.937567 1.781337 1.781337 4.449881 5.945857 18 O 4.530006 2.639197 2.639197 4.981657 6.419231 19 O 5.012980 2.647763 2.647763 5.426163 7.069262 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097497 3.054351 0.000000 14 H 5.915033 5.237934 3.623702 0.000000 15 H 5.897438 5.404745 4.338554 1.749104 0.000000 16 H 4.896093 2.733935 1.749104 4.338554 4.350162 17 S 5.945857 4.449881 2.432447 2.432447 2.432923 18 O 6.419232 4.981657 3.515636 3.515636 2.758704 19 O 7.069262 5.426163 2.727002 2.727002 3.307771 16 17 18 19 16 H 0.000000 17 S 2.432923 0.000000 18 O 2.758704 1.445550 0.000000 19 O 3.307771 1.446261 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169280 0.6852110 0.6090927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4931520103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003972454 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 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 0.000075330 -0.000007492 0.000361589 2 6 0.000075330 0.000007523 0.000361589 3 6 0.000094474 -0.000024200 -0.000087821 4 6 0.000107858 0.000009900 -0.000575827 5 6 0.000107858 -0.000009945 -0.000575824 6 6 0.000094474 0.000024195 -0.000087822 7 6 0.000074687 -0.000049669 0.000690486 8 6 0.000074686 0.000049727 0.000690483 9 1 0.000007553 -0.000002121 -0.000007882 10 1 0.000000235 -0.000003502 -0.000082033 11 1 0.000000234 0.000003495 -0.000082032 12 1 0.000007553 0.000002121 -0.000007882 13 1 0.000013175 -0.000035791 0.000097559 14 1 0.000013175 0.000035800 0.000097557 15 1 0.000013374 -0.000043309 0.000078752 16 1 0.000013373 0.000043315 0.000078748 17 16 -0.000239306 0.000000002 0.000102703 18 8 -0.001235916 -0.000000022 -0.000248299 19 8 0.000701853 -0.000000026 -0.000804042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235916 RMS 0.000290549 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 = 0.014263947 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60811 # 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 0.729119 -0.710326 -0.203367 2 6 0 0.729106 0.710322 -0.203425 3 6 0 1.931558 1.409980 -0.149664 4 6 0 3.138572 0.697717 -0.085371 5 6 0 3.138584 -0.697668 -0.085315 6 6 0 1.931583 -1.409958 -0.149550 7 6 0 -0.622319 -1.341212 -0.213603 8 6 0 -0.622343 1.341184 -0.213712 9 1 0 1.937533 2.498325 -0.148239 10 1 0 4.080604 1.242314 -0.031517 11 1 0 4.080626 -1.242243 -0.031416 12 1 0 1.937578 -2.498302 -0.148037 13 1 0 -0.843647 -1.821424 -1.188661 14 1 0 -0.843680 1.821313 -1.188809 15 1 0 -0.698016 2.169719 0.519146 16 1 0 -0.697977 -2.169689 0.519322 17 16 0 -1.735286 -0.000009 0.153940 18 8 0 -2.033041 0.000045 1.568536 19 8 0 -2.830300 -0.000058 -0.790927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420648 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395385 0.000000 6 C 1.392229 2.438123 2.819938 2.429657 1.402973 7 C 1.491478 2.456674 3.754389 4.279951 3.817722 8 C 2.456674 1.491478 2.555630 3.817722 4.279951 9 H 3.429103 2.158772 1.088362 2.165325 3.414799 10 H 3.882626 3.397809 2.158812 1.089454 2.157272 11 H 3.397809 3.882626 3.415665 2.157272 1.089454 12 H 2.158772 3.429103 3.908288 3.414799 2.165325 13 H 2.163085 3.139106 4.384434 4.839565 4.282332 14 H 3.139106 2.163085 2.991816 4.282332 4.839565 15 H 3.294449 2.165323 2.817653 4.153509 4.827710 16 H 2.165323 3.294449 4.491774 4.827710 4.153509 17 S 2.589500 2.589500 3.940303 4.929359 4.929359 18 O 3.357647 3.357647 4.545126 5.474279 5.474280 19 O 3.676843 3.676843 5.007467 6.050796 6.050796 6 7 8 9 10 6 C 0.000000 7 C 2.555630 0.000000 8 C 3.754389 2.682396 0.000000 9 H 3.908288 4.615102 2.810023 0.000000 10 H 3.415665 5.368915 4.707513 2.486753 0.000000 11 H 2.158812 4.707513 5.368915 4.312580 2.484557 12 H 1.088362 2.810023 4.615102 4.996627 4.312580 13 H 2.991816 1.109201 3.316865 5.241916 5.913859 14 H 4.384433 3.316865 1.109201 3.045698 5.091477 15 H 4.491774 3.587379 1.108728 2.738522 4.898828 16 H 2.817653 1.108728 3.587379 5.402028 5.897459 17 S 3.940303 1.781182 1.781182 4.452256 5.949986 18 O 4.545126 2.639153 2.639153 4.995416 6.440501 19 O 5.007467 2.647108 2.647108 5.420996 7.062633 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091477 3.045698 0.000000 14 H 5.913858 5.241915 3.642737 0.000000 15 H 5.897459 5.402029 4.343620 1.749204 0.000000 16 H 4.898828 2.738522 1.749204 4.343620 4.339408 17 S 5.949986 4.452256 2.432108 2.432108 2.432494 18 O 6.440501 4.995416 3.512057 3.512057 2.755176 19 O 7.062633 5.420996 2.724401 2.724401 3.312228 16 17 18 19 16 H 0.000000 17 S 2.432494 0.000000 18 O 2.755176 1.445593 0.000000 19 O 3.312228 1.446316 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178982 0.6843974 0.6083038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4463127586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151623838 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 0.000070991 -0.000007907 0.000341577 2 6 0.000070991 0.000007937 0.000341576 3 6 0.000085676 -0.000023690 -0.000084015 4 6 0.000094236 0.000009759 -0.000545240 5 6 0.000094236 -0.000009801 -0.000545240 6 6 0.000085675 0.000023685 -0.000084015 7 6 0.000069830 -0.000046227 0.000657556 8 6 0.000069830 0.000046282 0.000657553 9 1 0.000006837 -0.000002081 -0.000007526 10 1 -0.000001176 -0.000003478 -0.000077565 11 1 -0.000001176 0.000003472 -0.000077565 12 1 0.000006837 0.000002080 -0.000007526 13 1 0.000012580 -0.000033057 0.000094585 14 1 0.000012580 0.000033065 0.000094582 15 1 0.000012736 -0.000042835 0.000073791 16 1 0.000012736 0.000042841 0.000073788 17 16 -0.000220662 0.000000002 0.000097503 18 8 -0.001165305 -0.000000022 -0.000251327 19 8 0.000682549 -0.000000024 -0.000752491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165305 RMS 0.000275419 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 = 0.015181609 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85242 # 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 0.730151 -0.710263 -0.197121 2 6 0 0.730139 0.710260 -0.197179 3 6 0 1.933025 1.409894 -0.151217 4 6 0 3.140461 0.697733 -0.095341 5 6 0 3.140473 -0.697685 -0.095284 6 6 0 1.933050 -1.409871 -0.151103 7 6 0 -0.620873 -1.341916 -0.201530 8 6 0 -0.620897 1.341889 -0.201639 9 1 0 1.938954 2.498244 -0.149899 10 1 0 4.082852 1.242333 -0.048253 11 1 0 4.082874 -1.242263 -0.048153 12 1 0 1.938999 -2.498222 -0.149696 13 1 0 -0.841752 -1.830939 -1.172391 14 1 0 -0.841785 1.830829 -1.172539 15 1 0 -0.695419 2.164202 0.538453 16 1 0 -0.695380 -2.164171 0.538629 17 16 0 -1.736486 -0.000009 0.154524 18 8 0 -2.049194 0.000045 1.565935 19 8 0 -2.821530 -0.000058 -0.801854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793279 2.412505 1.402924 0.000000 5 C 2.412505 2.793279 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819765 2.429598 1.402924 7 C 1.491399 2.456966 3.754648 4.280079 3.817597 8 C 2.456966 1.491399 2.555325 3.817597 4.280079 9 H 3.428988 2.158786 1.088368 2.165279 3.414761 10 H 3.882704 3.397936 2.158804 1.089453 2.157303 11 H 3.397936 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908120 3.414761 2.165279 13 H 2.162856 3.143179 4.386933 4.838620 4.278147 14 H 3.143179 2.162856 2.986613 4.278147 4.838620 15 H 3.291788 2.165020 2.820167 4.155261 4.827638 16 H 2.165020 3.291788 4.489804 4.827638 4.155261 17 S 2.590833 2.590833 3.942920 4.932939 4.932939 18 O 3.367144 3.367144 4.560082 5.493552 5.493552 19 O 3.672129 3.672129 5.001708 6.044121 6.044121 6 7 8 9 10 6 C 0.000000 7 C 2.555325 0.000000 8 C 3.754648 2.683805 0.000000 9 H 3.908120 4.615432 2.809390 0.000000 10 H 3.415613 5.369065 4.707302 2.486754 0.000000 11 H 2.158804 4.707302 5.369065 4.312556 2.484596 12 H 1.088368 2.809390 4.615432 4.996466 4.312556 13 H 2.986613 1.109280 3.325353 5.245917 5.912733 14 H 4.386933 3.325353 1.109280 3.037062 5.085508 15 H 4.489804 3.584131 1.108823 2.743234 4.901626 16 H 2.820167 1.108823 3.584131 5.399250 5.897474 17 S 3.942920 1.781034 1.781034 4.454527 5.953926 18 O 4.560082 2.639108 2.639108 5.009032 6.461491 19 O 5.001708 2.646481 2.646481 5.415604 7.055631 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085508 3.037062 0.000000 14 H 5.912733 5.245917 3.661768 0.000000 15 H 5.897474 5.399250 4.348512 1.749301 0.000000 16 H 4.901626 2.743234 1.749301 4.348511 4.328372 17 S 5.953926 4.454527 2.431781 2.431781 2.432084 18 O 6.461491 5.009033 3.508396 3.508396 2.751726 19 O 7.055631 5.415604 2.721937 2.721937 3.316744 16 17 18 19 16 H 0.000000 17 S 2.432084 0.000000 18 O 2.751726 1.445637 0.000000 19 O 3.316744 1.446367 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188133 0.6836213 0.6075510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4015880993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291519228 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 0.000066783 -0.000008288 0.000322105 2 6 0.000066783 0.000008315 0.000322104 3 6 0.000077383 -0.000023200 -0.000080174 4 6 0.000081518 0.000009637 -0.000515307 5 6 0.000081518 -0.000009677 -0.000515304 6 6 0.000077382 0.000023195 -0.000080174 7 6 0.000065101 -0.000042912 0.000624919 8 6 0.000065100 0.000042964 0.000624916 9 1 0.000006162 -0.000002041 -0.000007167 10 1 -0.000002483 -0.000003455 -0.000073200 11 1 -0.000002483 0.000003449 -0.000073200 12 1 0.000006162 0.000002041 -0.000007167 13 1 0.000012014 -0.000030341 0.000091580 14 1 0.000012013 0.000030350 0.000091578 15 1 0.000012102 -0.000042303 0.000068871 16 1 0.000012101 0.000042308 0.000068867 17 16 -0.000203119 0.000000002 0.000092378 18 8 -0.001096282 -0.000000021 -0.000253271 19 8 0.000662246 -0.000000022 -0.000702355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096282 RMS 0.000260602 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 = 0.016181388 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09673 # 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 0.731165 -0.710203 -0.190897 2 6 0 0.731152 0.710201 -0.190954 3 6 0 1.934419 1.409811 -0.152783 4 6 0 3.142215 0.697749 -0.105295 5 6 0 3.142228 -0.697701 -0.105239 6 6 0 1.934444 -1.409788 -0.152669 7 6 0 -0.619436 -1.342594 -0.189411 8 6 0 -0.619460 1.342568 -0.189519 9 1 0 1.940302 2.498167 -0.151568 10 1 0 4.084916 1.242351 -0.064951 11 1 0 4.084939 -1.242282 -0.064850 12 1 0 1.940347 -2.498145 -0.151366 13 1 0 -0.839892 -1.840447 -1.155956 14 1 0 -0.839926 1.840338 -1.156105 15 1 0 -0.692822 2.158543 0.557807 16 1 0 -0.692783 -2.158510 0.557982 17 16 0 -1.737628 -0.000009 0.155106 18 8 0 -2.065269 0.000045 1.563171 19 8 0 -2.812565 -0.000058 -0.812687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437976 1.392394 0.000000 4 C 2.793353 2.412616 1.402876 0.000000 5 C 2.412616 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437976 2.819599 2.429541 1.402876 7 C 1.491323 2.457246 3.754897 4.280199 3.817472 8 C 2.457246 1.491323 2.555028 3.817472 4.280199 9 H 3.428877 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415562 2.157333 1.089451 12 H 2.158800 3.428877 3.907960 3.414725 2.165235 13 H 2.162640 3.147255 4.389457 4.837717 4.274010 14 H 3.147255 2.162640 2.981442 4.274010 4.837717 15 H 3.289073 2.164726 2.822752 4.157059 4.827563 16 H 2.164726 3.289073 4.487793 4.827563 4.157058 17 S 2.592110 2.592110 3.945417 4.936350 4.936350 18 O 3.376573 3.376573 4.574870 5.512573 5.512573 19 O 3.667281 3.667281 4.995704 6.037114 6.037114 6 7 8 9 10 6 C 0.000000 7 C 2.555028 0.000000 8 C 3.754897 2.685162 0.000000 9 H 3.907960 4.615749 2.808778 0.000000 10 H 3.415562 5.369205 4.707093 2.486755 0.000000 11 H 2.158796 4.707093 5.369205 4.312534 2.484633 12 H 1.088373 2.808778 4.615749 4.996312 4.312534 13 H 2.981442 1.109355 3.333792 5.249938 5.911656 14 H 4.389456 3.333792 1.109355 3.028449 5.079594 15 H 4.487793 3.580738 1.108916 2.748072 4.904490 16 H 2.822752 1.108916 3.580738 5.396410 5.897483 17 S 3.945417 1.780893 1.780893 4.456692 5.957677 18 O 4.574870 2.639063 2.639063 5.022504 6.482197 19 O 4.995704 2.645882 2.645882 5.409986 7.048258 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079594 3.028448 0.000000 14 H 5.911656 5.249938 3.680784 0.000000 15 H 5.897484 5.396410 4.353221 1.749397 0.000000 16 H 4.904490 2.748072 1.749397 4.353221 4.317053 17 S 5.957677 4.456692 2.431465 2.431465 2.431694 18 O 6.482197 5.022504 3.504655 3.504655 2.748359 19 O 7.048258 5.409986 2.719614 2.719614 3.321314 16 17 18 19 16 H 0.000000 17 S 2.431694 0.000000 18 O 2.748359 1.445682 0.000000 19 O 3.321314 1.446414 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196748 0.6828825 0.6068344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3589767433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423806035 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 0.000062719 -0.000008659 0.000303153 2 6 0.000062719 0.000008685 0.000303152 3 6 0.000069563 -0.000022732 -0.000076304 4 6 0.000069685 0.000009514 -0.000485998 5 6 0.000069686 -0.000009552 -0.000485998 6 6 0.000069563 0.000022728 -0.000076305 7 6 0.000060489 -0.000039721 0.000592574 8 6 0.000060489 0.000039771 0.000592573 9 1 0.000005527 -0.000002004 -0.000006807 10 1 -0.000003690 -0.000003433 -0.000068934 11 1 -0.000003690 0.000003427 -0.000068935 12 1 0.000005527 0.000002004 -0.000006807 13 1 0.000011475 -0.000027650 0.000088547 14 1 0.000011475 0.000027656 0.000088545 15 1 0.000011470 -0.000041712 0.000063991 16 1 0.000011470 0.000041718 0.000063989 17 16 -0.000186639 0.000000002 0.000087328 18 8 -0.001028823 -0.000000020 -0.000254159 19 8 0.000640984 -0.000000020 -0.000653604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028823 RMS 0.000246090 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 = 0.017276524 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34104 # 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 0.732160 -0.710145 -0.184693 2 6 0 0.732147 0.710143 -0.184750 3 6 0 1.935738 1.409731 -0.154360 4 6 0 3.143837 0.697764 -0.115236 5 6 0 3.143849 -0.697717 -0.115179 6 6 0 1.935764 -1.409709 -0.154246 7 6 0 -0.618009 -1.343246 -0.177246 8 6 0 -0.618033 1.343221 -0.177355 9 1 0 1.941577 2.498093 -0.153246 10 1 0 4.086799 1.242368 -0.081611 11 1 0 4.086821 -1.242301 -0.081510 12 1 0 1.941622 -2.498071 -0.153044 13 1 0 -0.838067 -1.849941 -1.139358 14 1 0 -0.838100 1.849833 -1.139509 15 1 0 -0.690226 2.152742 0.577202 16 1 0 -0.690187 -2.152708 0.577377 17 16 0 -1.738711 -0.000009 0.155685 18 8 0 -2.081264 0.000045 1.560244 19 8 0 -2.803407 -0.000059 -0.823424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 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 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457516 3.755134 4.280310 3.817347 8 C 2.457516 1.491251 2.554741 3.817347 4.280310 9 H 3.428771 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907806 3.414690 2.165193 13 H 2.162437 3.151330 4.392002 4.836857 4.269921 14 H 3.151330 2.162437 2.976305 4.269921 4.836857 15 H 3.286303 2.164442 2.825409 4.158902 4.827488 16 H 2.164442 3.286303 4.485743 4.827488 4.158902 17 S 2.593329 2.593329 3.947794 4.939591 4.939591 18 O 3.385931 3.385931 4.589487 5.531340 5.531340 19 O 3.662300 3.662300 4.989455 6.029776 6.029776 6 7 8 9 10 6 C 0.000000 7 C 2.554741 0.000000 8 C 3.755134 2.686467 0.000000 9 H 3.907806 4.616053 2.808187 0.000000 10 H 3.415514 5.369335 4.706886 2.486756 0.000000 11 H 2.158787 4.706886 5.369335 4.312513 2.484668 12 H 1.088378 2.808187 4.616053 4.996164 4.312513 13 H 2.976305 1.109426 3.342177 5.253974 5.910627 14 H 4.392002 3.342177 1.109426 3.019861 5.073736 15 H 4.485743 3.577198 1.109005 2.753036 4.907421 16 H 2.825409 1.109005 3.577198 5.393509 5.897490 17 S 3.947794 1.780759 1.780759 4.458752 5.961239 18 O 4.589487 2.639018 2.639018 5.035826 6.502618 19 O 4.989455 2.645310 2.645310 5.404144 7.040515 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073736 3.019861 0.000000 14 H 5.910626 5.253973 3.699774 0.000000 15 H 5.897490 5.393509 4.357741 1.749490 0.000000 16 H 4.907421 2.753036 1.749490 4.357741 4.305450 17 S 5.961239 4.458753 2.431161 2.431161 2.431324 18 O 6.502619 5.035826 3.500834 3.500834 2.745080 19 O 7.040515 5.404144 2.717433 2.717433 3.325935 16 17 18 19 16 H 0.000000 17 S 2.431324 0.000000 18 O 2.745080 1.445727 0.000000 19 O 3.325935 1.446456 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204840 0.6821808 0.6061538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3184778135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548626391 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 0.000058809 -0.000009041 0.000284697 2 6 0.000058809 0.000009065 0.000284696 3 6 0.000062188 -0.000022288 -0.000072414 4 6 0.000058721 0.000009371 -0.000457296 5 6 0.000058721 -0.000009407 -0.000457291 6 6 0.000062187 0.000022283 -0.000072414 7 6 0.000055993 -0.000036651 0.000560523 8 6 0.000055992 0.000036697 0.000560519 9 1 0.000004932 -0.000001969 -0.000006448 10 1 -0.000004802 -0.000003411 -0.000064768 11 1 -0.000004802 0.000003406 -0.000064767 12 1 0.000004932 0.000001968 -0.000006447 13 1 0.000010963 -0.000024984 0.000085485 14 1 0.000010962 0.000024993 0.000085484 15 1 0.000010845 -0.000041064 0.000059157 16 1 0.000010843 0.000041068 0.000059152 17 16 -0.000171188 0.000000002 0.000082352 18 8 -0.000962905 -0.000000019 -0.000254016 19 8 0.000618798 -0.000000019 -0.000606205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962905 RMS 0.000231870 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 = 0.018488371 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58535 # 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 0.733135 -0.710090 -0.178509 2 6 0 0.733123 0.710089 -0.178566 3 6 0 1.936984 1.409655 -0.155946 4 6 0 3.145324 0.697778 -0.125161 5 6 0 3.145337 -0.697732 -0.125105 6 6 0 1.937009 -1.409633 -0.155832 7 6 0 -0.616591 -1.343871 -0.165038 8 6 0 -0.616616 1.343846 -0.165147 9 1 0 1.942778 2.498023 -0.154933 10 1 0 4.088499 1.242384 -0.098233 11 1 0 4.088521 -1.242318 -0.098133 12 1 0 1.942823 -2.498000 -0.154731 13 1 0 -0.836276 -1.859417 -1.122601 14 1 0 -0.836309 1.859311 -1.122752 15 1 0 -0.687632 2.146800 0.596631 16 1 0 -0.687594 -2.146764 0.596805 17 16 0 -1.739735 -0.000009 0.156263 18 8 0 -2.097176 0.000044 1.557154 19 8 0 -2.794059 -0.000059 -0.834063 --------------------------------------------------------------------- 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 2.412824 1.402784 0.000000 5 C 2.412824 2.793492 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819288 2.429434 1.402784 7 C 1.491181 2.457775 3.755361 4.280413 3.817223 8 C 2.457775 1.491181 2.554464 3.817223 4.280413 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157389 11 H 3.398285 3.882919 3.415468 2.157389 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.162247 3.155404 4.394567 4.836039 4.265882 14 H 3.155404 2.162247 2.971205 4.265882 4.836039 15 H 3.283480 2.164166 2.828138 4.160794 4.827413 16 H 2.164166 3.283480 4.483655 4.827413 4.160794 17 S 2.594489 2.594489 3.950049 4.942662 4.942662 18 O 3.395214 3.395214 4.603929 5.549849 5.549849 19 O 3.657184 3.657184 4.982961 6.022109 6.022109 6 7 8 9 10 6 C 0.000000 7 C 2.554464 0.000000 8 C 3.755361 2.687717 0.000000 9 H 3.907660 4.616343 2.807619 0.000000 10 H 3.415468 5.369455 4.706684 2.486757 0.000000 11 H 2.158779 4.706684 5.369455 4.312492 2.484702 12 H 1.088383 2.807619 4.616343 4.996023 4.312492 13 H 2.971205 1.109493 3.350502 5.258023 5.909645 14 H 4.394567 3.350502 1.109493 3.011304 5.067936 15 H 4.483655 3.573509 1.109091 2.758127 4.910421 16 H 2.828138 1.109091 3.573509 5.390548 5.897496 17 S 3.950049 1.780632 1.780632 4.460707 5.964614 18 O 4.603929 2.638974 2.638974 5.048997 6.522752 19 O 4.982961 2.644766 2.644766 5.398079 7.032405 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067936 3.011304 0.000000 14 H 5.909645 5.258023 3.718728 0.000000 15 H 5.897496 5.390548 4.362067 1.749580 0.000000 16 H 4.910421 2.758127 1.749580 4.362067 4.293564 17 S 5.964614 4.460707 2.430870 2.430870 2.430974 18 O 6.522752 5.048997 3.496935 3.496935 2.741893 19 O 7.032405 5.398079 2.715397 2.715397 3.330604 16 17 18 19 16 H 0.000000 17 S 2.430974 0.000000 18 O 2.741893 1.445774 0.000000 19 O 3.330604 1.446494 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212425 0.6815163 0.6055090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2800906198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666116889 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 0.000055019 -0.000009357 0.000266717 2 6 0.000055019 0.000009381 0.000266714 3 6 0.000055321 -0.000021867 -0.000068499 4 6 0.000048559 0.000009281 -0.000429175 5 6 0.000048559 -0.000009315 -0.000429181 6 6 0.000055321 0.000021862 -0.000068504 7 6 0.000051620 -0.000033726 0.000528754 8 6 0.000051620 0.000033771 0.000528753 9 1 0.000004376 -0.000001935 -0.000006086 10 1 -0.000005822 -0.000003391 -0.000060689 11 1 -0.000005821 0.000003386 -0.000060693 12 1 0.000004376 0.000001935 -0.000006089 13 1 0.000010475 -0.000022348 0.000082393 14 1 0.000010475 0.000022351 0.000082389 15 1 0.000010221 -0.000040354 0.000054365 16 1 0.000010221 0.000040361 0.000054366 17 16 -0.000156738 0.000000002 0.000077463 18 8 -0.000898500 -0.000000019 -0.000252835 19 8 0.000595698 -0.000000017 -0.000560163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898500 RMS 0.000217933 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 = 0.019816233 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82966 # 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 0.734091 -0.710037 -0.172344 2 6 0 0.734078 0.710036 -0.172401 3 6 0 1.938155 1.409583 -0.157542 4 6 0 3.146679 0.697792 -0.135073 5 6 0 3.146691 -0.697747 -0.135016 6 6 0 1.938180 -1.409561 -0.157428 7 6 0 -0.615184 -1.344467 -0.152790 8 6 0 -0.615208 1.344444 -0.152899 9 1 0 1.943906 2.497955 -0.156627 10 1 0 4.090019 1.242399 -0.114820 11 1 0 4.090041 -1.242335 -0.114719 12 1 0 1.943951 -2.497933 -0.156425 13 1 0 -0.834517 -1.868870 -1.105686 14 1 0 -0.834550 1.868765 -1.105838 15 1 0 -0.685043 2.140717 0.616087 16 1 0 -0.685004 -2.140679 0.616261 17 16 0 -1.740700 -0.000009 0.156837 18 8 0 -2.113002 0.000044 1.553902 19 8 0 -2.784521 -0.000059 -0.844602 --------------------------------------------------------------------- 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 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437781 2.819144 2.429384 1.402741 7 C 1.491115 2.458023 3.755576 4.280508 3.817102 8 C 2.458023 1.491115 2.554198 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907521 3.414626 2.165113 13 H 2.162071 3.159473 4.397151 4.835263 4.261895 14 H 3.159472 2.162071 2.966143 4.261895 4.835262 15 H 3.280604 2.163900 2.830941 4.162735 4.827341 16 H 2.163900 3.280603 4.481528 4.827341 4.162735 17 S 2.595590 2.595590 3.952184 4.945565 4.945565 18 O 3.404420 3.404420 4.618193 5.568099 5.568099 19 O 3.651934 3.651934 4.976224 6.014113 6.014113 6 7 8 9 10 6 C 0.000000 7 C 2.554198 0.000000 8 C 3.755576 2.688911 0.000000 9 H 3.907521 4.616618 2.807074 0.000000 10 H 3.415423 5.369567 4.706487 2.486759 0.000000 11 H 2.158771 4.706487 5.369567 4.312473 2.484733 12 H 1.088388 2.807074 4.616618 4.995889 4.312473 13 H 2.966143 1.109557 3.358762 5.262082 5.908710 14 H 4.397151 3.358762 1.109557 3.002782 5.062196 15 H 4.481528 3.569672 1.109174 2.763345 4.913493 16 H 2.830941 1.109174 3.569672 5.387527 5.897503 17 S 3.952184 1.780512 1.780512 4.462556 5.967801 18 O 4.618194 2.638933 2.638933 5.062012 6.542594 19 O 4.976224 2.644250 2.644250 5.391790 7.023929 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062196 3.002782 0.000000 14 H 5.908710 5.262082 3.737635 0.000000 15 H 5.897503 5.387528 4.366192 1.749667 0.000000 16 H 4.913493 2.763345 1.749667 4.366192 4.281396 17 S 5.967801 4.462556 2.430591 2.430591 2.430644 18 O 6.542594 5.062013 3.492960 3.492960 2.738803 19 O 7.023929 5.391790 2.713510 2.713510 3.335317 16 17 18 19 16 H 0.000000 17 S 2.430644 0.000000 18 O 2.738803 1.445821 0.000000 19 O 3.335317 1.446528 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219514 0.6808888 0.6049001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2438132637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776408359 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 0.000051377 -0.000009673 0.000249183 2 6 0.000051377 0.000009692 0.000249186 3 6 0.000048892 -0.000021464 -0.000064582 4 6 0.000039208 0.000009178 -0.000401627 5 6 0.000039208 -0.000009210 -0.000401610 6 6 0.000048891 0.000021460 -0.000064576 7 6 0.000047360 -0.000030939 0.000497270 8 6 0.000047359 0.000030978 0.000497268 9 1 0.000003857 -0.000001903 -0.000005733 10 1 -0.000006751 -0.000003372 -0.000056707 11 1 -0.000006752 0.000003368 -0.000056702 12 1 0.000003857 0.000001903 -0.000005727 13 1 0.000010012 -0.000019735 0.000079266 14 1 0.000010010 0.000019750 0.000079267 15 1 0.000009605 -0.000039590 0.000049631 16 1 0.000009602 0.000039590 0.000049620 17 16 -0.000143249 0.000000002 0.000072647 18 8 -0.000835578 -0.000000020 -0.000250653 19 8 0.000571717 -0.000000014 -0.000515423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835578 RMS 0.000204264 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 = 0.021290385 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07397 # 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 0.735026 -0.709987 -0.166196 2 6 0 0.735013 0.709986 -0.166253 3 6 0 1.939251 1.409515 -0.159147 4 6 0 3.147900 0.697806 -0.144970 5 6 0 3.147913 -0.697761 -0.144913 6 6 0 1.939276 -1.409493 -0.159032 7 6 0 -0.613786 -1.345034 -0.140503 8 6 0 -0.613810 1.345011 -0.140612 9 1 0 1.944959 2.497892 -0.158328 10 1 0 4.091358 1.242413 -0.131371 11 1 0 4.091380 -1.242350 -0.131270 12 1 0 1.945004 -2.497870 -0.158126 13 1 0 -0.832789 -1.878294 -1.088617 14 1 0 -0.832823 1.878191 -1.088769 15 1 0 -0.682459 2.134493 0.635565 16 1 0 -0.682420 -2.134454 0.635738 17 16 0 -1.741606 -0.000009 0.157409 18 8 0 -2.128739 0.000044 1.550486 19 8 0 -2.774794 -0.000060 -0.855038 --------------------------------------------------------------------- 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 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458258 3.755780 4.280596 3.816984 8 C 2.458258 1.491053 2.553943 3.816984 4.280596 9 H 3.428482 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 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165076 13 H 2.161908 3.163535 4.399751 4.834527 4.257960 14 H 3.163535 2.161908 2.961123 4.257960 4.834527 15 H 3.277674 2.163644 2.833817 4.164727 4.827272 16 H 2.163644 3.277674 4.479365 4.827272 4.164728 17 S 2.596631 2.596631 3.954197 4.948298 4.948298 18 O 3.413545 3.413545 4.632278 5.586087 5.586087 19 O 3.646551 3.646551 4.969244 6.005791 6.005791 6 7 8 9 10 6 C 0.000000 7 C 2.553943 0.000000 8 C 3.755780 2.690045 0.000000 9 H 3.907389 4.616879 2.806555 0.000000 10 H 3.415381 5.369669 4.706296 2.486761 0.000000 11 H 2.158763 4.706296 5.369669 4.312454 2.484763 12 H 1.088392 2.806555 4.616879 4.995762 4.312454 13 H 2.961123 1.109616 3.366952 5.266149 5.907822 14 H 4.399751 3.366952 1.109616 2.994299 5.056519 15 H 4.479365 3.565684 1.109254 2.768691 4.916637 16 H 2.833817 1.109254 3.565684 5.384449 5.897512 17 S 3.954197 1.780399 1.780399 4.464299 5.970802 18 O 4.632277 2.638894 2.638894 5.074871 6.562144 19 O 4.969244 2.643761 2.643761 5.385280 7.015089 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056519 2.994299 0.000000 14 H 5.907822 5.266150 3.756485 0.000000 15 H 5.897511 5.384449 4.370110 1.749751 0.000000 16 H 4.916637 2.768691 1.749751 4.370110 4.268946 17 S 5.970802 4.464299 2.430326 2.430326 2.430334 18 O 6.562144 5.074871 3.488911 3.488911 2.735814 19 O 7.015089 5.385280 2.711772 2.711772 3.340072 16 17 18 19 16 H 0.000000 17 S 2.430334 0.000000 18 O 2.735814 1.445868 0.000000 19 O 3.340072 1.446557 2.490770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226121 0.6802981 0.6043270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2096445220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879625638 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047888 -0.000009987 0.000232079 2 6 0.000047888 0.000010009 0.000232066 3 6 0.000042883 -0.000021089 -0.000060634 4 6 0.000030644 0.000009065 -0.000374592 5 6 0.000030644 -0.000009096 -0.000374608 6 6 0.000042884 0.000021085 -0.000060640 7 6 0.000043208 -0.000028280 0.000466058 8 6 0.000043208 0.000028322 0.000466056 9 1 0.000003374 -0.000001873 -0.000005368 10 1 -0.000007598 -0.000003353 -0.000052798 11 1 -0.000007597 0.000003347 -0.000052805 12 1 0.000003375 0.000001873 -0.000005376 13 1 0.000009567 -0.000017172 0.000076115 14 1 0.000009569 0.000017168 0.000076113 15 1 0.000008991 -0.000038760 0.000044932 16 1 0.000008993 0.000038767 0.000044938 17 16 -0.000130707 0.000000001 0.000067910 18 8 -0.000774102 -0.000000014 -0.000247484 19 8 0.000546890 -0.000000016 -0.000471961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774102 RMS 0.000190855 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 = 0.022938144 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31828 # 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 0.735940 -0.709939 -0.160065 2 6 0 0.735927 0.709939 -0.160122 3 6 0 1.940271 1.409450 -0.160758 4 6 0 3.148989 0.697818 -0.154852 5 6 0 3.149002 -0.697774 -0.154796 6 6 0 1.940297 -1.409428 -0.160644 7 6 0 -0.612399 -1.345571 -0.128179 8 6 0 -0.612424 1.345549 -0.128288 9 1 0 1.945939 2.497832 -0.160034 10 1 0 4.092518 1.242426 -0.147887 11 1 0 4.092540 -1.242365 -0.147787 12 1 0 1.945984 -2.497810 -0.159833 13 1 0 -0.831093 -1.887685 -1.071396 14 1 0 -0.831127 1.887582 -1.071549 15 1 0 -0.679882 2.128129 0.655058 16 1 0 -0.679843 -2.128088 0.655231 17 16 0 -1.742453 -0.000009 0.157978 18 8 0 -2.144385 0.000044 1.546907 19 8 0 -2.764881 -0.000060 -0.865371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818879 2.429292 1.402660 7 C 1.490994 2.458481 3.755972 4.280677 3.816869 8 C 2.458481 1.490994 2.553701 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.161759 3.167589 4.402365 4.833832 4.254080 14 H 3.167589 2.161758 2.956146 4.254080 4.833832 15 H 3.274692 2.163399 2.836768 4.166773 4.827208 16 H 2.163399 3.274692 4.477166 4.827208 4.166773 17 S 2.597611 2.597611 3.956088 4.950862 4.950862 18 O 3.422587 3.422587 4.646178 5.603810 5.603810 19 O 3.641034 3.641034 4.962021 5.997144 5.997144 6 7 8 9 10 6 C 0.000000 7 C 2.553701 0.000000 8 C 3.755972 2.691120 0.000000 9 H 3.907265 4.617126 2.806062 0.000000 10 H 3.415341 5.369763 4.706112 2.486763 0.000000 11 H 2.158756 4.706112 5.369763 4.312437 2.484791 12 H 1.088397 2.806062 4.617126 4.995642 4.312437 13 H 2.956145 1.109672 3.375066 5.270222 5.906979 14 H 4.402365 3.375065 1.109672 2.985859 5.050906 15 H 4.477166 3.561545 1.109330 2.774165 4.919856 16 H 2.836769 1.109330 3.561545 5.381312 5.897524 17 S 3.956088 1.780293 1.780293 4.465935 5.973616 18 O 4.646178 2.638858 2.638858 5.087568 6.581398 19 O 4.962021 2.643298 2.643298 5.378549 7.005888 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050906 2.985859 0.000000 14 H 5.906979 5.270222 3.775267 0.000000 15 H 5.897524 5.381313 4.373816 1.749831 0.000000 16 H 4.919856 2.774165 1.749831 4.373816 4.256217 17 S 5.973616 4.465936 2.430073 2.430073 2.430045 18 O 6.581398 5.087568 3.484790 3.484790 2.732931 19 O 7.005888 5.378549 2.710186 2.710186 3.344863 16 17 18 19 16 H 0.000000 17 S 2.430045 0.000000 18 O 2.732931 1.445916 0.000000 19 O 3.344863 1.446582 2.490803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232259 0.6797443 0.6037895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1775841747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975887391 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=4.35D-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= 29 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 0.000044506 -0.000010229 0.000215356 2 6 0.000044506 0.000010244 0.000215375 3 6 0.000037383 -0.000020736 -0.000056702 4 6 0.000022793 0.000009022 -0.000348098 5 6 0.000022794 -0.000009049 -0.000348078 6 6 0.000037381 0.000020731 -0.000056694 7 6 0.000039168 -0.000025781 0.000435112 8 6 0.000039166 0.000025813 0.000435109 9 1 0.000002929 -0.000001845 -0.000005020 10 1 -0.000008359 -0.000003335 -0.000048985 11 1 -0.000008361 0.000003332 -0.000048976 12 1 0.000002928 0.000001845 -0.000005013 13 1 0.000009146 -0.000014625 0.000072929 14 1 0.000009144 0.000014641 0.000072928 15 1 0.000008387 -0.000037877 0.000040302 16 1 0.000008385 0.000037878 0.000040290 17 16 -0.000119039 0.000000004 0.000063288 18 8 -0.000714042 -0.000000023 -0.000243341 19 8 0.000521185 -0.000000010 -0.000429783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714042 RMS 0.000177690 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 = 0.024789980 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56260 # 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 0.736833 -0.709894 -0.153949 2 6 0 0.736821 0.709895 -0.154007 3 6 0 1.941216 1.409390 -0.162376 4 6 0 3.149946 0.697831 -0.164720 5 6 0 3.149958 -0.697787 -0.164663 6 6 0 1.941241 -1.409368 -0.162262 7 6 0 -0.611023 -1.346076 -0.115821 8 6 0 -0.611047 1.346056 -0.115930 9 1 0 1.946844 2.497776 -0.161747 10 1 0 4.093498 1.242438 -0.164371 11 1 0 4.093521 -1.242378 -0.164270 12 1 0 1.946889 -2.497754 -0.161543 13 1 0 -0.829426 -1.897035 -1.054027 14 1 0 -0.829460 1.896936 -1.054180 15 1 0 -0.677313 2.121626 0.674559 16 1 0 -0.677275 -2.121583 0.674731 17 16 0 -1.743242 -0.000009 0.158544 18 8 0 -2.159937 0.000043 1.543165 19 8 0 -2.754782 -0.000060 -0.875597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756153 4.280751 3.816758 8 C 2.458690 1.490939 2.553472 3.816758 4.280751 9 H 3.428314 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 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414544 2.165009 13 H 2.161622 3.171632 4.404991 4.833176 4.250254 14 H 3.171633 2.161622 2.951214 4.250254 4.833177 15 H 3.271657 2.163164 2.839795 4.168872 4.827151 16 H 2.163164 3.271658 4.474932 4.827151 4.168872 17 S 2.598531 2.598531 3.957856 4.953258 4.953258 18 O 3.431543 3.431543 4.659891 5.621266 5.621266 19 O 3.635385 3.635385 4.954557 5.988173 5.988173 6 7 8 9 10 6 C 0.000000 7 C 2.553472 0.000000 8 C 3.756153 2.692132 0.000000 9 H 3.907148 4.617358 2.805596 0.000000 10 H 3.415303 5.369850 4.705936 2.486765 0.000000 11 H 2.158749 4.705936 5.369850 4.312421 2.484817 12 H 1.088401 2.805596 4.617358 4.995529 4.312421 13 H 2.951214 1.109723 3.383099 5.274297 5.906180 14 H 4.404991 3.383099 1.109723 2.977468 5.045359 15 H 4.474932 3.557253 1.109402 2.779766 4.923151 16 H 2.839795 1.109402 3.557253 5.378120 5.897543 17 S 3.957856 1.780194 1.780194 4.467466 5.976243 18 O 4.659891 2.638827 2.638827 5.100102 6.600355 19 O 4.954557 2.642862 2.642862 5.371598 6.996327 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045359 2.977468 0.000000 14 H 5.906181 5.274297 3.793971 0.000000 15 H 5.897543 5.378120 4.377304 1.749907 0.000000 16 H 4.923151 2.779766 1.749907 4.377304 4.243209 17 S 5.976243 4.467466 2.429834 2.429835 2.429776 18 O 6.600354 5.100102 3.480599 3.480599 2.730158 19 O 6.996327 5.371598 2.708754 2.708754 3.349689 16 17 18 19 16 H 0.000000 17 S 2.429776 0.000000 18 O 2.730158 1.445964 0.000000 19 O 3.349689 1.446604 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237939 0.6792272 0.6032875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1476286490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065305867 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=1.31D-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 0.000041287 -0.000010482 0.000199043 2 6 0.000041288 0.000010502 0.000199026 3 6 0.000032265 -0.000020405 -0.000052754 4 6 0.000015696 0.000008949 -0.000322051 5 6 0.000015696 -0.000008975 -0.000322070 6 6 0.000032268 0.000020402 -0.000052758 7 6 0.000035217 -0.000023407 0.000404418 8 6 0.000035217 0.000023444 0.000404416 9 1 0.000002515 -0.000001819 -0.000004659 10 1 -0.000009045 -0.000003320 -0.000045231 11 1 -0.000009043 0.000003315 -0.000045240 12 1 0.000002516 0.000001818 -0.000004667 13 1 0.000008742 -0.000012136 0.000069714 14 1 0.000008743 0.000012132 0.000069713 15 1 0.000007788 -0.000036931 0.000035706 16 1 0.000007789 0.000036936 0.000035711 17 16 -0.000108293 -0.000000003 0.000058770 18 8 -0.000655341 -0.000000009 -0.000238302 19 8 0.000494694 -0.000000012 -0.000388787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655341 RMS 0.000164762 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 = 0.026899721 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80691 # 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 0.737705 -0.709853 -0.147848 2 6 0 0.737692 0.709854 -0.147906 3 6 0 1.942085 1.409333 -0.164000 4 6 0 3.150770 0.697842 -0.174574 5 6 0 3.150782 -0.697799 -0.174517 6 6 0 1.942110 -1.409312 -0.163886 7 6 0 -0.609658 -1.346550 -0.103431 8 6 0 -0.609682 1.346530 -0.103540 9 1 0 1.947675 2.497723 -0.163462 10 1 0 4.094301 1.242450 -0.180822 11 1 0 4.094323 -1.242391 -0.180722 12 1 0 1.947720 -2.497701 -0.163260 13 1 0 -0.827788 -1.906343 -1.036512 14 1 0 -0.827822 1.906244 -1.036667 15 1 0 -0.674755 2.114985 0.694062 16 1 0 -0.674716 -2.114940 0.694234 17 16 0 -1.743971 -0.000009 0.159106 18 8 0 -2.175392 0.000043 1.539260 19 8 0 -2.744500 -0.000061 -0.885716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419706 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793779 2.413255 1.402587 0.000000 5 C 2.413255 2.793779 2.429211 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429211 1.402587 7 C 1.490887 2.458887 3.756322 4.280819 3.816653 8 C 2.458887 1.490887 2.553256 3.816653 4.280819 9 H 3.428238 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 3.428238 3.907039 3.414521 2.164978 13 H 2.161500 3.175663 4.407628 4.832560 4.246485 14 H 3.175663 2.161500 2.946329 4.246485 4.832560 15 H 3.268572 2.162940 2.842897 4.171026 4.827102 16 H 2.162940 3.268572 4.472664 4.827102 4.171026 17 S 2.599388 2.599388 3.959502 4.955485 4.955485 18 O 3.440410 3.440410 4.673415 5.638453 5.638453 19 O 3.629602 3.629602 4.946853 5.978880 5.978880 6 7 8 9 10 6 C 0.000000 7 C 2.553256 0.000000 8 C 3.756322 2.693080 0.000000 9 H 3.907039 4.617574 2.805158 0.000000 10 H 3.415267 5.369929 4.705769 2.486768 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805158 4.617574 4.995424 4.312406 13 H 2.946329 1.109771 3.391046 5.278372 5.905427 14 H 4.407628 3.391046 1.109771 2.969128 5.039880 15 H 4.472664 3.552809 1.109471 2.785494 4.926523 16 H 2.842897 1.109471 3.552809 5.374872 5.897569 17 S 3.959502 1.780102 1.780102 4.468889 5.978685 18 O 4.673415 2.638800 2.638800 5.112470 6.619011 19 O 4.946852 2.642453 2.642453 5.364428 6.986409 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039880 2.969128 0.000000 14 H 5.905426 5.278372 3.812587 0.000000 15 H 5.897569 5.374872 4.380569 1.749979 0.000000 16 H 4.926523 2.785494 1.749979 4.380569 4.229925 17 S 5.978685 4.468889 2.429610 2.429610 2.429527 18 O 6.619011 5.112470 3.476341 3.476341 2.727499 19 O 6.986409 5.364428 2.707478 2.707478 3.354544 16 17 18 19 16 H 0.000000 17 S 2.429527 0.000000 18 O 2.727499 1.446011 0.000000 19 O 3.354544 1.446621 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243171 0.6787466 0.6028211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1197777927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147986769 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 0.000038201 -0.000010702 0.000183044 2 6 0.000038200 0.000010714 0.000183053 3 6 0.000027583 -0.000020096 -0.000048824 4 6 0.000009301 0.000008900 -0.000296498 5 6 0.000009301 -0.000008924 -0.000296476 6 6 0.000027580 0.000020093 -0.000048827 7 6 0.000031385 -0.000021200 0.000373980 8 6 0.000031384 0.000021228 0.000373979 9 1 0.000002138 -0.000001794 -0.000004310 10 1 -0.000009648 -0.000003304 -0.000041565 11 1 -0.000009650 0.000003301 -0.000041558 12 1 0.000002137 0.000001794 -0.000004303 13 1 0.000008359 -0.000009663 0.000066462 14 1 0.000008358 0.000009678 0.000066460 15 1 0.000007193 -0.000035929 0.000031180 16 1 0.000007192 0.000035930 0.000031169 17 16 -0.000098452 0.000000008 0.000054284 18 8 -0.000597978 -0.000000023 -0.000232292 19 8 0.000467417 -0.000000010 -0.000348959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597978 RMS 0.000152058 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 = 0.029314999 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05122 # 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 0.738555 -0.709814 -0.141760 2 6 0 0.738543 0.709815 -0.141818 3 6 0 1.942878 1.409281 -0.165629 4 6 0 3.151462 0.697853 -0.184413 5 6 0 3.151474 -0.697811 -0.184357 6 6 0 1.942903 -1.409259 -0.165514 7 6 0 -0.608304 -1.346991 -0.091010 8 6 0 -0.608328 1.346972 -0.091119 9 1 0 1.948432 2.497674 -0.165181 10 1 0 4.094925 1.242460 -0.197242 11 1 0 4.094948 -1.242403 -0.197140 12 1 0 1.948477 -2.497653 -0.164978 13 1 0 -0.826178 -1.915600 -1.018857 14 1 0 -0.826213 1.915503 -1.019012 15 1 0 -0.672208 2.108207 0.713562 16 1 0 -0.672170 -2.108161 0.713732 17 16 0 -1.744642 -0.000009 0.159665 18 8 0 -2.190748 0.000042 1.535192 19 8 0 -2.734037 -0.000061 -0.895726 --------------------------------------------------------------------- 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 2.793825 2.413325 1.402554 0.000000 5 C 2.413325 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816553 8 C 2.459070 1.490839 2.553054 3.816553 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906937 3.414499 2.164950 13 H 2.161391 3.179679 4.410273 4.831982 4.242773 14 H 3.179679 2.161391 2.941494 4.242773 4.831982 15 H 3.265435 2.162727 2.846075 4.173237 4.827063 16 H 2.162727 3.265435 4.470363 4.827063 4.173237 17 S 2.600183 2.600183 3.961025 4.957543 4.957543 18 O 3.449185 3.449185 4.686748 5.655367 5.655367 19 O 3.623687 3.623687 4.938908 5.969266 5.969266 6 7 8 9 10 6 C 0.000000 7 C 2.553054 0.000000 8 C 3.756478 2.693963 0.000000 9 H 3.906937 4.617775 2.804750 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 2.804750 4.617775 4.995327 4.312392 13 H 2.941494 1.109814 3.398902 5.282444 5.904715 14 H 4.410273 3.398903 1.109814 2.960845 5.034471 15 H 4.470363 3.548212 1.109536 2.791348 4.929973 16 H 2.846075 1.109536 3.548212 5.371570 5.897604 17 S 3.961025 1.780017 1.780017 4.470206 5.980942 18 O 4.686747 2.638780 2.638780 5.124670 6.637365 19 O 4.938908 2.642069 2.642069 5.357041 6.976135 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034471 2.960845 0.000000 14 H 5.904715 5.282445 3.831104 0.000000 15 H 5.897604 5.371569 4.383607 1.750047 0.000000 16 H 4.929973 2.791348 1.750047 4.383607 4.216368 17 S 5.980942 4.470206 2.429399 2.429399 2.429299 18 O 6.637365 5.124669 3.472017 3.472017 2.724958 19 O 6.976135 5.357041 2.706359 2.706359 3.359425 16 17 18 19 16 H 0.000000 17 S 2.429299 0.000000 18 O 2.724958 1.446058 0.000000 19 O 3.359425 1.446634 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247967 0.6783027 0.6023901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940297860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224029078 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 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 0.000035291 -0.000010965 0.000167389 2 6 0.000035291 0.000010981 0.000167378 3 6 0.000023230 -0.000019812 -0.000044890 4 6 0.000003634 0.000008791 -0.000271334 5 6 0.000003634 -0.000008812 -0.000271355 6 6 0.000023232 0.000019809 -0.000044891 7 6 0.000027637 -0.000019125 0.000343775 8 6 0.000027637 0.000019155 0.000343772 9 1 0.000001793 -0.000001771 -0.000003950 10 1 -0.000010181 -0.000003289 -0.000037954 11 1 -0.000010179 0.000003285 -0.000037962 12 1 0.000001793 0.000001771 -0.000003956 13 1 0.000007991 -0.000007252 0.000063176 14 1 0.000007992 0.000007249 0.000063176 15 1 0.000006605 -0.000034863 0.000026692 16 1 0.000006605 0.000034867 0.000026697 17 16 -0.000089440 -0.000000008 0.000049878 18 8 -0.000541907 -0.000000005 -0.000225363 19 8 0.000439341 -0.000000006 -0.000310277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541907 RMS 0.000139565 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 = 0.032111948 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 = 19.29553 # 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 0.739383 -0.709777 -0.135685 2 6 0 0.739371 0.709780 -0.135742 3 6 0 1.943594 1.409232 -0.167260 4 6 0 3.152022 0.697863 -0.194239 5 6 0 3.152034 -0.697822 -0.194182 6 6 0 1.943620 -1.409211 -0.167146 7 6 0 -0.606961 -1.347398 -0.078561 8 6 0 -0.606986 1.347381 -0.078671 9 1 0 1.949114 2.497629 -0.166902 10 1 0 4.095373 1.242470 -0.213630 11 1 0 4.095395 -1.242414 -0.213530 12 1 0 1.949159 -2.497608 -0.166700 13 1 0 -0.824596 -1.924805 -1.001063 14 1 0 -0.824630 1.924708 -1.001220 15 1 0 -0.669674 2.101294 0.733050 16 1 0 -0.669636 -2.101246 0.733220 17 16 0 -1.745254 -0.000009 0.160220 18 8 0 -2.206001 0.000042 1.530961 19 8 0 -2.723392 -0.000061 -0.905624 --------------------------------------------------------------------- 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 2.413389 1.402523 0.000000 5 C 2.413389 2.793869 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490794 2.459240 3.756623 4.280937 3.816460 8 C 2.459240 1.490794 2.552867 3.816460 4.280937 9 H 3.428101 2.158901 1.088411 2.164924 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 2.164924 13 H 2.161296 3.183678 4.412925 4.831442 4.239119 14 H 3.183678 2.161296 2.936711 4.239119 4.831442 15 H 3.262248 2.162526 2.849329 4.175505 4.827034 16 H 2.162526 3.262248 4.468031 4.827034 4.175505 17 S 2.600914 2.600914 3.962425 4.959433 4.959433 18 O 3.457867 3.457867 4.699884 5.672008 5.672008 19 O 3.617640 3.617640 4.930726 5.959334 5.959334 6 7 8 9 10 6 C 0.000000 7 C 2.552867 0.000000 8 C 3.756623 2.694779 0.000000 9 H 3.906844 4.617960 2.804372 0.000000 10 H 3.415203 5.370066 4.705464 2.486772 0.000000 11 H 2.158729 4.705464 5.370066 4.312379 2.484883 12 H 1.088411 2.804372 4.617960 4.995237 4.312379 13 H 2.936711 1.109852 3.406664 5.286512 5.904046 14 H 4.412924 3.406664 1.109852 2.952622 5.029132 15 H 4.468031 3.543462 1.109597 2.797328 4.933503 16 H 2.849329 1.109597 3.543462 5.368214 5.897650 17 S 3.962425 1.779939 1.779939 4.471416 5.983013 18 O 4.699885 2.638766 2.638766 5.136697 6.655414 19 O 4.930726 2.641710 2.641710 5.349438 6.965508 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029132 2.952622 0.000000 14 H 5.904046 5.286512 3.849513 0.000000 15 H 5.897650 5.368215 4.386413 1.750110 0.000000 16 H 4.933503 2.797328 1.750110 4.386413 4.202540 17 S 5.983013 4.471416 2.429203 2.429203 2.429091 18 O 6.655414 5.136697 3.467631 3.467631 2.722540 19 O 6.965507 5.349437 2.705397 2.705397 3.364328 16 17 18 19 16 H 0.000000 17 S 2.429091 0.000000 18 O 2.722540 1.446105 0.000000 19 O 3.364329 1.446644 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252335 0.6778951 0.6019944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0703817279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293524843 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 0.000032508 -0.000011189 0.000152024 2 6 0.000032507 0.000011199 0.000152032 3 6 0.000019309 -0.000019549 -0.000040979 4 6 -0.000001373 0.000008712 -0.000246618 5 6 -0.000001373 -0.000008733 -0.000246598 6 6 0.000019307 0.000019546 -0.000040981 7 6 0.000023986 -0.000017208 0.000313783 8 6 0.000023985 0.000017232 0.000313783 9 1 0.000001481 -0.000001751 -0.000003600 10 1 -0.000010638 -0.000003275 -0.000034414 11 1 -0.000010640 0.000003273 -0.000034407 12 1 0.000001480 0.000001751 -0.000003596 13 1 0.000007640 -0.000004864 0.000059857 14 1 0.000007640 0.000004878 0.000059855 15 1 0.000006024 -0.000033743 0.000022273 16 1 0.000006023 0.000033744 0.000022264 17 16 -0.000081304 0.000000012 0.000045611 18 8 -0.000487058 -0.000000023 -0.000217598 19 8 0.000410498 -0.000000010 -0.000272690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487058 RMS 0.000127277 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 = 0.035396325 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 = 19.53985 # 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 0.740189 -0.709744 -0.129620 2 6 0 0.740177 0.709747 -0.129678 3 6 0 1.944234 1.409188 -0.168895 4 6 0 3.152450 0.697872 -0.204050 5 6 0 3.152462 -0.697832 -0.203993 6 6 0 1.944259 -1.409167 -0.168781 7 6 0 -0.605631 -1.347772 -0.066087 8 6 0 -0.605655 1.347755 -0.066196 9 1 0 1.949721 2.497588 -0.168625 10 1 0 4.095643 1.242478 -0.229991 11 1 0 4.095665 -1.242424 -0.229890 12 1 0 1.949766 -2.497567 -0.168422 13 1 0 -0.823039 -1.933949 -0.983136 14 1 0 -0.823074 1.933854 -0.983292 15 1 0 -0.667155 2.094247 0.752522 16 1 0 -0.667117 -2.094198 0.752691 17 16 0 -1.745808 -0.000009 0.160771 18 8 0 -2.221150 0.000042 1.526568 19 8 0 -2.712570 -0.000061 -0.915410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756755 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428041 2.158909 1.088414 2.164900 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 3.906759 3.414461 2.164900 13 H 2.161215 3.187658 4.415580 4.830938 4.235523 14 H 3.187658 2.161215 2.931980 4.235523 4.830938 15 H 3.259012 2.162336 2.852660 4.177831 4.827018 16 H 2.162336 3.259012 4.465668 4.827018 4.177831 17 S 2.601583 2.601583 3.963701 4.961155 4.961155 18 O 3.466451 3.466451 4.712824 5.688372 5.688372 19 O 3.611463 3.611463 4.922305 5.949084 5.949084 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756755 2.695527 0.000000 9 H 3.906759 4.618130 2.804024 0.000000 10 H 3.415175 5.370124 4.705328 2.486774 0.000000 11 H 2.158723 4.705328 5.370124 4.312368 2.484902 12 H 1.088414 2.804024 4.618130 4.995154 4.312368 13 H 2.931981 1.109887 3.414325 5.290571 5.903418 14 H 4.415581 3.414325 1.109887 2.944464 5.023867 15 H 4.465668 3.538559 1.109654 2.803433 4.937113 16 H 2.852660 1.109654 3.538559 5.364808 5.897708 17 S 3.963701 1.779869 1.779869 4.472519 5.984899 18 O 4.712824 2.638760 2.638760 5.148551 6.673156 19 O 4.922305 2.641375 2.641375 5.341619 6.954528 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023867 2.944464 0.000000 14 H 5.903418 5.290571 3.867803 0.000000 15 H 5.897708 5.364808 4.388983 1.750168 0.000000 16 H 4.937113 2.803432 1.750168 4.388983 4.188445 17 S 5.984899 4.472519 2.429022 2.429022 2.428903 18 O 6.673156 5.148551 3.463185 3.463185 2.720247 19 O 6.954528 5.341619 2.704595 2.704595 3.369250 16 17 18 19 16 H 0.000000 17 S 2.428903 0.000000 18 O 2.720247 1.446151 0.000000 19 O 3.369250 1.446649 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256286 0.6775240 0.6016341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488358999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356559169 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=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-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 0.000029867 -0.000011400 0.000136942 2 6 0.000029867 0.000011413 0.000136939 3 6 0.000015760 -0.000019308 -0.000037069 4 6 -0.000005717 0.000008630 -0.000222233 5 6 -0.000005717 -0.000008647 -0.000222250 6 6 0.000015762 0.000019306 -0.000037069 7 6 0.000020431 -0.000015448 0.000283993 8 6 0.000020431 0.000015473 0.000283992 9 1 0.000001200 -0.000001732 -0.000003251 10 1 -0.000011028 -0.000003263 -0.000030922 11 1 -0.000011026 0.000003260 -0.000030927 12 1 0.000001201 0.000001731 -0.000003256 13 1 0.000007301 -0.000002539 0.000056499 14 1 0.000007302 0.000002535 0.000056499 15 1 0.000005451 -0.000032560 0.000017896 16 1 0.000005451 0.000032564 0.000017900 17 16 -0.000073901 -0.000000011 0.000041426 18 8 -0.000433440 -0.000000001 -0.000208854 19 8 0.000380806 -0.000000003 -0.000236255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433440 RMS 0.000115180 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 = 0.039289039 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 = 19.78416 # 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 0.740973 -0.709714 -0.123565 2 6 0 0.740960 0.709718 -0.123623 3 6 0 1.944797 1.409148 -0.170532 4 6 0 3.152746 0.697880 -0.213847 5 6 0 3.152759 -0.697841 -0.213791 6 6 0 1.944822 -1.409127 -0.170418 7 6 0 -0.604312 -1.348110 -0.053589 8 6 0 -0.604336 1.348095 -0.053698 9 1 0 1.950253 2.497551 -0.170348 10 1 0 4.095737 1.242486 -0.246322 11 1 0 4.095759 -1.242433 -0.246222 12 1 0 1.950298 -2.497529 -0.170147 13 1 0 -0.821508 -1.943029 -0.965078 14 1 0 -0.821543 1.942936 -0.965236 15 1 0 -0.664653 2.087069 0.771970 16 1 0 -0.664615 -2.087018 0.772140 17 16 0 -1.746303 -0.000009 0.161318 18 8 0 -2.236191 0.000042 1.522013 19 8 0 -2.701570 -0.000062 -0.925081 --------------------------------------------------------------------- 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 2.459536 3.756874 4.281033 3.816293 8 C 2.459536 1.490717 2.552539 3.816293 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414445 2.164878 13 H 2.161147 3.191617 4.418239 4.830470 4.231988 14 H 3.191617 2.161147 2.927306 4.231988 4.830470 15 H 3.255728 2.162159 2.856066 4.180217 4.827015 16 H 2.162158 3.255727 4.463276 4.827015 4.180217 17 S 2.602188 2.602188 3.964854 4.962709 4.962709 18 O 3.474937 3.474937 4.725564 5.704458 5.704458 19 O 3.605155 3.605155 4.913649 5.938518 5.938518 6 7 8 9 10 6 C 0.000000 7 C 2.552539 0.000000 8 C 3.756874 2.696205 0.000000 9 H 3.906681 4.618284 2.803709 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803709 4.618284 4.995080 4.312357 13 H 2.927306 1.109917 3.421882 5.294620 5.902831 14 H 4.418239 3.421882 1.109917 2.936375 5.018675 15 H 4.463277 3.533503 1.109706 2.809661 4.940804 16 H 2.856066 1.109706 3.533503 5.361351 5.897780 17 S 3.964854 1.779805 1.779805 4.473515 5.986601 18 O 4.725564 2.638762 2.638762 5.160228 6.690589 19 O 4.913649 2.641065 2.641065 5.333587 6.943200 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018675 2.936374 0.000000 14 H 5.902830 5.294620 3.885966 0.000000 15 H 5.897780 5.361352 4.391313 1.750221 0.000000 16 H 4.940804 2.809661 1.750221 4.391313 4.174087 17 S 5.986601 4.473515 2.428856 2.428856 2.428736 18 O 6.690590 5.160229 3.458682 3.458682 2.718084 19 O 6.943199 5.333587 2.703952 2.703952 3.374186 16 17 18 19 16 H 0.000000 17 S 2.428736 0.000000 18 O 2.718084 1.446196 0.000000 19 O 3.374186 1.446651 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259828 0.6771892 0.6013090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0293891754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413209908 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 0.000027359 -0.000011604 0.000122091 2 6 0.000027358 0.000011613 0.000122089 3 6 0.000012597 -0.000019093 -0.000033169 4 6 -0.000009417 0.000008556 -0.000198231 5 6 -0.000009418 -0.000008574 -0.000198214 6 6 0.000012595 0.000019091 -0.000033171 7 6 0.000016969 -0.000013847 0.000254392 8 6 0.000016968 0.000013865 0.000254389 9 1 0.000000952 -0.000001714 -0.000002904 10 1 -0.000011345 -0.000003252 -0.000027494 11 1 -0.000011347 0.000003250 -0.000027491 12 1 0.000000951 0.000001714 -0.000002900 13 1 0.000006977 -0.000000241 0.000053105 14 1 0.000006976 0.000000254 0.000053105 15 1 0.000004886 -0.000031322 0.000013587 16 1 0.000004884 0.000031322 0.000013577 17 16 -0.000067267 0.000000012 0.000037310 18 8 -0.000380994 -0.000000022 -0.000199194 19 8 0.000350316 -0.000000009 -0.000200878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380994 RMS 0.000103269 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 = 0.044005459 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 = 20.02847 # 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 0.741734 -0.709687 -0.117519 2 6 0 0.741721 0.709691 -0.117576 3 6 0 1.945283 1.409112 -0.172170 4 6 0 3.152911 0.697887 -0.223631 5 6 0 3.152924 -0.697849 -0.223574 6 6 0 1.945308 -1.409091 -0.172055 7 6 0 -0.603005 -1.348414 -0.041070 8 6 0 -0.603030 1.348400 -0.041179 9 1 0 1.950711 2.497517 -0.172072 10 1 0 4.095654 1.242493 -0.262628 11 1 0 4.095676 -1.242441 -0.262527 12 1 0 1.950756 -2.497496 -0.171870 13 1 0 -0.820001 -1.952041 -0.946895 14 1 0 -0.820036 1.951950 -0.947053 15 1 0 -0.662168 2.079760 0.791390 16 1 0 -0.662131 -2.079708 0.791558 17 16 0 -1.746739 -0.000009 0.161861 18 8 0 -2.251123 0.000041 1.517297 19 8 0 -2.690396 -0.000062 -0.934636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 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 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552399 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195554 4.420898 4.830037 4.228513 14 H 3.195554 2.161093 2.922688 4.228513 4.830037 15 H 3.252395 2.161993 2.859548 4.182663 4.827027 16 H 2.161993 3.252395 4.460857 4.827027 4.182663 17 S 2.602728 2.602728 3.965883 4.964095 4.964095 18 O 3.483321 3.483321 4.738101 5.720262 5.720262 19 O 3.598717 3.598717 4.904757 5.927639 5.927639 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756981 2.696813 0.000000 9 H 3.906612 4.618421 2.803426 0.000000 10 H 3.415127 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803426 4.618421 4.995013 4.312348 13 H 2.922688 1.109942 3.429330 5.298656 5.902282 14 H 4.420898 3.429330 1.109942 2.928357 5.013559 15 H 4.460857 3.528295 1.109755 2.816011 4.944577 16 H 2.859548 1.109755 3.528295 5.357846 5.897868 17 S 3.965883 1.779748 1.779748 4.474404 5.988118 18 O 4.738101 2.638774 2.638774 5.171727 6.707712 19 O 4.904757 2.640779 2.640779 5.325343 6.931523 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013559 2.928358 0.000000 14 H 5.902282 5.298657 3.903991 0.000000 15 H 5.897868 5.357846 4.393400 1.750269 0.000000 16 H 4.944577 2.816011 1.750269 4.393400 4.159468 17 S 5.988118 4.474404 2.428706 2.428706 2.428588 18 O 6.707711 5.171727 3.454124 3.454124 2.716054 19 O 6.931523 5.325343 2.703470 2.703470 3.379132 16 17 18 19 16 H 0.000000 17 S 2.428588 0.000000 18 O 2.716054 1.446239 0.000000 19 O 3.379132 1.446649 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262968 0.6768906 0.6010192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120399896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463547683 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 0.000024983 -0.000011779 0.000107464 2 6 0.000024984 0.000011790 0.000107465 3 6 0.000009810 -0.000018898 -0.000029289 4 6 -0.000012491 0.000008485 -0.000174510 5 6 -0.000012491 -0.000008498 -0.000174524 6 6 0.000009811 0.000018895 -0.000029292 7 6 0.000013590 -0.000012398 0.000224955 8 6 0.000013591 0.000012418 0.000224958 9 1 0.000000733 -0.000001699 -0.000002555 10 1 -0.000011598 -0.000003242 -0.000024106 11 1 -0.000011597 0.000003240 -0.000024109 12 1 0.000000734 0.000001699 -0.000002558 13 1 0.000006662 0.000001993 0.000049672 14 1 0.000006664 -0.000001996 0.000049672 15 1 0.000004328 -0.000030022 0.000009319 16 1 0.000004329 0.000030023 0.000009323 17 16 -0.000061415 -0.000000010 0.000033275 18 8 -0.000329663 -0.000000001 -0.000188633 19 8 0.000319035 0.000000000 -0.000166527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329663 RMS 0.000091544 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 = 0.049838165 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 = 20.27279 # 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 0.742472 -0.709664 -0.111479 2 6 0 0.742460 0.709668 -0.111537 3 6 0 1.945692 1.409080 -0.173807 4 6 0 3.152945 0.697894 -0.233401 5 6 0 3.152957 -0.697856 -0.233345 6 6 0 1.945717 -1.409060 -0.173693 7 6 0 -0.601711 -1.348681 -0.028531 8 6 0 -0.601736 1.348668 -0.028641 9 1 0 1.951094 2.497488 -0.173794 10 1 0 4.095396 1.242499 -0.278907 11 1 0 4.095418 -1.242448 -0.278807 12 1 0 1.951139 -2.497467 -0.173592 13 1 0 -0.818517 -1.960980 -0.928590 14 1 0 -0.818552 1.960889 -0.928749 15 1 0 -0.659704 2.072324 0.810774 16 1 0 -0.659667 -2.072270 0.810942 17 16 0 -1.747117 -0.000009 0.162399 18 8 0 -2.265942 0.000041 1.512419 19 8 0 -2.679048 -0.000062 -0.944074 --------------------------------------------------------------------- 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 2.794004 2.413593 1.402426 0.000000 5 C 2.413593 2.794004 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 3.816158 8 C 2.459774 1.490655 2.552275 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158709 1.089440 2.157601 11 H 3.399133 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199466 4.423556 4.829638 4.225099 14 H 3.199466 2.161053 2.918129 4.225098 4.829638 15 H 3.249016 2.161840 2.863106 4.185170 4.827056 16 H 2.161840 3.249016 4.458410 4.827056 4.185170 17 S 2.603205 2.603205 3.966788 4.965313 4.965313 18 O 3.491602 3.491602 4.750432 5.735784 5.735784 19 O 3.592151 3.592151 4.895632 5.916447 5.916447 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757076 2.697350 0.000000 9 H 3.906551 4.618542 2.803176 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803176 4.618542 4.994954 4.312340 13 H 2.918129 1.109963 3.436666 5.302678 5.901771 14 H 4.423556 3.436665 1.109963 2.920417 5.008519 15 H 4.458411 3.522936 1.109800 2.822482 4.948433 16 H 2.863107 1.109800 3.522936 5.354294 5.897973 17 S 3.966788 1.779698 1.779698 4.475185 5.989452 18 O 4.750433 2.638796 2.638796 5.183044 6.724520 19 O 4.895632 2.640515 2.640515 5.316888 6.919501 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008519 2.920417 0.000000 14 H 5.901771 5.302677 3.921869 0.000000 15 H 5.897973 5.354294 4.395241 1.750311 0.000000 16 H 4.948433 2.822482 1.750311 4.395241 4.144594 17 S 5.989452 4.475185 2.428571 2.428571 2.428461 18 O 6.724520 5.183044 3.449516 3.449516 2.714160 19 O 6.919501 5.316888 2.703148 2.703148 3.384084 16 17 18 19 16 H 0.000000 17 S 2.428461 0.000000 18 O 2.714160 1.446282 0.000000 19 O 3.384084 1.446644 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265713 0.6766283 0.6007645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9967901199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507635747 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 0.000022749 -0.000011960 0.000093044 2 6 0.000022748 0.000011966 0.000093040 3 6 0.000007385 -0.000018726 -0.000025432 4 6 -0.000014938 0.000008409 -0.000151107 5 6 -0.000014937 -0.000008422 -0.000151093 6 6 0.000007382 0.000018724 -0.000025427 7 6 0.000010307 -0.000011131 0.000195667 8 6 0.000010306 0.000011146 0.000195663 9 1 0.000000545 -0.000001686 -0.000002224 10 1 -0.000011785 -0.000003234 -0.000020761 11 1 -0.000011786 0.000003232 -0.000020759 12 1 0.000000543 0.000001686 -0.000002221 13 1 0.000006356 0.000004195 0.000046200 14 1 0.000006354 -0.000004184 0.000046201 15 1 0.000003784 -0.000028666 0.000005120 16 1 0.000003782 0.000028665 0.000005111 17 16 -0.000056237 0.000000014 0.000029232 18 8 -0.000279466 -0.000000021 -0.000177040 19 8 0.000286909 -0.000000006 -0.000133213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286909 RMS 0.000080003 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 = 0.057243992 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 = 20.51710 # 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 0.743188 -0.709643 -0.105446 2 6 0 0.743175 0.709648 -0.105504 3 6 0 1.946023 1.409053 -0.175444 4 6 0 3.152847 0.697899 -0.243158 5 6 0 3.152860 -0.697863 -0.243101 6 6 0 1.946049 -1.409032 -0.175330 7 6 0 -0.600430 -1.348913 -0.015977 8 6 0 -0.600454 1.348901 -0.016086 9 1 0 1.951402 2.497462 -0.175516 10 1 0 4.094962 1.242504 -0.295162 11 1 0 4.094984 -1.242454 -0.295061 12 1 0 1.951447 -2.497441 -0.175313 13 1 0 -0.817057 -1.969840 -0.910168 14 1 0 -0.817092 1.969752 -0.910327 15 1 0 -0.657261 2.064762 0.830117 16 1 0 -0.657224 -2.064707 0.830284 17 16 0 -1.747436 -0.000009 0.162933 18 8 0 -2.280647 0.000040 1.507380 19 8 0 -2.667529 -0.000062 -0.953392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427858 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883460 3.415089 2.157612 1.089439 12 H 2.158933 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203351 4.426211 4.829272 4.221746 14 H 3.203351 2.161026 2.913630 4.221746 4.829272 15 H 3.245591 2.161699 2.866740 4.187739 4.827102 16 H 2.161699 3.245591 4.455939 4.827102 4.187739 17 S 2.603616 2.603616 3.967568 4.966363 4.966363 18 O 3.499776 3.499777 4.762557 5.751021 5.751021 19 O 3.585458 3.585458 4.886274 5.904944 5.904944 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697814 0.000000 9 H 3.906498 4.618647 2.802959 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 2.802959 4.618647 4.994903 4.312332 13 H 2.913630 1.109980 3.443884 5.306681 5.901297 14 H 4.426211 3.443884 1.109980 2.912556 5.003558 15 H 4.455939 3.517426 1.109840 2.829072 4.952371 16 H 2.866740 1.109840 3.517426 5.350696 5.898097 17 S 3.967568 1.779656 1.779656 4.475859 5.990601 18 O 4.762557 2.638829 2.638829 5.194178 6.741013 19 O 4.886274 2.640274 2.640274 5.308224 6.907136 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003557 2.912557 0.000000 14 H 5.901297 5.306681 3.939591 0.000000 15 H 5.898096 5.350696 4.396833 1.750348 0.000000 16 H 4.952371 2.829072 1.750348 4.396833 4.129469 17 S 5.990601 4.475859 2.428453 2.428453 2.428353 18 O 6.741013 5.194178 3.444860 3.444860 2.712405 19 O 6.907136 5.308224 2.702987 2.702987 3.389039 16 17 18 19 16 H 0.000000 17 S 2.428353 0.000000 18 O 2.712405 1.446323 0.000000 19 O 3.389039 1.446635 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268069 0.6764021 0.6005449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836332811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545529823 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 0.000020627 -0.000012088 0.000078778 2 6 0.000020628 0.000012098 0.000078779 3 6 0.000005346 -0.000018577 -0.000021581 4 6 -0.000016791 0.000008364 -0.000127932 5 6 -0.000016792 -0.000008373 -0.000127944 6 6 0.000005349 0.000018575 -0.000021593 7 6 0.000007091 -0.000010010 0.000166510 8 6 0.000007092 0.000010025 0.000166510 9 1 0.000000384 -0.000001674 -0.000001884 10 1 -0.000011908 -0.000003226 -0.000017454 11 1 -0.000011906 0.000003224 -0.000017456 12 1 0.000000385 0.000001674 -0.000001885 13 1 0.000006060 0.000006333 0.000042687 14 1 0.000006061 -0.000006338 0.000042687 15 1 0.000003246 -0.000027250 0.000000959 16 1 0.000003246 0.000027253 0.000000964 17 16 -0.000051846 -0.000000012 0.000025348 18 8 -0.000230260 0.000000002 -0.000164649 19 8 0.000253989 0.000000002 -0.000100845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253989 RMS 0.000068672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.067010262 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76142 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 0.697478 -0.732754 -0.667240 2 6 0 0.697448 0.732684 -0.667289 3 6 0 1.846384 1.414268 -0.077581 4 6 0 2.895982 0.725227 0.426602 5 6 0 2.896013 -0.725129 0.426651 6 6 0 1.846445 -1.414250 -0.077485 7 6 0 -0.429276 -1.421954 -1.023486 8 6 0 -0.429342 1.421810 -1.023579 9 1 0 1.828345 2.504147 -0.077932 10 1 0 3.763570 1.231502 0.848656 11 1 0 3.763622 -1.231339 0.848740 12 1 0 1.828452 -2.504129 -0.077762 13 1 0 -1.142242 -1.089412 -1.772385 14 1 0 -1.142275 1.089194 -1.772480 15 1 0 -0.543884 2.475812 -0.798377 16 1 0 -0.543776 -2.475945 -0.798209 17 16 0 -1.775472 0.000000 0.359261 18 8 0 -1.377315 0.000077 1.724236 19 8 0 -3.084166 0.000006 -0.202347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465438 0.000000 3 C 2.505471 1.460262 0.000000 4 C 2.855804 2.455647 1.353009 0.000000 5 C 2.455648 2.855803 2.435773 1.450356 0.000000 6 C 1.460264 2.505471 2.828518 2.435774 1.353009 7 C 1.368021 2.457407 3.757329 4.215505 3.694050 8 C 2.457407 1.368025 2.464528 3.694053 4.215507 9 H 3.479033 2.182739 1.090029 2.135172 3.438422 10 H 3.944256 3.456589 2.137035 1.089565 2.181547 11 H 3.456590 3.944255 3.396043 2.181548 1.089565 12 H 2.182740 3.479033 3.918438 3.438422 2.135172 13 H 2.175574 2.815268 4.251195 4.943249 4.612588 14 H 2.815270 2.175575 3.451150 4.612586 4.943249 15 H 3.442829 2.143965 2.712896 4.049419 4.855884 16 H 2.143963 3.442830 4.622329 4.855883 4.049418 17 S 2.775989 2.775962 3.912649 4.727892 4.727909 18 O 3.249764 3.249730 3.954582 4.524462 4.524487 19 O 3.879935 3.879896 5.130889 6.056706 6.056731 6 7 8 9 10 6 C 0.000000 7 C 2.464525 0.000000 8 C 3.757331 2.843764 0.000000 9 H 3.918439 4.626575 2.676350 0.000000 10 H 3.396043 5.303367 4.595867 2.494652 0.000000 11 H 2.137034 4.595863 5.303369 4.307885 2.462841 12 H 1.090028 2.676347 4.626576 5.008276 4.307885 13 H 3.451153 1.086165 2.715727 4.960769 6.026897 14 H 4.251198 2.715736 1.086168 3.701104 5.563984 15 H 4.622330 3.905943 1.083862 2.479377 4.776524 16 H 2.712895 1.083862 3.905942 5.563009 5.916972 17 S 3.912688 2.397120 2.397051 4.410146 5.695356 18 O 3.954637 3.235881 3.235809 4.449093 5.358334 19 O 5.130949 3.121647 3.121544 5.515339 7.036524 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.563986 3.701107 0.000000 14 H 6.026897 4.960772 2.178606 0.000000 15 H 5.916973 5.563010 3.744002 1.797126 0.000000 16 H 4.776522 2.479376 1.797124 3.744011 4.951757 17 S 5.695379 4.410206 2.476230 2.476206 2.997762 18 O 5.358368 4.449179 3.669960 3.669937 3.631452 19 O 7.036561 5.515436 2.724504 2.724442 3.596929 16 17 18 19 16 H 0.000000 17 S 2.997851 0.000000 18 O 3.631556 1.421860 0.000000 19 O 3.597077 1.424108 2.573919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899335 0.6992468 0.6531724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4180304321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= -0.014230 -0.000002 -0.026970 Rot= 0.999997 -0.000003 0.002401 0.000000 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376907677554E-02 A.U. after 20 cycles NFock= 19 Conv=0.69D-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=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-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=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.62D-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 0.000167114 -0.000130914 -0.000141491 2 6 0.000165770 0.000131443 -0.000142297 3 6 -0.000013676 0.000135635 0.000077572 4 6 0.000061605 -0.000029292 0.000116745 5 6 0.000061403 0.000028924 0.000116737 6 6 -0.000013816 -0.000134804 0.000077498 7 6 0.001468937 -0.001541880 -0.002357089 8 6 0.001471205 0.001541050 -0.002357905 9 1 0.000014153 0.000010411 0.000025061 10 1 0.000000673 -0.000009272 0.000013776 11 1 0.000000759 0.000009363 0.000013787 12 1 0.000014201 -0.000010695 0.000025024 13 1 0.000086603 -0.000108095 0.000232271 14 1 0.000086971 0.000108462 0.000232317 15 1 0.000259129 0.000147137 -0.000378898 16 1 0.000259294 -0.000146737 -0.000378968 17 16 -0.003905494 -0.000000220 0.004244019 18 8 0.000247698 -0.000000069 0.000982097 19 8 -0.000432528 -0.000000445 -0.000400256 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244019 RMS 0.000988149 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 = 0.000004516 at pt 19 Maximum DWI gradient std dev = 0.055794807 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 0.696165 -0.734907 -0.668811 2 6 0 0.696135 0.734837 -0.668862 3 6 0 1.847381 1.414809 -0.076555 4 6 0 2.895802 0.726006 0.427054 5 6 0 2.895833 -0.725908 0.427103 6 6 0 1.847442 -1.414789 -0.076459 7 6 0 -0.417788 -1.430246 -1.036521 8 6 0 -0.417848 1.430105 -1.036620 9 1 0 1.829204 2.504782 -0.076515 10 1 0 3.763805 1.231154 0.849638 11 1 0 3.763857 -1.230991 0.849721 12 1 0 1.829311 -2.504764 -0.076347 13 1 0 -1.147595 -1.088779 -1.764223 14 1 0 -1.147623 1.088567 -1.764322 15 1 0 -0.527404 2.486607 -0.821541 16 1 0 -0.527301 -2.486737 -0.821369 17 16 0 -1.783971 0.000000 0.368524 18 8 0 -1.376336 0.000077 1.728712 19 8 0 -3.086193 0.000004 -0.204046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469744 0.000000 3 C 2.509451 1.462380 0.000000 4 C 2.858949 2.457569 1.351761 0.000000 5 C 2.457570 2.858948 2.436307 1.451914 0.000000 6 C 1.462381 2.509451 2.829598 2.436307 1.351760 7 C 1.363671 2.462435 3.761232 4.215608 3.690308 8 C 2.462435 1.363673 2.460330 3.690308 4.215609 9 H 3.482841 2.183443 1.090125 2.134305 3.439286 10 H 3.947341 3.458723 2.136408 1.089578 2.182202 11 H 3.458724 3.947340 3.395751 2.182202 1.089578 12 H 2.183444 3.482840 3.919614 3.439286 2.134305 13 H 2.173615 2.815091 4.252771 4.944108 4.613339 14 H 2.815094 2.173615 3.453266 4.613336 4.944108 15 H 3.449435 2.142208 2.709864 4.046856 4.857769 16 H 2.142207 3.449434 4.627734 4.857768 4.046856 17 S 2.786975 2.786949 3.922563 4.736116 4.736132 18 O 3.253242 3.253210 3.956363 4.524649 4.524673 19 O 3.881022 3.880985 5.134012 6.058847 6.058872 6 7 8 9 10 6 C 0.000000 7 C 2.460330 0.000000 8 C 3.761233 2.860351 0.000000 9 H 3.919614 4.631958 2.669453 0.000000 10 H 3.395751 5.303430 4.591707 2.494507 0.000000 11 H 2.136408 4.591706 5.303431 4.307760 2.462146 12 H 1.090125 2.669453 4.631959 5.009546 4.307760 13 H 3.453270 1.085711 2.721528 4.962195 6.027952 14 H 4.252774 2.721538 1.085712 3.703493 5.565541 15 H 4.627735 3.924279 1.083724 2.471638 4.773203 16 H 2.709864 1.083723 3.924279 5.569846 5.918494 17 S 3.922601 2.426151 2.426093 4.418941 5.703072 18 O 3.956417 3.257476 3.257414 4.450605 5.358112 19 O 5.134070 3.139907 3.139815 5.518271 7.039066 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565545 3.703500 0.000000 14 H 6.027952 4.962199 2.177346 0.000000 15 H 5.918494 5.569848 3.749223 1.796670 0.000000 16 H 4.773204 2.471640 1.796670 3.749234 4.973343 17 S 5.703095 4.419000 2.477705 2.477691 3.029593 18 O 5.358147 4.450690 3.665860 3.665844 3.661599 19 O 7.039102 5.518365 2.716204 2.716153 3.621035 16 17 18 19 16 H 0.000000 17 S 3.029674 0.000000 18 O 3.661696 1.419957 0.000000 19 O 3.621173 1.422539 2.580536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745371 0.6972172 0.6516917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1099193341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000256 0.000000 -0.000268 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318229201707E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-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= 37 RMS=5.14D-08 Max=6.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053534 -0.000358217 -0.000336607 2 6 -0.000053399 0.000358330 -0.000336754 3 6 0.000141586 0.000160128 0.000195888 4 6 0.000024324 0.000083973 0.000163926 5 6 0.000024265 -0.000084011 0.000163847 6 6 0.000141466 -0.000160078 0.000195794 7 6 0.002754356 -0.002282801 -0.003673848 8 6 0.002754947 0.002283085 -0.003674789 9 1 0.000020857 0.000013894 0.000035832 10 1 0.000002435 -0.000010721 0.000024740 11 1 0.000002428 0.000010707 0.000024724 12 1 0.000020843 -0.000013888 0.000035815 13 1 0.000011218 -0.000081866 0.000244814 14 1 0.000011222 0.000081896 0.000244770 15 1 0.000407860 0.000216976 -0.000587251 16 1 0.000407797 -0.000216944 -0.000587170 17 16 -0.006244504 -0.000000143 0.006822760 18 8 0.000338241 0.000000019 0.001650985 19 8 -0.000712406 -0.000000342 -0.000607476 ------------------------------------------------------------------- Cartesian Forces: Max 0.006822760 RMS 0.001588573 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 = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030274554 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 = 0.48849 # 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 0.695198 -0.736726 -0.670311 2 6 0 0.695169 0.736656 -0.670362 3 6 0 1.848302 1.415256 -0.075667 4 6 0 2.895701 0.726633 0.427589 5 6 0 2.895731 -0.726536 0.427638 6 6 0 1.848362 -1.415236 -0.075572 7 6 0 -0.406635 -1.438153 -1.049730 8 6 0 -0.406693 1.438013 -1.049832 9 1 0 1.830005 2.505307 -0.075056 10 1 0 3.763941 1.230839 0.850821 11 1 0 3.763993 -1.230676 0.850904 12 1 0 1.830111 -2.505288 -0.074889 13 1 0 -1.151651 -1.089063 -1.757551 14 1 0 -1.151678 1.088851 -1.757651 15 1 0 -0.509980 2.497242 -0.846094 16 1 0 -0.509879 -2.497371 -0.845919 17 16 0 -1.792548 -0.000001 0.377932 18 8 0 -1.375490 0.000077 1.733399 19 8 0 -3.088213 0.000003 -0.205680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473382 0.000000 3 C 2.512822 1.464198 0.000000 4 C 2.861646 2.459256 1.350745 0.000000 5 C 2.459257 2.861645 2.436739 1.453169 0.000000 6 C 1.464198 2.512821 2.830492 2.436739 1.350745 7 C 1.360145 2.467323 3.765033 4.215944 3.687090 8 C 2.467324 1.360146 2.456525 3.687090 4.215945 9 H 3.486100 2.184117 1.090205 2.133551 3.439954 10 H 3.949980 3.460575 2.135899 1.089583 2.182702 11 H 3.460576 3.949979 3.395492 2.182702 1.089583 12 H 2.184117 3.486099 3.920587 3.439954 2.133551 13 H 2.171885 2.815311 4.254417 4.944962 4.613868 14 H 2.815314 2.171885 3.454778 4.613866 4.944962 15 H 3.455705 2.140777 2.706611 4.044253 4.859424 16 H 2.140776 3.455705 4.632813 4.859424 4.044254 17 S 2.798295 2.798270 3.932491 4.744485 4.744500 18 O 3.257061 3.257030 3.958318 4.525052 4.525076 19 O 3.882377 3.882340 5.137025 6.061043 6.061068 6 7 8 9 10 6 C 0.000000 7 C 2.456525 0.000000 8 C 3.765034 2.876166 0.000000 9 H 3.920587 4.637178 2.663103 0.000000 10 H 3.395492 5.303707 4.587983 2.494320 0.000000 11 H 2.135899 4.587983 5.303708 4.307584 2.461515 12 H 1.090205 2.663104 4.637179 5.010595 4.307585 13 H 3.454782 1.085322 2.727992 4.963925 6.028980 14 H 4.254420 2.728002 1.085323 3.705119 5.566651 15 H 4.632814 3.942014 1.083579 2.463756 4.769665 16 H 2.706612 1.083578 3.942014 5.576385 5.919799 17 S 3.932528 2.455046 2.454992 4.427714 5.710793 18 O 3.958372 3.279175 3.279116 4.452177 5.357935 19 O 5.137081 3.157780 3.157692 5.521094 7.041532 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 5.566655 3.705125 0.000000 14 H 6.028980 4.963930 2.177914 0.000000 15 H 5.919799 5.576387 3.755540 1.796184 0.000000 16 H 4.769666 2.463758 1.796183 3.755550 4.994613 17 S 5.710815 4.427773 2.481349 2.481336 3.062587 18 O 5.357970 4.452262 3.663749 3.663735 3.693064 19 O 7.041568 5.521187 2.710100 2.710050 3.646041 16 17 18 19 16 H 0.000000 17 S 3.062664 0.000000 18 O 3.693157 1.418177 0.000000 19 O 3.646175 1.421039 2.587169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593135 0.6951088 0.6502200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7979537886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238189379240E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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= 37 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 -0.000081165 -0.000411610 -0.000428938 2 6 -0.000081069 0.000411714 -0.000429100 3 6 0.000208450 0.000147353 0.000221461 4 6 0.000027951 0.000103811 0.000216470 5 6 0.000027897 -0.000103862 0.000216392 6 6 0.000208338 -0.000147297 0.000221363 7 6 0.003401541 -0.002601015 -0.004498974 8 6 0.003402051 0.002601203 -0.004499921 9 1 0.000022967 0.000012961 0.000043117 10 1 0.000000805 -0.000010518 0.000036435 11 1 0.000000803 0.000010504 0.000036420 12 1 0.000022953 -0.000012950 0.000043101 13 1 0.000007653 -0.000089763 0.000217965 14 1 0.000007666 0.000089782 0.000217937 15 1 0.000514589 0.000252991 -0.000739342 16 1 0.000514544 -0.000252982 -0.000739262 17 16 -0.007666947 -0.000000109 0.008434847 18 8 0.000337256 0.000000072 0.002127374 19 8 -0.000876283 -0.000000285 -0.000697345 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434847 RMS 0.001946313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016389898 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 = 0.73275 # 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 0.694565 -0.738228 -0.671766 2 6 0 0.694536 0.738159 -0.671818 3 6 0 1.849166 1.415592 -0.074918 4 6 0 2.895678 0.727122 0.428220 5 6 0 2.895709 -0.727025 0.428269 6 6 0 1.849226 -1.415572 -0.074824 7 6 0 -0.395793 -1.445551 -1.063144 8 6 0 -0.395850 1.445412 -1.063249 9 1 0 1.830744 2.505705 -0.073582 10 1 0 3.763974 1.230569 0.852234 11 1 0 3.764026 -1.230407 0.852316 12 1 0 1.830850 -2.505686 -0.073416 13 1 0 -1.154300 -1.090073 -1.752609 14 1 0 -1.154327 1.089862 -1.752711 15 1 0 -0.491781 2.507508 -0.871939 16 1 0 -0.491681 -2.507637 -0.871762 17 16 0 -1.801188 -0.000001 0.387485 18 8 0 -1.374838 0.000077 1.738333 19 8 0 -3.090233 0.000003 -0.207197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476388 0.000000 3 C 2.515606 1.465733 0.000000 4 C 2.863934 2.460738 1.349936 0.000000 5 C 2.460739 2.863933 2.437058 1.454146 0.000000 6 C 1.465734 2.515605 2.831164 2.437059 1.349936 7 C 1.357337 2.471952 3.768630 4.216451 3.684370 8 C 2.471952 1.357338 2.453117 3.684370 4.216452 9 H 3.488815 2.184736 1.090269 2.132897 3.440428 10 H 3.952216 3.462174 2.135493 1.089580 2.183072 11 H 3.462174 3.952215 3.395255 2.183072 1.089580 12 H 2.184736 3.488814 3.921321 3.440428 2.132897 13 H 2.170327 2.815802 4.256033 4.945760 4.614174 14 H 2.815805 2.170327 3.455729 4.614172 4.945760 15 H 3.461545 2.139624 2.703249 4.041667 4.860846 16 H 2.139623 3.461544 4.637484 4.860846 4.041667 17 S 2.809943 2.809919 3.942437 4.752991 4.753007 18 O 3.261304 3.261274 3.960526 4.525738 4.525762 19 O 3.884007 3.883971 5.139947 6.063299 6.063323 6 7 8 9 10 6 C 0.000000 7 C 2.453118 0.000000 8 C 3.768631 2.890962 0.000000 9 H 3.921321 4.642103 2.657326 0.000000 10 H 3.395256 5.304145 4.584688 2.494090 0.000000 11 H 2.135493 4.584688 5.304145 4.307365 2.460976 12 H 1.090269 2.657328 4.642104 5.011391 4.307365 13 H 3.455732 1.084923 2.734803 4.965807 6.029926 14 H 4.256035 2.734811 1.084924 3.706040 5.567335 15 H 4.637485 3.958844 1.083444 2.455911 4.766004 16 H 2.703250 1.083444 3.958844 5.582504 5.920891 17 S 3.942474 2.483762 2.483712 4.436449 5.718507 18 O 3.960580 3.301007 3.300950 4.453871 5.357861 19 O 5.140003 3.175260 3.175174 5.523804 7.043922 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 5.567338 3.706045 0.000000 14 H 6.029926 4.965811 2.179935 0.000000 15 H 5.920891 5.582505 3.762592 1.795674 0.000000 16 H 4.766005 2.455914 1.795673 3.762602 5.015145 17 S 5.718529 4.436507 2.487313 2.487302 3.096498 18 O 5.357895 4.453956 3.663843 3.663829 3.725657 19 O 7.043958 5.523896 2.706364 2.706315 3.671705 16 17 18 19 16 H 0.000000 17 S 3.096571 0.000000 18 O 3.725748 1.416533 0.000000 19 O 3.671836 1.419606 2.593774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443020 0.6929137 0.6487649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4832363349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146392699759E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048881 -0.000396875 -0.000486926 2 6 -0.000048801 0.000396991 -0.000487074 3 6 0.000241490 0.000114016 0.000211837 4 6 0.000040196 0.000096473 0.000263978 5 6 0.000040161 -0.000096529 0.000263901 6 6 0.000241395 -0.000113966 0.000211748 7 6 0.003696427 -0.002621311 -0.004947906 8 6 0.003696857 0.002621404 -0.004948798 9 1 0.000022651 0.000010063 0.000046255 10 1 -0.000001716 -0.000009270 0.000046618 11 1 -0.000001721 0.000009259 0.000046601 12 1 0.000022639 -0.000010059 0.000046239 13 1 0.000020945 -0.000096652 0.000166542 14 1 0.000020961 0.000096672 0.000166519 15 1 0.000577180 0.000255164 -0.000832176 16 1 0.000577140 -0.000255174 -0.000832087 17 16 -0.008398550 -0.000000100 0.009315890 18 8 0.000257988 0.000000121 0.002440684 19 8 -0.000956361 -0.000000227 -0.000691846 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315890 RMS 0.002128495 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 = 0.011099371 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # 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 0.694237 -0.739465 -0.673240 2 6 0 0.694208 0.739396 -0.673292 3 6 0 1.849997 1.415820 -0.074287 4 6 0 2.895720 0.727503 0.428953 5 6 0 2.895750 -0.727406 0.429001 6 6 0 1.850056 -1.415801 -0.074192 7 6 0 -0.385202 -1.452364 -1.076767 8 6 0 -0.385257 1.452225 -1.076874 9 1 0 1.831426 2.505982 -0.072120 10 1 0 3.763908 1.230348 0.853875 11 1 0 3.763960 -1.230186 0.853957 12 1 0 1.831532 -2.505963 -0.071954 13 1 0 -1.155687 -1.091523 -1.749339 14 1 0 -1.155714 1.091311 -1.749441 15 1 0 -0.473074 2.517190 -0.898791 16 1 0 -0.472975 -2.517320 -0.898611 17 16 0 -1.809868 -0.000001 0.397170 18 8 0 -1.374441 0.000078 1.743520 19 8 0 -3.092249 0.000002 -0.208553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478861 0.000000 3 C 2.517892 1.467040 0.000000 4 C 2.865894 2.462060 1.349284 0.000000 5 C 2.462060 2.865893 2.437276 1.454908 0.000000 6 C 1.467040 2.517892 2.831621 2.437276 1.349284 7 C 1.355082 2.476233 3.771944 4.217043 3.682057 8 C 2.476234 1.355083 2.450075 3.682057 4.217044 9 H 3.491055 2.185291 1.090322 2.132318 3.440741 10 H 3.954128 3.463572 2.135168 1.089570 2.183349 11 H 3.463573 3.954127 3.395032 2.183349 1.089570 12 H 2.185292 3.491055 3.921827 3.440741 2.132318 13 H 2.168905 2.816425 4.257547 4.946484 4.614313 14 H 2.816428 2.168906 3.456262 4.614311 4.946484 15 H 3.466885 2.138679 2.699904 4.039140 4.862037 16 H 2.138678 3.466884 4.641692 4.862037 4.039141 17 S 2.821901 2.821877 3.952396 4.761599 4.761615 18 O 3.266049 3.266018 3.963048 4.526754 4.526778 19 O 3.885900 3.885864 5.142797 6.065594 6.065619 6 7 8 9 10 6 C 0.000000 7 C 2.450076 0.000000 8 C 3.771945 2.904590 0.000000 9 H 3.921827 4.646639 2.652097 0.000000 10 H 3.395032 5.304662 4.581768 2.493831 0.000000 11 H 2.135168 4.581768 5.304662 4.307116 2.460534 12 H 1.090321 2.652099 4.646641 5.011944 4.307117 13 H 3.456265 1.084531 2.741610 4.967690 6.030773 14 H 4.257549 2.741617 1.084532 3.706441 5.567699 15 H 4.641693 3.974514 1.083317 2.448312 4.762333 16 H 2.699905 1.083317 3.974515 5.588105 5.921774 17 S 3.952432 2.512274 2.512227 4.445133 5.726196 18 O 3.963101 3.322980 3.322926 4.455748 5.357953 19 O 5.142853 3.192377 3.192293 5.526402 7.046232 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567701 3.706445 0.000000 14 H 6.030773 4.967694 2.182834 0.000000 15 H 5.921774 5.588106 3.769908 1.795198 0.000000 16 H 4.762334 2.448314 1.795197 3.769916 5.034511 17 S 5.726218 4.445190 2.495370 2.495359 3.130940 18 O 5.357988 4.455832 3.665993 3.665980 3.759006 19 O 7.046268 5.526494 2.704759 2.704711 3.697667 16 17 18 19 16 H 0.000000 17 S 3.131011 0.000000 18 O 3.759094 1.415011 0.000000 19 O 3.697795 1.418238 2.600279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295383 0.6906345 0.6473327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1675288983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.494972041622E-03 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000016752 -0.000349948 -0.000532779 2 6 0.000016821 0.000350050 -0.000532917 3 6 0.000255206 0.000074762 0.000186117 4 6 0.000053435 0.000078819 0.000306012 5 6 0.000053407 -0.000078870 0.000305938 6 6 0.000255125 -0.000074718 0.000186029 7 6 0.003761940 -0.002451876 -0.005135436 8 6 0.003762315 0.002451902 -0.005136252 9 1 0.000021151 0.000006572 0.000046307 10 1 -0.000004489 -0.000007580 0.000055049 11 1 -0.000004491 0.000007570 0.000055032 12 1 0.000021140 -0.000006566 0.000046291 13 1 0.000042361 -0.000097597 0.000107434 14 1 0.000042373 0.000097608 0.000107410 15 1 0.000601945 0.000234658 -0.000875695 16 1 0.000601908 -0.000234675 -0.000875613 17 16 -0.008639088 -0.000000086 0.009673640 18 8 0.000121824 0.000000154 0.002631318 19 8 -0.000979635 -0.000000179 -0.000617886 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673640 RMS 0.002189419 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 = 0.008588206 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22130 # 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 0.694206 -0.740477 -0.674797 2 6 0 0.694177 0.740408 -0.674849 3 6 0 1.850812 1.415952 -0.073756 4 6 0 2.895811 0.727799 0.429797 5 6 0 2.895841 -0.727702 0.429845 6 6 0 1.850871 -1.415932 -0.073661 7 6 0 -0.374815 -1.458531 -1.090607 8 6 0 -0.374869 1.458392 -1.090716 9 1 0 1.832059 2.506151 -0.070687 10 1 0 3.763747 1.230173 0.855754 11 1 0 3.763798 -1.230011 0.855835 12 1 0 1.832164 -2.506131 -0.070522 13 1 0 -1.155915 -1.093141 -1.747689 14 1 0 -1.155942 1.092930 -1.747792 15 1 0 -0.454135 2.526110 -0.926374 16 1 0 -0.454037 -2.526241 -0.926191 17 16 0 -1.818564 -0.000001 0.406973 18 8 0 -1.374363 0.000078 1.748968 19 8 0 -3.094261 0.000002 -0.209704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480885 0.000000 3 C 2.519756 1.468154 0.000000 4 C 2.867582 2.463248 1.348756 0.000000 5 C 2.463249 2.867581 2.437407 1.455501 0.000000 6 C 1.468154 2.519756 2.831884 2.437407 1.348756 7 C 1.353257 2.480107 3.774924 4.217660 3.680091 8 C 2.480108 1.353258 2.447379 3.680091 4.217660 9 H 3.492885 2.185779 1.090364 2.131804 3.440926 10 H 3.955771 3.464805 2.134906 1.089556 2.183560 11 H 3.464805 3.955771 3.394817 2.183560 1.089556 12 H 2.185780 3.492885 3.922129 3.440926 2.131804 13 H 2.167583 2.817043 4.258874 4.947095 4.614317 14 H 2.817045 2.167583 3.456488 4.614316 4.947095 15 H 3.471681 2.137900 2.696699 4.036738 4.863020 16 H 2.137899 3.471680 4.645412 4.863019 4.036738 17 S 2.834174 2.834152 3.962366 4.770277 4.770293 18 O 3.271396 3.271366 3.965951 4.528153 4.528177 19 O 3.888072 3.888036 5.145594 6.067916 6.067940 6 7 8 9 10 6 C 0.000000 7 C 2.447380 0.000000 8 C 3.774925 2.916923 0.000000 9 H 3.922129 4.650723 2.647411 0.000000 10 H 3.394817 5.305199 4.579189 2.493558 0.000000 11 H 2.134906 4.579189 5.305200 4.306852 2.460185 12 H 1.090364 2.647413 4.650725 5.012282 4.306852 13 H 3.456490 1.084151 2.748085 4.969429 6.031482 14 H 4.258876 2.748091 1.084152 3.706483 5.567820 15 H 4.645414 3.988813 1.083196 2.441163 4.758777 16 H 2.696700 1.083196 3.988814 5.593128 5.922472 17 S 3.962402 2.540565 2.540520 4.453763 5.733841 18 O 3.966005 3.345119 3.345067 4.457879 5.358277 19 O 5.145649 3.209158 3.209077 5.528900 7.048460 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567822 3.706487 0.000000 14 H 6.031482 4.969432 2.186071 0.000000 15 H 5.922472 5.593130 3.777041 1.794789 0.000000 16 H 4.758778 2.441166 1.794788 3.777048 5.052351 17 S 5.733862 4.453820 2.505320 2.505310 3.165552 18 O 5.358312 4.457964 3.670076 3.670063 3.792771 19 O 7.048495 5.528991 2.705096 2.705048 3.723587 16 17 18 19 16 H 0.000000 17 S 3.165619 0.000000 18 O 3.792856 1.413600 0.000000 19 O 3.723713 1.416931 2.606616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150385 0.6882711 0.6459270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8519424734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.479513858295E-03 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-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 0.000099200 -0.000293344 -0.000579052 2 6 0.000099261 0.000293433 -0.000579176 3 6 0.000259110 0.000038623 0.000154816 4 6 0.000063147 0.000059806 0.000342639 5 6 0.000063130 -0.000059850 0.000342565 6 6 0.000259042 -0.000038585 0.000154734 7 6 0.003681605 -0.002169408 -0.005139507 8 6 0.003681930 0.002169376 -0.005140234 9 1 0.000019187 0.000003312 0.000044279 10 1 -0.000007247 -0.000005834 0.000061904 11 1 -0.000007248 0.000005825 0.000061888 12 1 0.000019178 -0.000003308 0.000044263 13 1 0.000065096 -0.000090651 0.000048721 14 1 0.000065106 0.000090657 0.000048700 15 1 0.000596330 0.000200460 -0.000879687 16 1 0.000596295 -0.000200482 -0.000879609 17 16 -0.008534300 -0.000000078 0.009659895 18 8 -0.000052766 0.000000181 0.002730461 19 8 -0.000966056 -0.000000136 -0.000497600 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659895 RMS 0.002167648 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= -0.0001846469 Current lowest Hessian eigenvalue = 0.0000547879 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 = 0.007308806 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46558 # 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 0.694486 -0.741301 -0.676507 2 6 0 0.694457 0.741232 -0.676559 3 6 0 1.851627 1.416003 -0.073313 4 6 0 2.895937 0.728030 0.430764 5 6 0 2.895968 -0.727933 0.430812 6 6 0 1.851686 -1.415983 -0.073219 7 6 0 -0.364601 -1.463998 -1.104672 8 6 0 -0.364655 1.463859 -1.104783 9 1 0 1.832650 2.506229 -0.069298 10 1 0 3.763486 1.230041 0.857890 11 1 0 3.763538 -1.229880 0.857971 12 1 0 1.832755 -2.506210 -0.069133 13 1 0 -1.155063 -1.094679 -1.747614 14 1 0 -1.155090 1.094468 -1.747718 15 1 0 -0.435239 2.534122 -0.954419 16 1 0 -0.435143 -2.534253 -0.954234 17 16 0 -1.827253 -0.000001 0.416884 18 8 0 -1.374672 0.000078 1.754694 19 8 0 -3.096273 0.000002 -0.210605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482533 0.000000 3 C 2.521265 1.469103 0.000000 4 C 2.869037 2.464316 1.348326 0.000000 5 C 2.464316 2.869036 2.437468 1.455964 0.000000 6 C 1.469103 2.521265 2.831986 2.437468 1.348326 7 C 1.351770 2.483531 3.777535 4.218253 3.678425 8 C 2.483532 1.351771 2.445021 3.678425 4.218254 9 H 3.494363 2.186198 1.090399 2.131346 3.441012 10 H 3.957186 3.465892 2.134695 1.089538 2.183723 11 H 3.465892 3.957186 3.394611 2.183723 1.089538 12 H 2.186199 3.494363 3.922260 3.441012 2.131345 13 H 2.166329 2.817527 4.259929 4.947546 4.614206 14 H 2.817529 2.166329 3.456496 4.614204 4.947546 15 H 3.475904 2.137258 2.693752 4.034531 4.863827 16 H 2.137258 3.475904 4.648641 4.863826 4.034531 17 S 2.846787 2.846765 3.972344 4.778990 4.779005 18 O 3.277467 3.277438 3.969314 4.529989 4.530014 19 O 3.890559 3.890524 5.148362 6.070253 6.070277 6 7 8 9 10 6 C 0.000000 7 C 2.445022 0.000000 8 C 3.777536 2.927857 0.000000 9 H 3.922260 4.654312 2.643277 0.000000 10 H 3.394611 5.305714 4.576932 2.493283 0.000000 11 H 2.134695 4.576932 5.305714 4.306584 2.459921 12 H 1.090399 2.643279 4.654313 5.012439 4.306584 13 H 3.456498 1.083790 2.753924 4.970887 6.032007 14 H 4.259931 2.753929 1.083791 3.706313 5.567761 15 H 4.648642 4.001566 1.083076 2.434654 4.755458 16 H 2.693752 1.083076 4.001566 5.597540 5.923022 17 S 3.972380 2.568612 2.568570 4.462337 5.741415 18 O 3.969368 3.367452 3.367402 4.460342 5.358892 19 O 5.148417 3.225629 3.225550 5.531314 7.050601 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567763 3.706316 0.000000 14 H 6.032007 4.970890 2.189147 0.000000 15 H 5.923022 5.597542 3.783584 1.794467 0.000000 16 H 4.755459 2.434656 1.794467 3.783591 5.068375 17 S 5.741437 4.462393 2.516985 2.516976 3.199993 18 O 5.358927 4.460427 3.675988 3.675976 3.826644 19 O 7.050636 5.531404 2.707217 2.707169 3.749150 16 17 18 19 16 H 0.000000 17 S 3.200058 0.000000 18 O 3.826727 1.412291 0.000000 19 O 3.749273 1.415682 2.612721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008072 0.6858220 0.6445495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5371332470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142899367506E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=9.74D-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=9.15D-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 0.000189933 -0.000238166 -0.000630890 2 6 0.000189987 0.000238239 -0.000631001 3 6 0.000258536 0.000010468 0.000122477 4 6 0.000067286 0.000043115 0.000374415 5 6 0.000067278 -0.000043150 0.000374345 6 6 0.000258481 -0.000010437 0.000122402 7 6 0.003509002 -0.001828706 -0.005015035 8 6 0.003509287 0.001828632 -0.005015666 9 1 0.000017158 0.000000724 0.000040969 10 1 -0.000009950 -0.000004275 0.000067570 11 1 -0.000009950 0.000004268 0.000067555 12 1 0.000017151 -0.000000721 0.000040954 13 1 0.000085815 -0.000076596 -0.000005255 14 1 0.000085824 0.000076599 -0.000005272 15 1 0.000567796 0.000159856 -0.000853551 16 1 0.000567763 -0.000159884 -0.000853480 17 16 -0.008191142 -0.000000073 0.009385752 18 8 -0.000250009 0.000000202 0.002762605 19 8 -0.000930245 -0.000000097 -0.000348895 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385752 RMS 0.002090597 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 = 0.006532878 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70986 # 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 0.695102 -0.741968 -0.678443 2 6 0 0.695074 0.741899 -0.678496 3 6 0 1.852460 1.415993 -0.072953 4 6 0 2.896084 0.728211 0.431872 5 6 0 2.896114 -0.728114 0.431919 6 6 0 1.852519 -1.415973 -0.072859 7 6 0 -0.354546 -1.468719 -1.118962 8 6 0 -0.354599 1.468580 -1.119075 9 1 0 1.833211 2.506238 -0.067961 10 1 0 3.763115 1.229945 0.860316 11 1 0 3.763167 -1.229784 0.860396 12 1 0 1.833315 -2.506219 -0.067796 13 1 0 -1.153193 -1.095911 -1.749081 14 1 0 -1.153219 1.095700 -1.749185 15 1 0 -0.416652 2.541117 -0.982668 16 1 0 -0.416556 -2.541249 -0.982480 17 16 0 -1.835906 -0.000001 0.426888 18 8 0 -1.375440 0.000079 1.760719 19 8 0 -3.098294 0.000002 -0.211210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483867 0.000000 3 C 2.522477 1.469907 0.000000 4 C 2.870286 2.465268 1.347977 0.000000 5 C 2.465268 2.870285 2.437479 1.456325 0.000000 6 C 1.469907 2.522476 2.831965 2.437479 1.347977 7 C 1.350550 2.486473 3.779758 4.218789 3.677026 8 C 2.486473 1.350551 2.442999 3.677026 4.218789 9 H 3.495543 2.186550 1.090427 2.130942 3.441029 10 H 3.958399 3.466844 2.134527 1.089516 2.183852 11 H 3.466844 3.958398 3.394418 2.183852 1.089516 12 H 2.186550 3.495543 3.922261 3.441029 2.130942 13 H 2.165118 2.817763 4.260636 4.947789 4.613992 14 H 2.817765 2.165118 3.456364 4.613990 4.947788 15 H 3.479540 2.136736 2.691163 4.032588 4.864499 16 H 2.136735 3.479539 4.651391 4.864498 4.032588 17 S 2.859769 2.859747 3.982327 4.787697 4.787712 18 O 3.284401 3.284371 3.973223 4.532320 4.532344 19 O 3.893415 3.893380 5.151127 6.072594 6.072618 6 7 8 9 10 6 C 0.000000 7 C 2.443000 0.000000 8 C 3.779759 2.937299 0.000000 9 H 3.922261 4.657378 2.639713 0.000000 10 H 3.394418 5.306172 4.574987 2.493021 0.000000 11 H 2.134527 4.574987 5.306173 4.306325 2.459729 12 H 1.090427 2.639714 4.657379 5.012457 4.306326 13 H 3.456365 1.083454 2.758854 4.971946 6.032300 14 H 4.260637 2.758859 1.083454 3.706062 5.567572 15 H 4.651392 4.012633 1.082956 2.428948 4.752496 16 H 2.691163 1.082956 4.012633 5.601332 5.923467 17 S 3.982362 2.596385 2.596345 4.470853 5.748884 18 O 3.973277 3.390008 3.389960 4.463221 5.359855 19 O 5.151181 3.241806 3.241729 5.533667 7.052649 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567574 3.706064 0.000000 14 H 6.032300 4.971949 2.191611 0.000000 15 H 5.923467 5.601334 3.789176 1.794244 0.000000 16 H 4.752496 2.428950 1.794244 3.789183 5.082366 17 S 5.748906 4.470909 2.530209 2.530201 3.233947 18 O 5.359890 4.463306 3.683650 3.683638 3.860352 19 O 7.052684 5.533758 2.710994 2.710948 3.774072 16 17 18 19 16 H 0.000000 17 S 3.234009 0.000000 18 O 3.860433 1.411075 0.000000 19 O 3.774192 1.414493 2.618535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868409 0.6832856 0.6432009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2234273444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233368078182E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000283401 -0.000189261 -0.000688866 2 6 0.000283449 0.000189315 -0.000688965 3 6 0.000256516 -0.000007929 0.000090369 4 6 0.000065128 0.000029927 0.000402071 5 6 0.000065126 -0.000029953 0.000402004 6 6 0.000256474 0.000007955 0.000090300 7 6 0.003280063 -0.001469192 -0.004801401 8 6 0.003280313 0.001469086 -0.004801936 9 1 0.000015332 -0.000001039 0.000036880 10 1 -0.000012673 -0.000003037 0.000072434 11 1 -0.000012671 0.000003032 0.000072419 12 1 0.000015327 0.000001042 0.000036866 13 1 0.000102885 -0.000057371 -0.000052257 14 1 0.000102893 0.000057369 -0.000052271 15 1 0.000523338 0.000118373 -0.000805754 16 1 0.000523306 -0.000118402 -0.000805692 17 16 -0.007688856 -0.000000070 0.008933279 18 8 -0.000456695 0.000000217 0.002746543 19 8 -0.000882656 -0.000000063 -0.000186021 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933279 RMS 0.001978038 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 = 0.006031245 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95413 # 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 0.696089 -0.742503 -0.680681 2 6 0 0.696061 0.742435 -0.680734 3 6 0 1.853328 1.415943 -0.072677 4 6 0 2.896232 0.728353 0.433138 5 6 0 2.896262 -0.728256 0.433186 6 6 0 1.853386 -1.415923 -0.072583 7 6 0 -0.344643 -1.472661 -1.133467 8 6 0 -0.344695 1.472521 -1.133582 9 1 0 1.833754 2.506199 -0.066690 10 1 0 3.762616 1.229878 0.863076 11 1 0 3.762668 -1.229716 0.863155 12 1 0 1.833858 -2.506179 -0.066526 13 1 0 -1.150353 -1.096643 -1.752052 14 1 0 -1.150380 1.096430 -1.752156 15 1 0 -0.398621 2.547024 -1.010867 16 1 0 -0.398527 -2.547157 -1.010677 17 16 0 -1.844491 -0.000001 0.436966 18 8 0 -1.376742 0.000079 1.767066 19 8 0 -3.100331 0.000001 -0.211471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484937 0.000000 3 C 2.523442 1.470582 0.000000 4 C 2.871347 2.466102 1.347694 0.000000 5 C 2.466103 2.871347 2.437458 1.456609 0.000000 6 C 1.470582 2.523441 2.831866 2.437458 1.347694 7 C 1.349544 2.488911 3.781585 4.219240 3.675868 8 C 2.488912 1.349545 2.441316 3.675868 4.219240 9 H 3.496474 2.186838 1.090448 2.130593 3.441003 10 H 3.959426 3.467666 2.134394 1.089493 2.183956 11 H 3.467667 3.959426 3.394242 2.183956 1.089493 12 H 2.186838 3.496473 3.922176 3.441003 2.130593 13 H 2.163932 2.817654 4.260925 4.947779 4.613683 14 H 2.817656 2.163932 3.456153 4.613682 4.947779 15 H 3.482585 2.136319 2.689018 4.030977 4.865080 16 H 2.136319 3.482585 4.653692 4.865079 4.030977 17 S 2.873150 2.873129 3.992305 4.796350 4.796365 18 O 3.292343 3.292314 3.977772 4.535201 4.535226 19 O 3.896702 3.896667 5.153920 6.074931 6.074955 6 7 8 9 10 6 C 0.000000 7 C 2.441316 0.000000 8 C 3.781585 2.945182 0.000000 9 H 3.922176 4.659909 2.636738 0.000000 10 H 3.394242 5.306550 4.573350 2.492784 0.000000 11 H 2.134394 4.573350 5.306551 4.306087 2.459594 12 H 1.090448 2.636739 4.659910 5.012378 4.306087 13 H 3.456154 1.083146 2.762642 4.972505 6.032318 14 H 4.260926 2.762647 1.083146 3.705846 5.567295 15 H 4.653693 4.021916 1.082831 2.424177 4.749993 16 H 2.689019 1.082831 4.021917 5.604515 5.923854 17 S 3.992339 2.623839 2.623801 4.479307 5.756199 18 O 3.977826 3.412812 3.412765 4.466607 5.361213 19 O 5.153974 3.257703 3.257627 5.535990 7.054594 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567297 3.705848 0.000000 14 H 6.032318 4.972507 2.193073 0.000000 15 H 5.923855 5.604517 3.793515 1.794121 0.000000 16 H 4.749994 2.424179 1.794121 3.793521 5.094180 17 S 5.756221 4.479363 2.544847 2.544840 3.267124 18 O 5.361249 4.466693 3.692999 3.692987 3.893656 19 O 7.054629 5.536080 2.716327 2.716281 3.798104 16 17 18 19 16 H 0.000000 17 S 3.267183 0.000000 18 O 3.893735 1.409949 0.000000 19 O 3.798223 1.413366 2.623999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731318 0.6806609 0.6418810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9109276996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318170427346E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000374913 -0.000148220 -0.000750706 2 6 0.000374956 0.000148255 -0.000750793 3 6 0.000254791 -0.000016987 0.000058081 4 6 0.000056721 0.000020289 0.000426312 5 6 0.000056724 -0.000020304 0.000426248 6 6 0.000254760 0.000017006 0.000058022 7 6 0.003019996 -0.001119287 -0.004527835 8 6 0.003020216 0.001119159 -0.004528279 9 1 0.000013882 -0.000001999 0.000032227 10 1 -0.000015508 -0.000002159 0.000076798 11 1 -0.000015506 0.000002156 0.000076784 12 1 0.000013879 0.000002002 0.000032214 13 1 0.000115665 -0.000035426 -0.000091128 14 1 0.000115673 0.000035421 -0.000091138 15 1 0.000469217 0.000079922 -0.000743683 16 1 0.000469187 -0.000079953 -0.000743630 17 16 -0.007087152 -0.000000072 0.008364389 18 8 -0.000661914 0.000000229 0.002696353 19 8 -0.000830498 -0.000000031 -0.000020234 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364389 RMS 0.001844495 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 = 0.005661196 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19840 # 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 0.697484 -0.742928 -0.683294 2 6 0 0.697456 0.742860 -0.683348 3 6 0 1.854247 1.415876 -0.072496 4 6 0 2.896362 0.728466 0.434586 5 6 0 2.896393 -0.728369 0.434633 6 6 0 1.854306 -1.415856 -0.072403 7 6 0 -0.334899 -1.475803 -1.148162 8 6 0 -0.334950 1.475663 -1.148278 9 1 0 1.834298 2.506133 -0.065508 10 1 0 3.761963 1.229830 0.866228 11 1 0 3.762015 -1.229669 0.866307 12 1 0 1.834402 -2.506113 -0.065345 13 1 0 -1.146596 -1.096719 -1.756481 14 1 0 -1.146622 1.096506 -1.756586 15 1 0 -0.381369 2.551810 -1.038773 16 1 0 -0.381276 -2.551944 -1.038581 17 16 0 -1.852968 -0.000001 0.447088 18 8 0 -1.378654 0.000080 1.773761 19 8 0 -3.102400 0.000001 -0.211341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485787 0.000000 3 C 2.524204 1.471141 0.000000 4 C 2.872233 2.466814 1.347467 0.000000 5 C 2.466814 2.872232 2.437424 1.456835 0.000000 6 C 1.471141 2.524204 2.831731 2.437424 1.347467 7 C 1.348711 2.490838 3.783018 4.219590 3.674934 8 C 2.490838 1.348712 2.439972 3.674934 4.219590 9 H 3.497199 2.187068 1.090462 2.130300 3.440958 10 H 3.960280 3.468360 2.134290 1.089470 2.184039 11 H 3.468361 3.960280 3.394088 2.184039 1.089470 12 H 2.187068 3.497199 3.922046 3.440958 2.130300 13 H 2.162759 2.817124 4.260750 4.947482 4.613287 14 H 2.817126 2.162760 3.455918 4.613286 4.947482 15 H 3.485052 2.136000 2.687382 4.029751 4.865617 16 H 2.135999 3.485052 4.655586 4.865616 4.029751 17 S 2.886955 2.886934 4.002264 4.804889 4.804904 18 O 3.301444 3.301415 3.983064 4.538689 4.538714 19 O 3.900487 3.900453 5.156775 6.077255 6.077279 6 7 8 9 10 6 C 0.000000 7 C 2.439973 0.000000 8 C 3.783018 2.951466 0.000000 9 H 3.922046 4.661906 2.634368 0.000000 10 H 3.394088 5.306834 4.572019 2.492584 0.000000 11 H 2.134290 4.572020 5.306834 4.305878 2.459498 12 H 1.090462 2.634369 4.661907 5.012247 4.305878 13 H 3.455919 1.082871 2.765109 4.972490 6.032029 14 H 4.260751 2.765113 1.082871 3.705762 5.566968 15 H 4.655587 4.029367 1.082700 2.420436 4.748038 16 H 2.687382 1.082700 4.029367 5.607119 5.924233 17 S 4.002298 2.650914 2.650878 4.487693 5.763298 18 O 3.983118 3.435882 3.435836 4.470601 5.363007 19 O 5.156829 3.273331 3.273256 5.538316 7.056423 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566969 3.705763 0.000000 14 H 6.032028 4.972491 2.193225 0.000000 15 H 5.924233 5.607120 3.796372 1.794095 0.000000 16 H 4.748038 2.420437 1.794095 3.796377 5.103754 17 S 5.763320 4.487748 2.560754 2.560748 3.299261 18 O 5.363043 4.470687 3.703974 3.703962 3.926353 19 O 7.056458 5.538406 2.723127 2.723081 3.821044 16 17 18 19 16 H 0.000000 17 S 3.299318 0.000000 18 O 3.926430 1.408912 0.000000 19 O 3.821160 1.412306 2.629055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596690 0.6779489 0.6405890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995948088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396705851915E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-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 0.000460002 -0.000114959 -0.000812565 2 6 0.000460039 0.000114976 -0.000812640 3 6 0.000254284 -0.000018506 0.000024587 4 6 0.000042601 0.000013768 0.000447662 5 6 0.000042608 -0.000013774 0.000447603 6 6 0.000254262 0.000018519 0.000024537 7 6 0.002747247 -0.000799377 -0.004216637 8 6 0.002747437 0.000799232 -0.004216993 9 1 0.000012949 -0.000002305 0.000027024 10 1 -0.000018540 -0.000001619 0.000080836 11 1 -0.000018537 0.000001618 0.000080823 12 1 0.000012948 0.000002307 0.000027013 13 1 0.000124038 -0.000013199 -0.000121387 14 1 0.000124045 0.000013192 -0.000121395 15 1 0.000410870 0.000046976 -0.000673677 16 1 0.000410843 -0.000047007 -0.000673634 17 16 -0.006431991 -0.000000077 0.007726765 18 8 -0.000856814 0.000000236 0.002622323 19 8 -0.000778293 -0.000000002 0.000139754 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726765 RMS 0.001700764 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 = 0.005332266 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # 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 0.699319 -0.743261 -0.686352 2 6 0 0.699291 0.743193 -0.686406 3 6 0 1.855239 1.415810 -0.072432 4 6 0 2.896451 0.728558 0.436241 5 6 0 2.896481 -0.728461 0.436288 6 6 0 1.855297 -1.415790 -0.072339 7 6 0 -0.325325 -1.478150 -1.163003 8 6 0 -0.325375 1.478010 -1.163120 9 1 0 1.834867 2.506060 -0.064456 10 1 0 3.761119 1.229793 0.869836 11 1 0 3.761172 -1.229632 0.869914 12 1 0 1.834971 -2.506041 -0.064293 13 1 0 -1.141981 -1.096039 -1.762295 14 1 0 -1.142007 1.095826 -1.762400 15 1 0 -0.365078 2.555489 -1.066154 16 1 0 -0.364985 -2.555624 -1.065960 17 16 0 -1.861288 -0.000001 0.457218 18 8 0 -1.381251 0.000081 1.780824 19 8 0 -3.104512 0.000001 -0.210778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486453 0.000000 3 C 2.524804 1.471595 0.000000 4 C 2.872951 2.467399 1.347289 0.000000 5 C 2.467399 2.872951 2.437392 1.457019 0.000000 6 C 1.471595 2.524804 2.831600 2.437392 1.347289 7 C 1.348018 2.492257 3.784073 4.219831 3.674207 8 C 2.492258 1.348019 2.438964 3.674207 4.219831 9 H 3.497758 2.187248 1.090470 2.130064 3.440915 10 H 3.960970 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960970 3.393959 2.184107 1.089447 12 H 2.187248 3.497758 3.921912 3.440915 2.130064 13 H 2.161595 2.816131 4.260088 4.946882 4.612814 14 H 2.816132 2.161595 3.455700 4.612814 4.946882 15 H 3.486967 2.135769 2.686291 4.028950 4.866151 16 H 2.135769 3.486967 4.657122 4.866151 4.028950 17 S 2.901189 2.901169 4.012184 4.813244 4.813259 18 O 3.311840 3.311811 3.989200 4.542831 4.542856 19 O 3.904835 3.904801 5.159727 6.079554 6.079578 6 7 8 9 10 6 C 0.000000 7 C 2.438965 0.000000 8 C 3.784074 2.956160 0.000000 9 H 3.921912 4.663386 2.632603 0.000000 10 H 3.393960 5.307016 4.570991 2.492431 0.000000 11 H 2.134210 4.570992 5.307016 4.305705 2.459425 12 H 1.090470 2.632603 4.663387 5.012101 4.305705 13 H 3.455701 1.082630 2.766149 4.971861 6.031418 14 H 4.260089 2.766153 1.082630 3.705881 5.566621 15 H 4.657123 4.034998 1.082562 2.417767 4.746686 16 H 2.686291 1.082562 4.034998 5.609190 5.924646 17 S 4.012218 2.677541 2.677506 4.496004 5.770105 18 O 3.989254 3.459229 3.459184 4.475311 5.365265 19 O 5.159781 3.288700 3.288626 5.540686 7.058116 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566622 3.705882 0.000000 14 H 6.031417 4.971862 2.191865 0.000000 15 H 5.924647 5.609191 3.797611 1.794156 0.000000 16 H 4.746687 2.417768 1.794156 3.797615 5.111114 17 S 5.770127 4.496058 2.577778 2.577772 3.330141 18 O 5.365302 4.475398 3.716506 3.716494 3.958283 19 O 7.058151 5.540776 2.731307 2.731261 3.842745 16 17 18 19 16 H 0.000000 17 S 3.330196 0.000000 18 O 3.958359 1.407966 0.000000 19 O 3.842859 1.411320 2.633648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464396 0.6751531 0.6393234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2893116286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468804686255E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-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= 56 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 0.000534519 -0.000088710 -0.000869880 2 6 0.000534550 0.000088709 -0.000869941 3 6 0.000255300 -0.000014959 -0.000011090 4 6 0.000023687 0.000009713 0.000466398 5 6 0.000023699 -0.000009711 0.000466346 6 6 0.000255289 0.000014966 -0.000011132 7 6 0.002475605 -0.000523229 -0.003885507 8 6 0.002475768 0.000523076 -0.003885787 9 1 0.000012640 -0.000002145 0.000021180 10 1 -0.000021790 -0.000001359 0.000084573 11 1 -0.000021786 0.000001359 0.000084561 12 1 0.000012640 0.000002146 0.000021171 13 1 0.000128254 0.000007112 -0.000143108 14 1 0.000128261 -0.000007120 -0.000143111 15 1 0.000352770 0.000020758 -0.000600881 16 1 0.000352746 -0.000020788 -0.000600844 17 16 -0.005759001 -0.000000090 0.007057826 18 8 -0.001034343 0.000000245 0.002532038 19 8 -0.000728809 0.000000026 0.000287186 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057826 RMS 0.001554879 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 = 0.004995880 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 = 2.68691 # 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 0.701616 -0.743518 -0.689910 2 6 0 0.701588 0.743450 -0.689964 3 6 0 1.856321 1.415762 -0.072516 4 6 0 2.896472 0.728634 0.438127 5 6 0 2.896502 -0.728538 0.438174 6 6 0 1.856380 -1.415742 -0.072423 7 6 0 -0.315935 -1.479736 -1.177933 8 6 0 -0.315985 1.479595 -1.178052 9 1 0 1.835495 2.505997 -0.063595 10 1 0 3.760047 1.229761 0.873967 11 1 0 3.760099 -1.229600 0.874045 12 1 0 1.835600 -2.505977 -0.063432 13 1 0 -1.136587 -1.094568 -1.769389 14 1 0 -1.136612 1.094354 -1.769494 15 1 0 -0.349870 2.558119 -1.092803 16 1 0 -0.349779 -2.558255 -1.092607 17 16 0 -1.869400 -0.000002 0.467312 18 8 0 -1.384599 0.000081 1.788271 19 8 0 -3.106681 0.000002 -0.209742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873515 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831503 2.437376 1.347150 7 C 1.347439 2.493195 3.784779 4.219965 3.673670 8 C 2.493195 1.347440 2.438278 3.673670 4.219965 9 H 3.498185 2.187386 1.090471 2.129886 3.440890 10 H 3.961507 3.469373 2.134150 1.089425 2.184161 11 H 3.469373 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498185 3.921804 3.440890 2.129886 13 H 2.160440 2.814668 4.258947 4.945983 4.612279 14 H 2.814669 2.160440 3.455530 4.612278 4.945983 15 H 3.488374 2.135619 2.685749 4.028585 4.866717 16 H 2.135619 3.488373 4.658355 4.866717 4.028585 17 S 2.915837 2.915817 4.022039 4.821337 4.821352 18 O 3.323645 3.323616 3.996279 4.547663 4.547689 19 O 3.909796 3.909762 5.162809 6.081815 6.081839 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784779 2.959331 0.000000 9 H 3.921804 4.664383 2.631422 0.000000 10 H 3.393860 5.307099 4.570255 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459360 12 H 1.090471 2.631423 4.664384 5.011974 4.305572 13 H 3.455531 1.082425 2.765751 4.970621 6.030494 14 H 4.258948 2.765754 1.082425 3.706245 5.566282 15 H 4.658356 4.038895 1.082419 2.416156 4.745960 16 H 2.685749 1.082419 4.038895 5.610788 5.925128 17 S 4.022073 2.703646 2.703613 4.504236 5.776535 18 O 3.996333 3.482854 3.482810 4.480851 5.368002 19 O 5.162863 3.303828 3.303756 5.543147 7.059652 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566283 3.706246 0.000000 14 H 6.030493 4.970622 2.188922 0.000000 15 H 5.925129 5.610789 3.797211 1.794291 0.000000 16 H 4.745961 2.416157 1.794291 3.797215 5.116374 17 S 5.776556 4.504290 2.595751 2.595746 3.359600 18 O 5.368039 4.480939 3.730511 3.730500 3.989337 19 O 7.059687 5.543237 2.740776 2.740731 3.863129 16 17 18 19 16 H 0.000000 17 S 3.359652 0.000000 18 O 3.989411 1.407112 0.000000 19 O 3.863242 1.410413 2.637730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334274 0.6722804 0.6380821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798953137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534601967018E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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= 56 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 0.000595043 -0.000068335 -0.000918327 2 6 0.000595070 0.000068319 -0.000918377 3 6 0.000257681 -0.000008924 -0.000049339 4 6 0.000001187 0.000007440 0.000482429 5 6 0.000001201 -0.000007432 0.000482382 6 6 0.000257678 0.000008925 -0.000049372 7 6 0.002215259 -0.000298658 -0.003548597 8 6 0.002215397 0.000298502 -0.003548811 9 1 0.000013011 -0.000001713 0.000014631 10 1 -0.000025224 -0.000001300 0.000087907 11 1 -0.000025220 0.000001301 0.000087896 12 1 0.000013012 0.000001714 0.000014623 13 1 0.000128828 0.000023806 -0.000156754 14 1 0.000128834 -0.000023814 -0.000156755 15 1 0.000298324 0.000001482 -0.000529308 16 1 0.000298303 -0.000001511 -0.000529280 17 16 -0.005095837 -0.000000105 0.006386991 18 8 -0.001189227 0.000000252 0.002430951 19 8 -0.000683320 0.000000050 0.000417110 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386991 RMS 0.001412681 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 = 0.004632858 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93116 # 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 0.704380 -0.743714 -0.694008 2 6 0 0.704352 0.743645 -0.694062 3 6 0 1.857514 1.415740 -0.072788 4 6 0 2.896398 0.728700 0.440269 5 6 0 2.896428 -0.728604 0.440316 6 6 0 1.857573 -1.415720 -0.072695 7 6 0 -0.306741 -1.480627 -1.192883 8 6 0 -0.306791 1.480486 -1.193002 9 1 0 1.836226 2.505954 -0.063006 10 1 0 3.758703 1.229728 0.878681 11 1 0 3.758755 -1.229567 0.878759 12 1 0 1.836331 -2.505934 -0.062843 13 1 0 -1.130507 -1.092345 -1.777622 14 1 0 -1.130533 1.092131 -1.777727 15 1 0 -0.335803 2.559802 -1.118541 16 1 0 -0.335712 -2.559940 -1.118344 17 16 0 -1.877250 -0.000002 0.477323 18 8 0 -1.388751 0.000082 1.796111 19 8 0 -3.108919 0.000002 -0.208205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.525643 1.472235 0.000000 4 C 2.873940 2.468196 1.347045 0.000000 5 C 2.468197 2.873939 2.437382 1.457304 0.000000 6 C 1.472235 2.525643 2.831461 2.437382 1.347045 7 C 1.346954 2.493696 3.785176 4.220002 3.673306 8 C 2.493697 1.346954 2.437886 3.673305 4.220002 9 H 3.498511 2.187488 1.090466 2.129761 3.440890 10 H 3.961908 3.469705 2.134107 1.089405 2.184203 11 H 3.469706 3.961907 3.393790 2.184203 1.089405 12 H 2.187488 3.498511 3.921744 3.440890 2.129761 13 H 2.159299 2.812769 4.257372 4.944816 4.611699 14 H 2.812770 2.159300 3.455425 4.611698 4.944816 15 H 3.489331 2.135540 2.685725 4.028641 4.867337 16 H 2.135540 3.489330 4.659341 4.867337 4.028641 17 S 2.930860 2.930841 4.031800 4.829089 4.829103 18 O 3.336933 3.336905 4.004386 4.553207 4.553233 19 O 3.915401 3.915367 5.166053 6.084024 6.084048 6 7 8 9 10 6 C 0.000000 7 C 2.437886 0.000000 8 C 3.785177 2.961113 0.000000 9 H 3.921744 4.664951 2.630779 0.000000 10 H 3.393790 5.307093 4.569791 2.492277 0.000000 11 H 2.134107 4.569791 5.307093 4.305480 2.459294 12 H 1.090466 2.630780 4.664951 5.011888 4.305480 13 H 3.455426 1.082254 2.764009 4.968820 6.029290 14 H 4.257373 2.764011 1.082254 3.706862 5.565974 15 H 4.659342 4.041218 1.082271 2.415526 4.745838 16 H 2.685725 1.082271 4.041218 5.611982 5.925701 17 S 4.031834 2.729164 2.729133 4.512392 5.782499 18 O 4.004442 3.506755 3.506712 4.487336 5.371219 19 O 5.166107 3.318742 3.318671 5.545749 7.061004 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565975 3.706862 0.000000 14 H 6.029290 4.968820 2.184476 0.000000 15 H 5.925701 5.611983 3.795276 1.794486 0.000000 16 H 4.745838 2.415527 1.794486 3.795279 5.119742 17 S 5.782520 4.512445 2.614501 2.614497 3.387542 18 O 5.371256 4.487425 3.745885 3.745874 4.019461 19 O 7.061039 5.545839 2.751436 2.751392 3.882198 16 17 18 19 16 H 0.000000 17 S 3.387592 0.000000 18 O 4.019534 1.406355 0.000000 19 O 3.882309 1.409594 2.641261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206130 0.6693409 0.6368619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6711112401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594432679327E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000639354 -0.000052714 -0.000954519 2 6 0.000639376 0.000052684 -0.000954560 3 6 0.000260987 -0.000002612 -0.000089599 4 6 -0.000023523 0.000006377 0.000495269 5 6 -0.000023508 -0.000006364 0.000495230 6 6 0.000260990 0.000002608 -0.000089624 7 6 0.001973365 -0.000127922 -0.003217111 8 6 0.001973477 0.000127767 -0.003217266 9 1 0.000014042 -0.000001182 0.000007424 10 1 -0.000028751 -0.000001368 0.000090635 11 1 -0.000028747 0.000001370 0.000090625 12 1 0.000014043 0.000001182 0.000007418 13 1 0.000126365 0.000035857 -0.000163259 14 1 0.000126370 -0.000035866 -0.000163258 15 1 0.000249797 -0.000011408 -0.000461814 16 1 0.000249780 0.000011381 -0.000461793 17 16 -0.004463452 -0.000000121 0.005737044 18 8 -0.001317949 0.000000258 0.002322946 19 8 -0.000642016 0.000000072 0.000526213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737044 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 = 0.004246131 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17540 # 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 0.707599 -0.743861 -0.698664 2 6 0 0.707571 0.743792 -0.698718 3 6 0 1.858834 1.415750 -0.073291 4 6 0 2.896202 0.728759 0.442686 5 6 0 2.896233 -0.728662 0.442733 6 6 0 1.858892 -1.415730 -0.073198 7 6 0 -0.297750 -1.480924 -1.207775 8 6 0 -0.297799 1.480781 -1.207894 9 1 0 1.837107 2.505938 -0.062784 10 1 0 3.757047 1.229691 0.884025 11 1 0 3.757100 -1.229530 0.884102 12 1 0 1.837212 -2.505918 -0.062622 13 1 0 -1.123852 -1.089479 -1.786822 14 1 0 -1.123878 1.089265 -1.786928 15 1 0 -0.322858 2.560679 -1.143233 16 1 0 -0.322768 -2.560817 -1.143035 17 16 0 -1.884791 -0.000002 0.487202 18 8 0 -1.393745 0.000083 1.804342 19 8 0 -3.111234 0.000002 -0.206154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437412 1.457420 0.000000 6 C 1.472444 2.525936 2.831480 2.437412 1.346968 7 C 1.346544 2.493826 3.785317 4.219958 3.673091 8 C 2.493827 1.346545 2.437749 3.673091 4.219958 9 H 3.498760 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921742 3.440920 2.129683 13 H 2.158183 2.810510 4.255441 4.943434 4.611095 14 H 2.810511 2.158184 3.455389 4.611094 4.943433 15 H 3.489909 2.135522 2.686153 4.029072 4.868017 16 H 2.135522 3.489908 4.660131 4.868017 4.029072 17 S 2.946199 2.946180 4.041439 4.836421 4.836436 18 O 3.351737 3.351708 4.013587 4.559465 4.559491 19 O 3.921656 3.921622 5.169485 6.086163 6.086187 6 7 8 9 10 6 C 0.000000 7 C 2.437749 0.000000 8 C 3.785317 2.961705 0.000000 9 H 3.921742 4.665157 2.630599 0.000000 10 H 3.393747 5.307018 4.569568 2.492272 0.000000 11 H 2.134077 4.569568 5.307018 4.305425 2.459221 12 H 1.090455 2.630599 4.665157 5.011856 4.305425 13 H 3.455389 1.082114 2.761116 4.966550 6.027865 14 H 4.255442 2.761118 1.082114 3.707704 5.565711 15 H 4.660132 4.042196 1.082122 2.415743 4.746254 16 H 2.686153 1.082122 4.042196 5.612844 5.926366 17 S 4.041472 2.754047 2.754018 4.520481 5.787914 18 O 4.013643 3.530926 3.530883 4.494872 5.374902 19 O 5.169539 3.333479 3.333408 5.548545 7.062146 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565711 3.707704 0.000000 14 H 6.027864 4.966550 2.178744 0.000000 15 H 5.926367 5.612845 3.792025 1.794724 0.000000 16 H 4.746254 2.415744 1.794724 3.792028 5.121496 17 S 5.787935 4.520534 2.633852 2.633848 3.413948 18 O 5.374941 4.494962 3.762506 3.762495 4.048661 19 O 7.062182 5.548636 2.763181 2.763137 3.900029 16 17 18 19 16 H 0.000000 17 S 3.413996 0.000000 18 O 4.048733 1.405697 0.000000 19 O 3.900140 1.408867 2.644214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079737 0.6663472 0.6356590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626822614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648747013497E-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= 56 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000666750 -0.000040835 -0.000976458 2 6 0.000666766 0.000040794 -0.000976489 3 6 0.000264580 0.000002427 -0.000130379 4 6 -0.000048969 0.000006102 0.000504102 5 6 -0.000048953 -0.000006086 0.000504069 6 6 0.000264587 -0.000002436 -0.000130398 7 6 0.001754218 -0.000008279 -0.002899614 8 6 0.001754307 0.000008128 -0.002899721 9 1 0.000015617 -0.000000677 -0.000000203 10 1 -0.000032234 -0.000001504 0.000092524 11 1 -0.000032230 0.000001507 0.000092517 12 1 0.000015619 0.000000676 -0.000000208 13 1 0.000121600 0.000042983 -0.000163869 14 1 0.000121604 -0.000042992 -0.000163866 15 1 0.000208351 -0.000018929 -0.000400181 16 1 0.000208338 0.000018904 -0.000400166 17 16 -0.003876915 -0.000000138 0.005124895 18 8 -0.001418717 0.000000262 0.002210744 19 8 -0.000604319 0.000000092 0.000612702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124895 RMS 0.001154001 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 = 0.003855444 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41965 # 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 0.711242 -0.743969 -0.703875 2 6 0 0.711215 0.743901 -0.703929 3 6 0 1.860293 1.415788 -0.074066 4 6 0 2.895862 0.728811 0.445388 5 6 0 2.895893 -0.728714 0.445434 6 6 0 1.860352 -1.415768 -0.073973 7 6 0 -0.288957 -1.480747 -1.222535 8 6 0 -0.289006 1.480604 -1.222655 9 1 0 1.838189 2.505950 -0.063028 10 1 0 3.755046 1.229651 0.890021 11 1 0 3.755099 -1.229489 0.890098 12 1 0 1.838294 -2.505930 -0.062866 13 1 0 -1.116740 -1.086136 -1.796805 14 1 0 -1.116765 1.085921 -1.796910 15 1 0 -0.310950 2.560911 -1.166787 16 1 0 -0.310860 -2.561051 -1.166588 17 16 0 -1.891981 -0.000002 0.496908 18 8 0 -1.399594 0.000084 1.812953 19 8 0 -3.113633 0.000002 -0.203590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831557 2.437466 1.346913 7 C 1.346198 2.493663 3.785258 4.219857 3.673003 8 C 2.493663 1.346198 2.437815 3.673002 4.219857 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962375 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921796 3.440977 2.129644 13 H 2.157103 2.807994 4.253255 4.941906 4.610489 14 H 2.807995 2.157103 3.455413 4.610489 4.941906 15 H 3.490186 2.135553 2.686939 4.029807 4.868751 16 H 2.135552 3.490186 4.660769 4.868750 4.029807 17 S 2.961779 2.961761 4.050930 4.843270 4.843285 18 O 3.368036 3.368008 4.023919 4.566424 4.566450 19 O 3.928543 3.928509 5.173119 6.088215 6.088240 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785258 2.961351 0.000000 9 H 3.921796 4.665079 2.630785 0.000000 10 H 3.393729 5.306893 4.569544 2.492305 0.000000 11 H 2.134057 4.569544 5.306893 4.305403 2.459140 12 H 1.090442 2.630785 4.665080 5.011880 4.305403 13 H 3.455413 1.082002 2.757344 4.963937 6.026292 14 H 4.253255 2.757346 1.082002 3.708717 5.565501 15 H 4.660769 4.042103 1.081974 2.416630 4.747108 16 H 2.686939 1.081974 4.042103 5.613445 5.927112 17 S 4.050963 2.778268 2.778240 4.528520 5.792710 18 O 4.023975 3.555357 3.555314 4.503544 5.379029 19 O 5.173174 3.348083 3.348013 5.551583 7.063056 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565501 3.708717 0.000000 14 H 6.026291 4.963937 2.172057 0.000000 15 H 5.927112 5.613446 3.787766 1.794991 0.000000 16 H 4.747108 2.416630 1.794991 3.787769 5.121963 17 S 5.792732 4.528573 2.653641 2.653638 3.438869 18 O 5.379068 4.503635 3.780243 3.780231 4.076989 19 O 7.063092 5.551673 2.775899 2.775855 3.916763 16 17 18 19 16 H 0.000000 17 S 3.438915 0.000000 18 O 4.077061 1.405140 0.000000 19 O 3.916873 1.408237 2.646578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954858 0.6633135 0.6344688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0543252253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698046267365E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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= 56 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 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 0.000678102 -0.000031827 -0.000983613 2 6 0.000678111 0.000031777 -0.000983635 3 6 0.000267731 0.000005413 -0.000169477 4 6 -0.000073674 0.000006330 0.000507966 5 6 -0.000073659 -0.000006311 0.000507940 6 6 0.000267742 -0.000005427 -0.000169491 7 6 0.001559636 0.000066946 -0.002602275 8 6 0.001559702 -0.000067092 -0.002602342 9 1 0.000017540 -0.000000282 -0.000007851 10 1 -0.000035507 -0.000001665 0.000093358 11 1 -0.000035503 0.000001669 0.000093353 12 1 0.000017543 0.000000281 -0.000007855 13 1 0.000115237 0.000045591 -0.000160021 14 1 0.000115241 -0.000045601 -0.000160016 15 1 0.000174173 -0.000022294 -0.000345288 16 1 0.000174163 0.000022272 -0.000345279 17 16 -0.003346038 -0.000000158 0.004562088 18 8 -0.001491303 0.000000267 0.002096320 19 8 -0.000569238 0.000000109 0.000676119 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562088 RMS 0.001041370 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 = 0.003484320 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66390 # 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 0.715266 -0.744049 -0.709615 2 6 0 0.715239 0.743980 -0.709670 3 6 0 1.861900 1.415850 -0.075146 4 6 0 2.895360 0.728858 0.448373 5 6 0 2.895391 -0.728761 0.448420 6 6 0 1.861958 -1.415830 -0.075054 7 6 0 -0.280354 -1.480229 -1.237096 8 6 0 -0.280402 1.480085 -1.237217 9 1 0 1.839514 2.505987 -0.063819 10 1 0 3.752678 1.229607 0.896666 11 1 0 3.752731 -1.229446 0.896742 12 1 0 1.839619 -2.505967 -0.063657 13 1 0 -1.109282 -1.082509 -1.807387 14 1 0 -1.109307 1.082293 -1.807491 15 1 0 -0.299948 2.560670 -1.189155 16 1 0 -0.299859 -2.560811 -1.188956 17 16 0 -1.898796 -0.000003 0.506410 18 8 0 -1.406292 0.000085 1.821923 19 8 0 -3.116112 0.000003 -0.200533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437536 1.457619 0.000000 6 C 1.472705 2.526358 2.831680 2.437536 1.346875 7 C 1.345903 2.493289 3.785057 4.219720 3.673013 8 C 2.493289 1.345903 2.438030 3.673012 4.219719 9 H 3.499103 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470186 3.962490 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921898 3.441055 2.129633 13 H 2.156068 2.805338 4.250926 4.940310 4.609903 14 H 2.805339 2.156069 3.455481 4.609902 4.940309 15 H 3.490242 2.135620 2.687976 4.030760 4.869518 16 H 2.135619 3.490242 4.661288 4.869517 4.030760 17 S 2.977523 2.977505 4.060256 4.849591 4.849606 18 O 3.385769 3.385740 4.035386 4.574053 4.574080 19 O 3.936018 3.935984 5.176963 6.090165 6.090189 6 7 8 9 10 6 C 0.000000 7 C 2.438030 0.000000 8 C 3.785057 2.960315 0.000000 9 H 3.921898 4.664798 2.631232 0.000000 10 H 3.393729 5.306741 4.569675 2.492363 0.000000 11 H 2.134045 4.569675 5.306741 4.305407 2.459053 12 H 1.090426 2.631232 4.664799 5.011954 4.305407 13 H 3.455481 1.081912 2.753003 4.961122 6.024652 14 H 4.250927 2.753005 1.081913 3.709831 5.565345 15 H 4.661289 4.041231 1.081830 2.417989 4.748279 16 H 2.687976 1.081830 4.041232 5.613849 5.927913 17 S 4.060288 2.801828 2.801802 4.536530 5.796843 18 O 4.035443 3.580038 3.579995 4.513405 5.383567 19 O 5.177018 3.362600 3.362530 5.554897 7.063713 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565346 3.709830 0.000000 14 H 6.024652 4.961122 2.164802 0.000000 15 H 5.927913 5.613850 3.782854 1.795271 0.000000 16 H 4.748279 2.417989 1.795271 3.782856 5.121482 17 S 5.796865 4.536583 2.673726 2.673723 3.462413 18 O 5.383607 4.513497 3.798963 3.798950 4.104532 19 O 7.063750 5.554988 2.789477 2.789433 3.932578 16 17 18 19 16 H 0.000000 17 S 3.462457 0.000000 18 O 4.104604 1.404683 0.000000 19 O 3.932687 1.407703 2.648360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831276 0.6602540 0.6332864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7458076081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742838437731E-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= 56 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 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 0.000675516 -0.000024978 -0.000976722 2 6 0.000675519 0.000024922 -0.000976733 3 6 0.000269735 0.000006239 -0.000204446 4 6 -0.000096271 0.000006887 0.000505988 5 6 -0.000096257 -0.000006868 0.000505970 6 6 0.000269749 -0.000006256 -0.000204456 7 6 0.001389423 0.000106865 -0.002329112 8 6 0.001389469 -0.000107003 -0.002329147 9 1 0.000019568 -0.000000041 -0.000015028 10 1 -0.000038397 -0.000001827 0.000092987 11 1 -0.000038394 0.000001831 0.000092984 12 1 0.000019570 0.000000039 -0.000015031 13 1 0.000107926 0.000044583 -0.000153153 14 1 0.000107928 -0.000044593 -0.000153147 15 1 0.000146722 -0.000022713 -0.000297337 16 1 0.000146715 0.000022694 -0.000297331 17 16 -0.002876075 -0.000000177 0.004055395 18 8 -0.001536800 0.000000271 0.001981180 19 8 -0.000535643 0.000000125 0.000717138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055395 RMS 0.000940679 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 = 0.003157857 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90816 # 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 0.719618 -0.744108 -0.715844 2 6 0 0.719591 0.744039 -0.715899 3 6 0 1.863654 1.415927 -0.076549 4 6 0 2.894686 0.728901 0.451627 5 6 0 2.894717 -0.728804 0.451673 6 6 0 1.863713 -1.415907 -0.076456 7 6 0 -0.271922 -1.479497 -1.251407 8 6 0 -0.271971 1.479352 -1.251527 9 1 0 1.841113 2.506044 -0.065210 10 1 0 3.749937 1.229563 0.903923 11 1 0 3.749990 -1.229401 0.903999 12 1 0 1.841218 -2.506024 -0.065048 13 1 0 -1.101580 -1.078792 -1.818401 14 1 0 -1.101605 1.078575 -1.818505 15 1 0 -0.289700 2.560114 -1.210334 16 1 0 -0.289612 -2.560257 -1.210133 17 16 0 -1.905226 -0.000003 0.515690 18 8 0 -1.413808 0.000087 1.831223 19 8 0 -3.118665 0.000004 -0.197022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 2.437617 1.346848 7 C 1.345651 2.492785 3.784767 4.219568 3.673095 8 C 2.492786 1.345651 2.438338 3.673094 4.219568 9 H 3.499223 2.187663 1.090409 2.129642 3.441146 10 H 3.962557 3.470238 2.134038 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922032 3.441146 2.129641 13 H 2.155089 2.802657 4.248563 4.938716 4.609351 14 H 2.802658 2.155090 3.455573 4.609351 4.938716 15 H 3.490148 2.135712 2.689157 4.031844 4.870294 16 H 2.135712 3.490147 4.661717 4.870293 4.031844 17 S 2.993355 2.993338 4.069406 4.855364 4.855378 18 O 3.404833 3.404803 4.047957 4.582311 4.582339 19 O 3.944020 3.943987 5.181009 6.091997 6.092021 6 7 8 9 10 6 C 0.000000 7 C 2.438338 0.000000 8 C 3.784767 2.958849 0.000000 9 H 3.922032 4.664388 2.631837 0.000000 10 H 3.393744 5.306582 4.569913 2.492435 0.000000 11 H 2.134038 4.569913 5.306581 4.305430 2.458964 12 H 1.090409 2.631838 4.664389 5.012068 4.305430 13 H 3.455573 1.081841 2.748399 4.958243 6.023020 14 H 4.248563 2.748401 1.081841 3.710971 5.565238 15 H 4.661718 4.039859 1.081692 2.419628 4.749644 16 H 2.689157 1.081692 4.039859 5.614111 5.928737 17 S 4.069437 2.824750 2.824725 4.544532 5.800295 18 O 4.048015 3.604952 3.604909 4.524466 5.388484 19 O 5.181064 3.377068 3.376999 5.558508 7.064106 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565239 3.710971 0.000000 14 H 6.023019 4.958243 2.157366 0.000000 15 H 5.928737 5.614112 3.777636 1.795556 0.000000 16 H 4.749644 2.419628 1.795556 3.777638 5.120371 17 S 5.800317 4.544584 2.693996 2.693994 3.484721 18 O 5.388525 4.524559 3.818537 3.818524 4.131395 19 O 7.064142 5.558600 2.803801 2.803757 3.947658 16 17 18 19 16 H 0.000000 17 S 3.484763 0.000000 18 O 4.131468 1.404321 0.000000 19 O 3.947768 1.407264 2.649588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708827 0.6571819 0.6321073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4370051560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783609927862E-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= 56 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000661784 -0.000019742 -0.000957402 2 6 0.000661785 0.000019682 -0.000957408 3 6 0.000269990 0.000005267 -0.000233122 4 6 -0.000115611 0.000007665 0.000497625 5 6 -0.000115597 -0.000007646 0.000497613 6 6 0.000270006 -0.000005288 -0.000233129 7 6 0.001242000 0.000121329 -0.002082270 8 6 0.001242026 -0.000121460 -0.002082278 9 1 0.000021451 0.000000032 -0.000021263 10 1 -0.000040749 -0.000001977 0.000091354 11 1 -0.000040746 0.000001981 0.000091351 12 1 0.000021454 -0.000000035 -0.000021265 13 1 0.000100231 0.000041105 -0.000144540 14 1 0.000100232 -0.000041115 -0.000144534 15 1 0.000125029 -0.000021256 -0.000256075 16 1 0.000125025 0.000021239 -0.000256073 17 16 -0.002468463 -0.000000196 0.003607505 18 8 -0.001557335 0.000000274 0.001866596 19 8 -0.000502511 0.000000138 0.000737315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607505 RMS 0.000851587 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 = 0.002902176 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 = 4.15243 # 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 0.724246 -0.744151 -0.722505 2 6 0 0.724218 0.744081 -0.722560 3 6 0 1.865552 1.416011 -0.078273 4 6 0 2.893840 0.728939 0.455118 5 6 0 2.893871 -0.728842 0.455164 6 6 0 1.865610 -1.415991 -0.078181 7 6 0 -0.263644 -1.478658 -1.265431 8 6 0 -0.263692 1.478512 -1.265552 9 1 0 1.842998 2.506115 -0.067212 10 1 0 3.746834 1.229520 0.911729 11 1 0 3.746888 -1.229357 0.911804 12 1 0 1.843104 -2.506095 -0.067051 13 1 0 -1.093715 -1.075148 -1.829714 14 1 0 -1.093740 1.074931 -1.829817 15 1 0 -0.280053 2.559379 -1.230355 16 1 0 -0.279965 -2.559523 -1.230155 17 16 0 -1.911280 -0.000004 0.524744 18 8 0 -1.422092 0.000088 1.840818 19 8 0 -3.121276 0.000004 -0.193113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832002 2.437702 1.346830 7 C 1.345435 2.492219 3.784432 4.219417 3.673224 8 C 2.492219 1.345435 2.438691 3.673224 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962593 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922186 3.441243 2.129660 13 H 2.154171 2.800048 4.246254 4.937184 4.608844 14 H 2.800049 2.154171 3.455669 4.608843 4.937184 15 H 3.489963 2.135819 2.690390 4.032980 4.871054 16 H 2.135818 3.489962 4.662074 4.871054 4.032980 17 S 3.009216 3.009199 4.078380 4.860595 4.860609 18 O 3.425096 3.425066 4.061570 4.591150 4.591178 19 O 3.952475 3.952441 5.185240 6.093700 6.093725 6 7 8 9 10 6 C 0.000000 7 C 2.438691 0.000000 8 C 3.784432 2.957171 0.000000 9 H 3.922186 4.663913 2.632514 0.000000 10 H 3.393767 5.306429 4.570215 2.492511 0.000000 11 H 2.134036 4.570216 5.306429 4.305464 2.458877 12 H 1.090393 2.632514 4.663914 5.012210 4.305464 13 H 3.455669 1.081782 2.743793 4.955415 6.021455 14 H 4.246254 2.743795 1.081782 3.712074 5.565171 15 H 4.662075 4.038223 1.081563 2.421381 4.751091 16 H 2.690390 1.081563 4.038223 5.614276 5.929555 17 S 4.078411 2.847078 2.847054 4.552543 5.803080 18 O 4.061628 3.630080 3.630036 4.536690 5.393747 19 O 5.185296 3.391515 3.391445 5.562415 7.064229 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565172 3.712074 0.000000 14 H 6.021454 4.955416 2.150079 0.000000 15 H 5.929555 5.614276 3.772409 1.795836 0.000000 16 H 4.751092 2.421381 1.795836 3.772410 5.118902 17 S 5.803102 4.552594 2.714373 2.714372 3.505954 18 O 5.393789 4.536785 3.838850 3.838837 4.157683 19 O 7.064266 5.562508 2.818763 2.818718 3.962174 16 17 18 19 16 H 0.000000 17 S 3.505995 0.000000 18 O 4.157756 1.404050 0.000000 19 O 3.962283 1.406915 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587423 0.6541085 0.6309271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279341281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820808799585E-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=2.51D-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= 36 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 0.000639842 -0.000015725 -0.000927753 2 6 0.000639838 0.000015662 -0.000927753 3 6 0.000268067 0.000003087 -0.000254046 4 6 -0.000130862 0.000008575 0.000482816 5 6 -0.000130848 -0.000008556 0.000482807 6 6 0.000268085 -0.000003110 -0.000254049 7 6 0.001115031 0.000119456 -0.001862323 8 6 0.001115039 -0.000119579 -0.001862311 9 1 0.000022985 -0.000000049 -0.000026206 10 1 -0.000042436 -0.000002108 0.000088503 11 1 -0.000042434 0.000002112 0.000088501 12 1 0.000022987 0.000000047 -0.000026207 13 1 0.000092606 0.000036268 -0.000135198 14 1 0.000092606 -0.000036277 -0.000135192 15 1 0.000107980 -0.000018798 -0.000220994 16 1 0.000107978 0.000018782 -0.000220995 17 16 -0.002121633 -0.000000213 0.003217809 18 8 -0.001555755 0.000000276 0.001753726 19 8 -0.000469076 0.000000149 0.000738863 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217809 RMS 0.000773271 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 = 0.002746591 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 = 4.39670 # 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 0.729095 -0.744183 -0.729533 2 6 0 0.729068 0.744113 -0.729588 3 6 0 1.867579 1.416095 -0.080301 4 6 0 2.892833 0.728973 0.458806 5 6 0 2.892864 -0.728876 0.458852 6 6 0 1.867638 -1.416076 -0.080208 7 6 0 -0.255496 -1.477796 -1.279155 8 6 0 -0.255544 1.477649 -1.279275 9 1 0 1.845163 2.506193 -0.069796 10 1 0 3.743398 1.229479 0.919992 11 1 0 3.743452 -1.229316 0.920067 12 1 0 1.845268 -2.506173 -0.069635 13 1 0 -1.085744 -1.071701 -1.841225 14 1 0 -1.085769 1.071483 -1.841328 15 1 0 -0.270869 2.558568 -1.249285 16 1 0 -0.270781 -2.558713 -1.249085 17 16 0 -1.916983 -0.000004 0.533586 18 8 0 -1.431077 0.000090 1.850671 19 8 0 -3.123926 0.000005 -0.188872 --------------------------------------------------------------------- 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 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832171 2.437785 1.346818 7 C 1.345248 2.491640 3.784086 4.219279 3.673380 8 C 2.491640 1.345248 2.439054 3.673380 4.219279 9 H 3.499401 2.187674 1.090379 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499400 3.922347 3.441339 2.129681 13 H 2.153315 2.797581 4.244067 4.935751 4.608384 14 H 2.797582 2.153316 3.455755 4.608384 4.935751 15 H 3.489733 2.135932 2.691604 4.034105 4.871778 16 H 2.135932 3.489733 4.662375 4.871778 4.034105 17 S 3.025063 3.025046 4.087188 4.865319 4.865333 18 O 3.446410 3.446380 4.076133 4.600517 4.600545 19 O 3.961301 3.961266 5.189626 6.095266 6.095291 6 7 8 9 10 6 C 0.000000 7 C 2.439054 0.000000 8 C 3.784086 2.955445 0.000000 9 H 3.922347 4.663420 2.633194 0.000000 10 H 3.393794 5.306293 4.570548 2.492584 0.000000 11 H 2.134035 4.570548 5.306292 4.305503 2.458796 12 H 1.090379 2.633194 4.663420 5.012366 4.305503 13 H 3.455755 1.081733 2.739380 4.952726 6.019997 14 H 4.244067 2.739382 1.081733 3.713096 5.565133 15 H 4.662376 4.036504 1.081443 2.423124 4.752534 16 H 2.691604 1.081443 4.036504 5.614375 5.930340 17 S 4.087219 2.868874 2.868850 4.560574 5.805244 18 O 4.076192 3.655400 3.655355 4.549999 5.399329 19 O 5.189682 3.405950 3.405880 5.566596 7.064087 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565133 3.713095 0.000000 14 H 6.019996 4.952726 2.143183 0.000000 15 H 5.930340 5.614376 3.767395 1.796107 0.000000 16 H 4.752534 2.423124 1.796107 3.767397 5.117281 17 S 5.805265 4.560624 2.734816 2.734815 3.526275 18 O 5.399372 4.550096 3.859804 3.859790 4.183494 19 O 7.064124 5.566690 2.834256 2.834211 3.976261 16 17 18 19 16 H 0.000000 17 S 3.526314 0.000000 18 O 4.183569 1.403859 0.000000 19 O 3.976371 1.406647 2.650561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467046 0.6510422 0.6297424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187372130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854836092896E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000612345 -0.000012647 -0.000890027 2 6 0.000612337 0.000012583 -0.000890023 3 6 0.000263730 0.000000308 -0.000266682 4 6 -0.000141546 0.000009514 0.000462028 5 6 -0.000141533 -0.000009495 0.000462023 6 6 0.000263748 -0.000000333 -0.000266686 7 6 0.001005931 0.000108620 -0.001668576 8 6 0.001005925 -0.000108736 -0.001668549 9 1 0.000024026 -0.000000250 -0.000029677 10 1 -0.000043384 -0.000002217 0.000084573 11 1 -0.000043382 0.000002221 0.000084572 12 1 0.000024029 0.000000248 -0.000029678 13 1 0.000085380 0.000030983 -0.000125851 14 1 0.000085379 -0.000030993 -0.000125843 15 1 0.000094528 -0.000015981 -0.000191452 16 1 0.000094528 0.000015968 -0.000191454 17 16 -0.001831743 -0.000000230 0.002883191 18 8 -0.001535356 0.000000279 0.001643697 19 8 -0.000434942 0.000000158 0.000724415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883191 RMS 0.000704629 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 = 0.002713180 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64098 # 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 0.734121 -0.744208 -0.736861 2 6 0 0.734094 0.744137 -0.736915 3 6 0 1.869721 1.416175 -0.082596 4 6 0 2.891682 0.729003 0.462639 5 6 0 2.891713 -0.728905 0.462685 6 6 0 1.869780 -1.416156 -0.082503 7 6 0 -0.247457 -1.476965 -1.292581 8 6 0 -0.247505 1.476818 -1.292701 9 1 0 1.847582 2.506273 -0.072896 10 1 0 3.739671 1.229443 0.928605 11 1 0 3.739725 -1.229279 0.928681 12 1 0 1.847688 -2.506254 -0.072735 13 1 0 -1.077700 -1.068522 -1.852871 14 1 0 -1.077725 1.068303 -1.852973 15 1 0 -0.262034 2.557753 -1.267219 16 1 0 -0.261945 -2.557899 -1.267019 17 16 0 -1.922376 -0.000005 0.542240 18 8 0 -1.440689 0.000092 1.860745 19 8 0 -3.126588 0.000006 -0.184379 --------------------------------------------------------------------- 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 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526836 2.832331 2.437862 1.346808 7 C 1.345086 2.491084 3.783751 4.219157 3.673547 8 C 2.491084 1.345086 2.439401 3.673546 4.219157 9 H 3.499467 2.187671 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922503 3.441429 2.129702 13 H 2.152523 2.795297 4.242038 4.934438 4.607969 14 H 2.795298 2.152523 3.455820 4.607969 4.934437 15 H 3.489491 2.136047 2.692751 4.035177 4.872454 16 H 2.136046 3.489490 4.662631 4.872454 4.035177 17 S 3.040874 3.040858 4.095849 4.869593 4.869608 18 O 3.468622 3.468591 4.091538 4.610363 4.610392 19 O 3.970411 3.970376 5.194131 6.096691 6.096716 6 7 8 9 10 6 C 0.000000 7 C 2.439401 0.000000 8 C 3.783751 2.953783 0.000000 9 H 3.922503 4.662940 2.633836 0.000000 10 H 3.393821 5.306176 4.570883 2.492649 0.000000 11 H 2.134036 4.570883 5.306176 4.305544 2.458722 12 H 1.090366 2.633836 4.662940 5.012527 4.305544 13 H 3.455820 1.081691 2.735282 4.950227 6.018664 14 H 4.242038 2.735283 1.081691 3.714008 5.565110 15 H 4.662631 4.034824 1.081333 2.424775 4.753913 16 H 2.692751 1.081333 4.034824 5.614434 5.931075 17 S 4.095880 2.890213 2.890191 4.568633 5.806857 18 O 4.091598 3.680892 3.680846 4.564279 5.405212 19 O 5.194188 3.420372 3.420302 5.571011 7.063693 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565110 3.714008 0.000000 14 H 6.018663 4.950227 2.136824 0.000000 15 H 5.931075 5.614435 3.762734 1.796364 0.000000 16 H 4.753913 2.424775 1.796364 3.762736 5.115652 17 S 5.806878 4.568682 2.755316 2.755315 3.545843 18 O 5.405255 4.564377 3.881320 3.881304 4.208921 19 O 7.063731 5.571106 2.850186 2.850140 3.990022 16 17 18 19 16 H 0.000000 17 S 3.545881 0.000000 18 O 4.208998 1.403737 0.000000 19 O 3.990133 1.406450 2.650432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347729 0.6479883 0.6285501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096323229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886043353557E-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=6.28D-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 0.000581452 -0.000010314 -0.000846456 2 6 0.000581442 0.000010250 -0.000846446 3 6 0.000256979 -0.000002566 -0.000271371 4 6 -0.000147581 0.000010390 0.000436179 5 6 -0.000147569 -0.000010374 0.000436177 6 6 0.000256998 0.000002540 -0.000271373 7 6 0.000912207 0.000094091 -0.001499384 8 6 0.000912189 -0.000094199 -0.001499346 9 1 0.000024516 -0.000000521 -0.000031679 10 1 -0.000043572 -0.000002301 0.000079770 11 1 -0.000043569 0.000002304 0.000079769 12 1 0.000024519 0.000000519 -0.000031679 13 1 0.000078763 0.000025875 -0.000116952 14 1 0.000078760 -0.000025884 -0.000116945 15 1 0.000083798 -0.000013230 -0.000166754 16 1 0.000083800 0.000013218 -0.000166757 17 16 -0.001593406 -0.000000246 0.002598800 18 8 -0.001499681 0.000000281 0.001537569 19 8 -0.000400045 0.000000167 0.000696879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598800 RMS 0.000644457 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 = 0.002804711 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88527 # 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 0.739283 -0.744226 -0.744420 2 6 0 0.739255 0.744154 -0.744474 3 6 0 1.871957 1.416248 -0.085115 4 6 0 2.890413 0.729029 0.466561 5 6 0 2.890444 -0.728931 0.466607 6 6 0 1.872016 -1.416229 -0.085022 7 6 0 -0.239503 -1.476198 -1.305729 8 6 0 -0.239551 1.476049 -1.305848 9 1 0 1.850220 2.506351 -0.076421 10 1 0 3.735705 1.229410 0.937455 11 1 0 3.735759 -1.229246 0.937530 12 1 0 1.850326 -2.506332 -0.076260 13 1 0 -1.069596 -1.065642 -1.864621 14 1 0 -1.069622 1.065422 -1.864722 15 1 0 -0.253454 2.556977 -1.284266 16 1 0 -0.253366 -2.557124 -1.284066 17 16 0 -1.927508 -0.000006 0.550743 18 8 0 -1.450848 0.000093 1.871006 19 8 0 -3.129235 0.000007 -0.179716 --------------------------------------------------------------------- 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 2.832477 2.437931 1.346800 7 C 1.344943 2.490570 3.783438 4.219053 3.673711 8 C 2.490570 1.344943 2.439720 3.673711 4.219053 9 H 3.499522 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 3.499522 3.922650 3.441511 2.129720 13 H 2.151790 2.793212 4.240183 4.933247 4.607594 14 H 2.793213 2.151791 3.455860 4.607593 4.933247 15 H 3.489255 2.136158 2.693807 4.036173 4.873073 16 H 2.136158 3.489255 4.662850 4.873073 4.036173 17 S 3.056646 3.056630 4.104391 4.873494 4.873507 18 O 3.491581 3.491549 4.107668 4.620645 4.620674 19 O 3.979724 3.979688 5.198711 6.097975 6.098001 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783438 2.952248 0.000000 9 H 3.922650 4.662493 2.634417 0.000000 10 H 3.393847 5.306078 4.571203 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634417 4.662493 5.012683 4.305583 13 H 3.455860 1.081652 2.731556 4.947941 6.017459 14 H 4.240183 2.731557 1.081653 3.714804 5.565092 15 H 4.662850 4.033256 1.081232 2.426293 4.755194 16 H 2.693807 1.081232 4.033256 5.614469 5.931752 17 S 4.104421 2.911184 2.911163 4.576722 5.808011 18 O 4.107730 3.706540 3.706493 4.579394 5.411383 19 O 5.198769 3.434769 3.434697 5.575607 7.063065 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565093 3.714804 0.000000 14 H 6.017458 4.947941 2.131064 0.000000 15 H 5.931752 5.614469 3.758492 1.796606 0.000000 16 H 4.755194 2.426292 1.796607 3.758494 5.114101 17 S 5.808031 4.576771 2.775893 2.775893 3.564810 18 O 5.411427 4.579494 3.903339 3.903322 4.234046 19 O 7.063104 5.575703 2.866466 2.866419 4.003528 16 17 18 19 16 H 0.000000 17 S 3.564847 0.000000 18 O 4.234124 1.403673 0.000000 19 O 4.003640 1.406313 2.649989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229525 0.6449490 0.6273474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008493108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914735195931E-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=2.52D-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 0.000548841 -0.000008576 -0.000799102 2 6 0.000548829 0.000008511 -0.000799090 3 6 0.000248009 -0.000005193 -0.000269138 4 6 -0.000149218 0.000011111 0.000406493 5 6 -0.000149207 -0.000011095 0.000406493 6 6 0.000248029 0.000005167 -0.000269141 7 6 0.000831601 0.000079134 -0.001352481 8 6 0.000831572 -0.000079235 -0.001352431 9 1 0.000024462 -0.000000810 -0.000032356 10 1 -0.000043035 -0.000002356 0.000074336 11 1 -0.000043033 0.000002359 0.000074336 12 1 0.000024465 0.000000808 -0.000032356 13 1 0.000072851 0.000021295 -0.000108748 14 1 0.000072847 -0.000021303 -0.000108740 15 1 0.000075119 -0.000010774 -0.000146202 16 1 0.000075122 0.000010764 -0.000146208 17 16 -0.001400289 -0.000000261 0.002358773 18 8 -0.001452320 0.000000282 0.001436308 19 8 -0.000364644 0.000000173 0.000659254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358773 RMS 0.000591589 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 = 0.002996680 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12957 # 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 0.744546 -0.744240 -0.752146 2 6 0 0.744518 0.744168 -0.752201 3 6 0 1.874266 1.416312 -0.087808 4 6 0 2.889054 0.729052 0.470518 5 6 0 2.889086 -0.728954 0.470564 6 6 0 1.874326 -1.416293 -0.087716 7 6 0 -0.231610 -1.475509 -1.318627 8 6 0 -0.231658 1.475359 -1.318746 9 1 0 1.853030 2.506424 -0.080268 10 1 0 3.731558 1.229381 0.946426 11 1 0 3.731613 -1.229217 0.946501 12 1 0 1.853136 -2.506406 -0.080107 13 1 0 -1.061429 -1.063061 -1.876467 14 1 0 -1.061455 1.062840 -1.876567 15 1 0 -0.245058 2.556262 -1.300546 16 1 0 -0.244969 -2.556411 -1.300348 17 16 0 -1.932437 -0.000007 0.559138 18 8 0 -1.461478 0.000096 1.881425 19 8 0 -3.131838 0.000009 -0.174963 --------------------------------------------------------------------- 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 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832605 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440003 3.673865 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393870 2.184327 1.089326 12 H 2.187656 3.499568 3.922782 3.441584 2.129733 13 H 2.151113 2.791325 4.238502 4.932172 4.607249 14 H 2.791326 2.151114 3.455873 4.607249 4.932172 15 H 3.489036 2.136265 2.694764 4.037081 4.873636 16 H 2.136265 3.489036 4.663039 4.873636 4.037081 17 S 3.072391 3.072376 4.112844 4.877105 4.877119 18 O 3.515150 3.515117 4.124408 4.631325 4.631355 19 O 3.989160 3.989124 5.203325 6.099122 6.099148 6 7 8 9 10 6 C 0.000000 7 C 2.440003 0.000000 8 C 3.783154 2.950867 0.000000 9 H 3.922782 4.662086 2.634929 0.000000 10 H 3.393870 5.305997 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305996 4.305618 2.458599 12 H 1.090345 2.634929 4.662086 5.012830 4.305618 13 H 3.455873 1.081618 2.728213 4.945870 6.016373 14 H 4.238502 2.728214 1.081618 3.715487 5.565070 15 H 4.663040 4.031833 1.081139 2.427660 4.756361 16 H 2.694764 1.081139 4.031833 5.614489 5.932367 17 S 4.112874 2.931880 2.931859 4.584844 5.808806 18 O 4.124471 3.732334 3.732285 4.595202 5.417841 19 O 5.203383 3.449122 3.449049 5.580321 7.062229 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565070 3.715487 0.000000 14 H 6.016373 4.945870 2.125902 0.000000 15 H 5.932367 5.614490 3.754683 1.796834 0.000000 16 H 4.756361 2.427660 1.796834 3.754685 5.112672 17 S 5.808827 4.584892 2.796589 2.796589 3.583320 18 O 5.417886 4.595305 3.925823 3.925805 4.258944 19 O 7.062268 5.580419 2.883024 2.882976 4.016823 16 17 18 19 16 H 0.000000 17 S 3.583355 0.000000 18 O 4.259025 1.403654 0.000000 19 O 4.016937 1.406224 2.649307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112488 0.6419242 0.6261318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925807560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941175422855E-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=8.18D-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 0.000515757 -0.000007313 -0.000749830 2 6 0.000515743 0.000007250 -0.000749816 3 6 0.000237191 -0.000007380 -0.000261407 4 6 -0.000146969 0.000011603 0.000374328 5 6 -0.000146958 -0.000011590 0.000374330 6 6 0.000237212 0.000007354 -0.000261410 7 6 0.000762137 0.000065464 -0.001225290 8 6 0.000762098 -0.000065560 -0.001225229 9 1 0.000023926 -0.000001075 -0.000031945 10 1 -0.000041859 -0.000002379 0.000068526 11 1 -0.000041857 0.000002383 0.000068526 12 1 0.000023930 0.000001073 -0.000031945 13 1 0.000067659 0.000017380 -0.000101333 14 1 0.000067654 -0.000017388 -0.000101324 15 1 0.000067998 -0.000008704 -0.000129132 16 1 0.000068002 0.000008695 -0.000129138 17 16 -0.001245655 -0.000000275 0.002156822 18 8 -0.001396788 0.000000284 0.001340731 19 8 -0.000329219 0.000000179 0.000614537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156822 RMS 0.000544987 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 = 0.003247910 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 = 5.37387 # 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 0.749883 -0.744251 -0.759983 2 6 0 0.749855 0.744178 -0.760037 3 6 0 1.876629 1.416367 -0.090627 4 6 0 2.887637 0.729072 0.474454 5 6 0 2.887668 -0.728974 0.474500 6 6 0 1.876689 -1.416349 -0.090535 7 6 0 -0.223755 -1.474898 -1.331312 8 6 0 -0.223804 1.474748 -1.331430 9 1 0 1.855965 2.506490 -0.084332 10 1 0 3.727292 1.229356 0.955410 11 1 0 3.727346 -1.229191 0.955485 12 1 0 1.856072 -2.506472 -0.084171 13 1 0 -1.053185 -1.060762 -1.888415 14 1 0 -1.053212 1.060540 -1.888513 15 1 0 -0.236785 2.555616 -1.316178 16 1 0 -0.236696 -2.555766 -1.315980 17 16 0 -1.937221 -0.000008 0.567468 18 8 0 -1.472510 0.000098 1.891978 19 8 0 -3.134370 0.000010 -0.170197 --------------------------------------------------------------------- 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 2.489693 3.782900 4.218890 3.674006 8 C 2.489694 1.344706 2.440250 3.674005 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150487 2.789624 4.236983 4.931200 4.606927 14 H 2.789624 2.150487 3.455861 4.606927 4.931200 15 H 3.488838 2.136366 2.695623 4.037900 4.874143 16 H 2.136366 3.488838 4.663205 4.874143 4.037900 17 S 3.088131 3.088116 4.121245 4.880518 4.880532 18 O 3.539206 3.539173 4.141651 4.642375 4.642406 19 O 3.998649 3.998612 5.207927 6.100136 6.100163 6 7 8 9 10 6 C 0.000000 7 C 2.440250 0.000000 8 C 3.782900 2.949646 0.000000 9 H 3.922899 4.661722 2.635372 0.000000 10 H 3.393890 5.305927 4.571763 2.492789 0.000000 11 H 2.134038 4.571763 5.305927 4.305648 2.458548 12 H 1.090337 2.635372 4.661722 5.012963 4.305648 13 H 3.455861 1.081585 2.725236 4.944002 6.015392 14 H 4.236983 2.725238 1.081585 3.716067 5.565035 15 H 4.663205 4.030564 1.081054 2.428881 4.757414 16 H 2.695623 1.081054 4.030564 5.614502 5.932922 17 S 4.121273 2.952394 2.952374 4.592999 5.809349 18 O 4.141715 3.758271 3.758220 4.611566 5.424589 19 O 5.207987 3.463412 3.463337 5.585092 7.061209 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716067 0.000000 14 H 6.015392 4.944003 2.121302 0.000000 15 H 5.932922 5.614502 3.751287 1.797046 0.000000 16 H 4.757414 2.428881 1.797046 3.751288 5.111382 17 S 5.809369 4.593046 2.817459 2.817459 3.601502 18 O 5.424636 4.611671 3.948749 3.948729 4.283684 19 O 7.061249 5.585191 2.899800 2.899750 4.029936 16 17 18 19 16 H 0.000000 17 S 3.601536 0.000000 18 O 4.283768 1.403668 0.000000 19 O 4.030053 1.406170 2.648460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996665 0.6389120 0.6249003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849601768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965594765296E-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 0.000483122 -0.000006428 -0.000700261 2 6 0.000483100 0.000006367 -0.000700235 3 6 0.000225033 -0.000009058 -0.000249761 4 6 -0.000141536 0.000011836 0.000341041 5 6 -0.000141523 -0.000011826 0.000341039 6 6 0.000225052 0.000009034 -0.000249764 7 6 0.000702111 0.000053764 -0.001115181 8 6 0.000702071 -0.000053852 -0.001115125 9 1 0.000023005 -0.000001286 -0.000030717 10 1 -0.000040156 -0.000002372 0.000062577 11 1 -0.000040155 0.000002374 0.000062577 12 1 0.000023007 0.000001283 -0.000030718 13 1 0.000063144 0.000014131 -0.000094697 14 1 0.000063140 -0.000014138 -0.000094690 15 1 0.000062080 -0.000007020 -0.000114934 16 1 0.000062083 0.000007011 -0.000114940 17 16 -0.001122831 -0.000000278 0.001986752 18 8 -0.001336379 0.000000284 0.001251450 19 8 -0.000294366 0.000000175 0.000565588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986752 RMS 0.000503786 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 = 0.003516668 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61818 # 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 0.755271 -0.744260 -0.767880 2 6 0 0.755243 0.744186 -0.767934 3 6 0 1.879027 1.416414 -0.093527 4 6 0 2.886191 0.729089 0.478324 5 6 0 2.886222 -0.728991 0.478370 6 6 0 1.879087 -1.416396 -0.093434 7 6 0 -0.215918 -1.474364 -1.343817 8 6 0 -0.215967 1.474212 -1.343935 9 1 0 1.858980 2.506548 -0.088517 10 1 0 3.722963 1.229334 0.964311 11 1 0 3.723017 -1.229169 0.964387 12 1 0 1.859087 -2.506531 -0.088355 13 1 0 -1.044848 -1.058717 -1.900480 14 1 0 -1.044875 1.058494 -1.900578 15 1 0 -0.228590 2.555040 -1.331268 16 1 0 -0.228500 -2.555191 -1.331071 17 16 0 -1.941915 -0.000009 0.575775 18 8 0 -1.483881 0.000100 1.902647 19 8 0 -3.136806 0.000012 -0.165486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218825 3.674128 8 C 2.489329 1.344606 2.440463 3.674128 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 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 3.441701 2.129749 13 H 2.149906 2.788090 4.235611 4.930317 4.606621 14 H 2.788091 2.149906 3.455827 4.606621 4.930317 15 H 3.488663 2.136461 2.696390 4.038636 4.874598 16 H 2.136461 3.488662 4.663350 4.874598 4.038636 17 S 3.103889 3.103875 4.129626 4.883819 4.883832 18 O 3.563648 3.563613 4.159303 4.653778 4.653810 19 O 4.008127 4.008090 5.212480 6.101027 6.101054 6 7 8 9 10 6 C 0.000000 7 C 2.440463 0.000000 8 C 3.782673 2.948576 0.000000 9 H 3.922999 4.661399 2.635754 0.000000 10 H 3.393905 5.305867 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 H 3.455827 1.081555 2.722593 4.942322 6.014501 14 H 4.235611 2.722595 1.081555 3.716557 5.564985 15 H 4.663351 4.029443 1.080976 2.429965 4.758356 16 H 2.696390 1.080976 4.029443 5.614510 5.933420 17 S 4.129654 2.972814 2.972795 4.601186 5.809740 18 O 4.159370 3.784350 3.784297 4.628361 5.431640 19 O 5.212540 3.477619 3.477543 5.589859 7.060035 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564985 3.716557 0.000000 14 H 6.014501 4.942322 2.117211 0.000000 15 H 5.933420 5.614510 3.748268 1.797243 0.000000 16 H 4.758356 2.429965 1.797243 3.748270 5.110231 17 S 5.809760 4.601232 2.838561 2.838562 3.619471 18 O 5.431687 4.628469 3.972105 3.972083 4.308326 19 O 7.060076 5.589960 2.916745 2.916694 4.042887 16 17 18 19 16 H 0.000000 17 S 3.619504 0.000000 18 O 4.308414 1.403704 0.000000 19 O 4.043005 1.406141 2.647514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882095 0.6359095 0.6236502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780669768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988198383880E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 0.000451639 -0.000005817 -0.000651750 2 6 0.000451624 0.000005759 -0.000651734 3 6 0.000212035 -0.000010238 -0.000235654 4 6 -0.000133654 0.000011792 0.000307812 5 6 -0.000133645 -0.000011785 0.000307814 6 6 0.000212055 0.000010212 -0.000235658 7 6 0.000650060 0.000044113 -0.001019689 8 6 0.000650014 -0.000044197 -0.001019622 9 1 0.000021812 -0.000001428 -0.000028947 10 1 -0.000038066 -0.000002335 0.000056707 11 1 -0.000038065 0.000002337 0.000056707 12 1 0.000021815 0.000001425 -0.000028947 13 1 0.000059244 0.000011476 -0.000088792 14 1 0.000059238 -0.000011483 -0.000088783 15 1 0.000057105 -0.000005676 -0.000103079 16 1 0.000057111 0.000005668 -0.000103086 17 16 -0.001025536 -0.000000296 0.001842806 18 8 -0.001274033 0.000000288 0.001168900 19 8 -0.000260751 0.000000182 0.000514995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842806 RMS 0.000467278 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 = 0.003770892 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86249 # 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 0.760692 -0.744266 -0.775795 2 6 0 0.760663 0.744192 -0.775849 3 6 0 1.881444 1.416454 -0.096469 4 6 0 2.884745 0.729105 0.482085 5 6 0 2.884777 -0.729006 0.482131 6 6 0 1.881504 -1.416436 -0.096377 7 6 0 -0.208080 -1.473899 -1.356173 8 6 0 -0.208130 1.473746 -1.356290 9 1 0 1.862033 2.506598 -0.092739 10 1 0 3.718624 1.229314 0.973048 11 1 0 3.718679 -1.229149 0.973124 12 1 0 1.862141 -2.506580 -0.092577 13 1 0 -1.036397 -1.056899 -1.912680 14 1 0 -1.036426 1.056674 -1.912777 15 1 0 -0.220437 2.554528 -1.345910 16 1 0 -0.220346 -2.554681 -1.345714 17 16 0 -1.946567 -0.000011 0.584095 18 8 0 -1.495544 0.000103 1.913417 19 8 0 -3.139125 0.000014 -0.160887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 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 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674234 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 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149366 2.786708 4.234370 4.929510 4.606327 14 H 2.786708 2.149367 3.455774 4.606327 4.929510 15 H 3.488508 2.136550 2.697076 4.039294 4.875007 16 H 2.136550 3.488508 4.663480 4.875007 4.039294 17 S 3.119690 3.119676 4.138019 4.887084 4.887097 18 O 3.588391 3.588355 4.177288 4.665521 4.665554 19 O 4.017541 4.017503 5.216950 6.101803 6.101831 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782473 2.947644 0.000000 9 H 3.923084 4.661114 2.636080 0.000000 10 H 3.393917 5.305811 4.572194 2.492847 0.000000 11 H 2.134038 4.572194 5.305811 4.305694 2.458463 12 H 1.090323 2.636080 4.661114 5.013178 4.305694 13 H 3.455774 1.081526 2.720249 4.940809 6.013687 14 H 4.234371 2.720251 1.081526 3.716971 5.564916 15 H 4.663480 4.028459 1.080903 2.430929 4.759197 16 H 2.697076 1.080903 4.028459 5.614516 5.933866 17 S 4.138046 2.993213 2.993195 4.609406 5.810070 18 O 4.177356 3.810573 3.810518 4.645481 5.439007 19 O 5.217012 3.491727 3.491648 5.594568 7.058733 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564916 3.716971 0.000000 14 H 6.013687 4.940809 2.113573 0.000000 15 H 5.933866 5.614516 3.745588 1.797427 0.000000 16 H 4.759197 2.430929 1.797427 3.745589 5.109210 17 S 5.810089 4.609450 2.859949 2.859949 3.637322 18 O 5.439056 4.645592 3.995885 3.995860 4.332921 19 O 7.058775 5.594671 2.933821 2.933768 4.055684 16 17 18 19 16 H 0.000000 17 S 3.637354 0.000000 18 O 4.333012 1.403752 0.000000 19 O 4.055805 1.406127 2.646526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768820 0.6329136 0.6223789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719449404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100917184984E-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=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000421798 -0.000005436 -0.000605394 2 6 0.000421784 0.000005378 -0.000605377 3 6 0.000198787 -0.000010972 -0.000220382 4 6 -0.000124119 0.000011522 0.000275662 5 6 -0.000124113 -0.000011513 0.000275669 6 6 0.000198808 0.000010946 -0.000220389 7 6 0.000604770 0.000036323 -0.000936606 8 6 0.000604710 -0.000036404 -0.000936521 9 1 0.000020446 -0.000001503 -0.000026872 10 1 -0.000035723 -0.000002270 0.000051078 11 1 -0.000035721 0.000002274 0.000051079 12 1 0.000020451 0.000001501 -0.000026872 13 1 0.000055875 0.000009323 -0.000083522 14 1 0.000055869 -0.000009331 -0.000083513 15 1 0.000052880 -0.000004613 -0.000093114 16 1 0.000052890 0.000004606 -0.000093126 17 16 -0.000948236 -0.000000317 0.001719994 18 8 -0.001212266 0.000000290 0.001093183 19 8 -0.000228888 0.000000195 0.000465024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719994 RMS 0.000434901 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 = 0.003992221 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10680 # 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 0.766130 -0.744271 -0.783696 2 6 0 0.766101 0.744196 -0.783750 3 6 0 1.883868 1.416486 -0.099424 4 6 0 2.883325 0.729118 0.485707 5 6 0 2.883357 -0.729020 0.485753 6 6 0 1.883928 -1.416468 -0.099332 7 6 0 -0.200228 -1.473495 -1.368405 8 6 0 -0.200279 1.473341 -1.368521 9 1 0 1.865090 2.506639 -0.096932 10 1 0 3.714322 1.229297 0.981555 11 1 0 3.714377 -1.229130 0.981631 12 1 0 1.865199 -2.506622 -0.096771 13 1 0 -1.027820 -1.055280 -1.925028 14 1 0 -1.027849 1.055055 -1.925122 15 1 0 -0.212297 2.554077 -1.360176 16 1 0 -0.212205 -2.554231 -1.359983 17 16 0 -1.951217 -0.000012 0.592456 18 8 0 -1.507459 0.000106 1.924279 19 8 0 -3.141313 0.000016 -0.156445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832954 2.438157 1.346762 7 C 1.344433 2.488728 3.782295 4.218712 3.674322 8 C 2.488728 1.344433 2.440800 3.674322 4.218712 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 H 2.148865 2.785459 4.233247 4.928770 4.606041 14 H 2.785460 2.148865 3.455705 4.606041 4.928770 15 H 3.488373 2.136633 2.697687 4.039881 4.875372 16 H 2.136633 3.488372 4.663595 4.875372 4.039881 17 S 3.135553 3.135539 4.146449 4.890381 4.890393 18 O 3.613368 3.613331 4.195545 4.677599 4.677633 19 O 4.026850 4.026811 5.221310 6.102476 6.102505 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946836 0.000000 9 H 3.923153 4.660863 2.636359 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636359 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718170 4.939446 6.012938 14 H 4.233248 2.718172 1.081500 3.717320 5.564829 15 H 4.663595 4.027598 1.080835 2.431784 4.759946 16 H 2.697687 1.080835 4.027598 5.614521 5.934264 17 S 4.146475 3.013651 3.013633 4.617657 5.810415 18 O 4.195615 3.836941 3.836882 4.662841 5.446708 19 O 5.221373 3.505719 3.505638 5.599176 7.057330 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 6.012938 4.939447 2.110336 0.000000 15 H 5.934264 5.614521 3.743206 1.797597 0.000000 16 H 4.759946 2.431784 1.797597 3.743207 5.108307 17 S 5.810434 4.617700 2.881662 2.881662 3.655132 18 O 5.446758 4.662954 4.020081 4.020054 4.357505 19 O 7.057372 5.599281 2.950998 2.950943 4.068333 16 17 18 19 16 H 0.000000 17 S 3.655162 0.000000 18 O 4.357601 1.403806 0.000000 19 O 4.068459 1.406123 2.645541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656886 0.6299215 0.6210835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666277977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102868512997E-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 0.000393964 -0.000005216 -0.000561927 2 6 0.000393944 0.000005159 -0.000561903 3 6 0.000185787 -0.000011340 -0.000205044 4 6 -0.000113663 0.000011070 0.000245399 5 6 -0.000113655 -0.000011063 0.000245403 6 6 0.000185810 0.000011317 -0.000205049 7 6 0.000565200 0.000030113 -0.000864059 8 6 0.000565132 -0.000030189 -0.000863970 9 1 0.000019013 -0.000001518 -0.000024687 10 1 -0.000033247 -0.000002188 0.000045811 11 1 -0.000033246 0.000002190 0.000045812 12 1 0.000019017 0.000001516 -0.000024687 13 1 0.000052956 0.000007580 -0.000078792 14 1 0.000052949 -0.000007588 -0.000078782 15 1 0.000049256 -0.000003775 -0.000084671 16 1 0.000049264 0.000003768 -0.000084682 17 16 -0.000886152 -0.000000332 0.001614071 18 8 -0.001153032 0.000000294 0.001024312 19 8 -0.000199297 0.000000200 0.000417446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614071 RMS 0.000406190 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 = 0.004166386 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35111 # 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 -0.744274 -0.791557 2 6 0 0.771546 0.744198 -0.791610 3 6 0 1.886290 1.416512 -0.102369 4 6 0 2.881952 0.729131 0.489165 5 6 0 2.881984 -0.729032 0.489211 6 6 0 1.886351 -1.416495 -0.102277 7 6 0 -0.192351 -1.473146 -1.380529 8 6 0 -0.192403 1.472990 -1.380643 9 1 0 1.868127 2.506672 -0.101048 10 1 0 3.710093 1.229281 0.989786 11 1 0 3.710149 -1.229114 0.989861 12 1 0 1.868236 -2.506655 -0.100887 13 1 0 -1.019105 -1.053840 -1.937528 14 1 0 -1.019135 1.053613 -1.937621 15 1 0 -0.204153 2.553679 -1.374124 16 1 0 -0.204059 -2.553834 -1.373933 17 16 0 -1.955895 -0.000014 0.600877 18 8 0 -1.519600 0.000109 1.935220 19 8 0 -3.143359 0.000018 -0.152188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782138 4.218663 3.674394 8 C 2.488481 1.344358 2.440930 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 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 3.923209 3.441815 2.129752 13 H 2.148398 2.784331 4.232229 4.928089 4.605763 14 H 2.784332 2.148399 3.455624 4.605763 4.928089 15 H 3.488255 2.136710 2.698233 4.040404 4.875700 16 H 2.136710 3.488254 4.663698 4.875700 4.040404 17 S 3.151490 3.151477 4.154935 4.893760 4.893772 18 O 3.638531 3.638492 4.214030 4.690011 4.690046 19 O 4.036022 4.035982 5.225544 6.103057 6.103086 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946136 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716326 4.938218 6.012247 14 H 4.232230 2.716327 1.081474 3.717614 5.564725 15 H 4.663698 4.026847 1.080772 2.432545 4.760612 16 H 2.698233 1.080771 4.026847 5.614526 5.934619 17 S 4.154960 3.034167 3.034150 4.625939 5.810838 18 O 4.214103 3.863452 3.863390 4.680378 5.454760 19 O 5.225608 3.519585 3.519502 5.603652 7.055849 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 6.012247 4.938219 2.107453 0.000000 15 H 5.934619 5.614526 3.741090 1.797754 0.000000 16 H 4.760612 2.432545 1.797755 3.741092 5.107512 17 S 5.810856 4.625980 2.903725 2.903725 3.672952 18 O 5.454811 4.680495 4.044685 4.044655 4.382109 19 O 7.055892 5.603760 2.968251 2.968192 4.080839 16 17 18 19 16 H 0.000000 17 S 3.672982 0.000000 18 O 4.382210 1.403861 0.000000 19 O 4.080968 1.406121 2.644591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546356 0.6269310 0.6197617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621560157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689471278E-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 0.000368374 -0.000005109 -0.000521898 2 6 0.000368352 0.000005055 -0.000521871 3 6 0.000173411 -0.000011426 -0.000190316 4 6 -0.000102877 0.000010489 0.000217498 5 6 -0.000102868 -0.000010483 0.000217501 6 6 0.000173434 0.000011404 -0.000190323 7 6 0.000530479 0.000025191 -0.000800461 8 6 0.000530407 -0.000025264 -0.000800368 9 1 0.000017593 -0.000001490 -0.000022539 10 1 -0.000030758 -0.000002090 0.000040994 11 1 -0.000030757 0.000002092 0.000040995 12 1 0.000017596 0.000001488 -0.000022539 13 1 0.000050420 0.000006168 -0.000074521 14 1 0.000050413 -0.000006175 -0.000074511 15 1 0.000046119 -0.000003110 -0.000077462 16 1 0.000046128 0.000003104 -0.000077474 17 16 -0.000835490 -0.000000350 0.001521729 18 8 -0.001097706 0.000000300 0.000962030 19 8 -0.000172270 0.000000207 0.000373535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521729 RMS 0.000380746 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 = 0.004294961 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59542 # 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 -0.744275 -0.799359 2 6 0 0.776991 0.744199 -0.799412 3 6 0 1.888705 1.416532 -0.105289 4 6 0 2.880642 0.729141 0.492444 5 6 0 2.880674 -0.729043 0.492490 6 6 0 1.888767 -1.416515 -0.105197 7 6 0 -0.184446 -1.472844 -1.392556 8 6 0 -0.184499 1.472688 -1.392669 9 1 0 1.871125 2.506697 -0.105057 10 1 0 3.705968 1.229266 0.997708 11 1 0 3.706023 -1.229099 0.997784 12 1 0 1.871234 -2.506681 -0.104896 13 1 0 -1.010247 -1.052556 -1.950180 14 1 0 -1.010279 1.052329 -1.950271 15 1 0 -0.195992 2.553328 -1.387795 16 1 0 -0.195897 -2.553485 -1.387605 17 16 0 -1.960620 -0.000016 0.609367 18 8 0 -1.531949 0.000113 1.946233 19 8 0 -3.145258 0.000020 -0.148133 --------------------------------------------------------------------- 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 3.499706 2.187615 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 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147965 2.783310 4.231306 4.927461 4.605493 14 H 2.783312 2.147965 3.455534 4.605493 4.927462 15 H 3.488151 2.136783 2.698720 4.040870 4.875993 16 H 2.136782 3.488151 4.663790 4.875993 4.040870 17 S 3.167508 3.167496 4.163490 4.897260 4.897271 18 O 3.663841 3.663800 4.232713 4.702759 4.702794 19 O 4.045039 4.044997 5.229639 6.103558 6.103588 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945533 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 3.455533 1.081450 2.714689 4.937111 6.011609 14 H 4.231306 2.714691 1.081450 3.717861 5.564609 15 H 4.663790 4.026192 1.080712 2.433221 4.761203 16 H 2.698720 1.080712 4.026192 5.614530 5.934936 17 S 4.163514 3.054786 3.054769 4.634251 5.811382 18 O 4.232788 3.890100 3.890034 4.698049 5.463175 19 O 5.229705 3.533317 3.533230 5.607974 7.054310 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717861 0.000000 14 H 6.011609 4.937112 2.104885 0.000000 15 H 5.934936 5.614530 3.739210 1.797900 0.000000 16 H 4.761203 2.433221 1.797900 3.739211 5.106813 17 S 5.811399 4.634290 2.926146 2.926145 3.690817 18 O 5.463229 4.698170 4.069683 4.069649 4.406748 19 O 7.054354 5.608085 2.985558 2.985496 4.093203 16 17 18 19 16 H 0.000000 17 S 3.690846 0.000000 18 O 4.406855 1.403912 0.000000 19 O 4.093337 1.406120 2.643698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437301 0.6239405 0.6184115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0585865497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394439827E-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 0.000345139 -0.000005074 -0.000485551 2 6 0.000345117 0.000005022 -0.000485522 3 6 0.000161948 -0.000011306 -0.000176700 4 6 -0.000092254 0.000009825 0.000192257 5 6 -0.000092245 -0.000009820 0.000192260 6 6 0.000161971 0.000011285 -0.000176708 7 6 0.000499907 0.000021300 -0.000744524 8 6 0.000499831 -0.000021368 -0.000744427 9 1 0.000016242 -0.000001433 -0.000020520 10 1 -0.000028347 -0.000001985 0.000036666 11 1 -0.000028346 0.000001987 0.000036666 12 1 0.000016245 0.000001431 -0.000020521 13 1 0.000048199 0.000005023 -0.000070634 14 1 0.000048191 -0.000005030 -0.000070624 15 1 0.000043380 -0.000002584 -0.000071264 16 1 0.000043389 0.000002578 -0.000071276 17 16 -0.000793305 -0.000000370 0.001440387 18 8 -0.001047097 0.000000306 0.000905980 19 8 -0.000147967 0.000000214 0.000334056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440387 RMS 0.000358218 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 = 0.004381601 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83973 # 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 0.782461 -0.744275 -0.807092 2 6 0 0.782431 0.744198 -0.807144 3 6 0 1.891112 1.416547 -0.108177 4 6 0 2.879406 0.729151 0.495536 5 6 0 2.879439 -0.729052 0.495582 6 6 0 1.891173 -1.416531 -0.108085 7 6 0 -0.176509 -1.472585 -1.404492 8 6 0 -0.176563 1.472428 -1.404603 9 1 0 1.874074 2.506716 -0.108941 10 1 0 3.701965 1.229252 1.005305 11 1 0 3.702021 -1.229084 1.005381 12 1 0 1.874185 -2.506700 -0.108780 13 1 0 -1.001249 -1.051413 -1.962976 14 1 0 -1.001282 1.051184 -1.963065 15 1 0 -0.187811 2.553020 -1.401216 16 1 0 -0.187713 -2.553178 -1.401028 17 16 0 -1.965405 -0.000019 0.617931 18 8 0 -1.544493 0.000117 1.957309 19 8 0 -3.147009 0.000023 -0.144287 --------------------------------------------------------------------- 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 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 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 2.147562 2.782387 4.230468 4.926883 4.605232 14 H 2.782388 2.147562 3.455436 4.605232 4.926883 15 H 3.488061 2.136850 2.699155 4.041285 4.876255 16 H 2.136849 3.488061 4.663872 4.876255 4.041285 17 S 3.183610 3.183598 4.172123 4.900905 4.900915 18 O 3.689274 3.689232 4.251574 4.715841 4.715878 19 O 4.053890 4.053847 5.233594 6.103989 6.104020 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945013 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134037 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713237 4.936113 6.011019 14 H 4.230468 2.713238 1.081428 3.718067 5.564482 15 H 4.663872 4.025623 1.080657 2.433822 4.761729 16 H 2.699155 1.080657 4.025623 5.614533 5.935218 17 S 4.172146 3.075515 3.075499 4.642592 5.812078 18 O 4.251652 3.916878 3.916808 4.715828 5.471965 19 O 5.233662 3.546909 3.546818 5.612133 7.052731 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 6.011019 4.936114 2.102596 0.000000 15 H 5.935218 5.614534 3.737539 1.798034 0.000000 16 H 4.761729 2.433822 1.798034 3.737540 5.106199 17 S 5.812094 4.642629 2.948916 2.948914 3.708747 18 O 5.472020 4.715953 4.095053 4.095015 4.431432 19 O 7.052776 5.612246 3.002904 3.002838 4.105426 16 17 18 19 16 H 0.000000 17 S 3.708774 0.000000 18 O 4.431545 1.403959 0.000000 19 O 4.105565 1.406116 2.642870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329799 0.6209492 0.6170312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7559961786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996533665E-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 -0.000005085 -0.000452920 2 6 0.000324238 0.000005034 -0.000452889 3 6 0.000151570 -0.000011049 -0.000164446 4 6 -0.000082163 0.000009146 0.000169780 5 6 -0.000082154 -0.000009142 0.000169782 6 6 0.000151593 0.000011029 -0.000164454 7 6 0.000472882 0.000018237 -0.000695207 8 6 0.000472801 -0.000018303 -0.000695105 9 1 0.000015002 -0.000001359 -0.000018697 10 1 -0.000026071 -0.000001877 0.000032826 11 1 -0.000026070 0.000001879 0.000032827 12 1 0.000015006 0.000001357 -0.000018698 13 1 0.000046247 0.000004091 -0.000067073 14 1 0.000046239 -0.000004098 -0.000067062 15 1 0.000040971 -0.000002160 -0.000065891 16 1 0.000040981 0.000002155 -0.000065904 17 16 -0.000757403 -0.000000392 0.001368177 18 8 -0.001001533 0.000000315 0.000855641 19 8 -0.000126397 0.000000222 0.000299313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368177 RMS 0.000338284 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 = 0.004438013 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08404 # 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 0.787893 -0.744274 -0.814749 2 6 0 0.787863 0.744196 -0.814801 3 6 0 1.893509 1.416558 -0.111030 4 6 0 2.878253 0.729159 0.498439 5 6 0 2.878286 -0.729060 0.498486 6 6 0 1.893571 -1.416542 -0.110938 7 6 0 -0.168542 -1.472362 -1.416338 8 6 0 -0.168598 1.472204 -1.416448 9 1 0 1.876973 2.506729 -0.112696 10 1 0 3.698096 1.229240 1.012575 11 1 0 3.698152 -1.229071 1.012652 12 1 0 1.877083 -2.506714 -0.112536 13 1 0 -0.992115 -1.050393 -1.975901 14 1 0 -0.992150 1.050163 -1.975988 15 1 0 -0.179607 2.552750 -1.414407 16 1 0 -0.179507 -2.552909 -1.414222 17 16 0 -1.970254 -0.000021 0.626565 18 8 0 -1.557226 0.000121 1.968439 19 8 0 -3.148616 0.000026 -0.140643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 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 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.147187 2.781551 4.229707 4.926350 4.604981 14 H 2.781552 2.147188 3.455335 4.604981 4.926350 15 H 3.487982 2.136912 2.699543 4.041655 4.876489 16 H 2.136912 3.487982 4.663944 4.876489 4.041655 17 S 3.199793 3.199782 4.180838 4.904706 4.904716 18 O 3.714814 3.714770 4.270604 4.729257 4.729295 19 O 4.062574 4.062529 5.237410 6.104361 6.104392 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944566 0.000000 9 H 3.923307 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 2.637114 4.660127 5.013442 4.305729 13 H 3.455334 1.081407 2.711948 4.935212 6.010474 14 H 4.229708 2.711950 1.081407 3.718239 5.564349 15 H 4.663945 4.025128 1.080605 2.434356 4.762195 16 H 2.699543 1.080604 4.025128 5.614536 5.935470 17 S 4.180859 3.096354 3.096339 4.650963 5.812941 18 O 4.270684 3.943776 3.943701 4.733701 5.481133 19 O 5.237480 3.560361 3.560266 5.616127 7.051124 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 2.100556 0.000000 15 H 5.935470 5.614536 3.736052 1.798157 0.000000 16 H 4.762195 2.434356 1.798157 3.736054 5.105659 17 S 5.812956 4.650998 2.972014 2.972012 3.726745 18 O 5.481190 4.733831 4.120771 4.120728 4.456164 19 O 7.051170 5.616243 3.020273 3.020203 4.117510 16 17 18 19 16 H 0.000000 17 S 3.726771 0.000000 18 O 4.456284 1.404001 0.000000 19 O 4.117656 1.406110 2.642111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223927 0.6179567 0.6156196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4544765536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507583308E-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000305658 -0.000005120 -0.000423876 2 6 0.000305634 0.000005071 -0.000423843 3 6 0.000142336 -0.000010712 -0.000153639 4 6 -0.000072837 0.000008481 0.000149999 5 6 -0.000072829 -0.000008479 0.000150000 6 6 0.000142361 0.000010692 -0.000153650 7 6 0.000448912 0.000015827 -0.000651612 8 6 0.000448826 -0.000015889 -0.000651507 9 1 0.000013892 -0.000001280 -0.000017089 10 1 -0.000023974 -0.000001771 0.000029460 11 1 -0.000023974 0.000001773 0.000029461 12 1 0.000013896 0.000001278 -0.000017090 13 1 0.000044517 0.000003334 -0.000063792 14 1 0.000044508 -0.000003340 -0.000063781 15 1 0.000038836 -0.000001820 -0.000061212 16 1 0.000038847 0.000001815 -0.000061225 17 16 -0.000726228 -0.000000416 0.001303657 18 8 -0.000960936 0.000000324 0.000810481 19 8 -0.000107446 0.000000231 0.000269256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303657 RMS 0.000320641 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 = 0.004476555 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32835 # 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 0.793318 -0.744272 -0.822328 2 6 0 0.793287 0.744193 -0.822379 3 6 0 1.895898 1.416565 -0.113849 4 6 0 2.877185 0.729166 0.501159 5 6 0 2.877218 -0.729068 0.501206 6 6 0 1.895961 -1.416550 -0.113757 7 6 0 -0.160547 -1.472171 -1.428095 8 6 0 -0.160604 1.472011 -1.428202 9 1 0 1.879820 2.506737 -0.116327 10 1 0 3.694365 1.229228 1.019525 11 1 0 3.694421 -1.229059 1.019601 12 1 0 1.879932 -2.506722 -0.116167 13 1 0 -0.982855 -1.049484 -1.988938 14 1 0 -0.982891 1.049252 -1.989022 15 1 0 -0.171384 2.552513 -1.427383 16 1 0 -0.171282 -2.552673 -1.427201 17 16 0 -1.975168 -0.000024 0.635266 18 8 0 -1.570144 0.000126 1.979615 19 8 0 -3.150085 0.000029 -0.137192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 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 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 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 2.146840 2.780794 4.229016 4.925859 4.604741 14 H 2.780795 2.146840 3.455231 4.604742 4.925860 15 H 3.487912 2.136969 2.699889 4.041985 4.876699 16 H 2.136969 3.487912 4.664009 4.876699 4.041985 17 S 3.216053 3.216043 4.189637 4.908670 4.908679 18 O 3.740450 3.740404 4.289796 4.743003 4.743042 19 O 4.071096 4.071050 5.241094 6.104681 6.104713 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944182 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 1.081387 2.710804 4.934398 6.009972 14 H 4.229017 2.710805 1.081388 3.718381 5.564213 15 H 4.664009 4.024698 1.080556 2.434830 4.762610 16 H 2.699890 1.080556 4.024698 5.614538 5.935694 17 S 4.189656 3.117294 3.117279 4.659365 5.813977 18 O 4.289879 3.970782 3.970701 4.751666 5.490676 19 O 5.241166 3.573674 3.573574 5.619962 7.049498 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 2.098736 0.000000 15 H 5.935694 5.614538 3.734730 1.798270 0.000000 16 H 4.762610 2.434831 1.798270 3.734731 5.105185 17 S 5.813990 4.659397 2.995412 2.995410 3.744810 18 O 5.490735 4.751801 4.146807 4.146760 4.480943 19 O 7.049546 5.620082 3.037652 3.037577 4.129459 16 17 18 19 16 H 0.000000 17 S 3.744835 0.000000 18 O 4.481071 1.404037 0.000000 19 O 4.129610 1.406101 2.641417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119755 0.6149634 0.6141762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541301474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938119365E-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=2.54D-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 0.000289172 -0.000005157 -0.000398162 2 6 0.000289135 0.000005109 -0.000398114 3 6 0.000134244 -0.000010335 -0.000144249 4 6 -0.000064413 0.000007866 0.000132749 5 6 -0.000064401 -0.000007866 0.000132743 6 6 0.000134266 0.000010318 -0.000144260 7 6 0.000427573 0.000013936 -0.000612981 8 6 0.000427496 -0.000013993 -0.000612888 9 1 0.000012918 -0.000001203 -0.000015696 10 1 -0.000022085 -0.000001674 0.000026530 11 1 -0.000022084 0.000001673 0.000026529 12 1 0.000012919 0.000001201 -0.000015697 13 1 0.000042968 0.000002718 -0.000060756 14 1 0.000042960 -0.000002723 -0.000060747 15 1 0.000036933 -0.000001546 -0.000057112 16 1 0.000036940 0.000001541 -0.000057122 17 16 -0.000698667 -0.000000446 0.001245730 18 8 -0.000924969 0.000000341 0.000769917 19 8 -0.000090904 0.000000240 0.000243588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245730 RMS 0.000305007 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 = 0.004509781 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57266 # 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 0.798736 -0.744268 -0.829831 2 6 0 0.798704 0.744189 -0.829882 3 6 0 1.898283 1.416569 -0.116638 4 6 0 2.876202 0.729173 0.503703 5 6 0 2.876235 -0.729074 0.503750 6 6 0 1.898346 -1.416554 -0.116546 7 6 0 -0.152528 -1.472006 -1.439760 8 6 0 -0.152587 1.471845 -1.439865 9 1 0 1.882622 2.506741 -0.119845 10 1 0 3.690771 1.229217 1.026168 11 1 0 3.690827 -1.229048 1.026244 12 1 0 1.882735 -2.506726 -0.119685 13 1 0 -0.973478 -1.048672 -2.002066 14 1 0 -0.973516 1.048439 -2.002148 15 1 0 -0.163145 2.552304 -1.440154 16 1 0 -0.163041 -2.552465 -1.439975 17 16 0 -1.980144 -0.000028 0.644025 18 8 0 -1.583244 0.000131 1.990829 19 8 0 -3.151424 0.000033 -0.133917 --------------------------------------------------------------------- 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 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 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 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146518 2.780107 4.228388 4.925409 4.604514 14 H 2.780108 2.146518 3.455127 4.604514 4.925409 15 H 3.487850 2.137023 2.700199 4.042279 4.876887 16 H 2.137022 3.487849 4.664066 4.876887 4.042279 17 S 3.232386 3.232376 4.198518 4.912792 4.912800 18 O 3.766176 3.766127 4.309147 4.757069 4.757111 19 O 4.079466 4.079418 5.244656 6.104956 6.104989 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 4.659875 2.637335 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134038 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709786 4.933662 6.009509 14 H 4.228389 2.709787 1.081369 3.718499 5.564076 15 H 4.664066 4.024324 1.080510 2.435253 4.762979 16 H 2.700199 1.080510 4.024324 5.614538 5.935895 17 S 4.198536 3.138321 3.138307 4.667799 5.815183 18 O 4.309234 3.997884 3.997798 4.769724 5.500587 19 O 5.244731 3.586851 3.586748 5.623647 7.047859 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718499 0.000000 14 H 6.009509 4.933663 2.097111 0.000000 15 H 5.935894 5.614539 3.733552 1.798373 0.000000 16 H 4.762979 2.435253 1.798374 3.733553 5.104769 17 S 5.815195 4.667828 3.019077 3.019075 3.762936 18 O 5.500648 4.769865 4.173130 4.173078 4.505765 19 O 7.047908 5.623771 3.055031 3.054951 4.141275 16 17 18 19 16 H 0.000000 17 S 3.762958 0.000000 18 O 4.505901 1.404070 0.000000 19 O 4.141433 1.406090 2.640783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017343 0.6127006 0.6119697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8550659333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297385197E-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=6.36D-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 0.000274609 -0.000005189 -0.000375461 2 6 0.000274590 0.000005145 -0.000375431 3 6 0.000127165 -0.000009952 -0.000136134 4 6 -0.000056910 0.000007291 0.000117776 5 6 -0.000056904 -0.000007294 0.000117775 6 6 0.000127193 0.000009932 -0.000136151 7 6 0.000408474 0.000012444 -0.000578634 8 6 0.000408393 -0.000012497 -0.000578534 9 1 0.000012074 -0.000001132 -0.000014506 10 1 -0.000020399 -0.000001579 0.000023995 11 1 -0.000020399 0.000001580 0.000023997 12 1 0.000012077 0.000001130 -0.000014507 13 1 0.000041571 0.000002218 -0.000057942 14 1 0.000041563 -0.000002224 -0.000057931 15 1 0.000035230 -0.000001325 -0.000053516 16 1 0.000035240 0.000001321 -0.000053528 17 16 -0.000673949 -0.000000477 0.001193513 18 8 -0.000893099 0.000000354 0.000733392 19 8 -0.000076520 0.000000253 0.000221825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193513 RMS 0.000291112 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 = 0.004542687 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81697 # 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 0.804149 -0.744264 -0.837261 2 6 0 0.804117 0.744183 -0.837311 3 6 0 1.900667 1.416570 -0.119402 4 6 0 2.875301 0.729178 0.506082 5 6 0 2.875334 -0.729079 0.506128 6 6 0 1.900730 -1.416555 -0.119311 7 6 0 -0.144489 -1.471864 -1.451333 8 6 0 -0.144549 1.471702 -1.451436 9 1 0 1.885385 2.506741 -0.123263 10 1 0 3.687307 1.229207 1.032524 11 1 0 3.687364 -1.229038 1.032601 12 1 0 1.885498 -2.506727 -0.123103 13 1 0 -0.963997 -1.047945 -2.015265 14 1 0 -0.964037 1.047711 -2.015344 15 1 0 -0.154895 2.552119 -1.452731 16 1 0 -0.154789 -2.552281 -1.452555 17 16 0 -1.985177 -0.000031 0.652835 18 8 0 -1.596522 0.000136 2.002072 19 8 0 -3.152640 0.000037 -0.130801 --------------------------------------------------------------------- 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 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.146219 2.779483 4.227816 4.924994 4.604299 14 H 2.779484 2.146220 3.455023 4.604299 4.924995 15 H 3.487794 2.137072 2.700476 4.042542 4.877056 16 H 2.137072 3.487794 4.664116 4.877056 4.042542 17 S 3.248785 3.248777 4.207480 4.917065 4.917073 18 O 3.791987 3.791935 4.328657 4.771446 4.771489 19 O 4.087694 4.087644 5.248105 6.105190 6.105224 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455023 1.081352 2.708878 4.932996 6.009083 14 H 4.227818 2.708879 1.081352 3.718595 5.563942 15 H 4.664116 4.023997 1.080467 2.435629 4.763308 16 H 2.700477 1.080467 4.023997 5.614538 5.936074 17 S 4.207496 3.159422 3.159409 4.676268 5.816551 18 O 4.328748 4.025071 4.024979 4.787880 5.510852 19 O 5.248182 3.599899 3.599790 5.627195 7.046209 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009083 4.932997 2.095656 0.000000 15 H 5.936074 5.614538 3.732499 1.798468 0.000000 16 H 4.763308 2.435629 1.798469 3.732500 5.104400 17 S 5.816562 4.676294 3.042973 3.042970 3.781112 18 O 5.510916 4.788027 4.199710 4.199653 4.530626 19 O 7.046260 5.627323 3.072398 3.072313 4.152962 16 17 18 19 16 H 0.000000 17 S 3.781133 0.000000 18 O 4.530770 1.404099 0.000000 19 O 4.153128 1.406078 2.640199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916735 0.6111930 0.6089765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5573925734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593372706E-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=1.77D-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 0.000261715 -0.000005212 -0.000355404 2 6 0.000261691 0.000005167 -0.000355368 3 6 0.000121046 -0.000009579 -0.000129147 4 6 -0.000050345 0.000006804 0.000104819 5 6 -0.000050335 -0.000006806 0.000104813 6 6 0.000121068 0.000009560 -0.000129158 7 6 0.000391318 0.000011272 -0.000547990 8 6 0.000391231 -0.000011322 -0.000547884 9 1 0.000011346 -0.000001068 -0.000013497 10 1 -0.000018910 -0.000001497 0.000021801 11 1 -0.000018910 0.000001497 0.000021802 12 1 0.000011350 0.000001066 -0.000013499 13 1 0.000040294 0.000001814 -0.000055324 14 1 0.000040286 -0.000001819 -0.000055314 15 1 0.000033692 -0.000001146 -0.000050333 16 1 0.000033702 0.000001143 -0.000050346 17 16 -0.000651473 -0.000000509 0.001146223 18 8 -0.000864780 0.000000368 0.000700325 19 8 -0.000063986 0.000000266 0.000203480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146223 RMS 0.000278706 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 = 0.004590499 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06128 # 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 0.809558 -0.744258 -0.844623 2 6 0 0.809526 0.744177 -0.844673 3 6 0 1.903052 1.416568 -0.122147 4 6 0 2.874478 0.729183 0.508306 5 6 0 2.874511 -0.729084 0.508352 6 6 0 1.903116 -1.416554 -0.122056 7 6 0 -0.136433 -1.471741 -1.462813 8 6 0 -0.136495 1.471578 -1.462914 9 1 0 1.888116 2.506738 -0.126595 10 1 0 3.683966 1.229198 1.038614 11 1 0 3.684022 -1.229028 1.038691 12 1 0 1.888230 -2.506724 -0.126436 13 1 0 -0.954425 -1.047292 -2.028515 14 1 0 -0.954467 1.047057 -2.028591 15 1 0 -0.146640 2.551955 -1.465121 16 1 0 -0.146531 -2.552119 -1.464948 17 16 0 -1.990261 -0.000036 0.661688 18 8 0 -1.609975 0.000142 2.013337 19 8 0 -3.153741 0.000041 -0.127826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 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 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 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 3.962742 3.393903 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778914 4.227295 4.924614 4.604096 14 H 2.778916 2.145943 3.454922 4.604097 4.924615 15 H 3.487743 2.137117 2.700726 4.042779 4.877209 16 H 2.137117 3.487743 4.664159 4.877209 4.042779 17 S 3.265246 3.265238 4.216521 4.921480 4.921487 18 O 3.817880 3.817825 4.348323 4.786119 4.786163 19 O 4.095793 4.095741 5.251451 6.105386 6.105421 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 3.393904 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 5.013463 4.305708 13 H 3.454921 1.081336 2.708065 4.932390 6.008690 14 H 4.227296 2.708067 1.081336 3.718674 5.563810 15 H 4.664159 4.023710 1.080427 2.435965 4.763603 16 H 2.700726 1.080427 4.023709 5.614535 5.936235 17 S 4.216535 3.180582 3.180571 4.684775 5.818070 18 O 4.348418 4.052331 4.052232 4.806139 5.521455 19 O 5.251531 3.612822 3.612707 5.630617 7.044547 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 6.008691 4.932391 2.094349 0.000000 15 H 5.936235 5.614536 3.731556 1.798556 0.000000 16 H 4.763603 2.435966 1.798556 3.731557 5.104074 17 S 5.818079 4.684797 3.067066 3.067063 3.799331 18 O 5.521521 4.806292 4.226515 4.226453 4.555520 19 O 7.044599 5.630750 3.089744 3.089653 4.164526 16 17 18 19 16 H 0.000000 17 S 3.799349 0.000000 18 O 4.555675 1.404127 0.000000 19 O 4.164700 1.406065 2.639658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817962 0.6096538 0.6059848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612161529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832884844E-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 0.000250281 -0.000005209 -0.000337608 2 6 0.000250258 0.000005168 -0.000337574 3 6 0.000115710 -0.000009226 -0.000123140 4 6 -0.000044640 0.000006364 0.000093613 5 6 -0.000044631 -0.000006367 0.000093609 6 6 0.000115734 0.000009207 -0.000123156 7 6 0.000375763 0.000010345 -0.000520483 8 6 0.000375671 -0.000010394 -0.000520372 9 1 0.000010723 -0.000001014 -0.000012641 10 1 -0.000017605 -0.000001420 0.000019898 11 1 -0.000017605 0.000001421 0.000019898 12 1 0.000010726 0.000001012 -0.000012643 13 1 0.000039115 0.000001485 -0.000052880 14 1 0.000039106 -0.000001489 -0.000052869 15 1 0.000032297 -0.000001002 -0.000047506 16 1 0.000032309 0.000000998 -0.000047520 17 16 -0.000630772 -0.000000546 0.001103163 18 8 -0.000839419 0.000000386 0.000670194 19 8 -0.000053022 0.000000282 0.000188016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103163 RMS 0.000267555 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 = 0.004654078 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30559 # 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 0.814967 -0.744251 -0.851923 2 6 0 0.814934 0.744169 -0.851972 3 6 0 1.905442 1.416565 -0.124879 4 6 0 2.873726 0.729187 0.510388 5 6 0 2.873759 -0.729088 0.510435 6 6 0 1.905506 -1.416550 -0.124789 7 6 0 -0.128365 -1.471633 -1.474202 8 6 0 -0.128429 1.471469 -1.474300 9 1 0 1.890821 2.506733 -0.129857 10 1 0 3.680736 1.229189 1.044461 11 1 0 3.680793 -1.229019 1.044538 12 1 0 1.890936 -2.506720 -0.129699 13 1 0 -0.944773 -1.046703 -2.041798 14 1 0 -0.944817 1.046466 -2.041871 15 1 0 -0.138383 2.551808 -1.477334 16 1 0 -0.138272 -2.551973 -1.477165 17 16 0 -1.995390 -0.000040 0.670579 18 8 0 -1.623598 0.000149 2.024616 19 8 0 -3.154734 0.000046 -0.124975 --------------------------------------------------------------------- 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 2.487320 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145685 2.778395 4.226817 4.924264 4.603907 14 H 2.778396 2.145686 3.454823 4.603907 4.924265 15 H 3.487696 2.137160 2.700950 4.042993 4.877346 16 H 2.137159 3.487696 4.664197 4.877347 4.042993 17 S 3.281763 3.281757 4.225637 4.926025 4.926030 18 O 3.843853 3.843795 4.368144 4.801073 4.801120 19 O 4.103774 4.103719 5.254703 6.105543 6.105580 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081320 2.707335 4.931837 6.008328 14 H 4.226819 2.707336 1.081321 3.718739 5.563683 15 H 4.664197 4.023455 1.080389 2.436267 4.763868 16 H 2.700950 1.080389 4.023455 5.614532 5.936380 17 S 4.225648 3.201789 3.201779 4.693320 5.819725 18 O 4.368244 4.079656 4.079550 4.824506 5.532377 19 O 5.254786 3.625626 3.625505 5.633927 7.042870 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563683 3.718739 0.000000 14 H 6.008329 4.931839 2.093169 0.000000 15 H 5.936379 5.614532 3.730706 1.798636 0.000000 16 H 4.763869 2.436267 1.798636 3.730707 5.103781 17 S 5.819733 4.693338 3.091324 3.091320 3.817583 18 O 5.532447 4.824667 4.253519 4.253450 4.580446 19 O 7.042924 5.634065 3.107060 3.106963 4.175972 16 17 18 19 16 H 0.000000 17 S 3.817598 0.000000 18 O 4.580611 1.404154 0.000000 19 O 4.176154 1.406052 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721045 0.6080839 0.6029958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9666380775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021621156E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-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=7.87D-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 0.000240047 -0.000005201 -0.000321723 2 6 0.000240023 0.000005158 -0.000321685 3 6 0.000111045 -0.000008901 -0.000117922 4 6 -0.000039718 0.000006004 0.000083879 5 6 -0.000039709 -0.000006007 0.000083876 6 6 0.000111070 0.000008883 -0.000117940 7 6 0.000361551 0.000009612 -0.000495613 8 6 0.000361454 -0.000009657 -0.000495499 9 1 0.000010185 -0.000000966 -0.000011917 10 1 -0.000016464 -0.000001356 0.000018241 11 1 -0.000016463 0.000001357 0.000018241 12 1 0.000010189 0.000000964 -0.000011919 13 1 0.000038009 0.000001221 -0.000050591 14 1 0.000037999 -0.000001225 -0.000050579 15 1 0.000031019 -0.000000887 -0.000044976 16 1 0.000031030 0.000000884 -0.000044990 17 16 -0.000611465 -0.000000582 0.001063691 18 8 -0.000816461 0.000000403 0.000642502 19 8 -0.000043341 0.000000297 0.000174926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063691 RMS 0.000257445 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 = 0.004738631 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54990 # 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 0.820377 -0.744244 -0.859166 2 6 0 0.820343 0.744161 -0.859214 3 6 0 1.907838 1.416559 -0.127604 4 6 0 2.873039 0.729190 0.512340 5 6 0 2.873073 -0.729092 0.512386 6 6 0 1.907903 -1.416546 -0.127514 7 6 0 -0.120287 -1.471538 -1.485498 8 6 0 -0.120353 1.471372 -1.485593 9 1 0 1.893509 2.506726 -0.133064 10 1 0 3.677607 1.229181 1.050085 11 1 0 3.677664 -1.229011 1.050162 12 1 0 1.893625 -2.506713 -0.132906 13 1 0 -0.935053 -1.046169 -2.055095 14 1 0 -0.935100 1.045931 -2.055164 15 1 0 -0.130130 2.551676 -1.489380 16 1 0 -0.130015 -2.551842 -1.489215 17 16 0 -2.000559 -0.000046 0.679500 18 8 0 -1.637388 0.000156 2.035903 19 8 0 -3.155624 0.000051 -0.122232 --------------------------------------------------------------------- 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 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 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 2.145446 2.777918 4.226379 4.923941 4.603729 14 H 2.777919 2.145447 3.454729 4.603730 4.923942 15 H 3.487652 2.137199 2.701154 4.043187 4.877472 16 H 2.137199 3.487652 4.664229 4.877472 4.043187 17 S 3.298333 3.298329 4.234826 4.930688 4.930692 18 O 3.869905 3.869843 4.388118 4.816294 4.816343 19 O 4.111646 4.111588 5.257867 6.105662 6.105700 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305380 4.305690 2.458191 12 H 1.090274 2.637600 4.659510 5.013439 4.305690 13 H 3.454728 1.081306 2.706673 4.931331 6.007994 14 H 4.226380 2.706675 1.081306 3.718793 5.563562 15 H 4.664229 4.023228 1.080354 2.436540 4.764109 16 H 2.701154 1.080354 4.023228 5.614526 5.936511 17 S 4.234833 3.223031 3.223022 4.701906 5.821503 18 O 4.388223 4.107036 4.106922 4.842989 5.543601 19 O 5.257954 3.638315 3.638187 5.637134 7.041174 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007995 4.931333 2.092099 0.000000 15 H 5.936511 5.614526 3.729936 1.798710 0.000000 16 H 4.764109 2.436540 1.798710 3.729937 5.103518 17 S 5.821508 4.701920 3.115716 3.115712 3.835861 18 O 5.543673 4.843157 4.280693 4.280618 4.605399 19 O 7.041231 5.637277 3.124335 3.124231 4.187302 16 17 18 19 16 H 0.000000 17 S 3.835873 0.000000 18 O 4.605575 1.404180 0.000000 19 O 4.187495 1.406041 2.638672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625990 0.6064842 0.6000107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6737567385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117164258685E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=7.20D-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 0.000230814 -0.000005171 -0.000307408 2 6 0.000230789 0.000005129 -0.000307371 3 6 0.000106906 -0.000008607 -0.000113364 4 6 -0.000035473 0.000005678 0.000075392 5 6 -0.000035468 -0.000005682 0.000075391 6 6 0.000106936 0.000008589 -0.000113389 7 6 0.000348408 0.000009028 -0.000472925 8 6 0.000348307 -0.000009071 -0.000472804 9 1 0.000009717 -0.000000925 -0.000011298 10 1 -0.000015464 -0.000001296 0.000016785 11 1 -0.000015464 0.000001297 0.000016785 12 1 0.000009721 0.000000924 -0.000011301 13 1 0.000036960 0.000001005 -0.000048437 14 1 0.000036950 -0.000001010 -0.000048426 15 1 0.000029832 -0.000000793 -0.000042686 16 1 0.000029845 0.000000790 -0.000042701 17 16 -0.000593216 -0.000000621 0.001027188 18 8 -0.000795406 0.000000423 0.000616811 19 8 -0.000034693 0.000000312 0.000163759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027188 RMS 0.000248180 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 = 0.004843655 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79421 # 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 0.825789 -0.744235 -0.866357 2 6 0 0.825755 0.744152 -0.866404 3 6 0 1.910242 1.416553 -0.130326 4 6 0 2.872412 0.729193 0.514172 5 6 0 2.872446 -0.729095 0.514218 6 6 0 1.910308 -1.416540 -0.130236 7 6 0 -0.112205 -1.471453 -1.496703 8 6 0 -0.112273 1.471286 -1.496795 9 1 0 1.896183 2.506718 -0.136227 10 1 0 3.674569 1.229173 1.055506 11 1 0 3.674626 -1.229003 1.055583 12 1 0 1.896300 -2.506705 -0.136069 13 1 0 -0.925276 -1.045681 -2.068392 14 1 0 -0.925326 1.045442 -2.068457 15 1 0 -0.121883 2.551555 -1.501266 16 1 0 -0.121765 -2.551722 -1.501105 17 16 0 -2.005760 -0.000051 0.688449 18 8 0 -1.651341 0.000164 2.047193 19 8 0 -3.156415 0.000057 -0.119584 --------------------------------------------------------------------- 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 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145224 2.777478 4.225974 4.923642 4.603563 14 H 2.777480 2.145225 3.454638 4.603564 4.923643 15 H 3.487610 2.137235 2.701340 4.043364 4.877586 16 H 2.137235 3.487610 4.664257 4.877586 4.043364 17 S 3.314951 3.314948 4.244082 4.935457 4.935459 18 O 3.896034 3.895968 4.408244 4.831768 4.831819 19 O 4.119416 4.119356 5.260949 6.105738 6.105778 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 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 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706071 4.930865 6.007684 14 H 4.225976 2.706072 1.081293 3.718838 5.563446 15 H 4.664257 4.023022 1.080321 2.436787 4.764328 16 H 2.701340 1.080321 4.023022 5.614519 5.936630 17 S 4.244087 3.244297 3.244290 4.710535 5.823389 18 O 4.408354 4.134464 4.134342 4.861590 5.555107 19 O 5.261040 3.650892 3.650757 5.640246 7.039453 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563446 3.718838 0.000000 14 H 6.007685 4.930867 2.091123 0.000000 15 H 5.936630 5.614519 3.729233 1.798778 0.000000 16 H 4.764328 2.436788 1.798779 3.729235 5.103278 17 S 5.823392 4.710543 3.140216 3.140211 3.854159 18 O 5.555183 4.861768 4.308016 4.307933 4.630378 19 O 7.039512 5.640395 3.141560 3.141448 4.198520 16 17 18 19 16 H 0.000000 17 S 3.854168 0.000000 18 O 4.630567 1.404208 0.000000 19 O 4.198724 1.406031 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532800 0.6048556 0.5970306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3826632328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264569981E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-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=3.11D-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 0.000222340 -0.000005146 -0.000294354 2 6 0.000222313 0.000005104 -0.000294311 3 6 0.000103208 -0.000008337 -0.000109316 4 6 -0.000031830 0.000005418 0.000067919 5 6 -0.000031822 -0.000005423 0.000067914 6 6 0.000103236 0.000008321 -0.000109338 7 6 0.000336129 0.000008563 -0.000452012 8 6 0.000336022 -0.000008603 -0.000451888 9 1 0.000009312 -0.000000890 -0.000010769 10 1 -0.000014585 -0.000001246 0.000015496 11 1 -0.000014585 0.000001247 0.000015495 12 1 0.000009315 0.000000889 -0.000010770 13 1 0.000035945 0.000000830 -0.000046390 14 1 0.000035933 -0.000000834 -0.000046377 15 1 0.000028725 -0.000000720 -0.000040607 16 1 0.000028738 0.000000717 -0.000040622 17 16 -0.000575730 -0.000000666 0.000993098 18 8 -0.000775816 0.000000446 0.000592709 19 8 -0.000026848 0.000000331 0.000154124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993098 RMS 0.000239588 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 = 0.004972198 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03853 # 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 0.831205 -0.744226 -0.873501 2 6 0 0.831170 0.744142 -0.873546 3 6 0 1.912657 1.416545 -0.133050 4 6 0 2.871839 0.729196 0.515893 5 6 0 2.871873 -0.729097 0.515938 6 6 0 1.912723 -1.416532 -0.132961 7 6 0 -0.104119 -1.471375 -1.507818 8 6 0 -0.104190 1.471207 -1.507907 9 1 0 1.898851 2.506708 -0.139358 10 1 0 3.671611 1.229166 1.060742 11 1 0 3.671669 -1.228995 1.060819 12 1 0 1.898969 -2.506696 -0.139202 13 1 0 -0.915453 -1.045233 -2.081673 14 1 0 -0.915505 1.044993 -2.081735 15 1 0 -0.113646 2.551444 -1.513000 16 1 0 -0.113524 -2.551612 -1.512845 17 16 0 -2.010989 -0.000058 0.697421 18 8 0 -1.665454 0.000172 2.058481 19 8 0 -3.157108 0.000063 -0.117019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 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 2.487082 3.781198 4.218322 3.674656 8 C 2.487083 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 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145017 2.777070 4.225599 4.923365 4.603407 14 H 2.777072 2.145018 3.454551 4.603408 4.923366 15 H 3.487570 2.137269 2.701511 4.043528 4.877691 16 H 2.137269 3.487570 4.664281 4.877691 4.043528 17 S 3.331613 3.331612 4.253403 4.940321 4.940321 18 O 3.922238 3.922168 4.428521 4.847482 4.847536 19 O 4.127090 4.127026 5.263953 6.105769 6.105811 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 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454551 1.081281 2.705517 4.930434 6.007396 14 H 4.225601 2.705519 1.081281 3.718876 5.563337 15 H 4.664281 4.022833 1.080290 2.437014 4.764529 16 H 2.701511 1.080290 4.022833 5.614510 5.936740 17 S 4.253404 3.265578 3.265574 4.719208 5.825370 18 O 4.428637 4.161936 4.161804 4.880316 5.566882 19 O 5.264047 3.663358 3.663215 5.643270 7.037700 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718876 0.000000 14 H 6.007398 4.930435 2.090226 0.000000 15 H 5.936739 5.614510 3.728588 1.798842 0.000000 16 H 4.764530 2.437015 1.798842 3.728589 5.103056 17 S 5.825371 4.719210 3.164799 3.164794 3.872471 18 O 5.566962 4.880503 4.335464 4.335373 4.655381 19 O 7.037761 5.643426 3.158723 3.158602 4.209628 16 17 18 19 16 H 0.000000 17 S 3.872477 0.000000 18 O 4.655584 1.404236 0.000000 19 O 4.209844 1.406024 2.637771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441469 0.6031994 0.5940568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0934441951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325524938E-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=6.41D-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= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.06D-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 0.000214480 -0.000005091 -0.000282302 2 6 0.000214451 0.000005051 -0.000282256 3 6 0.000099828 -0.000008091 -0.000105678 4 6 -0.000028668 0.000005178 0.000061285 5 6 -0.000028660 -0.000005182 0.000061280 6 6 0.000099857 0.000008075 -0.000105702 7 6 0.000324475 0.000008176 -0.000432504 8 6 0.000324364 -0.000008215 -0.000432374 9 1 0.000008947 -0.000000860 -0.000010302 10 1 -0.000013806 -0.000001202 0.000014342 11 1 -0.000013806 0.000001203 0.000014342 12 1 0.000008951 0.000000858 -0.000010306 13 1 0.000034950 0.000000688 -0.000044438 14 1 0.000034939 -0.000000692 -0.000044426 15 1 0.000027679 -0.000000660 -0.000038688 16 1 0.000027693 0.000000658 -0.000038704 17 16 -0.000558785 -0.000000712 0.000960925 18 8 -0.000757292 0.000000469 0.000569837 19 8 -0.000019597 0.000000349 0.000145671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960925 RMS 0.000231516 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 = 0.005120926 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28284 # 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 0.836625 -0.744216 -0.880601 2 6 0 0.836589 0.744131 -0.880645 3 6 0 1.915083 1.416537 -0.135779 4 6 0 2.871314 0.729198 0.517511 5 6 0 2.871348 -0.729099 0.517556 6 6 0 1.915150 -1.416525 -0.135691 7 6 0 -0.096035 -1.471303 -1.518844 8 6 0 -0.096108 1.471134 -1.518929 9 1 0 1.901516 2.506698 -0.142468 10 1 0 3.668726 1.229159 1.065806 11 1 0 3.668784 -1.228988 1.065884 12 1 0 1.901635 -2.506686 -0.142312 13 1 0 -0.905593 -1.044818 -2.094925 14 1 0 -0.905648 1.044577 -2.094983 15 1 0 -0.105422 2.551340 -1.524591 16 1 0 -0.105296 -2.551510 -1.524441 17 16 0 -2.016240 -0.000065 0.706413 18 8 0 -1.679725 0.000182 2.069764 19 8 0 -3.157705 0.000070 -0.114530 --------------------------------------------------------------------- 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 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962764 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.144824 2.776691 4.225250 4.923107 4.603262 14 H 2.776693 2.144825 3.454469 4.603263 4.923108 15 H 3.487531 2.137301 2.701669 4.043679 4.877788 16 H 2.137301 3.487530 4.664301 4.877788 4.043679 17 S 3.348315 3.348315 4.262786 4.945270 4.945268 18 O 3.948519 3.948444 4.448947 4.863426 4.863483 19 O 4.134670 4.134603 5.266878 6.105749 6.105792 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 3.923252 4.659304 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659303 5.013384 4.305658 13 H 3.454469 1.081269 2.705005 4.930032 6.007128 14 H 4.225251 2.705007 1.081269 3.718909 5.563233 15 H 4.664301 4.022659 1.080261 2.437224 4.764716 16 H 2.701670 1.080261 4.022658 5.614500 5.936840 17 S 4.262784 3.286867 3.286865 4.727924 5.827434 18 O 4.449069 4.189445 4.189303 4.899171 5.578911 19 O 5.266977 3.675712 3.675560 5.646209 7.035908 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007129 4.930034 2.089395 0.000000 15 H 5.936840 5.614500 3.727990 1.798901 0.000000 16 H 4.764716 2.437224 1.798902 3.727992 5.102850 17 S 5.827432 4.727920 3.189443 3.189437 3.890794 18 O 5.578995 4.899368 4.363020 4.362920 4.680409 19 O 7.035972 5.646372 3.175810 3.175681 4.220626 16 17 18 19 16 H 0.000000 17 S 3.890795 0.000000 18 O 4.680627 1.404267 0.000000 19 O 4.220854 1.406019 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351989 0.6015166 0.5910904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8061810200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349397505E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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= 25 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 0.000207052 -0.000005039 -0.000271009 2 6 0.000207027 0.000004999 -0.000270965 3 6 0.000096699 -0.000007868 -0.000102341 4 6 -0.000025914 0.000004989 0.000055324 5 6 -0.000025908 -0.000004994 0.000055320 6 6 0.000096731 0.000007852 -0.000102367 7 6 0.000313290 0.000007861 -0.000414099 8 6 0.000313170 -0.000007897 -0.000413961 9 1 0.000008619 -0.000000833 -0.000009893 10 1 -0.000013108 -0.000001162 0.000013293 11 1 -0.000013107 0.000001163 0.000013293 12 1 0.000008622 0.000000832 -0.000009896 13 1 0.000033963 0.000000569 -0.000042558 14 1 0.000033950 -0.000000573 -0.000042545 15 1 0.000026676 -0.000000612 -0.000036900 16 1 0.000026690 0.000000610 -0.000036917 17 16 -0.000542164 -0.000000763 0.000930214 18 8 -0.000739509 0.000000495 0.000547897 19 8 -0.000012779 0.000000372 0.000138108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930214 RMS 0.000223834 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 = 0.005293241 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52715 # 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 0.842050 -0.744206 -0.887660 2 6 0 0.842012 0.744120 -0.887704 3 6 0 1.917521 1.416528 -0.138518 4 6 0 2.870833 0.729200 0.519032 5 6 0 2.870868 -0.729101 0.519078 6 6 0 1.917589 -1.416516 -0.138431 7 6 0 -0.087954 -1.471236 -1.529780 8 6 0 -0.088031 1.471066 -1.529862 9 1 0 1.904182 2.506686 -0.145564 10 1 0 3.665906 1.229152 1.070712 11 1 0 3.665964 -1.228981 1.070789 12 1 0 1.904303 -2.506675 -0.145409 13 1 0 -0.895706 -1.044432 -2.108137 14 1 0 -0.895765 1.044189 -2.108190 15 1 0 -0.097214 2.551243 -1.536045 16 1 0 -0.097083 -2.551413 -1.535900 17 16 0 -2.021509 -0.000073 0.715424 18 8 0 -1.694155 0.000192 2.081037 19 8 0 -3.158202 0.000078 -0.112109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 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 2.144643 2.776335 4.224922 4.922865 4.603126 14 H 2.776337 2.144644 3.454392 4.603127 4.922867 15 H 3.487492 2.137331 2.701817 4.043821 4.877878 16 H 2.137331 3.487491 4.664318 4.877878 4.043821 17 S 3.365053 3.365055 4.272228 4.950295 4.950291 18 O 3.974875 3.974795 4.469524 4.879593 4.879654 19 O 4.142155 4.142084 5.269724 6.105671 6.105717 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 H 3.454391 1.081259 2.704527 4.929656 6.006877 14 H 4.224924 2.704529 1.081259 3.718939 5.563135 15 H 4.664318 4.022494 1.080234 2.437418 4.764890 16 H 2.701817 1.080234 4.022494 5.614488 5.936934 17 S 4.272221 3.308156 3.308156 4.736686 5.829572 18 O 4.469653 4.216988 4.216835 4.918160 5.591186 19 O 5.269828 3.687950 3.687787 5.649065 7.034070 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563134 3.718939 0.000000 14 H 6.006878 4.929658 2.088621 0.000000 15 H 5.936934 5.614488 3.727433 1.798956 0.000000 16 H 4.764890 2.437419 1.798957 3.727434 5.102656 17 S 5.829567 4.736675 3.214128 3.214122 3.909123 18 O 5.591274 4.918368 4.390666 4.390556 4.705461 19 O 7.034136 5.649237 3.192807 3.192667 4.231511 16 17 18 19 16 H 0.000000 17 S 3.909120 0.000000 18 O 4.705695 1.404300 0.000000 19 O 4.231753 1.406017 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264353 0.5998082 0.5881326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5209510679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337870050E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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= 24 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 0.000199941 -0.000004981 -0.000260300 2 6 0.000199910 0.000004942 -0.000260248 3 6 0.000093742 -0.000007665 -0.000099216 4 6 -0.000023486 0.000004838 0.000049903 5 6 -0.000023478 -0.000004844 0.000049898 6 6 0.000093773 0.000007650 -0.000099247 7 6 0.000302410 0.000007586 -0.000396517 8 6 0.000302283 -0.000007620 -0.000396373 9 1 0.000008318 -0.000000809 -0.000009525 10 1 -0.000012469 -0.000001127 0.000012326 11 1 -0.000012469 0.000001127 0.000012326 12 1 0.000008323 0.000000808 -0.000009529 13 1 0.000032973 0.000000474 -0.000040740 14 1 0.000032960 -0.000000478 -0.000040726 15 1 0.000025698 -0.000000575 -0.000035208 16 1 0.000025714 0.000000573 -0.000035227 17 16 -0.000525699 -0.000000820 0.000900576 18 8 -0.000722196 0.000000524 0.000526620 19 8 -0.000006248 0.000000396 0.000131205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900576 RMS 0.000216433 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 = 0.005492792 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77146 # 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 0.847478 -0.744195 -0.894682 2 6 0 0.847439 0.744108 -0.894724 3 6 0 1.919972 1.416519 -0.141269 4 6 0 2.870393 0.729201 0.520463 5 6 0 2.870428 -0.729103 0.520508 6 6 0 1.920041 -1.416507 -0.141183 7 6 0 -0.079881 -1.471172 -1.540628 8 6 0 -0.079961 1.471000 -1.540705 9 1 0 1.906853 2.506675 -0.148653 10 1 0 3.663146 1.229145 1.075468 11 1 0 3.663204 -1.228974 1.075546 12 1 0 1.906975 -2.506664 -0.148500 13 1 0 -0.885801 -1.044069 -2.121296 14 1 0 -0.885865 1.043825 -2.121344 15 1 0 -0.089024 2.551150 -1.547366 16 1 0 -0.088889 -2.551322 -1.547227 17 16 0 -2.026792 -0.000082 0.724453 18 8 0 -1.708744 0.000203 2.092300 19 8 0 -3.158596 0.000086 -0.109755 --------------------------------------------------------------------- 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 2.875016 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.144473 2.776001 4.224614 4.922639 4.602998 14 H 2.776003 2.144474 3.454318 4.602999 4.922640 15 H 3.487453 2.137360 2.701956 4.043954 4.877962 16 H 2.137359 3.487453 4.664332 4.877963 4.043954 17 S 3.381823 3.381828 4.281726 4.955390 4.955384 18 O 4.001308 4.001223 4.490253 4.895979 4.896043 19 O 4.149542 4.149466 5.272489 6.105530 6.105578 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493015 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704078 4.929302 6.006640 14 H 4.224616 2.704080 1.081249 3.718966 5.563043 15 H 4.664333 4.022337 1.080208 2.437601 4.765054 16 H 2.701956 1.080208 4.022337 5.614474 5.937022 17 S 4.281714 3.329438 3.329441 4.745493 5.831775 18 O 4.490390 4.244562 4.244397 4.937288 5.603700 19 O 5.272598 3.700066 3.699892 5.651838 7.032177 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006642 4.929304 2.087894 0.000000 15 H 5.937021 5.614474 3.726909 1.799009 0.000000 16 H 4.765054 2.437602 1.799009 3.726910 5.102471 17 S 5.831766 4.745474 3.238836 3.238830 3.927453 18 O 5.603793 4.937509 4.418386 4.418266 4.730538 19 O 7.032247 5.652018 3.209697 3.209547 4.242278 16 17 18 19 16 H 0.000000 17 S 3.927445 0.000000 18 O 4.730790 1.404336 0.000000 19 O 4.242537 1.406017 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178551 0.5980752 0.5851843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2378278140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292132590E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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= 24 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 0.000193016 -0.000004916 -0.000249980 2 6 0.000192985 0.000004877 -0.000249926 3 6 0.000090908 -0.000007468 -0.000096264 4 6 -0.000021304 0.000004674 0.000044915 5 6 -0.000021294 -0.000004680 0.000044905 6 6 0.000090941 0.000007453 -0.000096292 7 6 0.000291700 0.000007355 -0.000379547 8 6 0.000291567 -0.000007386 -0.000379396 9 1 0.000008036 -0.000000789 -0.000009185 10 1 -0.000011881 -0.000001094 0.000011428 11 1 -0.000011880 0.000001094 0.000011427 12 1 0.000008040 0.000000787 -0.000009188 13 1 0.000031970 0.000000389 -0.000038963 14 1 0.000031955 -0.000000393 -0.000038947 15 1 0.000024752 -0.000000542 -0.000033603 16 1 0.000024768 0.000000540 -0.000033621 17 16 -0.000509295 -0.000000875 0.000871710 18 8 -0.000705126 0.000000549 0.000505743 19 8 0.000000144 0.000000423 0.000124787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871710 RMS 0.000209222 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 = 0.005718502 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 = 10.01578 # 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 0.852910 -0.744184 -0.901666 2 6 0 0.852870 0.744096 -0.901707 3 6 0 1.922438 1.416509 -0.144035 4 6 0 2.869992 0.729202 0.521805 5 6 0 2.870027 -0.729104 0.521850 6 6 0 1.922508 -1.416498 -0.143950 7 6 0 -0.071819 -1.471110 -1.551385 8 6 0 -0.071903 1.470937 -1.551458 9 1 0 1.909530 2.506663 -0.151743 10 1 0 3.660442 1.229139 1.080081 11 1 0 3.660501 -1.228968 1.080159 12 1 0 1.909654 -2.506653 -0.151591 13 1 0 -0.875889 -1.043726 -2.134390 14 1 0 -0.875956 1.043481 -2.134433 15 1 0 -0.080856 2.551061 -1.558559 16 1 0 -0.080715 -2.551233 -1.558427 17 16 0 -2.032085 -0.000092 0.733499 18 8 0 -1.723495 0.000216 2.103551 19 8 0 -3.158883 0.000096 -0.107465 --------------------------------------------------------------------- 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 2.875023 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 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 3.499547 3.923190 3.441870 2.129676 13 H 2.144313 2.775684 4.224323 4.922425 4.602878 14 H 2.775687 2.144314 3.454250 4.602879 4.922427 15 H 3.487415 2.137387 2.702087 4.044080 4.878042 16 H 2.137386 3.487414 4.664344 4.878042 4.044081 17 S 3.398622 3.398629 4.291279 4.960548 4.960540 18 O 4.027818 4.027727 4.511137 4.912582 4.912650 19 O 4.156824 4.156744 5.275167 6.105318 6.105369 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 2.637803 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 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454249 1.081240 2.703652 4.928967 6.006417 14 H 4.224325 2.703655 1.081240 3.718991 5.562956 15 H 4.664344 4.022187 1.080184 2.437774 4.765209 16 H 2.702087 1.080183 4.022186 5.614459 5.937104 17 S 4.291261 3.350706 3.350712 4.754345 5.834037 18 O 4.511282 4.272164 4.271986 4.956561 5.616451 19 O 5.275282 3.712050 3.711865 5.654525 7.030221 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006418 4.928969 2.087207 0.000000 15 H 5.937103 5.614459 3.726413 1.799058 0.000000 16 H 4.765209 2.437775 1.799059 3.726414 5.102294 17 S 5.834024 4.754318 3.263549 3.263543 3.945783 18 O 5.616550 4.956795 4.446166 4.446035 4.755641 19 O 7.030294 5.654715 3.226462 3.226299 4.252922 16 17 18 19 16 H 0.000000 17 S 3.945769 0.000000 18 O 4.755912 1.404375 0.000000 19 O 4.253198 1.406021 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094578 0.5963185 0.5822465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9568851286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212976126E-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=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 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 0.000186207 -0.000004829 -0.000239946 2 6 0.000186170 0.000004791 -0.000239887 3 6 0.000088151 -0.000007278 -0.000093403 4 6 -0.000019309 0.000004533 0.000040268 5 6 -0.000019300 -0.000004540 0.000040256 6 6 0.000088185 0.000007265 -0.000093435 7 6 0.000281065 0.000007130 -0.000363013 8 6 0.000280926 -0.000007161 -0.000362854 9 1 0.000007767 -0.000000768 -0.000008869 10 1 -0.000011324 -0.000001065 0.000010578 11 1 -0.000011325 0.000001066 0.000010580 12 1 0.000007771 0.000000767 -0.000008873 13 1 0.000030943 0.000000320 -0.000037216 14 1 0.000030928 -0.000000323 -0.000037201 15 1 0.000023810 -0.000000516 -0.000032053 16 1 0.000023828 0.000000515 -0.000032072 17 16 -0.000492799 -0.000000935 0.000843297 18 8 -0.000688111 0.000000582 0.000485171 19 8 0.000006417 0.000000447 0.000118672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843297 RMS 0.000202127 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 = 0.005963320 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 = 10.26009 # 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 0.858343 -0.744172 -0.908614 2 6 0 0.858302 0.744083 -0.908653 3 6 0 1.924918 1.416499 -0.146818 4 6 0 2.869628 0.729203 0.523060 5 6 0 2.869663 -0.729105 0.523105 6 6 0 1.924988 -1.416489 -0.146734 7 6 0 -0.063772 -1.471050 -1.562051 8 6 0 -0.063859 1.470876 -1.562119 9 1 0 1.912218 2.506651 -0.154837 10 1 0 3.657793 1.229132 1.084555 11 1 0 3.657852 -1.228961 1.084633 12 1 0 1.912343 -2.506641 -0.154687 13 1 0 -0.865977 -1.043401 -2.147410 14 1 0 -0.866049 1.043154 -2.147446 15 1 0 -0.072713 2.550974 -1.569626 16 1 0 -0.072566 -2.551148 -1.569502 17 16 0 -2.037384 -0.000103 0.742563 18 8 0 -1.738411 0.000229 2.114787 19 8 0 -3.159055 0.000106 -0.105240 --------------------------------------------------------------------- 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 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875028 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 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 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144163 2.775384 4.224046 4.922223 4.602764 14 H 2.775386 2.144164 3.454185 4.602766 4.922224 15 H 3.487376 2.137412 2.702211 4.044201 4.878117 16 H 2.137412 3.487376 4.664354 4.878117 4.044201 17 S 3.415444 3.415454 4.300883 4.965766 4.965755 18 O 4.054407 4.054309 4.532180 4.929403 4.929475 19 O 4.163994 4.163908 5.277753 6.105027 6.105081 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 2.637830 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454184 1.081232 2.703247 4.928648 6.006205 14 H 4.224048 2.703249 1.081232 3.719015 5.562874 15 H 4.664354 4.022041 1.080161 2.437938 4.765356 16 H 2.702211 1.080160 4.022040 5.614443 5.937181 17 S 4.300860 3.371954 3.371963 4.763244 5.836353 18 O 4.532335 4.299792 4.299600 4.975985 5.629440 19 O 5.277874 3.723892 3.723694 5.657122 7.028195 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719016 0.000000 14 H 6.006207 4.928651 2.086555 0.000000 15 H 5.937181 5.614443 3.725940 1.799105 0.000000 16 H 4.765357 2.437939 1.799106 3.725942 5.102123 17 S 5.836336 4.763206 3.288253 3.288246 3.964107 18 O 5.629545 4.976234 4.473994 4.473850 4.780769 19 O 7.028273 5.657323 3.243080 3.242904 4.263433 16 17 18 19 16 H 0.000000 17 S 3.964088 0.000000 18 O 4.781062 1.404416 0.000000 19 O 4.263728 1.406028 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012430 0.5945388 0.5793202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6781930991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100877836E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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= 24 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 0.000179432 -0.000004760 -0.000230093 2 6 0.000179394 0.000004721 -0.000230032 3 6 0.000085437 -0.000007102 -0.000090593 4 6 -0.000017449 0.000004424 0.000035880 5 6 -0.000017439 -0.000004430 0.000035870 6 6 0.000085472 0.000007089 -0.000090630 7 6 0.000270429 0.000006925 -0.000346769 8 6 0.000270279 -0.000006952 -0.000346599 9 1 0.000007509 -0.000000749 -0.000008566 10 1 -0.000010793 -0.000001036 0.000009771 11 1 -0.000010793 0.000001036 0.000009770 12 1 0.000007515 0.000000748 -0.000008571 13 1 0.000029892 0.000000260 -0.000035492 14 1 0.000029876 -0.000000262 -0.000035476 15 1 0.000022871 -0.000000495 -0.000030543 16 1 0.000022889 0.000000493 -0.000030564 17 16 -0.000476195 -0.000000996 0.000815166 18 8 -0.000671010 0.000000614 0.000464715 19 8 0.000012683 0.000000473 0.000112753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815166 RMS 0.000195095 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 = 0.006243509 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50440 # 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 0.863778 -0.744160 -0.915525 2 6 0 0.863735 0.744070 -0.915563 3 6 0 1.927413 1.416489 -0.149621 4 6 0 2.869302 0.729204 0.524231 5 6 0 2.869337 -0.729106 0.524275 6 6 0 1.927485 -1.416479 -0.149537 7 6 0 -0.055743 -1.470991 -1.572622 8 6 0 -0.055835 1.470816 -1.572684 9 1 0 1.914916 2.506638 -0.157941 10 1 0 3.655198 1.229126 1.088892 11 1 0 3.655258 -1.228955 1.088969 12 1 0 1.915044 -2.506629 -0.157792 13 1 0 -0.856075 -1.043089 -2.160342 14 1 0 -0.856153 1.042842 -2.160372 15 1 0 -0.064598 2.550890 -1.580569 16 1 0 -0.064445 -2.551066 -1.580453 17 16 0 -2.042688 -0.000115 0.751644 18 8 0 -1.753497 0.000244 2.126008 19 8 0 -3.159103 0.000117 -0.103083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 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 2.527119 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441584 3.674706 4.218238 9 H 3.499502 2.187606 1.090253 2.129667 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923146 3.441857 2.129667 13 H 2.144020 2.775097 4.223782 4.922031 4.602658 14 H 2.775100 2.144022 3.454124 4.602659 4.922033 15 H 3.487337 2.137437 2.702330 4.044316 4.878188 16 H 2.137436 3.487337 4.664362 4.878189 4.044316 17 S 3.432287 3.432300 4.310538 4.971042 4.971027 18 O 4.081077 4.080972 4.553387 4.946447 4.946524 19 O 4.171040 4.170949 5.280238 6.104649 6.104706 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702859 4.928344 6.006003 14 H 4.223784 2.702861 1.081225 3.719039 5.562797 15 H 4.664362 4.021899 1.080139 2.438095 4.765498 16 H 2.702331 1.080138 4.021898 5.614426 5.937255 17 S 4.310509 3.393175 3.393188 4.772189 5.838722 18 O 4.553552 4.327443 4.327235 4.995567 5.642672 19 O 5.280367 3.735578 3.735365 5.659622 7.026092 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562796 3.719040 0.000000 14 H 6.006005 4.928347 2.085931 0.000000 15 H 5.937255 5.614426 3.725488 1.799150 0.000000 16 H 4.765499 2.438096 1.799151 3.725490 5.101956 17 S 5.838700 4.772141 3.312931 3.312923 3.982422 18 O 5.642784 4.995833 4.501856 4.501698 4.805923 19 O 7.026173 5.659835 3.259529 3.259338 4.273800 16 17 18 19 16 H 0.000000 17 S 3.982396 0.000000 18 O 4.806239 1.404460 0.000000 19 O 4.274116 1.406037 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932106 0.5927370 0.5764063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4018236331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956079077E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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= 24 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 0.000172646 -0.000004661 -0.000220331 2 6 0.000172617 0.000004622 -0.000220274 3 6 0.000082735 -0.000006924 -0.000087805 4 6 -0.000015671 0.000004308 0.000031709 5 6 -0.000015664 -0.000004314 0.000031696 6 6 0.000082774 0.000006911 -0.000087843 7 6 0.000259723 0.000006715 -0.000330715 8 6 0.000259552 -0.000006739 -0.000330523 9 1 0.000007258 -0.000000730 -0.000008278 10 1 -0.000010275 -0.000001009 0.000008993 11 1 -0.000010274 0.000001010 0.000008991 12 1 0.000007266 0.000000730 -0.000008283 13 1 0.000028808 0.000000208 -0.000033780 14 1 0.000028792 -0.000000213 -0.000033764 15 1 0.000021934 -0.000000475 -0.000029073 16 1 0.000021959 0.000000473 -0.000029099 17 16 -0.000459444 -0.000001059 0.000787154 18 8 -0.000653719 0.000000648 0.000444273 19 8 0.000018983 0.000000500 0.000106951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787154 RMS 0.000188086 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 = 0.006554073 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74871 # 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 0.869210 -0.744147 -0.922399 2 6 0 0.869166 0.744057 -0.922434 3 6 0 1.929924 1.416479 -0.152444 4 6 0 2.869014 0.729204 0.525314 5 6 0 2.869050 -0.729106 0.525358 6 6 0 1.929998 -1.416470 -0.152362 7 6 0 -0.047738 -1.470932 -1.583096 8 6 0 -0.047835 1.470757 -1.583152 9 1 0 1.917629 2.506626 -0.161058 10 1 0 3.652660 1.229120 1.093090 11 1 0 3.652720 -1.228948 1.093167 12 1 0 1.917758 -2.506617 -0.160911 13 1 0 -0.846194 -1.042791 -2.173177 14 1 0 -0.846278 1.042542 -2.173198 15 1 0 -0.056516 2.550809 -1.591387 16 1 0 -0.056354 -2.550985 -1.591281 17 16 0 -2.047992 -0.000128 0.760744 18 8 0 -1.768761 0.000260 2.137213 19 8 0 -3.159016 0.000130 -0.100999 --------------------------------------------------------------------- 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 2.875039 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 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218227 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143886 2.774823 4.223530 4.921848 4.602556 14 H 2.774826 2.143887 3.454066 4.602558 4.921850 15 H 3.487298 2.137460 2.702444 4.044427 4.878257 16 H 2.137460 3.487298 4.664368 4.878257 4.044427 17 S 3.449146 3.449162 4.320244 4.976374 4.976356 18 O 4.107829 4.107717 4.574766 4.963722 4.963803 19 O 4.177949 4.177851 5.282614 6.104176 6.104236 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 3.923125 4.658952 2.637883 0.000000 10 H 3.393798 5.305206 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637884 4.658952 5.013243 4.305594 13 H 3.454065 1.081218 2.702485 4.928052 6.005811 14 H 4.223532 2.702488 1.081218 3.719063 5.562723 15 H 4.664368 4.021759 1.080118 2.438246 4.765634 16 H 2.702445 1.080118 4.021759 5.614408 5.937325 17 S 4.320207 3.414363 3.414378 4.781180 5.841143 18 O 4.574942 4.355116 4.354890 5.015316 5.656156 19 O 5.282751 3.747091 3.746861 5.662019 7.023903 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562722 3.719063 0.000000 14 H 6.005813 4.928055 2.085333 0.000000 15 H 5.937325 5.614408 3.725054 1.799193 0.000000 16 H 4.765635 2.438247 1.799194 3.725056 5.101793 17 S 5.841115 4.781121 3.337568 3.337559 4.000722 18 O 5.656275 5.015599 4.529740 4.529567 4.831102 19 O 7.023989 5.662244 3.275783 3.275575 4.284009 16 17 18 19 16 H 0.000000 17 S 4.000690 0.000000 18 O 4.831445 1.404506 0.000000 19 O 4.284348 1.406050 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853611 0.5909134 0.5735055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1278498481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778654660E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 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 0.000165810 -0.000004570 -0.000210614 2 6 0.000165768 0.000004529 -0.000210540 3 6 0.000080048 -0.000006744 -0.000085034 4 6 -0.000013949 0.000004200 0.000027714 5 6 -0.000013938 -0.000004205 0.000027700 6 6 0.000080091 0.000006733 -0.000085077 7 6 0.000248919 0.000006504 -0.000314786 8 6 0.000248738 -0.000006528 -0.000314588 9 1 0.000007008 -0.000000712 -0.000007988 10 1 -0.000009761 -0.000000981 0.000008240 11 1 -0.000009761 0.000000982 0.000008239 12 1 0.000007014 0.000000711 -0.000007993 13 1 0.000027696 0.000000162 -0.000032081 14 1 0.000027677 -0.000000164 -0.000032063 15 1 0.000020990 -0.000000456 -0.000027617 16 1 0.000021013 0.000000455 -0.000027643 17 16 -0.000442533 -0.000001129 0.000759133 18 8 -0.000636175 0.000000687 0.000423765 19 8 0.000025345 0.000000527 0.000101233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759133 RMS 0.000181073 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 = 0.006905331 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99302 # 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 0.874640 -0.744135 -0.929233 2 6 0 0.874594 0.744044 -0.929266 3 6 0 1.932453 1.416469 -0.155290 4 6 0 2.868766 0.729204 0.526310 5 6 0 2.868803 -0.729107 0.526353 6 6 0 1.932528 -1.416460 -0.155209 7 6 0 -0.039762 -1.470875 -1.593468 8 6 0 -0.039865 1.470698 -1.593517 9 1 0 1.920356 2.506614 -0.164190 10 1 0 3.650182 1.229114 1.097147 11 1 0 3.650243 -1.228942 1.097224 12 1 0 1.920488 -2.506605 -0.164045 13 1 0 -0.836342 -1.042504 -2.185901 14 1 0 -0.836433 1.042254 -2.185914 15 1 0 -0.048470 2.550728 -1.602079 16 1 0 -0.048300 -2.550906 -1.601984 17 16 0 -2.053297 -0.000143 0.769864 18 8 0 -1.784211 0.000278 2.148402 19 8 0 -3.158785 0.000143 -0.098993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438213 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218216 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129661 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393787 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441843 2.129660 13 H 2.143758 2.774560 4.223288 4.921673 4.602460 14 H 2.774563 2.143759 3.454012 4.602462 4.921675 15 H 3.487259 2.137483 2.702554 4.044534 4.878322 16 H 2.137483 3.487259 4.664373 4.878322 4.044535 17 S 3.466016 3.466035 4.330000 4.981763 4.981742 18 O 4.134667 4.134546 4.596323 4.981236 4.981323 19 O 4.184706 4.184601 5.284870 6.103598 6.103661 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305189 4.305583 2.458056 12 H 1.090247 2.637910 4.658896 5.013219 4.305583 13 H 3.454011 1.081212 2.702125 4.927772 6.005627 14 H 4.223290 2.702128 1.081212 3.719086 5.562654 15 H 4.664373 4.021622 1.080099 2.438391 4.765765 16 H 2.702555 1.080098 4.021622 5.614389 5.937392 17 S 4.329955 3.435508 3.435527 4.790219 5.843617 18 O 4.596512 4.382806 4.382560 5.035238 5.669904 19 O 5.285016 3.758412 3.758164 5.664302 7.021621 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562653 3.719087 0.000000 14 H 6.005629 4.927775 2.084758 0.000000 15 H 5.937392 5.614389 3.724636 1.799234 0.000000 16 H 4.765766 2.438392 1.799235 3.724638 5.101634 17 S 5.843584 4.790147 3.362148 3.362138 4.019003 18 O 5.670030 5.035541 4.557634 4.557444 4.856306 19 O 7.021712 5.664542 3.291814 3.291588 4.294043 16 17 18 19 16 H 0.000000 17 S 4.018963 0.000000 18 O 4.856678 1.404555 0.000000 19 O 4.294409 1.406065 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776953 0.5890686 0.5706186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8563469412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126568573432E-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=6.48D-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= 24 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 0.000158904 -0.000004466 -0.000200904 2 6 0.000158852 0.000004427 -0.000200815 3 6 0.000077349 -0.000006562 -0.000082246 4 6 -0.000012244 0.000004089 0.000023865 5 6 -0.000012230 -0.000004098 0.000023851 6 6 0.000077395 0.000006551 -0.000082292 7 6 0.000237987 0.000006285 -0.000298929 8 6 0.000237805 -0.000006307 -0.000298733 9 1 0.000006760 -0.000000693 -0.000007702 10 1 -0.000009248 -0.000000953 0.000007507 11 1 -0.000009248 0.000000953 0.000007506 12 1 0.000006765 0.000000692 -0.000007707 13 1 0.000026551 0.000000120 -0.000030390 14 1 0.000026532 -0.000000120 -0.000030371 15 1 0.000020041 -0.000000439 -0.000026180 16 1 0.000020061 0.000000438 -0.000026204 17 16 -0.000425487 -0.000001204 0.000731045 18 8 -0.000618326 0.000000729 0.000403135 19 8 0.000031781 0.000000559 0.000095563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731045 RMS 0.000174040 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 = 0.007303099 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23734 # 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 0.880062 -0.744122 -0.936026 2 6 0 0.880015 0.744030 -0.936057 3 6 0 1.935000 1.416459 -0.158160 4 6 0 2.868562 0.729205 0.527214 5 6 0 2.868600 -0.729107 0.527257 6 6 0 1.935077 -1.416451 -0.158080 7 6 0 -0.031820 -1.470819 -1.603733 8 6 0 -0.031929 1.470640 -1.603774 9 1 0 1.923101 2.506601 -0.167340 10 1 0 3.647770 1.229108 1.101059 11 1 0 3.647830 -1.228936 1.101135 12 1 0 1.923235 -2.506594 -0.167198 13 1 0 -0.826531 -1.042227 -2.198502 14 1 0 -0.826629 1.041976 -2.198507 15 1 0 -0.040466 2.550650 -1.612642 16 1 0 -0.040287 -2.550829 -1.612557 17 16 0 -2.058598 -0.000159 0.779004 18 8 0 -1.799856 0.000298 2.159573 19 8 0 -3.158395 0.000159 -0.097074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875047 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218204 9 H 3.499430 2.187604 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393778 2.184252 1.089204 12 H 2.187604 3.499429 3.923081 3.441837 2.129657 13 H 2.143636 2.774308 4.223055 4.921506 4.602369 14 H 2.774311 2.143638 3.453961 4.602371 4.921508 15 H 3.487220 2.137505 2.702660 4.044637 4.878385 16 H 2.137505 3.487220 4.664376 4.878385 4.044638 17 S 3.482892 3.482915 4.339806 4.987212 4.987186 18 O 4.161593 4.161462 4.618068 4.999003 4.999096 19 O 4.191292 4.191180 5.286995 6.102906 6.102973 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305175 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453961 1.081206 2.701777 4.927503 6.005451 14 H 4.223058 2.701780 1.081207 3.719110 5.562589 15 H 4.664376 4.021488 1.080080 2.438531 4.765892 16 H 2.702661 1.080079 4.021487 5.614369 5.937457 17 S 4.339752 3.456604 3.456627 4.799306 5.846149 18 O 4.618270 4.410511 4.410244 5.055342 5.683930 19 O 5.287150 3.769518 3.769251 5.666462 7.019239 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562588 3.719110 0.000000 14 H 6.005453 4.927506 2.084204 0.000000 15 H 5.937456 5.614369 3.724231 1.799274 0.000000 16 H 4.765893 2.438532 1.799275 3.724234 5.101479 17 S 5.846109 4.799220 3.386656 3.386645 4.037259 18 O 5.684065 5.055667 4.585525 4.585316 4.881532 19 O 7.019336 5.666717 3.307591 3.307346 4.303886 16 17 18 19 16 H 0.000000 17 S 4.037210 0.000000 18 O 4.881936 1.404606 0.000000 19 O 4.304280 1.406082 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702145 0.5872029 0.5677464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5873945718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325751295E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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= 24 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 0.000151918 -0.000004351 -0.000191181 2 6 0.000151875 0.000004314 -0.000191101 3 6 0.000074621 -0.000006370 -0.000079408 4 6 -0.000010524 0.000003969 0.000020132 5 6 -0.000010511 -0.000003978 0.000020115 6 6 0.000074670 0.000006358 -0.000079457 7 6 0.000226921 0.000006061 -0.000283123 8 6 0.000226728 -0.000006079 -0.000282914 9 1 0.000006513 -0.000000674 -0.000007421 10 1 -0.000008730 -0.000000926 0.000006793 11 1 -0.000008730 0.000000926 0.000006791 12 1 0.000006520 0.000000672 -0.000007427 13 1 0.000025377 0.000000080 -0.000028707 14 1 0.000025356 -0.000000083 -0.000028687 15 1 0.000019088 -0.000000422 -0.000024764 16 1 0.000019111 0.000000420 -0.000024790 17 16 -0.000408351 -0.000001274 0.000702854 18 8 -0.000600151 0.000000768 0.000382359 19 8 0.000038300 0.000000588 0.000089936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702854 RMS 0.000166983 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 = 0.007754890 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48165 # 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 0.885476 -0.744109 -0.942773 2 6 0 0.885426 0.744016 -0.942801 3 6 0 1.937567 1.416450 -0.161055 4 6 0 2.868407 0.729204 0.528023 5 6 0 2.868445 -0.729107 0.528066 6 6 0 1.937645 -1.416441 -0.160977 7 6 0 -0.023918 -1.470763 -1.613884 8 6 0 -0.024034 1.470583 -1.613917 9 1 0 1.925863 2.506589 -0.170510 10 1 0 3.645430 1.229102 1.104818 11 1 0 3.645491 -1.228930 1.104894 12 1 0 1.926001 -2.506582 -0.170370 13 1 0 -0.816772 -1.041960 -2.210968 14 1 0 -0.816877 1.041708 -2.210963 15 1 0 -0.032508 2.550573 -1.623072 16 1 0 -0.032320 -2.550753 -1.622999 17 16 0 -2.063896 -0.000177 0.788167 18 8 0 -1.815707 0.000320 2.170725 19 8 0 -3.157832 0.000175 -0.095249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438203 1.346698 7 C 1.343657 2.486464 3.780758 4.218195 3.674747 8 C 2.486464 1.343656 2.441642 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923059 3.441830 2.129655 13 H 2.143521 2.774065 4.222832 4.921345 4.602283 14 H 2.774068 2.143522 3.453913 4.602284 4.921347 15 H 3.487181 2.137527 2.702763 4.044738 4.878445 16 H 2.137526 3.487181 4.664379 4.878445 4.044738 17 S 3.499769 3.499796 4.349662 4.992723 4.992692 18 O 4.188608 4.188466 4.640010 5.017038 5.017138 19 O 4.197689 4.197568 5.288975 6.102090 6.102162 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573269 2.493059 0.000000 11 H 2.134087 4.573270 5.305159 4.305563 2.458031 12 H 1.090243 2.637961 4.658788 5.013171 4.305563 13 H 3.453912 1.081202 2.701440 4.927243 6.005281 14 H 4.222835 2.701443 1.081202 3.719133 5.562526 15 H 4.664379 4.021356 1.080062 2.438666 4.766015 16 H 2.702764 1.080061 4.021355 5.614349 5.937518 17 S 4.349599 3.477640 3.477669 4.808442 5.848743 18 O 4.640227 4.438227 4.437937 5.075639 5.698252 19 O 5.289141 3.780387 3.780098 5.668486 7.016751 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562525 3.719134 0.000000 14 H 6.005283 4.927246 2.083668 0.000000 15 H 5.937518 5.614349 3.723841 1.799312 0.000000 16 H 4.766016 2.438667 1.799313 3.723843 5.101326 17 S 5.848696 4.808340 3.411076 3.411064 4.055482 18 O 5.698397 5.075988 4.613399 4.613170 4.906779 19 O 7.016854 5.668759 3.323082 3.322815 4.313516 16 17 18 19 16 H 0.000000 17 S 4.055424 0.000000 18 O 4.907218 1.404659 0.000000 19 O 4.313940 1.406101 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629207 0.5853167 0.5648896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3210795293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050092596E-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=6.50D-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= 24 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 0.000144861 -0.000004233 -0.000181450 2 6 0.000144815 0.000004192 -0.000181372 3 6 0.000071884 -0.000006170 -0.000076547 4 6 -0.000008782 0.000003848 0.000016521 5 6 -0.000008766 -0.000003858 0.000016496 6 6 0.000071929 0.000006159 -0.000076597 7 6 0.000215735 0.000005821 -0.000267371 8 6 0.000215529 -0.000005837 -0.000267146 9 1 0.000006265 -0.000000652 -0.000007135 10 1 -0.000008206 -0.000000895 0.000006096 11 1 -0.000008205 0.000000894 0.000006094 12 1 0.000006273 0.000000652 -0.000007142 13 1 0.000024176 0.000000047 -0.000027037 14 1 0.000024153 -0.000000048 -0.000027015 15 1 0.000018126 -0.000000405 -0.000023357 16 1 0.000018150 0.000000404 -0.000023384 17 16 -0.000391174 -0.000001352 0.000674554 18 8 -0.000581653 0.000000812 0.000361422 19 8 0.000044889 0.000000621 0.000084370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674554 RMS 0.000159906 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 = 0.008272254 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72596 # 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 0.890876 -0.744096 -0.949472 2 6 0 0.890824 0.744002 -0.949497 3 6 0 1.940155 1.416440 -0.163976 4 6 0 2.868305 0.729204 0.528732 5 6 0 2.868343 -0.729107 0.528774 6 6 0 1.940235 -1.416432 -0.163901 7 6 0 -0.016064 -1.470708 -1.623914 8 6 0 -0.016187 1.470527 -1.623937 9 1 0 1.928646 2.506577 -0.173701 10 1 0 3.643171 1.229096 1.108416 11 1 0 3.643232 -1.228923 1.108492 12 1 0 1.928786 -2.506570 -0.173565 13 1 0 -0.807076 -1.041702 -2.223283 14 1 0 -0.807190 1.041449 -2.223267 15 1 0 -0.024605 2.550498 -1.633361 16 1 0 -0.024405 -2.550679 -1.633302 17 16 0 -2.069189 -0.000197 0.797352 18 8 0 -1.831776 0.000344 2.181857 19 8 0 -3.157080 0.000194 -0.093529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875051 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218185 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089194 12 H 2.187602 3.499379 3.923038 3.441824 2.129653 13 H 2.143410 2.773830 4.222616 4.921191 4.602200 14 H 2.773834 2.143412 3.453868 4.602202 4.921194 15 H 3.487143 2.137547 2.702862 4.044835 4.878503 16 H 2.137547 3.487142 4.664381 4.878503 4.044835 17 S 3.516641 3.516673 4.359570 4.998302 4.998266 18 O 4.215714 4.215561 4.662159 5.035357 5.035465 19 O 4.203874 4.203743 5.290796 6.101142 6.101219 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637984 0.000000 10 H 3.393759 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573287 5.305144 4.305553 2.458019 12 H 1.090241 2.637985 4.658734 5.013147 4.305553 13 H 3.453867 1.081198 2.701114 4.926992 6.005118 14 H 4.222619 2.701118 1.081199 3.719156 5.562467 15 H 4.664381 4.021226 1.080045 2.438797 4.766133 16 H 2.702863 1.080044 4.021226 5.614328 5.937578 17 S 4.359496 3.498607 3.498641 4.817628 5.851408 18 O 4.662393 4.465948 4.465632 5.096139 5.712893 19 O 5.290974 3.790990 3.790678 5.670361 7.014149 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562466 3.719157 0.000000 14 H 6.005121 4.926996 2.083151 0.000000 15 H 5.937577 5.614328 3.723463 1.799350 0.000000 16 H 4.766134 2.438798 1.799351 3.723465 5.101177 17 S 5.851353 4.817509 3.435389 3.435376 4.073664 18 O 5.713049 5.096514 4.641242 4.640991 4.932043 19 O 7.014259 5.670653 3.338251 3.337960 4.322909 16 17 18 19 16 H 0.000000 17 S 4.073595 0.000000 18 O 4.932519 1.404713 0.000000 19 O 4.323367 1.406121 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558164 0.5834102 0.5620490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0574930887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128741536182E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137730 -0.000004101 -0.000171712 2 6 0.000137680 0.000004060 -0.000171620 3 6 0.000069131 -0.000005958 -0.000073649 4 6 -0.000007003 0.000003723 0.000013014 5 6 -0.000006991 -0.000003733 0.000012992 6 6 0.000069184 0.000005945 -0.000073707 7 6 0.000204452 0.000005571 -0.000251691 8 6 0.000204234 -0.000005583 -0.000251458 9 1 0.000006017 -0.000000631 -0.000006849 10 1 -0.000007668 -0.000000864 0.000005415 11 1 -0.000007668 0.000000864 0.000005414 12 1 0.000006025 0.000000630 -0.000006857 13 1 0.000022948 0.000000014 -0.000025374 14 1 0.000022925 -0.000000016 -0.000025353 15 1 0.000017158 -0.000000388 -0.000021961 16 1 0.000017185 0.000000387 -0.000021991 17 16 -0.000374010 -0.000001434 0.000646158 18 8 -0.000562857 0.000000860 0.000340330 19 8 0.000051524 0.000000654 0.000078899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646158 RMS 0.000152820 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 = 0.008866074 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97027 # 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 0.896260 -0.744083 -0.956117 2 6 0 0.896205 0.743988 -0.956139 3 6 0 1.942766 1.416430 -0.166926 4 6 0 2.868263 0.729204 0.529334 5 6 0 2.868302 -0.729107 0.529375 6 6 0 1.942848 -1.416423 -0.166853 7 6 0 -0.008266 -1.470654 -1.633814 8 6 0 -0.008397 1.470472 -1.633827 9 1 0 1.931451 2.506564 -0.176915 10 1 0 3.641003 1.229089 1.111843 11 1 0 3.641066 -1.228917 1.111918 12 1 0 1.931594 -2.506558 -0.176782 13 1 0 -0.797457 -1.041453 -2.235433 14 1 0 -0.797581 1.041198 -2.235405 15 1 0 -0.016763 2.550425 -1.643504 16 1 0 -0.016550 -2.550607 -1.643460 17 16 0 -2.074475 -0.000220 0.806561 18 8 0 -1.848077 0.000371 2.192966 19 8 0 -3.156123 0.000214 -0.091925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875054 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780679 4.218175 3.674768 8 C 2.486353 1.343631 2.441671 3.674767 4.218174 9 H 3.499355 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393748 2.184232 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 H 2.143305 2.773605 4.222409 4.921043 4.602121 14 H 2.773609 2.143307 3.453825 4.602123 4.921046 15 H 3.487104 2.137568 2.702958 4.044928 4.878559 16 H 2.137567 3.487103 4.664382 4.878559 4.044929 17 S 3.533502 3.533539 4.369531 5.003956 5.003914 18 O 4.242914 4.242748 4.684528 5.053982 5.054098 19 O 4.209823 4.209682 5.292444 6.100050 6.100133 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638008 0.000000 10 H 3.393749 5.305131 4.573302 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090238 2.638009 4.658682 5.013122 4.305543 13 H 3.453824 1.081195 2.700799 4.926750 6.004961 14 H 4.222412 2.700803 1.081196 3.719179 5.562410 15 H 4.664382 4.021100 1.080029 2.438923 4.766248 16 H 2.702959 1.080028 4.021099 5.614307 5.937634 17 S 4.369445 3.519493 3.519533 4.826866 5.854152 18 O 4.684780 4.493669 4.493325 5.116851 5.727877 19 O 5.292635 3.801300 3.800960 5.672074 7.011428 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562409 3.719180 0.000000 14 H 6.004964 4.926754 2.082651 0.000000 15 H 5.937634 5.614307 3.723097 1.799386 0.000000 16 H 4.766249 2.438924 1.799387 3.723100 5.101032 17 S 5.854088 4.826727 3.459577 3.459562 4.091796 18 O 5.728045 5.117257 4.669038 4.668762 4.957317 19 O 7.011546 5.672387 3.353059 3.352742 4.332039 16 17 18 19 16 H 0.000000 17 S 4.091715 0.000000 18 O 4.957837 1.404768 0.000000 19 O 4.332536 1.406144 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489048 0.5814834 0.5592253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7967366958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400076295E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 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 0.000130552 -0.000003961 -0.000161979 2 6 0.000130501 0.000003918 -0.000161881 3 6 0.000066368 -0.000005732 -0.000070722 4 6 -0.000005179 0.000003590 0.000009618 5 6 -0.000005164 -0.000003603 0.000009594 6 6 0.000066428 0.000005720 -0.000070782 7 6 0.000193090 0.000005307 -0.000236106 8 6 0.000192858 -0.000005318 -0.000235859 9 1 0.000005769 -0.000000608 -0.000006561 10 1 -0.000007119 -0.000000829 0.000004754 11 1 -0.000007118 0.000000829 0.000004753 12 1 0.000005776 0.000000608 -0.000006568 13 1 0.000021704 -0.000000015 -0.000023731 14 1 0.000021677 0.000000014 -0.000023707 15 1 0.000016189 -0.000000369 -0.000020581 16 1 0.000016217 0.000000369 -0.000020612 17 16 -0.000356924 -0.000001515 0.000617704 18 8 -0.000543803 0.000000907 0.000319095 19 8 0.000058179 0.000000688 0.000073573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617704 RMS 0.000145738 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 = 0.009552629 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21458 # 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 0.901623 -0.744070 -0.962703 2 6 0 0.901565 0.743974 -0.962722 3 6 0 1.945402 1.416420 -0.169904 4 6 0 2.868289 0.729203 0.529823 5 6 0 2.868329 -0.729107 0.529863 6 6 0 1.945487 -1.416414 -0.169834 7 6 0 -0.000531 -1.470602 -1.643573 8 6 0 -0.000671 1.470419 -1.643575 9 1 0 1.934278 2.506552 -0.180152 10 1 0 3.638941 1.229083 1.115087 11 1 0 3.639004 -1.228911 1.115162 12 1 0 1.934426 -2.506546 -0.180024 13 1 0 -0.787929 -1.041212 -2.247401 14 1 0 -0.788064 1.040957 -2.247359 15 1 0 -0.008990 2.550354 -1.653491 16 1 0 -0.008764 -2.550537 -1.653464 17 16 0 -2.079754 -0.000245 0.815796 18 8 0 -1.864624 0.000401 2.204050 19 8 0 -3.154942 0.000236 -0.090447 --------------------------------------------------------------------- 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 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875054 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346702 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343619 2.441685 3.674778 4.218164 9 H 3.499329 2.187600 1.090237 2.129650 3.441811 10 H 3.962758 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962758 3.393738 2.184224 1.089183 12 H 2.187600 3.499329 3.922995 3.441810 2.129649 13 H 2.143205 2.773388 4.222209 4.920901 4.602046 14 H 2.773392 2.143207 3.453784 4.602048 4.920904 15 H 3.487066 2.137587 2.703051 4.045019 4.878613 16 H 2.137587 3.487065 4.664382 4.878613 4.045020 17 S 3.550344 3.550387 4.379546 5.009691 5.009643 18 O 4.270209 4.270029 4.707129 5.072933 5.073059 19 O 4.215512 4.215359 5.293902 6.098806 6.098894 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658631 2.638031 0.000000 10 H 3.393739 5.305116 4.573318 2.493080 0.000000 11 H 2.134098 4.573319 5.305115 4.305533 2.457994 12 H 1.090236 2.638032 4.658630 5.013098 4.305533 13 H 3.453783 1.081193 2.700494 4.926516 6.004810 14 H 4.222212 2.700498 1.081194 3.719202 5.562356 15 H 4.664382 4.020977 1.080013 2.439044 4.766359 16 H 2.703051 1.080012 4.020976 5.614286 5.937689 17 S 4.379448 3.540284 3.540330 4.836155 5.856986 18 O 4.707402 4.521382 4.521006 5.137789 5.743233 19 O 5.294107 3.811282 3.810914 5.673608 7.008581 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562355 3.719202 0.000000 14 H 6.004813 4.926520 2.082169 0.000000 15 H 5.937688 5.614286 3.722744 1.799421 0.000000 16 H 4.766360 2.439046 1.799422 3.722747 5.100891 17 S 5.856913 4.835995 3.483618 3.483602 4.109865 18 O 5.743414 5.138227 4.696769 4.696465 4.982596 19 O 7.008708 5.673945 3.367464 3.367117 4.340878 16 17 18 19 16 H 0.000000 17 S 4.109773 0.000000 18 O 4.983163 1.404825 0.000000 19 O 4.341417 1.406167 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421900 0.5795364 0.5564193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5389221908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025788928E-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=6.53D-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= 25 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-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 0.000123348 -0.000003813 -0.000152282 2 6 0.000123299 0.000003770 -0.000152185 3 6 0.000063607 -0.000005490 -0.000067768 4 6 -0.000003301 0.000003436 0.000006339 5 6 -0.000003292 -0.000003448 0.000006318 6 6 0.000063672 0.000005478 -0.000067840 7 6 0.000181691 0.000005032 -0.000220655 8 6 0.000181438 -0.000005041 -0.000220388 9 1 0.000005520 -0.000000583 -0.000006271 10 1 -0.000006560 -0.000000793 0.000004116 11 1 -0.000006558 0.000000792 0.000004113 12 1 0.000005530 0.000000583 -0.000006280 13 1 0.000020439 -0.000000042 -0.000022103 14 1 0.000020411 0.000000041 -0.000022077 15 1 0.000015217 -0.000000351 -0.000019215 16 1 0.000015248 0.000000351 -0.000019250 17 16 -0.000340004 -0.000001601 0.000589252 18 8 -0.000524531 0.000000959 0.000297741 19 8 0.000064824 0.000000722 0.000068437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589252 RMS 0.000138683 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 = 0.010348849 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45889 # 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 0.906961 -0.744057 -0.969224 2 6 0 0.906899 0.743960 -0.969239 3 6 0 1.948065 1.416410 -0.172913 4 6 0 2.868392 0.729203 0.530190 5 6 0 2.868432 -0.729106 0.530230 6 6 0 1.948153 -1.416405 -0.172846 7 6 0 0.007130 -1.470551 -1.653181 8 6 0 0.006979 1.470367 -1.653170 9 1 0 1.937132 2.506540 -0.183414 10 1 0 3.636996 1.229077 1.118135 11 1 0 3.637060 -1.228905 1.118209 12 1 0 1.937284 -2.506535 -0.183291 13 1 0 -0.778507 -1.040980 -2.259166 14 1 0 -0.778655 1.040723 -2.259109 15 1 0 -0.001296 2.550285 -1.663310 16 1 0 -0.001054 -2.550469 -1.663303 17 16 0 -2.085024 -0.000273 0.825055 18 8 0 -1.881433 0.000434 2.215106 19 8 0 -3.153517 0.000261 -0.089109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473212 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875055 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218156 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187598 1.090235 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962753 3.393728 2.184217 1.089177 12 H 2.187598 3.499303 3.922974 3.441804 2.129648 13 H 2.143109 2.773178 4.222016 4.920765 4.601974 14 H 2.773183 2.143111 3.453746 4.601976 4.920768 15 H 3.487029 2.137607 2.703140 4.045107 4.878664 16 H 2.137606 3.487028 4.664382 4.878665 4.045108 17 S 3.567160 3.567209 4.389617 5.015517 5.015462 18 O 4.297600 4.297404 4.729976 5.092237 5.092372 19 O 4.220911 4.220746 5.295153 6.097399 6.097494 6 7 8 9 10 6 C 0.000000 7 C 2.441699 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638053 0.000000 10 H 3.393729 5.305102 4.573333 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457981 12 H 1.090234 2.638054 4.658580 5.013074 4.305523 13 H 3.453745 1.081192 2.700200 4.926290 6.004664 14 H 4.222020 2.700204 1.081192 3.719224 5.562304 15 H 4.664382 4.020857 1.079998 2.439161 4.766466 16 H 2.703141 1.079997 4.020856 5.614265 5.937741 17 S 4.389505 3.560966 3.561019 4.845499 5.859924 18 O 4.730272 4.549078 4.548665 5.158963 5.758990 19 O 5.295374 3.820903 3.820501 5.674948 7.005605 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562303 3.719224 0.000000 14 H 6.004667 4.926295 2.081703 0.000000 15 H 5.937740 5.614265 3.722403 1.799456 0.000000 16 H 4.766467 2.439163 1.799457 3.722406 5.100754 17 S 5.859840 4.845315 3.507489 3.507470 4.127860 18 O 5.759186 5.159438 4.724415 4.724079 5.007870 19 O 7.005741 5.675311 3.381420 3.381040 4.349394 16 17 18 19 16 H 0.000000 17 S 4.127754 0.000000 18 O 5.008491 1.404882 0.000000 19 O 4.349981 1.406191 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356768 0.5775692 0.5536318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2841750142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618848571E-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=6.54D-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= 23 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-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 0.000116155 -0.000003649 -0.000142644 2 6 0.000116097 0.000003603 -0.000142530 3 6 0.000060855 -0.000005232 -0.000064812 4 6 -0.000001376 0.000003282 0.000003187 5 6 -0.000001363 -0.000003297 0.000003159 6 6 0.000060924 0.000005222 -0.000064885 7 6 0.000170285 0.000004739 -0.000205374 8 6 0.000170015 -0.000004746 -0.000205093 9 1 0.000005274 -0.000000556 -0.000005980 10 1 -0.000005987 -0.000000755 0.000003501 11 1 -0.000005986 0.000000753 0.000003499 12 1 0.000005282 0.000000555 -0.000005988 13 1 0.000019162 -0.000000063 -0.000020502 14 1 0.000019132 0.000000063 -0.000020475 15 1 0.000014250 -0.000000332 -0.000017872 16 1 0.000014283 0.000000331 -0.000017908 17 16 -0.000323343 -0.000001692 0.000560880 18 8 -0.000505090 0.000001013 0.000276285 19 8 0.000071431 0.000000760 0.000063553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560880 RMS 0.000131680 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 = 0.011281210 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70320 # 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 0.912268 -0.744044 -0.975673 2 6 0 0.912203 0.743946 -0.975683 3 6 0 1.950759 1.416401 -0.175952 4 6 0 2.868581 0.729202 0.530427 5 6 0 2.868623 -0.729106 0.530466 6 6 0 1.950850 -1.416396 -0.175889 7 6 0 0.014707 -1.470502 -1.662623 8 6 0 0.014544 1.470316 -1.662597 9 1 0 1.940014 2.506527 -0.186702 10 1 0 3.635187 1.229070 1.120971 11 1 0 3.635252 -1.228898 1.121044 12 1 0 1.940171 -2.506523 -0.186585 13 1 0 -0.769209 -1.040756 -2.270708 14 1 0 -0.769371 1.040498 -2.270634 15 1 0 0.006309 2.550218 -1.672949 16 1 0 0.006569 -2.550403 -1.672963 17 16 0 -2.090286 -0.000304 0.834339 18 8 0 -1.898521 0.000472 2.226128 19 8 0 -3.151828 0.000289 -0.087925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469009 1.346704 0.000000 5 C 2.469008 2.875056 2.438175 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343599 2.486194 3.780568 4.218147 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187597 1.090233 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962748 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922952 3.441797 2.129647 13 H 2.143017 2.772977 4.221830 4.920633 4.601905 14 H 2.772981 2.143020 3.453709 4.601907 4.920637 15 H 3.486993 2.137626 2.703226 4.045191 4.878714 16 H 2.137625 3.486992 4.664381 4.878715 4.045192 17 S 3.583939 3.583995 4.399748 5.021444 5.021381 18 O 4.325086 4.324872 4.753084 5.111919 5.112066 19 O 4.225992 4.225812 5.296180 6.095819 6.095922 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658530 2.638074 0.000000 10 H 3.393719 5.305088 4.573347 2.493094 0.000000 11 H 2.134104 4.573349 5.305087 4.305512 2.457969 12 H 1.090232 2.638075 4.658530 5.013050 4.305512 13 H 3.453708 1.081191 2.699917 4.926073 6.004524 14 H 4.221835 2.699922 1.081192 3.719245 5.562255 15 H 4.664382 4.020742 1.079983 2.439273 4.766569 16 H 2.703227 1.079982 4.020741 5.614244 5.937791 17 S 4.399620 3.581521 3.581580 4.854898 5.862982 18 O 4.753405 4.576744 4.576291 5.180387 5.775184 19 O 5.296420 3.830124 3.829685 5.676076 7.002493 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562253 3.719245 0.000000 14 H 6.004527 4.926078 2.081255 0.000000 15 H 5.937790 5.614244 3.722075 1.799489 0.000000 16 H 4.766571 2.439276 1.799490 3.722079 5.100622 17 S 5.862885 4.854688 3.531161 3.531139 4.145765 18 O 5.775396 5.180903 4.751951 4.751580 5.033129 19 O 7.002640 5.676469 3.394877 3.394460 4.357553 16 17 18 19 16 H 0.000000 17 S 4.145645 0.000000 18 O 5.033810 1.404939 0.000000 19 O 4.358194 1.406216 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293712 0.5755818 0.5508636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0326349252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131179541318E-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=6.55D-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= 25 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-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 0.000109005 -0.000003475 -0.000133101 2 6 0.000108945 0.000003425 -0.000132984 3 6 0.000058110 -0.000004952 -0.000061839 4 6 0.000000608 0.000003096 0.000000165 5 6 0.000000620 -0.000003111 0.000000131 6 6 0.000058180 0.000004943 -0.000061918 7 6 0.000158914 0.000004437 -0.000190311 8 6 0.000158619 -0.000004439 -0.000190001 9 1 0.000005031 -0.000000529 -0.000005692 10 1 -0.000005403 -0.000000712 0.000002909 11 1 -0.000005402 0.000000711 0.000002907 12 1 0.000005043 0.000000529 -0.000005702 13 1 0.000017877 -0.000000081 -0.000018931 14 1 0.000017845 0.000000076 -0.000018906 15 1 0.000013285 -0.000000309 -0.000016547 16 1 0.000013326 0.000000310 -0.000016588 17 16 -0.000307022 -0.000001783 0.000532672 18 8 -0.000485551 0.000001070 0.000254750 19 8 0.000077969 0.000000795 0.000058986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532672 RMS 0.000124753 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 = 0.012376453 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94750 # 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 0.917540 -0.744031 -0.982041 2 6 0 0.917470 0.743932 -0.982045 3 6 0 1.953487 1.416391 -0.179025 4 6 0 2.868871 0.729201 0.530524 5 6 0 2.868914 -0.729106 0.530561 6 6 0 1.953582 -1.416387 -0.178965 7 6 0 0.022187 -1.470454 -1.671883 8 6 0 0.022009 1.470268 -1.671840 9 1 0 1.942927 2.506515 -0.190016 10 1 0 3.633531 1.229064 1.123577 11 1 0 3.633598 -1.228892 1.123649 12 1 0 1.943090 -2.506511 -0.189905 13 1 0 -0.760055 -1.040541 -2.282003 14 1 0 -0.760233 1.040282 -2.281909 15 1 0 0.013810 2.550154 -1.682392 16 1 0 0.014091 -2.550340 -1.682432 17 16 0 -2.095537 -0.000339 0.843646 18 8 0 -1.915907 0.000514 2.237111 19 8 0 -3.149853 0.000320 -0.086907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875058 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832777 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218138 3.674808 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187595 1.090231 2.129646 3.441791 10 H 3.962744 3.470733 2.134106 1.089165 2.184201 11 H 3.470733 3.962743 3.393707 2.184201 1.089166 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.142929 2.772783 4.221652 4.920508 4.601839 14 H 2.772788 2.142932 3.453674 4.601842 4.920511 15 H 3.486957 2.137644 2.703309 4.045273 4.878762 16 H 2.137644 3.486956 4.664381 4.878763 4.045274 17 S 3.600673 3.600736 4.409941 5.027486 5.027414 18 O 4.352667 4.352432 4.776466 5.132010 5.132170 19 O 4.230722 4.230526 5.296964 6.094057 6.094168 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922932 4.658482 2.638093 0.000000 10 H 3.393708 5.305074 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305072 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 3.453672 1.081191 2.699645 4.925863 6.004389 14 H 4.221657 2.699650 1.081192 3.719265 5.562207 15 H 4.664381 4.020631 1.079969 2.439381 4.766668 16 H 2.703310 1.079968 4.020630 5.614222 5.937839 17 S 4.409795 3.601928 3.601994 4.864356 5.866176 18 O 4.776816 4.604367 4.603868 5.202075 5.791853 19 O 5.297224 3.838902 3.838421 5.676975 6.999242 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562205 3.719265 0.000000 14 H 6.004392 4.925868 2.080823 0.000000 15 H 5.937838 5.614223 3.721759 1.799522 0.000000 16 H 4.766670 2.439383 1.799523 3.721763 5.100494 17 S 5.866066 4.864117 3.554605 3.554578 4.163560 18 O 5.792084 5.202638 4.779349 4.778938 5.058358 19 O 6.999401 5.677401 3.407781 3.407322 4.365317 16 17 18 19 16 H 0.000000 17 S 4.163425 0.000000 18 O 5.059107 1.404995 0.000000 19 O 4.366018 1.406241 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232802 0.5735738 0.5481158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7844624013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_PM6.chk" B after Tr= 0.000373 0.000000 -0.000464 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708272144E-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=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 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 0.000101894 -0.000003280 -0.000123677 2 6 0.000101827 0.000003226 -0.000123545 3 6 0.000055431 -0.000004656 -0.000058883 4 6 0.000002618 0.000002921 -0.000002717 5 6 0.000002635 -0.000002936 -0.000002752 6 6 0.000055511 0.000004645 -0.000058969 7 6 0.000147638 0.000004124 -0.000175523 8 6 0.000147320 -0.000004125 -0.000175197 9 1 0.000004789 -0.000000496 -0.000005400 10 1 -0.000004808 -0.000000668 0.000002345 11 1 -0.000004807 0.000000667 0.000002343 12 1 0.000004801 0.000000497 -0.000005410 13 1 0.000016590 -0.000000098 -0.000017392 14 1 0.000016556 0.000000095 -0.000017363 15 1 0.000012334 -0.000000288 -0.000015249 16 1 0.000012373 0.000000290 -0.000015291 17 16 -0.000291101 -0.000001878 0.000504661 18 8 -0.000465978 0.000001129 0.000233210 19 8 0.000084377 0.000000832 0.000054810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504661 RMS 0.000117929 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 = 0.013659035 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19181 # 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 0.922770 -0.744018 -0.988319 2 6 0 0.922694 0.743918 -0.988317 3 6 0 1.956253 1.416381 -0.182131 4 6 0 2.869272 0.729200 0.530468 5 6 0 2.869317 -0.729105 0.530503 6 6 0 1.956352 -1.416378 -0.182076 7 6 0 0.029556 -1.470410 -1.680944 8 6 0 0.029362 1.470221 -1.680882 9 1 0 1.945874 2.506502 -0.193358 10 1 0 3.632051 1.229057 1.125934 11 1 0 3.632119 -1.228886 1.126005 12 1 0 1.946045 -2.506499 -0.193255 13 1 0 -0.751067 -1.040334 -2.293023 14 1 0 -0.751263 1.040074 -2.292907 15 1 0 0.021196 2.550092 -1.691622 16 1 0 0.021501 -2.550280 -1.691690 17 16 0 -2.100778 -0.000378 0.852976 18 8 0 -1.933610 0.000561 2.248048 19 8 0 -3.147569 0.000355 -0.086071 --------------------------------------------------------------------- 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 2.875058 2.469026 1.346706 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438165 1.346707 7 C 1.343580 2.486096 3.780498 4.218130 3.674817 8 C 2.486097 1.343579 2.441734 3.674816 4.218128 9 H 3.499227 2.187592 1.090229 2.129646 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962737 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922909 3.441784 2.129645 13 H 2.142845 2.772596 4.221480 4.920387 4.601776 14 H 2.772602 2.142848 3.453640 4.601779 4.920390 15 H 3.486923 2.137663 2.703389 4.045352 4.878808 16 H 2.137662 3.486922 4.664379 4.878809 4.045353 17 S 3.617348 3.617419 4.420198 5.033656 5.033575 18 O 4.380339 4.380081 4.800140 5.152540 5.152716 19 O 4.235068 4.234853 5.297487 6.092103 6.092224 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638110 0.000000 10 H 3.393698 5.305060 4.573373 2.493108 0.000000 11 H 2.134109 4.573375 5.305058 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 3.453639 1.081192 2.699384 4.925661 6.004259 14 H 4.221486 2.699390 1.081193 3.719283 5.562161 15 H 4.664380 4.020525 1.079955 2.439484 4.766763 16 H 2.703390 1.079954 4.020523 5.614202 5.937884 17 S 4.420033 3.622163 3.622237 4.873875 5.869527 18 O 4.800523 4.631927 4.631377 5.224041 5.809038 19 O 5.297769 3.847193 3.846664 5.677628 6.995850 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562159 3.719284 0.000000 14 H 6.004263 4.925667 2.080408 0.000000 15 H 5.937883 5.614202 3.721456 1.799554 0.000000 16 H 4.766765 2.439486 1.799555 3.721460 5.100372 17 S 5.869402 4.873604 3.577784 3.577753 4.181226 18 O 5.809290 5.224656 4.806578 4.806121 5.083540 19 O 6.996022 5.678090 3.420073 3.419565 4.372646 16 17 18 19 16 H 0.000000 17 S 4.181076 0.000000 18 O 5.084366 1.405052 0.000000 19 O 4.373415 1.406266 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174122 0.5715452 0.5453892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5398346566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132205567828E-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=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 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 0.000094893 -0.000003072 -0.000114412 2 6 0.000094820 0.000003016 -0.000114269 3 6 0.000052787 -0.000004338 -0.000055944 4 6 0.000004677 0.000002722 -0.000005451 5 6 0.000004697 -0.000002740 -0.000005490 6 6 0.000052873 0.000004327 -0.000056036 7 6 0.000136483 0.000003798 -0.000161044 8 6 0.000136143 -0.000003798 -0.000160698 9 1 0.000004554 -0.000000464 -0.000005112 10 1 -0.000004205 -0.000000620 0.000001812 11 1 -0.000004204 0.000000618 0.000001809 12 1 0.000004566 0.000000464 -0.000005123 13 1 0.000015305 -0.000000108 -0.000015895 14 1 0.000015268 0.000000106 -0.000015864 15 1 0.000011393 -0.000000266 -0.000013980 16 1 0.000011435 0.000000267 -0.000014024 17 16 -0.000275698 -0.000001984 0.000476967 18 8 -0.000446427 0.000001192 0.000211671 19 8 0.000090641 0.000000878 0.000051082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476967 RMS 0.000111239 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 = 0.015172715 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43612 # 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 0.927951 -0.744005 -0.994495 2 6 0 0.927870 0.743904 -0.994486 3 6 0 1.959062 1.416371 -0.185272 4 6 0 2.869802 0.729199 0.530248 5 6 0 2.869849 -0.729104 0.530282 6 6 0 1.959165 -1.416369 -0.185223 7 6 0 0.036798 -1.470367 -1.689785 8 6 0 0.036587 1.470177 -1.689701 9 1 0 1.948861 2.506490 -0.196728 10 1 0 3.630770 1.229051 1.128020 11 1 0 3.630839 -1.228879 1.128089 12 1 0 1.949039 -2.506488 -0.196633 13 1 0 -0.742268 -1.040136 -2.303737 14 1 0 -0.742486 1.039874 -2.303596 15 1 0 0.028450 2.550033 -1.700618 16 1 0 0.028782 -2.550223 -1.700718 17 16 0 -2.106007 -0.000422 0.862325 18 8 0 -1.951650 0.000614 2.258928 19 8 0 -3.144952 0.000394 -0.085433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875057 2.438158 1.458303 0.000000 6 C 1.473227 2.526906 2.832740 2.438159 1.346708 7 C 1.343571 2.486050 3.780465 4.218122 3.674825 8 C 2.486050 1.343571 2.441744 3.674824 4.218120 9 H 3.499201 2.187590 1.090227 2.129645 3.441777 10 H 3.962733 3.470745 2.134111 1.089153 2.184185 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499200 3.922888 3.441777 2.129645 13 H 2.142764 2.772417 4.221316 4.920271 4.601716 14 H 2.772423 2.142768 3.453608 4.601719 4.920275 15 H 3.486890 2.137681 2.703465 4.045427 4.878852 16 H 2.137680 3.486888 4.664378 4.878854 4.045428 17 S 3.633951 3.634031 4.430525 5.039970 5.039878 18 O 4.408098 4.407814 4.824122 5.173546 5.173738 19 O 4.238993 4.238758 5.297728 6.089950 6.090082 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780464 2.940544 0.000000 9 H 3.922889 4.658390 2.638125 0.000000 10 H 3.393687 5.305046 4.573385 2.493115 0.000000 11 H 2.134112 4.573386 5.305044 4.305481 2.457930 12 H 1.090226 2.638127 4.658389 5.012977 4.305481 13 H 3.453606 1.081194 2.699135 4.925466 6.004134 14 H 4.221321 2.699140 1.081194 3.719301 5.562117 15 H 4.664379 4.020424 1.079942 2.439582 4.766854 16 H 2.703467 1.079940 4.020422 5.614181 5.937927 17 S 4.430337 3.642200 3.642281 4.883457 5.873058 18 O 4.824541 4.659404 4.658795 5.246298 5.826785 19 O 5.298036 3.854947 3.854365 5.678013 6.992315 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562115 3.719302 0.000000 14 H 6.004138 4.925473 2.080011 0.000000 15 H 5.937926 5.614182 3.721166 1.799585 0.000000 16 H 4.766856 2.439584 1.799586 3.721171 5.100256 17 S 5.872916 4.883150 3.600658 3.600620 4.198739 18 O 5.827061 5.246972 4.833599 4.833091 5.108653 19 O 6.992503 5.678518 3.431686 3.431124 4.379494 16 17 18 19 16 H 0.000000 17 S 4.198571 0.000000 18 O 5.109567 1.405107 0.000000 19 O 4.380340 1.406291 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117769 0.5694956 0.5426852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2989564707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672077592E-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=6.58D-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= 26 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.72D-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 0.000088027 -0.000002844 -0.000105335 2 6 0.000087949 0.000002785 -0.000105182 3 6 0.000050201 -0.000003997 -0.000053041 4 6 0.000006773 0.000002503 -0.000008029 5 6 0.000006794 -0.000002522 -0.000008070 6 6 0.000050295 0.000003986 -0.000053142 7 6 0.000125493 0.000003461 -0.000146923 8 6 0.000125129 -0.000003459 -0.000146554 9 1 0.000004323 -0.000000429 -0.000004827 10 1 -0.000003594 -0.000000569 0.000001312 11 1 -0.000003593 0.000000567 0.000001309 12 1 0.000004337 0.000000429 -0.000004840 13 1 0.000014026 -0.000000113 -0.000014442 14 1 0.000013987 0.000000112 -0.000014409 15 1 0.000010469 -0.000000242 -0.000012743 16 1 0.000010514 0.000000244 -0.000012791 17 16 -0.000260886 -0.000002095 0.000449667 18 8 -0.000426967 0.000001262 0.000190171 19 8 0.000096722 0.000000921 0.000047871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449667 RMS 0.000104710 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 = 0.016961850 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 = 13.68042 # 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 0.933076 -0.743993 -1.000558 2 6 0 0.932989 0.743890 -1.000541 3 6 0 1.961919 1.416361 -0.188449 4 6 0 2.870478 0.729197 0.529849 5 6 0 2.870526 -0.729104 0.529881 6 6 0 1.962028 -1.416360 -0.188406 7 6 0 0.043896 -1.470327 -1.698381 8 6 0 0.043664 1.470135 -1.698272 9 1 0 1.951891 2.506477 -0.200127 10 1 0 3.629715 1.229044 1.129810 11 1 0 3.629786 -1.228873 1.129877 12 1 0 1.952079 -2.506476 -0.200042 13 1 0 -0.733688 -1.039947 -2.314110 14 1 0 -0.733929 1.039683 -2.313940 15 1 0 0.035554 2.549977 -1.709355 16 1 0 0.035916 -2.550168 -1.709492 17 16 0 -2.111225 -0.000473 0.871690 18 8 0 -1.970050 0.000675 2.269741 19 8 0 -3.141977 0.000438 -0.085009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875057 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438153 1.346709 7 C 1.343563 2.486006 3.780433 4.218114 3.674833 8 C 2.486006 1.343562 2.441753 3.674832 4.218112 9 H 3.499175 2.187587 1.090225 2.129645 3.441770 10 H 3.962727 3.470750 2.134113 1.089147 2.184176 11 H 3.470750 3.962725 3.393674 2.184175 1.089147 12 H 2.187587 3.499174 3.922866 3.441770 2.129644 13 H 2.142687 2.772245 4.221158 4.920161 4.601658 14 H 2.772252 2.142691 3.453577 4.601662 4.920165 15 H 3.486858 2.137699 2.703539 4.045500 4.878895 16 H 2.137698 3.486856 4.664377 4.878896 4.045501 17 S 3.650466 3.650556 4.440924 5.046447 5.046343 18 O 4.435936 4.435622 4.848427 5.195063 5.195274 19 O 4.242460 4.242200 5.297668 6.087590 6.087734 6 7 8 9 10 6 C 0.000000 7 C 2.441755 0.000000 8 C 3.780432 2.940463 0.000000 9 H 3.922867 4.658345 2.638139 0.000000 10 H 3.393676 5.305032 4.573395 2.493123 0.000000 11 H 2.134114 4.573396 5.305030 4.305471 2.457916 12 H 1.090224 2.638140 4.658345 5.012953 4.305471 13 H 3.453575 1.081196 2.698897 4.925279 6.004014 14 H 4.221164 2.698903 1.081197 3.719318 5.562074 15 H 4.664377 4.020328 1.079929 2.439675 4.766940 16 H 2.703540 1.079927 4.020326 5.614161 5.937968 17 S 4.440712 3.662005 3.662094 4.893107 5.876796 18 O 4.848888 4.686771 4.686095 5.268863 5.845143 19 O 5.298006 3.862111 3.861468 5.678114 6.988639 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562072 3.719318 0.000000 14 H 6.004018 4.925286 2.079630 0.000000 15 H 5.937967 5.614161 3.720889 1.799615 0.000000 16 H 4.766943 2.439678 1.799617 3.720894 5.100145 17 S 5.876635 4.892759 3.623180 3.623134 4.216069 18 O 5.845446 5.269604 4.860368 4.859801 5.133672 19 O 6.988843 5.678666 3.442549 3.441926 4.385813 16 17 18 19 16 H 0.000000 17 S 4.215882 0.000000 18 O 5.134686 1.405162 0.000000 19 O 4.386746 1.406315 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063859 0.5674246 0.5400050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0620610794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133108570874E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 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 0.000081315 -0.000002602 -0.000096475 2 6 0.000081234 0.000002539 -0.000096311 3 6 0.000047690 -0.000003637 -0.000050181 4 6 0.000008896 0.000002275 -0.000010445 5 6 0.000008918 -0.000002297 -0.000010492 6 6 0.000047793 0.000003625 -0.000050288 7 6 0.000114721 0.000003115 -0.000133206 8 6 0.000114329 -0.000003110 -0.000132812 9 1 0.000004103 -0.000000392 -0.000004550 10 1 -0.000002978 -0.000000514 0.000000845 11 1 -0.000002976 0.000000512 0.000000841 12 1 0.000004117 0.000000392 -0.000004563 13 1 0.000012760 -0.000000114 -0.000013039 14 1 0.000012717 0.000000112 -0.000013003 15 1 0.000009564 -0.000000218 -0.000011543 16 1 0.000009613 0.000000220 -0.000011594 17 16 -0.000246746 -0.000002215 0.000422844 18 8 -0.000407661 0.000001340 0.000168736 19 8 0.000102589 0.000000967 0.000045238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422844 RMS 0.000098372 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 = 0.019083894 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92472 # 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 0.938138 -0.743981 -1.006492 2 6 0 0.938042 0.743876 -1.006466 3 6 0 1.964830 1.416351 -0.191664 4 6 0 2.871319 0.729196 0.529256 5 6 0 2.871370 -0.729103 0.529285 6 6 0 1.964946 -1.416351 -0.191629 7 6 0 0.050829 -1.470290 -1.706705 8 6 0 0.050573 1.470096 -1.706567 9 1 0 1.954972 2.506464 -0.203556 10 1 0 3.628918 1.229037 1.131277 11 1 0 3.628992 -1.228866 1.131341 12 1 0 1.955170 -2.506464 -0.203483 13 1 0 -0.725357 -1.039765 -2.324100 14 1 0 -0.725626 1.039500 -2.323897 15 1 0 0.042486 2.549924 -1.717806 16 1 0 0.042884 -2.550116 -1.717985 17 16 0 -2.116429 -0.000530 0.881063 18 8 0 -1.988831 0.000744 2.280472 19 8 0 -3.138617 0.000487 -0.084816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875057 2.438145 1.458299 0.000000 6 C 1.473234 2.526870 2.832701 2.438146 1.346711 7 C 1.343555 2.485963 3.780403 4.218106 3.674841 8 C 2.485963 1.343554 2.441762 3.674840 4.218104 9 H 3.499149 2.187584 1.090223 2.129645 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962719 3.393663 2.184166 1.089140 12 H 2.187584 3.499148 3.922844 3.441763 2.129644 13 H 2.142614 2.772081 4.221006 4.920055 4.601604 14 H 2.772088 2.142618 3.453548 4.601607 4.920059 15 H 3.486827 2.137717 2.703609 4.045569 4.878936 16 H 2.137716 3.486826 4.664375 4.878937 4.045571 17 S 3.666874 3.666975 4.451401 5.053108 5.052990 18 O 4.463843 4.463496 4.873072 5.217131 5.217363 19 O 4.245427 4.245140 5.297288 6.085017 6.085175 6 7 8 9 10 6 C 0.000000 7 C 2.441763 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638150 0.000000 10 H 3.393664 5.305019 4.573404 2.493130 0.000000 11 H 2.134115 4.573405 5.305017 4.305460 2.457903 12 H 1.090221 2.638152 4.658302 5.012928 4.305460 13 H 3.453546 1.081200 2.698670 4.925100 6.003899 14 H 4.221013 2.698677 1.081201 3.719333 5.562033 15 H 4.664376 4.020238 1.079916 2.439763 4.767023 16 H 2.703611 1.079914 4.020236 5.614141 5.938007 17 S 4.451162 3.681541 3.681640 4.902828 5.880771 18 O 4.873581 4.713993 4.713242 5.291748 5.864167 19 O 5.297659 3.868627 3.867915 5.677910 6.984823 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562031 3.719334 0.000000 14 H 6.003903 4.925108 2.079265 0.000000 15 H 5.938006 5.614142 3.720624 1.799645 0.000000 16 H 4.767025 2.439766 1.799647 3.720629 5.100040 17 S 5.880588 4.902435 3.645293 3.645239 4.233184 18 O 5.864501 5.292567 4.886830 4.886197 5.158565 19 O 6.985047 5.678516 3.452585 3.451892 4.391549 16 17 18 19 16 H 0.000000 17 S 4.232975 0.000000 18 O 5.159692 1.405215 0.000000 19 O 4.392581 1.406339 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012528 0.5653318 0.5373500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8294153507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515932850E-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=6.60D-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=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.64D-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 0.000074798 -0.000002340 -0.000087863 2 6 0.000074709 0.000002274 -0.000087683 3 6 0.000045269 -0.000003255 -0.000047385 4 6 0.000011041 0.000002032 -0.000012697 5 6 0.000011066 -0.000002056 -0.000012748 6 6 0.000045380 0.000003242 -0.000047502 7 6 0.000104201 0.000002760 -0.000119931 8 6 0.000103780 -0.000002754 -0.000119509 9 1 0.000003889 -0.000000353 -0.000004276 10 1 -0.000002358 -0.000000457 0.000000413 11 1 -0.000002357 0.000000455 0.000000409 12 1 0.000003905 0.000000352 -0.000004290 13 1 0.000011508 -0.000000109 -0.000011688 14 1 0.000011463 0.000000109 -0.000011650 15 1 0.000008682 -0.000000193 -0.000010381 16 1 0.000008735 0.000000195 -0.000010435 17 16 -0.000233365 -0.000002343 0.000396582 18 8 -0.000388565 0.000001424 0.000147389 19 8 0.000108219 0.000001017 0.000043243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396582 RMS 0.000092255 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 = 0.021606346 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16902 # 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 0.943127 -0.743969 -1.012281 2 6 0 0.943022 0.743862 -1.012244 3 6 0 1.967804 1.416340 -0.194918 4 6 0 2.872349 0.729194 0.528451 5 6 0 2.872402 -0.729102 0.528476 6 6 0 1.967928 -1.416342 -0.194892 7 6 0 0.057575 -1.470256 -1.714724 8 6 0 0.057292 1.470060 -1.714554 9 1 0 1.958109 2.506451 -0.207016 10 1 0 3.628415 1.229030 1.132388 11 1 0 3.628491 -1.228860 1.132450 12 1 0 1.958319 -2.506452 -0.206957 13 1 0 -0.717312 -1.039592 -2.333661 14 1 0 -0.717613 1.039325 -2.333420 15 1 0 0.049224 2.549873 -1.725937 16 1 0 0.049663 -2.550068 -1.726166 17 16 0 -2.121621 -0.000595 0.890438 18 8 0 -2.008014 0.000824 2.291104 19 8 0 -3.134846 0.000543 -0.084873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875057 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438140 1.346712 7 C 1.343547 2.485923 3.780373 4.218099 3.674848 8 C 2.485923 1.343547 2.441769 3.674846 4.218097 9 H 3.499124 2.187581 1.090220 2.129645 3.441756 10 H 3.962714 3.470759 2.134117 1.089133 2.184158 11 H 3.470759 3.962712 3.393651 2.184157 1.089133 12 H 2.187581 3.499123 3.922822 3.441756 2.129644 13 H 2.142543 2.771923 4.220862 4.919954 4.601551 14 H 2.771931 2.142548 3.453520 4.601555 4.919959 15 H 3.486798 2.137734 2.703677 4.045636 4.878975 16 H 2.137733 3.486796 4.664373 4.878976 4.045638 17 S 3.683154 3.683267 4.461962 5.059977 5.059843 18 O 4.491804 4.491418 4.898074 5.239792 5.240049 19 O 4.247852 4.247534 5.296568 6.082227 6.082402 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922823 4.658262 2.638159 0.000000 10 H 3.393653 5.305005 4.573411 2.493136 0.000000 11 H 2.134117 4.573413 5.305003 4.305448 2.457889 12 H 1.090219 2.638161 4.658261 5.012903 4.305449 13 H 3.453517 1.081204 2.698454 4.924928 6.003788 14 H 4.220869 2.698462 1.081206 3.719347 5.561993 15 H 4.664374 4.020153 1.079904 2.439846 4.767102 16 H 2.703678 1.079902 4.020151 5.614121 5.938044 17 S 4.461692 3.700765 3.700873 4.912624 5.885017 18 O 4.898638 4.741033 4.740194 5.314970 5.883914 19 O 5.296977 3.874431 3.873639 5.677383 6.980874 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561991 3.719348 0.000000 14 H 6.003793 4.924936 2.078917 0.000000 15 H 5.938042 5.614122 3.720372 1.799675 0.000000 16 H 4.767104 2.439850 1.799677 3.720378 5.099941 17 S 5.884810 4.912180 3.666935 3.666869 4.250044 18 O 5.884283 5.315876 4.912925 4.912214 5.183291 19 O 6.981120 5.678051 3.461705 3.460932 4.396644 16 17 18 19 16 H 0.000000 17 S 4.249812 0.000000 18 O 5.184548 1.405267 0.000000 19 O 4.397790 1.406363 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963934 0.5632167 0.5347220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6013266412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\SM_IRC_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895159478E-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=6.61D-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= 28 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-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 0.000068496 -0.000002059 -0.000079524 2 6 0.000068399 0.000001987 -0.000079332 3 6 0.000042945 -0.000002853 -0.000044651 4 6 0.000013204 0.000001774 -0.000014785 5 6 0.000013232 -0.000001800 -0.000014842 6 6 0.000043065 0.000002840 -0.000044779 7 6 0.000093972 0.000002396 -0.000107130 8 6 0.000093518 -0.000002388 -0.000106674 9 1 0.000003685 -0.000000311 -0.000004009 10 1 -0.000001739 -0.000000397 0.000000016 11 1 -0.000001737 0.000000395 0.000000012 12 1 0.000003702 0.000000311 -0.000004024 13 1 0.000010279 -0.000000101 -0.000010392 14 1 0.000010230 0.000000100 -0.000010352 15 1 0.000007827 -0.000000167 -0.000009261 16 1 0.000007884 0.000000170 -0.000009321 17 16 -0.000220813 -0.000002480 0.000370949 18 8 -0.000369737 0.000001516 0.000126159 19 8 0.000113588 0.000001068 0.000041941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370949 RMS 0.000086389 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 = 0.024604489 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41332 # 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 -14.41332 2 -0.01735 -14.16902 3 -0.01731 -13.92472 4 -0.01727 -13.68042 5 -0.01722 -13.43612 6 -0.01717 -13.19181 7 -0.01712 -12.94750 8 -0.01706 -12.70320 9 -0.01700 -12.45889 10 -0.01694 -12.21458 11 -0.01688 -11.97027 12 -0.01681 -11.72596 13 -0.01673 -11.48165 14 -0.01666 -11.23734 15 -0.01658 -10.99302 16 -0.01650 -10.74871 17 -0.01641 -10.50440 18 -0.01632 -10.26009 19 -0.01623 -10.01578 20 -0.01614 -9.77146 21 -0.01604 -9.52715 22 -0.01593 -9.28284 23 -0.01583 -9.03853 24 -0.01572 -8.79421 25 -0.01560 -8.54990 26 -0.01549 -8.30559 27 -0.01536 -8.06128 28 -0.01523 -7.81697 29 -0.01510 -7.57266 30 -0.01495 -7.32835 31 -0.01480 -7.08404 32 -0.01464 -6.83973 33 -0.01447 -6.59542 34 -0.01429 -6.35111 35 -0.01409 -6.10680 36 -0.01388 -5.86249 37 -0.01366 -5.61818 38 -0.01341 -5.37387 39 -0.01315 -5.12957 40 -0.01286 -4.88527 41 -0.01255 -4.64098 42 -0.01221 -4.39670 43 -0.01184 -4.15243 44 -0.01143 -3.90816 45 -0.01098 -3.66390 46 -0.01049 -3.41965 47 -0.00995 -3.17540 48 -0.00935 -2.93116 49 -0.00869 -2.68691 50 -0.00797 -2.44266 51 -0.00718 -2.19840 52 -0.00634 -1.95413 53 -0.00543 -1.70986 54 -0.00448 -1.46558 55 -0.00351 -1.22130 56 -0.00254 -0.97702 57 -0.00162 -0.73275 58 -0.00082 -0.48849 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48849 63 -0.00340 0.73276 64 -0.00647 0.97705 65 -0.01052 1.22133 66 -0.01536 1.46561 67 -0.02077 1.70989 68 -0.02655 1.95417 69 -0.03252 2.19845 70 -0.03854 2.44273 71 -0.04448 2.68701 72 -0.05024 2.93129 73 -0.05572 3.17557 74 -0.06083 3.41983 75 -0.06549 3.66408 76 -0.06964 3.90829 77 -0.07325 4.15243 78 -0.07631 4.39646 79 -0.07884 4.64034 80 -0.08093 4.88412 81 -0.08267 5.12796 82 -0.08415 5.37195 83 -0.08540 5.61600 84 -0.08648 5.86005 85 -0.08741 6.10404 86 -0.08822 6.34799 87 -0.08895 6.59197 88 -0.08963 6.83603 89 -0.09026 7.08017 90 -0.09087 7.32439 91 -0.09145 7.56865 92 -0.09202 7.81293 93 -0.09257 8.05723 94 -0.09310 8.30153 95 -0.09362 8.54584 96 -0.09413 8.79015 97 -0.09462 9.03446 98 -0.09510 9.27877 99 -0.09556 9.52308 100 -0.09601 9.76739 101 -0.09645 10.01170 102 -0.09688 10.25601 103 -0.09729 10.50032 104 -0.09769 10.74463 105 -0.09807 10.98894 106 -0.09845 11.23326 107 -0.09881 11.47757 108 -0.09916 11.72188 109 -0.09950 11.96619 110 -0.09983 12.21050 111 -0.10015 12.45481 112 -0.10045 12.69912 113 -0.10075 12.94344 114 -0.10103 13.18775 115 -0.10131 13.43206 116 -0.10157 13.67637 117 -0.10182 13.92068 118 -0.10207 14.16499 119 -0.10230 14.40931 120 -0.10253 14.65362 121 -0.10274 14.89793 122 -0.10295 15.14224 123 -0.10315 15.38655 124 -0.10333 15.63086 125 -0.10351 15.87517 126 -0.10369 16.11948 127 -0.10385 16.36379 128 -0.10401 16.60811 129 -0.10415 16.85242 130 -0.10429 17.09673 131 -0.10443 17.34104 132 -0.10455 17.58535 133 -0.10467 17.82966 134 -0.10478 18.07397 135 -0.10488 18.31828 136 -0.10498 18.56260 137 -0.10507 18.80691 138 -0.10515 19.05122 139 -0.10523 19.29553 140 -0.10530 19.53985 141 -0.10536 19.78416 142 -0.10541 20.02847 143 -0.10547 20.27279 144 -0.10551 20.51710 145 -0.10555 20.76142 -------------------------------------------------------------------------- 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 0.943127 -0.743969 -1.012281 2 6 0 0.943022 0.743862 -1.012244 3 6 0 1.967804 1.416340 -0.194918 4 6 0 2.872349 0.729194 0.528451 5 6 0 2.872402 -0.729102 0.528476 6 6 0 1.967928 -1.416342 -0.194892 7 6 0 0.057575 -1.470256 -1.714724 8 6 0 0.057292 1.470060 -1.714554 9 1 0 1.958109 2.506451 -0.207016 10 1 0 3.628415 1.229030 1.132388 11 1 0 3.628491 -1.228860 1.132450 12 1 0 1.958319 -2.506452 -0.206957 13 1 0 -0.717312 -1.039592 -2.333661 14 1 0 -0.717613 1.039325 -2.333420 15 1 0 0.049224 2.549873 -1.725937 16 1 0 0.049663 -2.550068 -1.726166 17 16 0 -2.121621 -0.000595 0.890438 18 8 0 -2.008014 0.000824 2.291104 19 8 0 -3.134846 0.000543 -0.084873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875057 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438140 1.346712 7 C 1.343547 2.485923 3.780373 4.218099 3.674848 8 C 2.485923 1.343547 2.441769 3.674846 4.218097 9 H 3.499124 2.187581 1.090220 2.129645 3.441756 10 H 3.962714 3.470759 2.134117 1.089133 2.184158 11 H 3.470759 3.962712 3.393651 2.184157 1.089133 12 H 2.187581 3.499123 3.922822 3.441756 2.129644 13 H 2.142543 2.771923 4.220862 4.919954 4.601551 14 H 2.771931 2.142548 3.453520 4.601555 4.919959 15 H 3.486798 2.137734 2.703677 4.045636 4.878975 16 H 2.137733 3.486796 4.664373 4.878976 4.045638 17 S 3.683154 3.683267 4.461962 5.059977 5.059843 18 O 4.491804 4.491418 4.898074 5.239792 5.240049 19 O 4.247852 4.247534 5.296568 6.082227 6.082402 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922823 4.658262 2.638159 0.000000 10 H 3.393653 5.305005 4.573411 2.493136 0.000000 11 H 2.134117 4.573413 5.305003 4.305448 2.457889 12 H 1.090219 2.638161 4.658261 5.012903 4.305449 13 H 3.453517 1.081204 2.698454 4.924928 6.003788 14 H 4.220869 2.698462 1.081206 3.719347 5.561993 15 H 4.664374 4.020153 1.079904 2.439846 4.767102 16 H 2.703678 1.079902 4.020151 5.614121 5.938044 17 S 4.461692 3.700765 3.700873 4.912624 5.885017 18 O 4.898638 4.741033 4.740194 5.314970 5.883914 19 O 5.296977 3.874431 3.873639 5.677383 6.980874 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561991 3.719348 0.000000 14 H 6.003793 4.924936 2.078917 0.000000 15 H 5.938042 5.614122 3.720372 1.799675 0.000000 16 H 4.767104 2.439850 1.799677 3.720378 5.099941 17 S 5.884810 4.912180 3.666935 3.666869 4.250044 18 O 5.884283 5.315876 4.912925 4.912214 5.183291 19 O 6.981120 5.678051 3.461705 3.460932 4.396644 16 17 18 19 16 H 0.000000 17 S 4.249812 0.000000 18 O 5.184548 1.405267 0.000000 19 O 4.397790 1.406363 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963934 0.5632167 0.5347220 ********************************************************************** 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 -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 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 -0.29803 -0.30597 2 1PX -0.00116 -0.00199 0.03835 0.14468 -0.00082 3 1PY 0.00021 0.00093 0.04477 -0.01631 0.20503 4 1PZ 0.00017 -0.00096 0.03216 0.11372 -0.00187 5 2 C 1S 0.00106 0.00952 0.39489 -0.29803 0.30598 6 1PX -0.00117 -0.00199 0.03835 0.14469 0.00079 7 1PY -0.00021 -0.00093 -0.04477 0.01633 0.20503 8 1PZ 0.00017 -0.00096 0.03215 0.11371 0.00188 9 3 C 1S 0.00001 0.00421 0.34879 0.14056 0.37626 10 1PX -0.00024 -0.00097 -0.00420 0.14034 -0.03199 11 1PY -0.00002 -0.00139 -0.11781 -0.05643 -0.00121 12 1PZ -0.00003 -0.00083 -0.00274 0.11196 -0.02498 13 4 C 1S -0.00012 0.00279 0.33119 0.37183 0.17153 14 1PX -0.00002 -0.00105 -0.09027 -0.02341 -0.06566 15 1PY 0.00000 -0.00039 -0.04643 -0.06096 0.11822 16 1PZ 0.00002 -0.00090 -0.07199 -0.01875 -0.05239 17 5 C 1S -0.00012 0.00279 0.33119 0.37183 -0.17153 18 1PX -0.00002 -0.00105 -0.09027 -0.02342 0.06564 19 1PY 0.00000 0.00039 0.04642 0.06095 0.11823 20 1PZ 0.00002 -0.00090 -0.07200 -0.01875 0.05238 21 6 C 1S 0.00001 0.00421 0.34880 0.14056 -0.37625 22 1PX -0.00024 -0.00097 -0.00421 0.14033 0.03198 23 1PY 0.00002 0.00139 0.11781 0.05645 -0.00121 24 1PZ -0.00003 -0.00083 -0.00274 0.11196 0.02498 25 7 C 1S 0.00153 0.00853 0.19151 -0.33306 -0.30886 26 1PX -0.00075 -0.00003 0.06943 -0.05129 -0.08715 27 1PY 0.00067 0.00273 0.06282 -0.08565 -0.00884 28 1PZ 0.00064 0.00155 0.05569 -0.04146 -0.06987 29 8 C 1S 0.00154 0.00853 0.19151 -0.33305 0.30887 30 1PX -0.00075 -0.00003 0.06944 -0.05131 0.08716 31 1PY -0.00067 -0.00273 -0.06281 0.08565 -0.00883 32 1PZ 0.00064 0.00155 0.05568 -0.04144 0.06987 33 9 H 1S 0.00005 0.00141 0.10908 0.03294 0.17366 34 10 H 1S -0.00005 0.00069 0.09721 0.14311 0.06869 35 11 H 1S -0.00005 0.00069 0.09722 0.14311 -0.06869 36 12 H 1S 0.00005 0.00141 0.10908 0.03294 -0.17366 37 13 H 1S 0.00165 0.00538 0.06855 -0.14797 -0.09078 38 14 H 1S 0.00166 0.00538 0.06855 -0.14796 0.09078 39 15 H 1S 0.00058 0.00281 0.06348 -0.11311 0.13999 40 16 H 1S 0.00057 0.00281 0.06348 -0.11312 -0.13999 41 17 S 1S 0.63470 0.00557 0.00208 -0.00333 -0.00001 42 1PX -0.18381 -0.21343 0.00953 -0.01006 0.00000 43 1PY 0.00053 -0.00005 0.00000 0.00000 0.00305 44 1PZ 0.09202 -0.44680 0.00462 0.00059 0.00000 45 1D 0 0.08981 -0.05039 0.00080 -0.00050 0.00000 46 1D+1 0.07487 0.04882 -0.00124 0.00123 0.00000 47 1D-1 0.00005 -0.00018 0.00000 0.00000 -0.00012 48 1D+2 0.03127 0.02974 -0.00059 0.00055 0.00000 49 1D-2 -0.00005 -0.00008 0.00000 0.00000 0.00008 50 18 O 1S 0.45519 -0.58096 0.00927 -0.00461 0.00000 51 1PX -0.05034 -0.00379 0.00127 -0.00181 0.00000 52 1PY -0.00019 0.00022 0.00000 0.00000 0.00074 53 1PZ -0.25629 0.17747 -0.00305 0.00168 0.00000 54 19 O 1S 0.44518 0.58843 -0.01266 0.01082 0.00000 55 1PX 0.16422 0.14301 -0.00144 -0.00081 0.00000 56 1PY -0.00014 -0.00019 0.00000 0.00000 0.00101 57 1PZ 0.19918 0.11297 -0.00339 0.00370 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 1 1 C 1S -0.14304 -0.16697 -0.22390 0.00419 0.19709 2 1PX 0.13030 -0.19233 0.02906 0.00206 0.12819 3 1PY 0.09481 -0.07115 -0.31046 0.00067 -0.11175 4 1PZ 0.10301 -0.15349 0.02169 -0.00619 0.10280 5 2 C 1S 0.14304 -0.16697 -0.22389 0.00418 -0.19710 6 1PX -0.13033 -0.19235 0.02902 0.00206 -0.12820 7 1PY 0.09480 0.07113 0.31047 -0.00067 -0.11176 8 1PZ -0.10299 -0.15347 0.02170 -0.00619 -0.10278 9 3 C 1S -0.28581 -0.20990 0.27562 -0.00422 -0.14151 10 1PX -0.15032 0.12386 0.02793 -0.00010 0.22349 11 1PY 0.01424 0.01250 0.20762 -0.00210 -0.01753 12 1PZ -0.12015 0.09863 0.02205 -0.00233 0.17809 13 4 C 1S -0.29003 0.28510 -0.09216 0.00214 0.23901 14 1PX 0.05714 0.14795 -0.08409 0.00308 0.06626 15 1PY -0.19024 -0.12356 0.20387 -0.00368 0.14437 16 1PZ 0.04568 0.11820 -0.06738 0.00139 0.05284 17 5 C 1S 0.29003 0.28511 -0.09216 0.00213 -0.23900 18 1PX -0.05712 0.14795 -0.08408 0.00307 -0.06627 19 1PY -0.19025 0.12357 -0.20388 0.00368 0.14436 20 1PZ -0.04567 0.11819 -0.06737 0.00139 -0.05284 21 6 C 1S 0.28581 -0.20990 0.27562 -0.00421 0.14151 22 1PX 0.15031 0.12387 0.02795 -0.00010 -0.22348 23 1PY 0.01426 -0.01249 -0.20762 0.00210 -0.01756 24 1PZ 0.12016 0.09863 0.02206 -0.00234 -0.17810 25 7 C 1S -0.34708 0.29647 0.17154 0.00347 -0.25729 26 1PX -0.02860 -0.08565 -0.04433 0.00492 0.16906 27 1PY -0.00953 -0.01012 -0.17990 0.00003 0.06836 28 1PZ -0.02334 -0.06775 -0.03554 -0.00256 0.13430 29 8 C 1S 0.34708 0.29646 0.17154 0.00348 0.25729 30 1PX 0.02860 -0.08566 -0.04436 0.00491 -0.16909 31 1PY -0.00953 0.01011 0.17989 -0.00002 0.06835 32 1PZ 0.02334 -0.06774 -0.03552 -0.00257 -0.13427 33 9 H 1S -0.11763 -0.08609 0.24981 -0.00320 -0.07746 34 10 H 1S -0.14196 0.19272 -0.04385 0.00174 0.19524 35 11 H 1S 0.14196 0.19273 -0.04385 0.00174 -0.19524 36 12 H 1S 0.11763 -0.08609 0.24981 -0.00319 0.07747 37 13 H 1S -0.13693 0.19895 0.07614 -0.00034 -0.21165 38 14 H 1S 0.13693 0.19895 0.07614 -0.00033 0.21165 39 15 H 1S 0.15400 0.14383 0.18703 0.00133 0.16763 40 16 H 1S -0.15400 0.14384 0.18703 0.00132 -0.16763 41 17 S 1S -0.00001 0.00435 -0.00536 -0.51893 0.00001 42 1PX 0.00000 0.00521 -0.00298 -0.05931 0.00001 43 1PY 0.00337 0.00000 0.00000 0.00017 0.00375 44 1PZ 0.00000 -0.00293 0.00126 0.02824 0.00000 45 1D 0 0.00000 0.00045 0.00027 0.01495 0.00000 46 1D+1 0.00000 -0.00071 0.00011 0.01166 0.00000 47 1D-1 -0.00017 0.00000 0.00000 0.00001 -0.00022 48 1D+2 0.00000 -0.00053 -0.00012 0.00651 0.00000 49 1D-2 0.00005 0.00000 0.00000 -0.00002 -0.00016 50 18 O 1S 0.00000 0.00014 0.00471 0.52038 -0.00001 51 1PX 0.00000 0.00131 -0.00094 0.01192 0.00000 52 1PY 0.00093 0.00000 0.00000 0.00033 0.00160 53 1PZ 0.00000 -0.00109 0.00238 0.30231 -0.00001 54 19 O 1S 0.00000 -0.00777 0.00355 0.52102 -0.00001 55 1PX 0.00000 0.00367 -0.00182 -0.22667 0.00001 56 1PY 0.00148 0.00000 0.00000 0.00027 0.00302 57 1PZ 0.00000 -0.00264 -0.00147 -0.20118 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 1 1 C 1S -0.09869 0.02691 0.21131 -0.00143 -0.00145 2 1PX 0.10912 0.13352 -0.11904 0.00242 -0.01299 3 1PY 0.08552 -0.25932 -0.07923 -0.00043 -0.00467 4 1PZ 0.08613 0.10530 -0.09269 -0.00429 0.04930 5 2 C 1S -0.09869 0.02691 -0.21131 0.00142 -0.00145 6 1PX 0.10913 0.13348 0.11908 -0.00247 -0.01297 7 1PY -0.08551 0.25934 -0.07920 -0.00037 0.00467 8 1PZ 0.08612 0.10530 0.09265 0.00451 0.04927 9 3 C 1S -0.00922 -0.07305 0.17410 0.00074 0.00151 10 1PX 0.04982 -0.22268 -0.02094 -0.00168 -0.03341 11 1PY -0.28385 -0.09907 0.21904 -0.00296 0.00480 12 1PZ 0.04016 -0.17778 -0.01775 0.00155 0.00587 13 4 C 1S -0.03067 0.02995 -0.18646 0.00003 -0.00138 14 1PX -0.27490 0.08990 -0.11120 -0.00200 0.00172 15 1PY -0.13999 -0.30580 -0.08144 -0.00030 -0.01172 16 1PZ -0.21938 0.07194 -0.08917 -0.00047 0.02677 17 5 C 1S -0.03067 0.02995 0.18646 -0.00003 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0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.90423 42 1PX 0.00000 0.86366 43 1PY 0.00000 0.00000 0.75578 44 1PZ 0.00000 0.00000 0.00000 0.79477 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.22359 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.19538 47 1D-1 0.00000 0.07290 48 1D+2 0.00000 0.00000 0.02681 49 1D-2 0.00000 0.00000 0.00000 0.01961 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86910 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.64578 52 1PY 0.00000 1.57406 53 1PZ 0.00000 0.00000 1.47879 54 19 O 1S 0.00000 0.00000 0.00000 1.86927 55 1PX 0.00000 0.00000 0.00000 0.00000 1.62725 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.57792 57 1PZ 0.00000 1.50195 Gross orbital populations: 1 1 1 C 1S 1.09017 2 1PX 0.95138 3 1PY 0.94966 4 1PZ 0.95513 5 2 C 1S 1.09017 6 1PX 0.95140 7 1PY 0.94966 8 1PZ 0.95514 9 3 C 1S 1.11364 10 1PX 0.99160 11 1PY 1.07148 12 1PZ 0.99759 13 4 C 1S 1.10788 14 1PX 1.02369 15 1PY 0.99063 16 1PZ 1.01085 17 5 C 1S 1.10788 18 1PX 1.02368 19 1PY 0.99062 20 1PZ 1.01084 21 6 C 1S 1.11364 22 1PX 0.99162 23 1PY 1.07148 24 1PZ 0.99761 25 7 C 1S 1.12548 26 1PX 1.06554 27 1PY 1.12158 28 1PZ 1.05649 29 8 C 1S 1.12549 30 1PX 1.06552 31 1PY 1.12160 32 1PZ 1.05646 33 9 H 1S 0.84756 34 10 H 1S 0.85164 35 11 H 1S 0.85164 36 12 H 1S 0.84757 37 13 H 1S 0.83601 38 14 H 1S 0.83600 39 15 H 1S 0.84157 40 16 H 1S 0.84157 41 17 S 1S 1.90423 42 1PX 0.86366 43 1PY 0.75578 44 1PZ 0.79477 45 1D 0 0.22359 46 1D+1 0.19538 47 1D-1 0.07290 48 1D+2 0.02681 49 1D-2 0.01961 50 18 O 1S 1.86910 51 1PX 1.64578 52 1PY 1.57406 53 1PZ 1.47879 54 19 O 1S 1.86927 55 1PX 1.62725 56 1PY 1.57792 57 1PZ 1.50195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946337 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946374 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174312 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133045 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133019 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174345 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 4.369094 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369062 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851640 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851644 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847567 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.836007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836004 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841569 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841575 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567730 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576386 Mulliken charges: 1 1 C 0.053663 2 C 0.053626 3 C -0.174312 4 C -0.133045 5 C -0.133019 6 C -0.174345 7 C -0.369094 8 C -0.369062 9 H 0.152436 10 H 0.148360 11 H 0.148356 12 H 0.152433 13 H 0.163993 14 H 0.163996 15 H 0.158431 16 H 0.158425 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053663 2 C 0.053626 3 C -0.021876 4 C 0.015315 5 C 0.015338 6 C -0.021913 7 C -0.046676 8 C -0.046635 17 S 1.143274 18 O -0.567730 19 O -0.576386 APT charges: 1 1 C 0.053663 2 C 0.053626 3 C -0.174312 4 C -0.133045 5 C -0.133019 6 C -0.174345 7 C -0.369094 8 C -0.369062 9 H 0.152436 10 H 0.148360 11 H 0.148356 12 H 0.152433 13 H 0.163993 14 H 0.163996 15 H 0.158431 16 H 0.158425 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053663 2 C 0.053626 3 C -0.021876 4 C 0.015315 5 C 0.015338 6 C -0.021913 7 C -0.046676 8 C -0.046635 17 S 1.143274 18 O -0.567730 19 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4966 Y= -0.0055 Z= -0.6504 Tot= 2.5799 N-N= 3.206013266412D+02 E-N=-5.697953804727D+02 KE=-3.403485299906D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895381 2 O -1.121863 -0.873058 3 O -1.094147 -1.101098 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 -0.771722 -0.772041 9 O -0.737627 -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 -0.562325 -0.375240 15 O -0.547342 -0.372365 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 -0.452403 -0.442528 23 O -0.442904 -0.264095 24 O -0.441917 -0.261695 25 O -0.430907 -0.438702 26 O -0.404430 -0.419053 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 -0.016111 -0.111599 32 V 0.013976 -0.076658 33 V 0.033614 -0.272538 34 V 0.034334 -0.267731 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 -0.199273 42 V 0.192496 -0.205129 43 V 0.194110 -0.222465 44 V 0.207363 -0.208130 45 V 0.210345 -0.222041 46 V 0.213361 -0.238136 47 V 0.215395 -0.234771 48 V 0.218523 -0.238091 49 V 0.220342 -0.200918 50 V 0.222639 -0.219949 51 V 0.223673 -0.242324 52 V 0.235630 -0.243743 53 V 0.305938 -0.036799 54 V 0.313182 -0.113555 55 V 0.315887 -0.087411 56 V 0.328452 -0.090410 57 V 0.353980 -0.037955 Total kinetic energy from orbitals=-3.403485299906D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.163 -0.008 70.631 51.867 0.012 77.916 This type of calculation cannot be archived. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 9 minutes 52.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 18:55:13 2018.